#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:56:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179996 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/90/7029081.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_7029081
loop_
_publ_author_name
'Krytchankou, Ilya S.'
'Krupenya, Dmitry V.'
'Karttunen, Antti J.'
'Tunik, Sergey P.'
'Pakkanen, Tapani A.'
'Chou, Pi-Tai'
'Koshevoy, Igor O.'
_publ_section_title
;
 Triphosphine-supported bimetallic Au(I)-M(I) (M = Ag, Cu) alkynyl
 clusters.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3383
_journal_page_last               3394
_journal_paper_doi               10.1039/c3dt52658e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C112 H124 Au6 Cu2 O6 P6, 2(F6 P), 3(C3 H6 O), 2(C H2 Cl2)'
_chemical_formula_sum            'C123 H146 Au6 Cl4 Cu2 F12 O9 P8'
_chemical_formula_weight         3694.84
_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                 97.286(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.6618(9)
_cell_length_b                   16.3116(5)
_cell_length_c                   25.0341(7)
_cell_measurement_reflns_used    9605
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.94
_cell_measurement_theta_min      2.22
_cell_volume                     13634.7(7)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            77499
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    6.975
_exptl_absorpt_correction_T_max  0.3666
_exptl_absorpt_correction_T_min  0.1416
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7136
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         2.166
_refine_diff_density_min         -2.639
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         18071
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0622
_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)+(0.0000P)²+549.7927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                14423
_reflns_number_total             18071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52658e.txt
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7029081
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
C1 C 0.9911(3) 0.7692(6) 0.3367(4) 0.028(2) Uani 1 1 d .
C2 C 0.9706(3) 0.8115(5) 0.3608(4) 0.0249(18) Uani 1 1 d .
C3 C 1.0330(3) 0.6989(5) 0.4636(4) 0.0242(18) Uani 1 1 d .
C4 C 1.0243(3) 0.7473(6) 0.4963(4) 0.0256(19) Uani 1 1 d .
C5 C 1.0931(3) 0.8505(6) 0.4116(4) 0.031(2) Uani 1 1 d .
C6 C 1.0703(3) 0.9086(5) 0.3996(4) 0.0251(19) Uani 1 1 d .
C7 C 0.9411(3) 0.8617(6) 0.3866(4) 0.027(2) Uani 1 1 d .
C8 C 0.9184(3) 0.9197(6) 0.3460(4) 0.031(2) Uani 1 1 d .
H01C H 0.9059 0.8880 0.3146 0.037 Uiso 1 1 calc R
H01D H 0.9374 0.9592 0.3331 0.037 Uiso 1 1 calc R
C008 C 1.0853(3) 0.5194(5) 0.3022(4) 0.0237(18) Uani 1 1 d .
H00A H 1.0622 0.4813 0.2978 0.028 Uiso 1 1 calc R
H00B H 1.1077 0.4921 0.2871 0.028 Uiso 1 1 calc R
C9 C 0.8858(3) 0.9670(7) 0.3713(5) 0.044(3) Uani 1 1 d .
H04I H 0.8986 1.0027 0.4005 0.053 Uiso 1 1 calc R
H04J H 0.8709 1.0026 0.3436 0.053 Uiso 1 1 calc R
C009 C 1.1525(3) 0.5706(5) 0.3782(4) 0.0235(18) Uani 1 1 d .
H00C H 1.1704 0.5221 0.3810 0.028 Uiso 1 1 calc R
H00D H 1.1564 0.6003 0.3447 0.028 Uiso 1 1 calc R
C10 C 0.8570(3) 0.9095(8) 0.3937(5) 0.046(3) Uani 1 1 d .
H05A H 0.8430 0.8758 0.3643 0.055 Uiso 1 1 calc R
H05B H 0.8367 0.9415 0.4102 0.055 Uiso 1 1 calc R
C11 C 0.8795(3) 0.8539(8) 0.4359(5) 0.041(3) Uani 1 1 d .
H04G H 0.8607 0.8151 0.4497 0.050 Uiso 1 1 calc R
H04H H 0.8923 0.8871 0.4664 0.050 Uiso 1 1 calc R
C12 C 0.9116(3) 0.8065(6) 0.4103(5) 0.035(2) Uani 1 1 d .
H01A H 0.9265 0.7708 0.4379 0.042 Uiso 1 1 calc R
H01B H 0.8983 0.7707 0.3815 0.042 Uiso 1 1 calc R
C13 C 1.0183(3) 0.8055(5) 0.5395(4) 0.0235(18) Uani 1 1 d .
C14 C 1.0187(3) 0.7605(7) 0.5930(4) 0.034(2) Uani 1 1 d .
H02A H 0.9987 0.7157 0.5887 0.040 Uiso 1 1 calc R
H02B H 1.0107 0.7991 0.6203 0.040 Uiso 1 1 calc R
C15 C 1.0597(3) 0.7247(7) 0.6131(5) 0.040(3) Uani 1 1 d .
H04A H 1.0658 0.6799 0.5887 0.048 Uiso 1 1 calc R
H04B H 1.0592 0.7010 0.6494 0.048 Uiso 1 1 calc R
C16 C 1.0929(3) 0.7897(7) 0.6157(5) 0.040(3) Uani 1 1 d .
