#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105711.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_7105711
loop_
_publ_author_name
'Igor Koshevoy'
'Matti Haukka'
'Stanislav Selivanov'
'Sergey Tunik'
'Tapani Pakkanen'
_publ_section_title
;
Assembly of the Au–diphosphine helical cage molecules via 
alkynyl–?4-methylydine ligand transformation 
(C152 H142 Au8 F12 N2 O5 P10 and C155 H112 Au8 Cl6 F12 O2 P10)
;
_journal_name_full               Chem.Commun.
_journal_page_first              8926
_journal_paper_doi               10.1039/c0cc03953e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C152 H106 Au8 O2 P8, 3(C H2 Cl2), 2(F6 P)'
_chemical_formula_sum            'C155 H112 Au8 Cl6 F12 O2 P10'
_chemical_formula_weight         4332.58
_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                 91.8480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8064(4)
_cell_length_b                   20.5555(5)
_cell_length_c                   36.4529(9)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.60
_cell_volume                     15582.3(6)
_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.3.2e (Brandenburg, 2010)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            82208
_diffrn_reflns_theta_full        29.62
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    7.770
_exptl_absorpt_correction_T_max  0.3417
_exptl_absorpt_correction_T_min  0.1793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8200
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.050
_refine_diff_density_min         -1.814
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         21720
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0429
_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)+(0.0328P)²+194.1387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                16650
_reflns_number_total             21720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03953E.TXT
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7105711
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.548832(10) 0.606654(10) 0.392063(6) 0.01665(5) Uani 1 1 d . . .
Au2 Au 0.395451(11) 0.491975(11) 0.397321(7) 0.01852(5) Uani 1 1 d . . .
Au3 Au 0.415230(11) 0.627649(11) 0.386449(7) 0.02008(6) Uani 1 1 d . . .
Au4 Au 0.528240(11) 0.474882(10) 0.404456(7) 0.01847(5) Uani 1 1 d . . .
P1 P 0.63687(7) 0.65678(7) 0.37017(4) 0.0178(3) Uani 1 1 d . . .
P2 P 0.32138(8) 0.42224(7) 0.37238(4) 0.0189(3) Uani 1 1 d . . .
P3 P 0.35882(8) 0.70957(8) 0.35980(5) 0.0238(3) Uani 1 1 d . . .
P4 P 0.59262(7) 0.39484(7) 0.38427(4) 0.0180(3) Uani 1 1 d . . .
P5 P 0.99829(9) 0.54870(9) 0.14851(6) 0.0322(4) Uani 1 1 d . . .
F1 F 1.0630(2) 0.5734(2) 0.13109(17) 0.0595(15) Uani 1 1 d . . .
F2 F 0.9354(3) 0.5240(3) 0.1671(2) 0.080(2) Uani 1 1 d . . .
F3 F 0.9647(3) 0.6149(3) 0.1375(2) 0.089(2) Uani 1 1 d . . .
F4 F 1.0194(3) 0.5846(3) 0.18594(16) 0.0763(18) Uani 1 1 d . . .
F5 F 1.0343(3) 0.4853(3) 0.1632(2) 0.0749(19) Uani 1 1 d . . .
F6 F 0.9794(5) 0.5129(5) 0.1127(2) 0.143(4) Uani 1 1 d . . .
O1 O 0.4289(2) 0.5452(3) 0.47741(14) 0.0354(12) Uani 1 1 d . . .
C1 C 0.6241(3) 0.7388(3) 0.35270(18) 0.0226(13) Uani 1 1 d . . .
C2 C 0.6527(4) 0.7627(4) 0.3218(2) 0.0386(18) Uani 1 1 d . . .
H2 H 0.6802 0.7356 0.3081 0.046 Uiso 1 1 calc R . .
C3 C 0.6412(4) 0.8264(4) 0.3107(3) 0.049(2) Uani 1 1 d . . .
H3 H 0.6610 0.8431 0.2895 0.058 Uiso 1 1 calc R . .
C4 C 0.6007(4) 0.8657(4) 0.3307(3) 0.044(2) Uani 1 1 d . . .
H4 H 0.5930 0.9093 0.3231 0.052 Uiso 1 1 calc R . .
C5 C 0.5720(3) 0.8426(3) 0.3609(2) 0.0338(16) Uani 1 1 d . . .
H5 H 0.5443 0.8699 0.3743 0.041 Uiso 1 1 calc R . .
