#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:11:39 +0100 (vie 25 de mar de 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003914.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_7003914
loop_
_publ_author_name
'Skabara, Peter J.'
'Pozo-Gonzalo, Cristina'
'Lardiés Miazza, Nora'
'Laguna, Mariano'
'Cerrada, Elena'
'Luquin, Asun'
'González, Blanca'
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Harrington, Ross W.'
'Clegg, William'
_publ_section_title
;
 Novel dithiolene complexes incorporating conjugated electroactive
 ligands
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3070
_journal_page_last               3079
_journal_paper_doi               10.1039/b801187g
_journal_year                    2008
_chemical_formula_sum            'C72 H58 Au N O4 P2 S6'
_chemical_formula_weight         1452.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.418(4)
_cell_angle_beta                 100.449(4)
_cell_angle_gamma                99.858(4)
_cell_formula_units_Z            2
_cell_length_a                   11.101(3)
_cell_length_b                   15.888(4)
_cell_length_c                   19.945(5)
_cell_measurement_reflns_used    4513
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.177
_cell_volume                     3244.4(15)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection       'DENZO & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_publication_material  'WinGX v1.10.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  '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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14816
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.713576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.659
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         9255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0576P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                6391
_reflns_number_total             9255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801187g.txt
_cod_data_source_block           16
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3244.5(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003914
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 0.0000 0.5000 0.03146(15) Uani 1 2 d S . .
Au2 Au 0.5000 0.5000 0.0000 0.02946(14) Uani 1 2 d S . .
S1 S 0.3425(2) 0.03830(16) 0.42984(11) 0.0394(6) Uani 1 1 d . . .
S2 S 0.39813(19) 0.02703(15) 0.59158(11) 0.0357(5) Uani 1 1 d . . .
S3 S 0.37070(18) -0.02981(13) 0.21140(11) 0.0301(5) Uani 1 1 d . . .
S4 S 0.61367(18) 0.39044(14) -0.00172(11) 0.0339(5) Uani 1 1 d . . .
S5 S 0.39752(19) 0.45768(14) 0.08076(11) 0.0340(5) Uani 1 1 d . . .
S6 S 0.4631(2) 0.20740(14) 0.10133(12) 0.0396(5) Uani 1 1 d . . .
P1 P 0.74886(18) 0.39416(13) 0.55353(11) 0.0266(5) Uani 1 1 d . . .
P2 P 0.96719(18) 0.35234(13) 0.64181(11) 0.0266(5) Uani 1 1 d . . .
O1 O 0.1498(5) 0.2313(4) 0.8396(3) 0.0575(18) Uani 1 1 d . . .
O2 O -0.1715(5) 0.0965(3) 0.2302(3) 0.0326(13) Uani 1 1 d . . .
O3 O 0.0014(5) 0.2881(4) 0.2572(3) 0.0388(14) Uani 1 1 d . . .
O4 O 0.9391(12) 0.0704(9) -0.0270(8) 0.038(4) Uani 0.50 1 d P . .
O4' O 0.8793(13) 0.0289(9) -0.0363(8) 0.033(3) Uani 0.50 1 d P . .
N1 N 0.8861(5) 0.3873(4) 0.5864(3) 0.0284(15) Uani 1 1 d . . .
C1 C 0.5128(7) 0.0223(5) 0.6645(4) 0.031(2) Uani 1 1 d . . .
C2 C 0.3781(7) 0.0082(5) 0.3457(4) 0.0297(19) Uani 1 1 d . . .
C3 C 0.3041(7) 0.0086(5) 0.2830(4) 0.0248(18) Uani 1 1 d . . .
C4 C 0.1797(7) 0.0331(5) 0.2679(4) 0.0252(18) Uani 1 1 d . . .
C5 C 0.1304(7) 0.0784(5) 0.3226(4) 0.0319(19) Uani 1 1 d . . .
H5 H 0.1780 0.0957 0.3708 0.038 Uiso 1 1 calc R . .
C6 C 0.0141(7) 0.0987(5) 0.3088(4) 0.0290(19) Uani 1 1 d . . .
H6 H -0.0178 0.1293 0.3470 0.035 Uiso 1 1 calc R . .
C7 C -0.0561(7) 0.0739(5) 0.2383(4) 0.0306(19) Uani 1 1 d . . .
C8 C -0.2494(7) 0.0672(6) 0.1597(4) 0.041(2) Uani 1 1 d . . .
H8A H -0.2665 0.0017 0.1409 0.061 Uiso 1 1 calc R . .
H8B H -0.2066 0.0939 0.1288 0.061 Uiso 1 1 calc R . .
H8C H -0.3290 0.0858 0.1606 0.061 Uiso 1 1 calc R . .