H04E H 1.0890 0.8304 0.6439 0.049 Uiso 1 1 calc R
H04F H 1.1192 0.7632 0.6257 0.049 Uiso 1 1 calc R
C17 C 1.0926(3) 0.8329(6) 0.5621(4) 0.033(2) Uani 1 1 d .
H03C H 1.0996 0.7933 0.5348 0.039 Uiso 1 1 calc R
H03D H 1.1130 0.8768 0.5656 0.039 Uiso 1 1 calc R
C18 C 1.0519(3) 0.8698(6) 0.5435(4) 0.030(2) Uani 1 1 d .
H03A H 1.0523 0.8957 0.5078 0.036 Uiso 1 1 calc R
H03B H 1.0461 0.9132 0.5692 0.036 Uiso 1 1 calc R
C19 C 1.0536(3) 0.9897(5) 0.3843(4) 0.0254(19) Uani 1 1 d .
C20 C 1.0861(3) 1.0550(6) 0.3881(6) 0.043(3) Uani 1 1 d .
H03E H 1.1021 1.0528 0.4241 0.052 Uiso 1 1 calc R
H03F H 1.0736 1.1100 0.3836 0.052 Uiso 1 1 calc R
C21 C 1.1146(4) 1.0405(8) 0.3426(6) 0.052(3) Uani 1 1 d .
H04K H 1.1332 1.0874 0.3422 0.063 Uiso 1 1 calc R
H04L H 1.1307 0.9904 0.3511 0.063 Uiso 1 1 calc R
C22 C 1.0905(4) 1.0315(10) 0.2871(7) 0.068(4) Uani 1 1 d .
H11A H 1.0789 1.0854 0.2757 0.082 Uiso 1 1 calc R
H11B H 1.1089 1.0153 0.2610 0.082 Uiso 1 1 calc R
C23 C 1.0576(4) 0.9701(10) 0.2851(6) 0.058(4) Uani 1 1 d .
H11C H 1.0693 0.9145 0.2905 0.070 Uiso 1 1 calc R
H11D H 1.0415 0.9717 0.2492 0.070 Uiso 1 1 calc R
C24 C 1.0310(3) 0.9868(7) 0.3276(5) 0.043(3) Uani 1 1 d .
H04C H 1.0103 0.9435 0.3261 0.052 Uiso 1 1 calc R
H04D H 1.0172 1.0398 0.3198 0.052 Uiso 1 1 calc R
C25 C 1.1173(3) 0.6665(6) 0.2555(4) 0.027(2) Uani 1 1 d .
C26 C 1.1206(3) 0.7488(7) 0.2711(5) 0.038(2) Uani 1 1 d .
H019 H 1.0992 0.7743 0.2860 0.045 Uiso 1 1 calc R
C27 C 1.1551(4) 0.7940(7) 0.2651(5) 0.046(3) Uani 1 1 d .
H050 H 1.1573 0.8501 0.2751 0.055 Uiso 1 1 calc R
C28 C 1.1854(4) 0.7551(9) 0.2447(6) 0.056(4) Uani 1 1 d .
H049 H 1.2091 0.7849 0.2410 0.067 Uiso 1 1 calc R
C29 C 1.1831(4) 0.6740(9) 0.2290(5) 0.052(3) Uani 1 1 d .
H122 H 1.2051 0.6492 0.2149 0.062 Uiso 1 1 calc R
C30 C 1.1490(3) 0.6287(7) 0.2338(4) 0.036(2) Uani 1 1 d .
H042 H 1.1471 0.5730 0.2225 0.044 Uiso 1 1 calc R
C31 C 1.0556(3) 0.5692(6) 0.1963(4) 0.032(2) Uani 1 1 d .
C32 C 1.0663(4) 0.6056(7) 0.1498(5) 0.049(3) Uani 1 1 d .
H053 H 1.0832 0.6524 0.1523 0.058 Uiso 1 1 calc R
C33 C 1.0520(5) 0.5734(9) 0.1003(5) 0.065(4) Uani 1 1 d .
H059 H 1.0588 0.5995 0.0688 0.078 Uiso 1 1 calc R
C34 C 1.0289(4) 0.5063(9) 0.0951(5) 0.052(4) Uani 1 1 d .
H052 H 1.0207 0.4837 0.0605 0.063 Uiso 1 1 calc R
C35 C 1.0170(4) 0.4702(9) 0.1399(5) 0.053(3) Uani 1 1 d .
H058 H 0.9996 0.4242 0.1362 0.063 Uiso 1 1 calc R
C36 C 1.0303(3) 0.5009(7) 0.1903(6) 0.047(3) Uani 1 1 d .
H037 H 1.0222 0.4753 0.2212 0.056 Uiso 1 1 calc R
C37 C 1.1015(3) 0.4334(6) 0.4012(4) 0.028(2) Uani 1 1 d .
C38 C 1.0791(3) 0.4149(6) 0.4422(4) 0.032(2) Uani 1 1 d .