C6 C 0.5831(3) 0.7784(3) 0.3724(2) 0.0290(15) Uani 1 1 d . . .
H6 H 0.5629 0.7620 0.3935 0.035 Uiso 1 1 calc R . .
C7 C 0.7009(3) 0.6594(3) 0.40542(16) 0.0182(12) Uani 1 1 d . . .
C8 C 0.6869(3) 0.6436(4) 0.44098(19) 0.0339(17) Uani 1 1 d . . .
H8 H 0.6439 0.6344 0.4471 0.041 Uiso 1 1 calc R . .
C9 C 0.7357(4) 0.6411(4) 0.4680(2) 0.042(2) Uani 1 1 d . . .
H9 H 0.7260 0.6310 0.4926 0.051 Uiso 1 1 calc R . .
C10 C 0.7986(4) 0.6534(4) 0.4587(2) 0.0391(19) Uani 1 1 d . . .
H10 H 0.8322 0.6506 0.4769 0.047 Uiso 1 1 calc R . .
C11 C 0.8125(3) 0.6695(3) 0.42328(19) 0.0281(15) Uani 1 1 d . . .
H11 H 0.8556 0.6784 0.4172 0.034 Uiso 1 1 calc R . .
C12 C 0.7644(3) 0.6730(3) 0.39659(18) 0.0230(13) Uani 1 1 d . . .
H12 H 0.7743 0.6846 0.3722 0.028 Uiso 1 1 calc R . .
C13 C 0.6755(3) 0.6176(3) 0.33443(18) 0.0260(14) Uani 1 1 d . . .
C14 C 0.7079(3) 0.5922(3) 0.31178(17) 0.0225(13) Uani 1 1 d . . .
C15 C 0.7489(3) 0.5631(3) 0.28572(17) 0.0195(12) Uani 1 1 d . . .
C16 C 0.8156(3) 0.5627(3) 0.29187(18) 0.0235(13) Uani 1 1 d . . .
H16 H 0.8335 0.5817 0.3136 0.028 Uiso 1 1 calc R . .
C17 C 0.8554(3) 0.5352(3) 0.26695(19) 0.0268(14) Uani 1 1 d . . .
H17 H 0.9007 0.5357 0.2714 0.032 Uiso 1 1 calc R . .
C18 C 0.8300(3) 0.5067(3) 0.23541(19) 0.0258(14) Uani 1 1 d . . .
H18 H 0.8576 0.4866 0.2185 0.031 Uiso 1 1 calc R . .
C19 C 0.7626(3) 0.5074(3) 0.22833(17) 0.0206(12) Uani 1 1 d . . .
C20 C 0.7229(3) 0.5351(3) 0.25343(17) 0.0218(13) Uani 1 1 d . . .
H20 H 0.6777 0.5352 0.2489 0.026 Uiso 1 1 calc R . .
C21 C 0.2639(3) 0.4787(3) 0.30489(18) 0.0233(13) Uani 1 1 d . . .
C22 C 0.2866(3) 0.4546(3) 0.33196(18) 0.0231(13) Uani 1 1 d . . .
C23 C 0.2527(3) 0.4038(3) 0.39947(17) 0.0217(13) Uani 1 1 d . . .
C24 C 0.2051(3) 0.4507(3) 0.4033(2) 0.0309(15) Uani 1 1 d . . .
H24 H 0.2077 0.4907 0.3904 0.037 Uiso 1 1 calc R . .
C25 C 0.1538(4) 0.4395(4) 0.4259(2) 0.0382(18) Uani 1 1 d . . .
H25 H 0.1218 0.4719 0.4286 0.046 Uiso 1 1 calc R . .
C26 C 0.1494(4) 0.3812(4) 0.4444(2) 0.0355(17) Uani 1 1 d . . .
H26 H 0.1139 0.3731 0.4595 0.043 Uiso 1 1 calc R . .
C27 C 0.1965(4) 0.3349(3) 0.44085(19) 0.0311(15) Uani 1 1 d . . .
H27 H 0.1937 0.2952 0.4540 0.037 Uiso 1 1 calc R . .
C28 C 0.2476(3) 0.3453(3) 0.41858(18) 0.0243(13) Uani 1 1 d . . .
H28 H 0.2794 0.3125 0.4162 0.029 Uiso 1 1 calc R . .
C29 C 0.3530(3) 0.3447(3) 0.35783(18) 0.0238(13) Uani 1 1 d . . .
C30 C 0.3238(3) 0.3094(3) 0.32900(19) 0.0299(15) Uani 1 1 d . . .
H30 H 0.2875 0.3268 0.3159 0.036 Uiso 1 1 calc R . .
C31 C 0.3479(4) 0.2497(3) 0.3198(2) 0.0368(17) Uani 1 1 d . . .
H31 H 0.3281 0.2262 0.3001 0.044 Uiso 1 1 calc R . .
C32 C 0.3995(4) 0.2234(3) 0.3383(2) 0.0364(18) Uani 1 1 d . . .
H32 H 0.4149 0.1816 0.3317 0.044 Uiso 1 1 calc R . .
C33 C 0.4294(3) 0.2572(3) 0.3667(2) 0.0332(16) Uani 1 1 d . . .
H33 H 0.4657 0.2389 0.3794 0.040 Uiso 1 1 calc R . .
C34 C 0.4065(3) 0.3182(3) 0.3766(2) 0.0271(14) Uani 1 1 d . . .
H34 H 0.4271 0.3418 0.3961 0.032 Uiso 1 1 calc R . .
C35 C 0.2807(3) 0.6895(3) 0.34048(19) 0.0245(13) Uani 1 1 d . . .
C36 C 0.2493(3) 0.6355(3) 0.3544(2) 0.0313(16) Uani 1 1 d . . .
H36 H 0.2691 0.6106 0.3736 0.038 Uiso 1 1 calc R . .
C37 C 0.1891(3) 0.6183(3) 0.3402(2) 0.0364(18) Uani 1 1 d . . .
H37 H 0.1674 0.5818 0.3500 0.044 Uiso 1 1 calc R . .
C38 C 0.1607(3) 0.6537(3) 0.3122(2) 0.0357(18) Uani 1 1 d . . .
H38 H 0.1197 0.6412 0.3023 0.043 Uiso 1 1 calc R . .
C39 C 0.1916(4) 0.7075(4) 0.2983(2) 0.0373(18) Uani 1 1 d . . .
H39 H 0.1717 0.7319 0.2790 0.045 Uiso 1 1 calc R . .
C40 C 0.2508(3) 0.7256(4) 0.3123(2) 0.0335(16) Uani 1 1 d . . .
H40 H 0.2716 0.7628 0.3028 0.040 Uiso 1 1 calc R . .
C41 C 0.3494(3) 0.7736(3) 0.39348(19) 0.0262(14) Uani 1 1 d . . .
C42 C 0.2937(4) 0.7784(4) 0.4136(2) 0.0339(16) Uani 1 1 d . . .
H42 H 0.2584 0.7501 0.4086 0.041 Uiso 1 1 calc R . .
C43 C 0.2904(4) 0.8248(4) 0.4407(2) 0.0436(19) Uani 1 1 d . . .
H43 H 0.2526 0.8280 0.4546 0.052 Uiso 1 1 calc R . .
C44 C 0.3402(4) 0.8662(4) 0.4482(2) 0.045(2) Uani 1 1 d . . .
H44 H 0.3364 0.8984 0.4667 0.054 Uiso 1 1 calc R . .
C45 C 0.3959(4) 0.8616(4) 0.4290(3) 0.048(2) Uani 1 1 d . . .
H45 H 0.4312 0.8894 0.4349 0.058 Uiso 1 1 calc R . .
C46 C 0.4003(4) 0.8159(4) 0.4008(3) 0.044(2) Uani 1 1 d . . .
H46 H 0.4378 0.8138 0.3867 0.053 Uiso 1 1 calc R . .
C47 C 0.3982(3) 0.7497(3) 0.3246(2) 0.0312(16) Uani 1 1 d . . .
C48 C 0.4284(3) 0.7777(3) 0.3015(2) 0.0287(15) Uani 1 1 d . . .
C49 C 0.4639(3) 0.8120(3) 0.2754(2) 0.0281(14) Uani 1 1 d . . .
C50 C 0.4645(3) 0.8802(3) 0.2751(2) 0.0319(16) Uani 1 1 d . . .
H50 H 0.4402 0.9037 0.2924 0.038 Uiso 1 1 calc R . .
C51 C 0.5000 0.9135(5) 0.2500 0.039(3) Uani 1 2 d S . .
H51 H 0.5000 0.9597 0.2500 0.047 Uiso 1 2 calc SR . .