H036 H 1.0642 0.4565 0.4570 0.039 Uiso 1 1 calc R
C39 C 1.0786(4) 0.3350(7) 0.4617(5) 0.046(3) Uani 1 1 d .
H051 H 1.0632 0.3226 0.4900 0.055 Uiso 1 1 calc R
C40 C 1.0998(4) 0.2748(7) 0.4409(5) 0.050(3) Uani 1 1 d .
H057 H 1.0990 0.2204 0.4543 0.059 Uiso 1 1 calc R
C41 C 1.1225(5) 0.2926(8) 0.4003(6) 0.066(4) Uani 1 1 d .
H123 H 1.1373 0.2503 0.3857 0.079 Uiso 1 1 calc R
C42 C 1.1241(4) 0.3716(6) 0.3806(5) 0.049(3) Uani 1 1 d .
H054 H 1.1404 0.3839 0.3534 0.059 Uiso 1 1 calc R
C43 C 1.1632(3) 0.5731(6) 0.4938(4) 0.0268(19) Uani 1 1 d .
C44 C 1.1421(3) 0.5992(7) 0.5332(5) 0.037(2) Uani 1 1 d .
H030 H 1.1297 0.6516 0.5302 0.045 Uiso 1 1 calc R
C45 C 1.1381(4) 0.5503(8) 0.5788(5) 0.050(3) Uani 1 1 d .
H056 H 1.1238 0.5693 0.6068 0.060 Uiso 1 1 calc R
C46 C 1.1558(4) 0.4733(9) 0.5810(6) 0.057(4) Uani 1 1 d .
H117 H 1.1540 0.4397 0.6116 0.069 Uiso 1 1 calc R
C47 C 1.1758(4) 0.4442(8) 0.5408(5) 0.051(3) Uani 1 1 d .
H043 H 1.1866 0.3904 0.5425 0.062 Uiso 1 1 calc R
C48 C 1.1800(4) 0.4950(6) 0.4971(4) 0.040(3) Uani 1 1 d .
H040 H 1.1945 0.4762 0.4694 0.047 Uiso 1 1 calc R
C49 C 1.2186(3) 0.6611(6) 0.4326(4) 0.029(2) Uani 1 1 d .
C50 C 1.2491(3) 0.6370(10) 0.4705(6) 0.056(4) Uani 1 1 d .
H060 H 1.2435 0.6041 0.4999 0.068 Uiso 1 1 calc R
C51 C 1.2880(4) 0.6602(11) 0.4662(7) 0.068(5) Uani 1 1 d .
H121 H 1.3091 0.6423 0.4923 0.081 Uiso 1 1 calc R
C52 C 1.2963(4) 0.7088(10) 0.4245(7) 0.062(4) Uani 1 1 d .
H120 H 1.3231 0.7246 0.4216 0.075 Uiso 1 1 calc R
C53 C 1.2665(4) 0.7339(10) 0.3883(7) 0.065(4) Uani 1 1 d .
H119 H 1.2725 0.7675 0.3594 0.078 Uiso 1 1 calc R
C54 C 1.2270(4) 0.7126(9) 0.3910(6) 0.059(4) Uani 1 1 d .
H118 H 1.2062 0.7327 0.3652 0.070 Uiso 1 1 calc R
C55 C 0.2387(8) 0.9594(19) 0.3620(12) 0.154(12) Uani 1 1 d .
H13A H 0.2329 0.9394 0.3245 0.185 Uiso 1 1 calc R
H13B H 0.2657 0.9400 0.3770 0.185 Uiso 1 1 calc R
C56 C 0.3094(7) 0.6256(10) 0.2688(10) 0.112(8) Uani 1 1 d .
H11H H 0.3293 0.6247 0.2434 0.168 Uiso 1 1 calc R
H11I H 0.3212 0.6506 0.3027 0.168 Uiso 1 1 calc R
H11J H 0.2862 0.6578 0.2535 0.168 Uiso 1 1 calc R
C57 C 0.2965(4) 0.5398(10) 0.2791(7) 0.066(4) Uani 1 1 d .
C58 C 0.2668(6) 0.5222(12) 0.3166(8) 0.090(6) Uani 1 1 d .
H11E H 0.2617 0.4631 0.3172 0.136 Uiso 1 1 calc R
H11F H 0.2418 0.5512 0.3044 0.136 Uiso 1 1 calc R
H11G H 0.2773 0.5408 0.3528 0.136 Uiso 1 1 calc R
C59 C 0.0634(9) 0.271(3) 0.281(2) 0.130(9) Uani 0.50 1 d PDU
H20D H 0.0756 0.3240 0.2907 0.196 Uiso 0.50 1 calc PR
H20E H 0.0751 0.2482 0.2500 0.196 Uiso 0.50 1 calc PR
H20F H 0.0685 0.2330 0.3115 0.196 Uiso 0.50 1 calc PR
C60 C 0.0220(11) 0.280(3) 0.267(2) 0.130(9) Uani 0.50 1 d PDU
C61 C 0.0000 0.210(2) 0.2500 0.130(9) Uani 1 2 d SDU
H20A H -0.0282 0.2252 0.2403 0.196 Uiso 0.50 1 calc PR
H20B H 0.0023 0.1700 0.2792 0.196 Uiso 0.50 1 calc PR
H20C H 0.0105 0.1868 0.2186 0.196 Uiso 0.50 1 calc PR
O1 O 0.96260(19) 0.9117(4) 0.4281(3) 0.0294(15) Uani 1 1 d .