C52 C 0.5000 0.7780(5) 0.2500 0.032(2) Uani 1 2 d S . .
H52 H 0.5000 0.7318 0.2500 0.038 Uiso 1 2 calc SR . .
C53 C 0.5000 0.2051(4) 0.2500 0.0240(19) Uani 1 2 d S . .
H53 H 0.5000 0.1589 0.2500 0.029 Uiso 1 2 calc SR . .
C54 C 0.5197(3) 0.2385(3) 0.28122(17) 0.0204(12) Uani 1 1 d . . .
H54 H 0.5327 0.2151 0.3027 0.024 Uiso 1 1 calc R . .
C55 C 0.5209(3) 0.3068(3) 0.28157(17) 0.0188(12) Uani 1 1 d . . .
C56 C 0.5000 0.3411(4) 0.2500 0.0187(17) Uani 1 2 d S . .
H56 H 0.5000 0.3873 0.2500 0.022 Uiso 1 2 calc SR . .
C57 C 0.5446(3) 0.3394(3) 0.31411(17) 0.0197(12) Uani 1 1 d . . .
C58 C 0.5654(3) 0.3624(3) 0.34198(17) 0.0207(12) Uani 1 1 d . . .
C59 C 0.6020(3) 0.3239(3) 0.41374(17) 0.0196(12) Uani 1 1 d . . .
C60 C 0.6109(3) 0.2617(3) 0.39977(19) 0.0260(14) Uani 1 1 d . . .
H60 H 0.6103 0.2549 0.3740 0.031 Uiso 1 1 calc R . .
C61 C 0.6206(4) 0.2096(4) 0.4235(2) 0.0380(18) Uani 1 1 d . . .
H61 H 0.6251 0.1669 0.4140 0.046 Uiso 1 1 calc R . .
C62 C 0.6237(4) 0.2201(4) 0.4611(2) 0.0402(19) Uani 1 1 d . . .
H62 H 0.6316 0.1846 0.4773 0.048 Uiso 1 1 calc R . .
C63 C 0.6154(4) 0.2820(4) 0.47499(19) 0.0350(17) Uani 1 1 d . . .
H63 H 0.6180 0.2890 0.5008 0.042 Uiso 1 1 calc R . .
C64 C 0.6033(3) 0.3337(3) 0.45163(18) 0.0265(14) Uani 1 1 d . . .
H64 H 0.5959 0.3759 0.4613 0.032 Uiso 1 1 calc R . .
C65 C 0.6737(3) 0.4225(3) 0.37608(18) 0.0219(13) Uani 1 1 d . . .
C66 C 0.7115(3) 0.3929(4) 0.3501(2) 0.0330(16) Uani 1 1 d . . .
H66 H 0.6943 0.3590 0.3351 0.040 Uiso 1 1 calc R . .
C67 C 0.7744(4) 0.4134(4) 0.3464(2) 0.043(2) Uani 1 1 d . . .
H67 H 0.8003 0.3929 0.3288 0.051 Uiso 1 1 calc R . .
C68 C 0.8000(3) 0.4625(4) 0.3676(3) 0.043(2) Uani 1 1 d . . .
H68 H 0.8429 0.4767 0.3643 0.052 Uiso 1 1 calc R . .
C69 C 0.7625(4) 0.4915(3) 0.3938(3) 0.043(2) Uani 1 1 d . . .
H69 H 0.7803 0.5246 0.4093 0.052 Uiso 1 1 calc R . .
C70 C 0.6993(3) 0.4722(3) 0.3977(2) 0.0297(15) Uani 1 1 d . . .
H70 H 0.6734 0.4932 0.4151 0.036 Uiso 1 1 calc R . .
C71 C 0.4691(3) 0.5577(3) 0.41732(18) 0.0187(12) Uani 1 1 d . . .
C72 C 0.4649(3) 0.5727(3) 0.45666(17) 0.0192(12) Uani 1 1 d . . .
C73 C 0.5082(3) 0.6241(3) 0.47382(18) 0.0244(13) Uani 1 1 d . . .
C74 C 0.5056(4) 0.6890(3) 0.4629(2) 0.0325(16) Uani 1 1 d . . .
H74 H 0.4787 0.7015 0.4426 0.039 Uiso 1 1 calc R . .
C75 C 0.5420(5) 0.7351(4) 0.4816(3) 0.056(3) Uani 1 1 d . . .
H75 H 0.5390 0.7796 0.4747 0.068 Uiso 1 1 calc R . .
C76 C 0.5836(5) 0.7160(5) 0.5107(3) 0.064(3) Uani 1 1 d . . .
H76 H 0.6095 0.7475 0.5233 0.077 Uiso 1 1 calc R . .
C77 C 0.5866(5) 0.6531(5) 0.5207(2) 0.055(3) Uani 1 1 d . . .
H77 H 0.6154 0.6404 0.5402 0.066 Uiso 1 1 calc R . .
C78 C 0.5482(3) 0.6059(4) 0.50315(19) 0.0355(17) Uani 1 1 d . . .
H78 H 0.5495 0.5620 0.5112 0.043 Uiso 1 1 calc R . .
C79 C 0.5185(7) 0.5298(5) 0.3007(3) 0.031(3) Uani 0.50 1 d PDU . .
H79A H 0.5450 0.5146 0.2803 0.037 Uiso 0.50 1 calc PR . .
H79B H 0.5416 0.5205 0.3243 0.037 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.4425(3) 0.4931(3) 0.2989(2) 0.090(2) Uani 0.50 1 d PD . .
Cl2 Cl 0.5010(5) 0.6132(3) 0.29638(18) 0.117(3) Uani 0.50 1 d PD . .
C80 C 0.0499(9) 0.5409(6) 0.0444(4) 0.051(5) Uani 0.50 1 d PDU . .
H80A H 0.0783 0.5466 0.0665 0.062 Uiso 0.50 1 calc PR . .
H80B H 0.0155 0.5098 0.0503 0.062 Uiso 0.50 1 calc PR . .
Cl3 Cl 0.0183(4) 0.6110(4) 0.0322(3) 0.120(3) Uani 0.50 1 d PD . .
Cl4 Cl 0.0906(5) 0.5135(5) 0.0111(4) 0.174(5) Uani 0.50 1 d PD . .
C81 C 0.2520(8) 0.0287(7) 0.0209(5) 0.138(13) Uani 0.50 1 d PDU . .
H81A H 0.2904 0.0058 0.0380 0.166 Uiso 0.25 1 d P A 1
H81B H 0.2709 0.0335 -0.0021 0.166 Uiso 0.25 1 d P B 1
H81C H 0.3030 0.0243 0.0205 0.166 Uiso 0.25 1 d P C 2
H81D H 0.2421 -0.0085 0.0392 0.166 Uiso 0.25 1 d P D 2
Cl5 Cl 0.2365(5) 0.0984(4) 0.0411(2) 0.125(3) Uani 0.50 1 d PD E 2
Cl6 Cl 0.1875(7) -0.0176(6) 0.0231(4) 0.134(8) Uani 0.25 1 d PDU E 1
Cl6B Cl 0.2153(9) 0.0225(6) -0.0191(4) 0.120(6) Uani 0.25 1 d PDU E 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'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C71 Au1 P1 175.20(16) . . ?
C71 Au1 Au4 49.89(15) . . ?
P1 Au1 Au4 129.02(4) . . ?
C71 Au1 Au3 48.34(15) . . ?
P1 Au1 Au3 135.37(4) . . ?
Au4 Au1 Au3 90.239(9) . . ?
C71 Au2 P2 175.92(18) . . ?
C71 Au2 Au4 49.84(15) . . ?
P2 Au2 Au4 127.93(4) . . ?
C71 Au2 Au3 47.79(15) . . ?
P2 Au2 Au3 131.37(4) . . ?
Au4 Au2 Au3 89.380(9) . . ?
C71 Au3 P3 173.05(17) . . ?
C71 Au3 Au1 49.76(16) . . ?
P3 Au3 Au1 130.17(4) . . ?
C71 Au3 Au2 48.68(15) . . ?
P3 Au3 Au2 135.69(4) . . ?
Au1 Au3 Au2 89.229(9) . . ?
C71 Au4 P4 172.72(18) . . ?
C71 Au4 Au1 50.18(16) . . ?
P4 Au4 Au1 124.06(4) . . ?
C71 Au4 Au2 49.60(15) . . ?
P4 Au4 Au2 131.09(4) . . ?
Au1 Au4 Au2 91.117(9) . . ?
C13 P1 C1 103.4(3) . . ?
C13 P1 C7 101.3(3) . . ?