H1 H 0.9785 0.9427 0.4144 0.044 Uiso 1 1 calc R
O2 O 1.0254(2) 1.0138(4) 0.4201(3) 0.0373(17) Uani 1 1 d .
H2 H 1.0312 1.0608 0.4320 0.056 Uiso 1 1 d R
O3 O 0.97943(18) 0.8433(4) 0.5258(3) 0.0271(14) Uani 1 1 d .
H3 H 0.9789 0.8682 0.4963 0.041 Uiso 1 1 calc R
O4 O 0.3110(3) 0.4837(7) 0.2560(5) 0.077(3) Uani 1 1 d .
O5 O 0.0000 0.343(3) 0.2500 0.213(15) Uani 1 2 d SU
F1 F 0.1776(2) 0.4350(5) 0.2874(3) 0.0557(19) Uani 1 1 d .
F2 F 0.1926(3) 0.4534(5) 0.2042(4) 0.078(3) Uani 1 1 d .
F3 F 0.2194(2) 0.3458(6) 0.2526(4) 0.081(3) Uani 1 1 d .
F4 F 0.1716(3) 0.3241(5) 0.1816(4) 0.074(3) Uani 1 1 d .
F5 F 0.1574(3) 0.3059(5) 0.2659(4) 0.081(3) Uani 1 1 d .
F6 F 0.1311(2) 0.4122(6) 0.2165(4) 0.077(3) Uani 1 1 d .
P1 P 1.07153(7) 0.61227(15) 0.26235(10) 0.0242(5) Uani 1 1 d .
P2 P 1.10016(7) 0.53608(14) 0.37383(9) 0.0204(4) Uani 1 1 d .
P3 P 1.16649(6) 0.63744(14) 0.43575(10) 0.0214(4) Uani 1 1 d .
P4 P 0.17500(10) 0.3781(2) 0.23449(14) 0.0471(8) Uani 1 1 d .
Cu1 Cu 1.03622(3) 0.79423(7) 0.40257(5) 0.0280(2) Uani 1 1 d .
Au1 Au 1.027410(10) 0.69357(2) 0.300595(15) 0.02546(9) Uani 1 1 d .
Au2 Au 1.061250(10) 0.62337(2) 0.415599(15) 0.02275(8) Uani 1 1 d .
Au3 Au 1.126983(10) 0.75094(2) 0.426839(15) 0.02286(8) Uani 1 1 d .
Cl1 Cl 0.2369(3) 1.0751(7) 0.3632(4) 0.198(4) Uani 1 1 d .
Cl2 Cl 0.2055(3) 0.9251(9) 0.3977(4) 0.240(6) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 '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
C2 C1 Au1 176.1(9) . .
C2 C1 Cu1 84.3(7) . .
Au1 C1 Cu1 92.9(4) . .
C1 C2 C7 173.9(10) . .
C1 C2 Cu1 65.2(6) . .
C7 C2 Cu1 120.8(6) . .
C4 C3 Au2 166.5(8) . .
C4 C3 Cu1 92.7(7) . .
Au2 C3 Cu1 87.2(3) . .
C3 C4 C13 173.6(10) . .
C3 C4 Cu1 59.2(6) . .
C13 C4 Cu1 122.4(6) . .
C6 C5 Au3 175.2(9) . .
C6 C5 Cu1 77.2(6) . .
Au3 C5 Cu1 98.9(4) . .
C5 C6 C19 164.0(9) . .
C5 C6 Cu1 69.6(6) . .
C19 C6 Cu1 126.2(6) . .
O1 C7 C2 108.8(7) . .
O1 C7 C12 110.4(8) . .
C2 C7 C12 110.2(8) . .
O1 C7 C8 107.0(8) . .
C2 C7 C8 110.8(8) . .
C12 C7 C8 109.4(8) . .
C7 C8 C9 111.1(9) . .
C7 C8 H01C 109.4 . .
C9 C8 H01C 109.4 . .
C7 C8 H01D 109.4 . .
C9 C8 H01D 109.4 . .
H01C C8 H01D 108.0 . .
P2 C008 P1 115.4(5) . .
P2 C008 H00A 108.4 . .
P1 C008 H00A 108.4 . .
P2 C008 H00B 108.4 . .
P1 C008 H00B 108.4 . .
H00A C008 H00B 107.5 . .
C10 C9 C8 111.5(9) . .
C10 C9 H04I 109.3 . .
C8 C9 H04I 109.3 . .
C10 C9 H04J 109.3 . .
C8 C9 H04J 109.3 . .
H04I C9 H04J 108.0 . .
P3 C009 P2 112.3(5) . .
P3 C009 H00C 109.1 . .
P2 C009 H00C 109.1 . .
P3 C009 H00D 109.1 . .
P2 C009 H00D 109.1 . .
H00C C009 H00D 107.9 . .
C9 C10 C11 110.0(9) . .
C9 C10 H05A 109.7 . .
C11 C10 H05A 109.7 . .
C9 C10 H05B 109.7 . .
C11 C10 H05B 109.7 . .
H05A C10 H05B 108.2 . .
C10 C11 C12 109.1(9) . .
C10 C11 H04G 109.9 . .
C12 C11 H04G 109.9 . .
C10 C11 H04H 109.9 . .
C12 C11 H04H 109.9 . .
H04G C11 H04H 108.3 . .
C7 C12 C11 113.2(9) . .
C7 C12 H01A 108.9 . .
C11 C12 H01A 108.9 . .
C7 C12 H01B 108.9 . .
C11 C12 H01B 108.9 . .
H01A C12 H01B 107.7 . .
O3 C13 C4 107.8(7) . .
O3 C13 C14 108.7(7) . .
C4 C13 C14 110.4(8) . .
O3 C13 C18 111.1(7) . .
C4 C13 C18 108.6(7) . .
C14 C13 C18 110.2(8) . .
C13 C14 C15 112.3(8) . .
C13 C14 H02A 109.1 . .
C15 C14 H02A 109.1 . .
C13 C14 H02B 109.1 . .
C15 C14 H02B 109.1 . .
H02A C14 H02B 107.9 . .
C14 C15 C16 111.9(9) . .
C14 C15 H04A 109.2 . .
C16 C15 H04A 109.2 . .
C14 C15 H04B 109.2 . .
C16 C15 H04B 109.2 . .
H04A C15 H04B 107.9 . .
C17 C16 C15 111.2(9) . .
C17 C16 H04E 109.4 . .
C15 C16 H04E 109.4 . .
C17 C16 H04F 109.4 . .
C15 C16 H04F 109.4 . .
H04E C16 H04F 108.0 . .
C16 C17 C18 111.1(8) . .
C16 C17 H03C 109.4 . .
C18 C17 H03C 109.4 . .
C16 C17 H03D 109.4 . .
C18 C17 H03D 109.4 . .
H03C C17 H03D 108.0 . .
C17 C18 C13 112.2(8) . .
C17 C18 H03A 109.2 . .
C13 C18 H03A 109.2 . .
C17 C18 H03B 109.2 . .
C13 C18 H03B 109.2 . .
H03A C18 H03B 107.9 . .
O2 C19 C6 110.2(8) . .
O2 C19 C20 107.1(8) . .
C6 C19 C20 111.6(8) . .
O2 C19 C24 107.2(8) . .
C6 C19 C24 110.1(8) . .
C20 C19 C24 110.5(9) . .
C19 C20 C21 110.0(9) . .
C19 C20 H03E 109.7 . .
C21 C20 H03E 109.7 . .
C19 C20 H03F 109.7 . .
C21 C20 H03F 109.7 . .
H03E C20 H03F 108.2 . .
C22 C21 C20 111.6(10) . .
C22 C21 H04K 109.3 . .
C20 C21 H04K 109.3 . .
C22 C21 H04L 109.3 . .
C20 C21 H04L 109.3 . .
H04K C21 H04L 108.0 . .
C23 C22 C21 113.7(13) . .
C23 C22 H11A 108.8 . .
C21 C22 H11A 108.8 . .
C23 C22 H11B 108.8 . .
C21 C22 H11B 108.8 . .
H11A C22 H11B 107.7 . .
C22 C23 C24 111.3(12) . .
C22 C23 H11C 109.4 . .
C24 C23 H11C 109.4 . .
C22 C23 H11D 109.4 . .
C24 C23 H11D 109.4 . .
H11C C23 H11D 108.0 . .
C23 C24 C19 113.1(10) . .
C23 C24 H04C 109.0 . .
C19 C24 H04C 109.0 . .
C23 C24 H04D 109.0 . .
C19 C24 H04D 109.0 . .
H04C C24 H04D 107.8 . .
C26 C25 C30 119.6(10) . .
C26 C25 P1 118.8(8) . .
C30 C25 P1 121.5(8) . .
C25 C26 C27 120.8(11) . .
C25 C26 H019 119.6 . .
C27 C26 H019 119.6 . .
C28 C27 C26 117.9(12) . .
C28 C27 H050 121.0 . .
C26 C27 H050 121.0 . .
C27 C28 C29 122.6(12) . .
C27 C28 H049 118.7 . .
C29 C28 H049 118.7 . .
C28 C29 C30 120.3(12) . .
C28 C29 H122 119.8 . .
C30 C29 H122 119.8 . .
C29 C30 C25 118.6(11) . .
C29 C30 H042 120.7 . .
C25 C30 H042 120.7 . .
C32 C31 C36 117.9(11) . .
C32 C31 P1 121.2(9) . .
C36 C31 P1 120.8(9) . .
C33 C32 C31 119.5(13) . .
C33 C32 H053 120.3 . .
C31 C32 H053 120.3 . .
C34 C33 C32 122.1(14) . .
C34 C33 H059 119.0 . .
C32 C33 H059 119.0 . .
C33 C34 C35 119.9(12) . .
C33 C34 H052 120.0 . .
C35 C34 H052 120.0 . .
C34 C35 C36 119.9(13) . .