C1 P1 C7 108.4(3) . . ?
C13 P1 Au1 116.7(2) . . ?
C1 P1 Au1 115.7(2) . . ?
C7 P1 Au1 110.2(2) . . ?
C22 P2 C23 103.2(3) . . ?
C22 P2 C29 103.4(3) . . ?
C23 P2 C29 106.1(3) . . ?
C22 P2 Au2 110.7(2) . . ?
C23 P2 Au2 116.9(2) . . ?
C29 P2 Au2 115.1(2) . . ?
C47 P3 C35 105.1(3) . . ?
C47 P3 C41 102.5(3) . . ?
C35 P3 C41 108.3(3) . . ?
C47 P3 Au3 114.7(2) . . ?
C35 P3 Au3 116.7(2) . . ?
C41 P3 Au3 108.4(2) . . ?
C58 P4 C65 104.5(3) . . ?
C58 P4 C59 103.9(3) . . ?
C65 P4 C59 105.5(3) . . ?
C58 P4 Au4 112.6(2) . . ?
C65 P4 Au4 112.9(2) . . ?
C59 P4 Au4 116.4(2) . . ?
F6 P5 F3 95.7(5) . . ?
F6 P5 F2 91.0(4) . . ?
F3 P5 F2 91.1(3) . . ?
F6 P5 F5 89.9(5) . . ?
F3 P5 F5 174.4(4) . . ?
F2 P5 F5 88.9(3) . . ?
F6 P5 F1 90.6(4) . . ?
F3 P5 F1 89.9(3) . . ?
F2 P5 F1 178.1(4) . . ?
F5 P5 F1 90.0(3) . . ?
F6 P5 F4 178.5(6) . . ?
F3 P5 F4 85.8(4) . . ?
F2 P5 F4 89.5(4) . . ?
F5 P5 F4 88.7(4) . . ?
F1 P5 F4 88.9(3) . . ?
C2 C1 C6 120.0(6) . . ?
C2 C1 P1 123.5(5) . . ?
C6 C1 P1 116.5(5) . . ?
C1 C2 C3 119.8(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.9(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.7(7) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C12 119.6(6) . . ?
C8 C7 P1 119.0(5) . . ?
C12 C7 P1 121.2(5) . . ?
C7 C8 C9 120.2(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.6(7) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.2(7) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.9(6) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 P1 173.3(6) . . ?
C13 C14 C15 177.4(7) . . ?
C16 C15 C20 119.0(6) . . ?
C16 C15 C14 120.5(5) . . ?
C20 C15 C14 120.5(5) . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.8(6) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 C21 120.5(6) . 2_655 ?
C18 C19 C21 119.9(6) . 2_655 ?
C19 C20 C15 120.3(6) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 C19 178.8(8) . 2_655 ?
C21 C22 P2 177.6(6) . . ?
C24 C23 C28 118.7(6) . . ?
C24 C23 P2 119.2(5) . . ?
C28 C23 P2 122.0(5) . . ?
C25 C24 C23 120.4(7) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.0(7) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 119.6(7) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 121.1(7) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C23 120.1(6) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C34 C29 C30 119.1(6) . . ?
C34 C29 P2 119.3(5) . . ?
C30 C29 P2 121.5(5) . . ?
C31 C30 C29 119.6(7) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 121.6(7) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 120.1(7) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.0(7) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 119.7(7) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
C36 C35 C40 119.3(6) . . ?
C36 C35 P3 117.9(5) . . ?
C40 C35 P3 122.8(5) . . ?
C37 C36 C35 119.7(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.3(7) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.0(7) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.4(7) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C35 120.1(7) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C46 C41 C42 119.8(7) . . ?
C46 C41 P3 119.0(6) . . ?
C42 C41 P3 121.1(5) . . ?
C43 C42 C41 119.2(7) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C42 121.4(8) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 120.4(8) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 119.6(8) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 119.6(8) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 P3 176.6(7) . . ?
C47 C48 C49 178.0(8) . . ?
C52 C49 C50 119.4(7) . . ?
C52 C49 C48 120.0(7) . . ?
C50 C49 C48 120.6(6) . . ?
C51 C50 C49 120.4(7) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C50 120.5(10) . 2_655 ?
C50 C51 H51 119.8 . . ?
C50 C51 H51 119.8 2_655 . ?
C49 C52 C49 120.0(9) . 2_655 ?