C34 C35 H058 120.1 . .
C36 C35 H058 120.1 . .
C35 C36 C31 120.7(13) . .
C35 C36 H037 119.7 . .
C31 C36 H037 119.7 . .
C38 C37 C42 119.2(9) . .
C38 C37 P2 119.7(8) . .
C42 C37 P2 121.1(8) . .
C37 C38 C39 120.0(11) . .
C37 C38 H036 120.0 . .
C39 C38 H036 120.0 . .
C40 C39 C38 120.8(11) . .
C40 C39 H051 119.6 . .
C38 C39 H051 119.6 . .
C39 C40 C41 119.9(11) . .
C39 C40 H057 120.1 . .
C41 C40 H057 120.1 . .
C40 C41 C42 120.6(12) . .
C40 C41 H123 119.7 . .
C42 C41 H123 119.7 . .
C41 C42 C37 119.6(11) . .
C41 C42 H054 120.2 . .
C37 C42 H054 120.2 . .
C44 C43 C48 119.4(10) . .
C44 C43 P3 119.7(8) . .
C48 C43 P3 120.9(8) . .
C43 C44 C45 121.6(11) . .
C43 C44 H030 119.2 . .
C45 C44 H030 119.2 . .
C46 C45 C44 117.3(11) . .
C46 C45 H056 121.4 . .
C44 C45 H056 121.4 . .
C47 C46 C45 122.3(12) . .
C47 C46 H117 118.9 . .
C45 C46 H117 118.9 . .
C46 C47 C48 118.7(12) . .
C46 C47 H043 120.6 . .
C48 C47 H043 120.6 . .
C43 C48 C47 120.7(11) . .
C43 C48 H040 119.7 . .
C47 C48 H040 119.7 . .
C50 C49 C54 119.1(10) . .
C50 C49 P3 123.8(9) . .
C54 C49 P3 116.9(8) . .
C49 C50 C51 120.3(14) . .
C49 C50 H060 119.9 . .
C51 C50 H060 119.9 . .
C52 C51 C50 120.4(14) . .
C52 C51 H121 119.8 . .
C50 C51 H121 119.8 . .
C53 C52 C51 119.4(12) . .
C53 C52 H120 120.3 . .
C51 C52 H120 120.3 . .
C52 C53 C54 122.4(15) . .
C52 C53 H119 118.8 . .
C54 C53 H119 118.8 . .
C53 C54 C49 118.4(13) . .
C53 C54 H118 120.8 . .
C49 C54 H118 120.8 . .
Cl2 C55 Cl1 108.1(19) . .
Cl2 C55 H13A 110.1 . .
Cl1 C55 H13A 110.1 . .
Cl2 C55 H13B 110.1 . .
Cl1 C55 H13B 110.1 . .
H13A C55 H13B 108.4 . .
C57 C56 H11H 109.5 . .
C57 C56 H11I 109.5 . .
H11H C56 H11I 109.5 . .
C57 C56 H11J 109.5 . .
H11H C56 H11J 109.5 . .
H11I C56 H11J 109.5 . .
O4 C57 C58 119.9(16) . .
O4 C57 C56 118.6(17) . .
C58 C57 C56 121.5(17) . .
C57 C58 H11E 109.5 . .
C57 C58 H11F 109.5 . .
H11E C58 H11F 109.5 . .
C57 C58 H11G 109.5 . .
H11E C58 H11G 109.5 . .
H11F C58 H11G 109.5 . .
C60 C59 H20D 109.5 . .
C60 C59 H20E 109.5 . .
H20D C59 H20E 109.5 . .
C60 C59 H20F 109.5 . .
H20D C59 H20F 109.5 . .
H20E C59 H20F 109.5 . .
O5 C60 C61 106(3) . 2
O5 C60 C61 106(3) . .
C61 C60 C61 0.0(17) 2 .
O5 C60 C59 133(4) . .
C61 C60 C59 117(4) 2 .
C61 C60 C59 117(4) . .
C60 C61 H20A 109.5 . .
C60 C61 H20B 109.5 . .
H20A C61 H20B 109.5 . .
C60 C61 H20C 109.5 . .
H20A C61 H20C 109.5 . .
H20B C61 H20C 109.5 . .
C7 O1 H1 109.5 . .
C19 O2 H2 109.3 . .
C13 O3 H3 109.5 . .
C25 P1 C31 105.1(5) . .
C25 P1 C008 107.2(4) . .
C31 P1 C008 101.5(4) . .
C25 P1 Au1 111.3(3) . .
C31 P1 Au1 118.3(3) . .
C008 P1 Au1 112.5(3) . .
C37 P2 C008 103.0(4) . .
C37 P2 C009 106.5(4) . .
C008 P2 C009 104.2(4) . .
C37 P2 Au2 113.2(3) . .
C008 P2 Au2 116.4(3) . .
C009 P2 Au2 112.6(3) . .
C49 P3 C43 108.6(5) . .
C49 P3 C009 104.3(4) . .
C43 P3 C009 104.7(4) . .
C49 P3 Au3 112.4(3) . .
C43 P3 Au3 117.2(3) . .
C009 P3 Au3 108.7(3) . .