C49 C52 H52 120.0 . . ?
C49 C52 H52 120.0 2_655 . ?
C54 C53 C54 120.3(8) . 2_655 ?
C54 C53 H53 119.9 . . ?
C54 C53 H53 119.9 2_655 . ?
C53 C54 C55 120.7(6) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C56 119.3(6) . . ?
C54 C55 C57 118.7(5) . . ?
C56 C55 C57 122.0(6) . . ?
C55 C56 C55 119.8(8) . 2_655 ?
C55 C56 H56 120.1 . . ?
C55 C56 H56 120.1 2_655 . ?
C58 C57 C55 175.6(6) . . ?
C57 C58 P4 177.0(6) . . ?
C60 C59 C64 119.7(6) . . ?
C60 C59 P4 122.3(5) . . ?
C64 C59 P4 117.9(5) . . ?
C61 C60 C59 120.0(7) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 119.9(7) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C63 C62 C61 120.1(7) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C62 120.4(7) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C59 119.8(6) . . ?
C63 C64 H64 120.1 . . ?
C59 C64 H64 120.1 . . ?
C70 C65 C66 119.6(6) . . ?
C70 C65 P4 118.7(5) . . ?
C66 C65 P4 121.6(5) . . ?
C67 C66 C65 119.4(7) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C68 C67 C66 121.3(8) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C69 119.3(7) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C70 C69 C68 120.3(7) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C65 120.1(7) . . ?
C69 C70 H70 119.9 . . ?
C65 C70 H70 119.9 . . ?
C72 C71 Au3 109.1(4) . . ?
C72 C71 Au2 113.4(4) . . ?
Au3 C71 Au2 83.5(2) . . ?
C72 C71 Au4 115.4(4) . . ?
Au3 C71 Au4 135.5(3) . . ?
Au2 C71 Au4 80.6(2) . . ?
C72 C71 Au1 112.8(4) . . ?
Au3 C71 Au1 81.9(2) . . ?
Au2 C71 Au1 133.9(3) . . ?
Au4 C71 Au1 79.9(2) . . ?
O1 C72 C71 124.4(6) . . ?
O1 C72 C73 115.9(6) . . ?
C71 C72 C73 119.7(5) . . ?
C78 C73 C74 119.7(7) . . ?
C78 C73 C72 117.8(6) . . ?
C74 C73 C72 122.3(6) . . ?
C75 C74 C73 120.3(8) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C74 C75 C76 119.7(8) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C77 C76 C75 119.7(8) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C76 C77 C78 121.4(9) . . ?
C76 C77 H77 119.3 . . ?
C78 C77 H77 119.3 . . ?
C73 C78 C77 119.1(8) . . ?
C73 C78 H78 120.4 . . ?
C77 C78 H78 120.4 . . ?
Cl1 C79 Cl2 103.4(9) . . ?
Cl1 C79 H79A 111.1 . . ?
Cl2 C79 H79A 111.1 . . ?
Cl1 C79 H79B 111.1 . . ?
Cl2 C79 H79B 111.1 . . ?
H79A C79 H79B 109.0 . . ?
Cl4 C80 Cl3 108.7(9) . . ?
Cl4 C80 H80A 109.9 . . ?
Cl3 C80 H80A 109.9 . . ?
Cl4 C80 H80B 109.9 . . ?
Cl3 C80 H80B 109.9 . . ?
H80A C80 H80B 108.3 . . ?
Cl6B C81 Cl5 112.1(9) . . ?
Cl6B C81 Cl6 68.9(10) . . ?
Cl5 C81 Cl6 108.0(8) . . ?
Cl6B C81 H81A 141.3 . . ?
Cl5 C81 H81A 105.6 . . ?
Cl6 C81 H81A 107.6 . . ?
Cl6B C81 H81B 53.6 . . ?
Cl5 C81 H81B 113.7 . . ?
Cl6 C81 H81B 117.7 . . ?
H81A C81 H81B 103.4 . . ?
Cl6B C81 H81C 114.7 . . ?
Cl5 C81 H81C 106.8 . . ?
Cl6 C81 H81C 139.8 . . ?
H81B C81 H81C 63.5 . . ?
Cl6B C81 H81D 114.8 . . ?
Cl5 C81 H81D 107.9 . . ?
Cl6 C81 H81D 50.6 . . ?
H81A C81 H81D 58.6 . . ?
H81B C81 H81D 138.0 . . ?