F5 P4 F4 90.6(5) . .
F5 P4 F6 90.4(6) . .
F4 P4 F6 89.6(5) . .
F5 P4 F3 90.5(6) . .
F4 P4 F3 91.1(5) . .
F6 P4 F3 178.8(6) . .
F5 P4 F2 178.1(5) . .
F4 P4 F2 91.3(5) . .
F6 P4 F2 89.1(6) . .
F3 P4 F2 90.0(6) . .
F5 P4 F1 90.2(5) . .
F4 P4 F1 178.3(5) . .
F6 P4 F1 89.0(4) . .
F3 P4 F1 90.3(5) . .
F2 P4 F1 87.9(4) . .
C5 Cu1 C1 135.5(4) . .
C5 Cu1 C3 111.0(4) . .
C1 Cu1 C3 108.1(4) . .
C5 Cu1 C6 33.2(4) . .
C1 Cu1 C6 117.3(4) . .
C3 Cu1 C6 134.3(4) . .
C5 Cu1 C2 142.1(4) . .
C1 Cu1 C2 30.5(3) . .
C3 Cu1 C2 105.7(3) . .
C6 Cu1 C2 110.5(3) . .
C5 Cu1 C4 106.2(4) . .
C1 Cu1 C4 118.3(3) . .
C3 Cu1 C4 28.1(3) . .
C6 Cu1 C4 115.5(3) . .
C2 Cu1 C4 101.4(3) . .
C5 Cu1 Au2 99.1(3) . .
C1 Cu1 Au2 94.1(3) . .
C3 Cu1 Au2 44.2(2) . .
C6 Cu1 Au2 132.1(2) . .
C2 Cu1 Au2 114.1(2) . .
C4 Cu1 Au2 71.8(2) . .
C5 Cu1 Au1 108.5(3) . .
C1 Cu1 Au1 42.2(3) . .
C3 Cu1 Au1 101.3(2) . .
C6 Cu1 Au1 115.4(3) . .
C2 Cu1 Au1 72.6(2) . .
C4 Cu1 Au1 127.3(2) . .
Au2 Cu1 Au1 64.59(3) . .
C5 Cu1 Au3 39.2(3) . .
C1 Cu1 Au3 133.7(3) . .
C3 Cu1 Au3 80.6(2) . .
C6 Cu1 Au3 72.3(2) . .
C2 Cu1 Au3 163.9(2) . .
C4 Cu1 Au3 91.0(2) . .
Au2 Cu1 Au3 60.02(2) . .
Au1 Cu1 Au3 91.74(3) . .
C1 Au1 P1 176.7(3) . .
C1 Au1 Au1 92.1(3) . 2_755
P1 Au1 Au1 90.53(6) . 2_755
C1 Au1 Cu1 44.9(3) . .
P1 Au1 Cu1 132.02(7) . .
Au1 Au1 Cu1 135.46(2) 2_755 .
C1 Au1 Au2 89.0(3) . .
P1 Au1 Au2 89.61(6) . .
Au1 Au1 Au2 153.654(14) 2_755 .
Cu1 Au1 Au2 56.18(2) . .
C3 Au2 P2 170.8(3) . .
C3 Au2 Cu1 48.6(3) . .
P2 Au2 Cu1 136.11(6) . .
C3 Au2 Au3 85.4(2) . .
P2 Au2 Au3 90.93(6) . .
Cu1 Au2 Au3 63.30(2) . .
C3 Au2 Au1 100.1(3) . .
P2 Au2 Au1 88.29(6) . .
Cu1 Au2 Au1 59.23(3) . .
Au3 Au2 Au1 90.591(13) . .
C5 Au3 P3 174.5(3) . .
C5 Au3 Au2 98.6(3) . .
P3 Au3 Au2 81.99(6) . .
C5 Au3 Cu1 41.9(3) . .
P3 Au3 Cu1 138.55(6) . .
Au2 Au3 Cu1 56.68(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.192(13) .
C1 Au1 2.028(9) .
C1 Cu1 2.135(10) .
C2 C7 1.495(13) .
C2 Cu1 2.340(9) .
C3 C4 1.200(12) .
C3 Au2 2.038(9) .
C3 Cu1 2.192(9) .
C4 C13 1.471(12) .
C4 Cu1 2.548(10) .
C5 C6 1.233(13) .
C5 Au3 1.994(10) .
C5 Cu1 2.110(9) .
C6 C19 1.468(13) .
C6 Cu1 2.196(9) .
C7 O1 1.441(11) .
C7 C12 1.516(14) .
C7 C8 1.522(13) .
C8 C9 1.542(14) .
C8 H01C 0.9900 .
C8 H01D 0.9900 .
C008 P2 1.821(9) .
C008 P1 1.841(9) .
C008 H00A 0.9900 .
C008 H00B 0.9900 .
C9 C10 1.509(16) .
C9 H04I 0.9900 .
C9 H04J 0.9900 .
C009 P3 1.820(9) .
C009 P2 1.841(9) .
C009 H00C 0.9900 .
C009 H00D 0.9900 .
C10 C11 1.518(17) .
C10 H05A 0.9900 .
C10 H05B 0.9900 .
C11 C12 1.534(14) .
C11 H04G 0.9900 .
C11 H04H 0.9900 .
C12 H01A 0.9900 .
C12 H01B 0.9900 .
C13 O3 1.446(10) .
C13 C14 1.526(14) .
C13 C18 1.537(12) .
C14 C15 1.526(14) .
C14 H02A 0.9900 .
C14 H02B 0.9900 .
C15 C16 1.534(15) .
C15 H04A 0.9900 .
C15 H04B 0.9900 .
C16 C17 1.515(16) .
C16 H04E 0.9900 .
C16 H04F 0.9900 .
C17 C18 1.515(13) .
C17 H03C 0.9900 .
C17 H03D 0.9900 .
C18 H03A 0.9900 .
C18 H03B 0.9900 .
C19 O2 1.440(11) .
C19 C20 1.520(14) .
C19 C24 1.524(15) .
C20 C21 1.598(17) .
C20 H03E 0.9900 .
C20 H03F 0.9900 .
C21 C22 1.52(2) .
C21 H04K 0.9900 .
C21 H04L 0.9900 .
C22 C23 1.49(2) .
C22 H11A 0.9900 .
C22 H11B 0.9900 .
C23 C24 1.501(17) .
C23 H11C 0.9900 .
C23 H11D 0.9900 .
C24 H04C 0.9900 .
C24 H04D 0.9900 .
C25 C26 1.398(14) .
C25 C30 1.400(14) .
C25 P1 1.804(10) .
C26 C27 1.401(15) .
C26 H019 0.9500 .
C27 C28 1.353(18) .
C27 H050 0.9500 .
C28 C29 1.38(2) .
C28 H049 0.9500 .
C29 C30 1.384(16) .
C29 H122 0.9500 .
C30 H042 0.9500 .
C31 C32 1.392(16) .
C31 C36 1.399(16) .
C31 P1 1.815(10) .
C32 C33 1.376(17) .
C32 H053 0.9500 .
C33 C34 1.34(2) .
C33 H059 0.9500 .
C34 C35 1.37(2) .
C34 H052 0.9500 .
C35 C36 1.378(17) .
C35 H058 0.9500 .
C36 H037 0.9500 .
C37 C38 1.381(14) .
C37 C42 1.399(14) .
C37 P2 1.808(10) .
C38 C39 1.392(15) .
C38 H036 0.9500 .
C39 C40 1.357(18) .
C39 H051 0.9500 .
C40 C41 1.379(18) .
C40 H057 0.9500 .
C41 C42 1.383(16) .
C41 H123 0.9500 .
C42 H054 0.9500 .
C43 C44 1.355(14) .
C43 C48 1.392(13) .
C43 P3 1.808(10) .
C44 C45 1.412(16) .
C44 H030 0.9500 .
C45 C46 1.388(18) .
C45 H056 0.9500 .
C46 C47 1.365(19) .
C46 H117 0.9500 .
C47 C48 1.393(16) .
C47 H043 0.9500 .
C48 H040 0.9500 .
C49 C50 1.364(16) .
C49 C54 1.395(16) .
C49 P3 1.807(9) .
C50 C51 1.381(17) .
C50 H060 0.9500 .
C51 C52 1.37(2) .
C51 H121 0.9500 .
C52 C53 1.33(2) .
C52 H120 0.9500 .
C53 C54 1.382(17) .
C53 H119 0.9500 .
C54 H118 0.9500 .
C55 Cl2 1.62(3) .
C55 Cl1 1.89(3) .
C55 H13A 0.9900 .
C55 H13B 0.9900 .
C56 C57 1.50(2) .
C56 H11H 0.9800 .
C56 H11I 0.9800 .
C56 H11J 0.9800 .
C57 O4 1.217(18) .
C57 C58 1.48(2) .
C58 H11E 0.9800 .
C58 H11F 0.9800 .
C58 H11G 0.9800 .
C59 C60 1.40(3) .
C59 H20D 0.9800 .
C59 H20E 0.9800 .
C59 H20F 0.9800 .
C60 O5 1.30(5) .
C60 C61 1.40(3) 2
C60 C61 1.40(3) .
C61 H20A 0.9800 .
C61 H20B 0.9800 .
C61 H20C 0.9800 .
O1 H1 0.8400 .
O2 H2 0.8366 .
O3 H3 0.8400 .
F1 P4 1.611(8) .
F2 P4 1.597(9) .
F3 P4 1.594(9) .
F4 P4 1.583(8) .
F5 P4 1.572(9) .
F6 P4 1.590(9) .
P1 Au1 2.290(2) .
P2 Au2 2.277(2) .
P3 Au3 2.274(2) .
Cu1 Au2 2.9179(12) .
Cu1 Au1 3.0180(13) .
Cu1 Au3 3.1194(11) .
Au1 Au1 2.9389(7) 2_755
Au1 Au2 3.1727(5) .
Au2 Au3 3.0245(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.250 0.000 318 81 ' '
2 0.250 0.250 0.500 318 81 ' '
3 0.750 0.250 0.000 318 81 ' '
4 0.750 -0.250 0.500 318 81 ' '