H81C C81 H81D 99.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C71 2.170(6) . yes
Au1 P1 2.2688(16) . yes
Au1 Au4 2.7815(3) . yes
Au1 Au3 2.8140(3) . yes
Au2 C71 2.153(6) . yes
Au2 P2 2.2730(15) . yes
Au2 Au4 2.7889(3) . yes
Au2 Au3 2.8486(3) . yes
Au3 C71 2.123(6) . yes
Au3 P3 2.2546(16) . yes
Au4 C71 2.161(6) . yes
Au4 P4 2.2598(15) . yes
P1 C13 1.749(7) . ?
P1 C1 1.819(6) . ?
P1 C7 1.822(6) . ?
P2 C22 1.751(7) . ?
P2 C23 1.803(7) . ?
P2 C29 1.811(6) . ?
P3 C47 1.750(8) . ?
P3 C35 1.799(6) . ?
P3 C41 1.815(7) . ?
P4 C58 1.756(6) . ?
P4 C65 1.814(6) . ?
P4 C59 1.817(6) . ?
P5 F6 1.538(7) . ?
P5 F3 1.575(6) . ?
P5 F2 1.576(5) . ?
P5 F5 1.587(5) . ?
P5 F1 1.591(5) . ?
P5 F4 1.600(6) . ?
O1 C72 1.220(8) . ?
C1 C2 1.383(10) . ?
C1 C6 1.394(9) . ?
C2 C3 1.390(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.356(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.376(9) . ?
C7 C12 1.397(8) . ?
C8 C9 1.392(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.201(9) . ?
C14 C15 1.429(9) . ?
C15 C16 1.398(8) . ?
C15 C20 1.403(8) . ?
C16 C17 1.372(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.418(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(9) . ?
C19 C21 1.440(9) 2_655 ?
C20 H20 0.9500 . ?
C21 C22 1.189(9) . ?
C21 C19 1.441(9) 2_655 ?
C23 C24 1.394(9) . ?
C23 C28 1.396(9) . ?
C24 C25 1.387(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(10) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.398(9) . ?
C29 C30 1.399(9) . ?
C30 C31 1.372(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.362(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.393(9) . ?
C35 C40 1.397(9) . ?
C36 C37 1.385(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.368(10) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.389(10) . ?
C41 C42 1.395(10) . ?
C42 C43 1.378(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.360(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(12) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.213(10) . ?
C48 C49 1.412(10) . ?
C49 C52 1.398(8) . ?
C49 C50 1.403(9) . ?
C50 C51 1.377(9) . ?
C50 H50 0.9500 . ?
C51 C50 1.377(9) 2_655 ?
C51 H51 0.9500 . ?
C52 C49 1.398(8) 2_655 ?
C52 H52 0.9500 . ?
C53 C54 1.381(7) . ?
C53 C54 1.381(7) 2_655 ?
C53 H53 0.9500 . ?
C54 C55 1.402(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.407(7) . ?
C55 C57 1.436(8) . ?
C56 C55 1.407(7) 2_655 ?
C56 H56 0.9500 . ?
C57 C58 1.190(8) . ?
C59 C60 1.392(8) . ?
C59 C64 1.395(9) . ?
C60 C61 1.386(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.383(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(10) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.386(9) . ?
C65 C66 1.390(10) . ?
C66 C67 1.386(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.370(12) . ?
C67 H67 0.9500 . ?
C68 C69 1.387(13) . ?
C68 H68 0.9500 . ?
C69 C70 1.385(10) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.472(9) . ?
C72 C73 1.510(8) . ?
C73 C78 1.385(10) . ?
C73 C74 1.392(9) . ?
C74 C75 1.379(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.404(15) . ?
C75 H75 0.9500 . ?
C76 C77 1.346(14) . ?
C76 H76 0.9500 . ?
C77 C78 1.400(10) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 Cl1 1.752(14) . ?
C79 Cl2 1.758(13) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 Cl4 1.604(9) . ?
C80 Cl3 1.639(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 Cl6B 1.631(9) . ?
C81 Cl5 1.646(9) . ?
C81 Cl6 1.650(9) . ?
C81 H81A 1.1013 . ?
C81 H81B 0.9446 . ?
C81 H81C 1.0653 . ?
C81 H81D 1.0386 . ?
Cl6 H81D 1.2753 . ?
Cl6B H81B 1.3133 . ?