C9 C -0.0094(8) 0.0300(6) 0.1839(4) 0.046(2) Uani 1 1 d . . .
H9 H -0.0561 0.0136 0.1357 0.055 Uiso 1 1 calc R . .
C10 C 0.1069(8) 0.0095(6) 0.1997(5) 0.048(2) Uani 1 1 d . . .
H10 H 0.1374 -0.0223 0.1613 0.058 Uiso 1 1 calc R . .
C11 C 0.5038(7) 0.0497(5) 0.7335(4) 0.0290(18) Uani 1 1 d . . .
C12 C 0.4116(7) 0.0947(5) 0.7645(4) 0.0285(18) Uani 1 1 d . . .
C13 C 0.2852(7) 0.0734(5) 0.7276(4) 0.0296(18) Uani 1 1 d . . .
H13 H 0.2567 0.0265 0.6833 0.036 Uiso 1 1 calc R . .
C14 C 0.2011(7) 0.1198(5) 0.7547(4) 0.032(2) Uani 1 1 d . . .
H14 H 0.1158 0.1047 0.7285 0.039 Uiso 1 1 calc R . .
C15 C 0.2388(7) 0.1868(6) 0.8182(5) 0.042(2) Uani 1 1 d . . .
C16 C 0.1865(10) 0.3033(8) 0.9047(6) 0.086(4) Uani 1 1 d . . .
H16A H 0.2074 0.2800 0.9450 0.129 Uiso 1 1 calc R . .
H16B H 0.1170 0.3332 0.9101 0.129 Uiso 1 1 calc R . .
H16C H 0.2603 0.3464 0.9038 0.129 Uiso 1 1 calc R . .
C17 C 0.3627(9) 0.2087(6) 0.8576(5) 0.051(3) Uani 1 1 d . . .
H17 H 0.3891 0.2545 0.9025 0.062 Uiso 1 1 calc R . .
C18 C 0.4482(7) 0.1622(5) 0.8301(4) 0.036(2) Uani 1 1 d . . .
H18 H 0.5331 0.1770 0.8568 0.043 Uiso 1 1 calc R . .
C19 C 0.5367(7) 0.3266(5) 0.0445(4) 0.0315(19) Uani 1 1 d . . .
C20 C 0.5583(7) 0.2475(5) 0.0513(4) 0.0327(19) Uani 1 1 d . . .
C21 C 0.6463(12) 0.1961(8) 0.0242(5) 0.074(2) Uani 1 1 d . . .
C22 C 0.7696(9) 0.2395(7) 0.0281(5) 0.056(3) Uani 1 1 d . A .
H22 H 0.7946 0.3032 0.0445 0.067 Uiso 1 1 calc R . .
C23 C 0.8560(11) 0.1887(8) 0.0077(5) 0.074(2) Uani 1 1 d . . .
H23 H 0.9399 0.2171 0.0101 0.088 Uiso 1 1 calc R A .
C24 C 0.8158(12) 0.0965(8) -0.0159(5) 0.074(2) Uani 1 1 d . A .
C25 C 0.8398(15) -0.0666(10) -0.0606(9) 0.035(4) Uani 0.50 1 d P A 1
H25A H 0.8101 -0.0876 -0.0232 0.052 Uiso 0.50 1 calc PR A 1
H25B H 0.9109 -0.0923 -0.0713 0.052 Uiso 0.50 1 calc PR A 1
H25C H 0.7714 -0.0855 -0.1039 0.052 Uiso 0.50 1 calc PR A 1
C25' C 1.0695(14) 0.1211(11) -0.0079(10) 0.049(5) Uani 0.50 1 d P B 2
H25D H 1.0794 0.1600 -0.0382 0.074 Uiso 0.50 1 calc PR B 2
H25E H 1.1250 0.0794 -0.0151 0.074 Uiso 0.50 1 calc PR B 2
H25F H 1.0917 0.1579 0.0425 0.074 Uiso 0.50 1 calc PR B 2
C26 C 0.6973(12) 0.0528(8) -0.0230(5) 0.074(2) Uani 1 1 d . . .
H26 H 0.6719 -0.0108 -0.0415 0.088 Uiso 1 1 calc R A .
C27 C 0.6145(11) 0.1035(6) -0.0026(4) 0.059(3) Uani 1 1 d . A .
H27 H 0.5304 0.0734 -0.0071 0.071 Uiso 1 1 calc R . .
C28 C 0.4396(6) 0.3559(5) 0.0793(4) 0.0266(18) Uani 1 1 d . . .
C29 C 0.3906(7) 0.2966(5) 0.1120(4) 0.0291(18) Uani 1 1 d . . .
C30 C 0.2919(7) 0.3008(5) 0.1522(4) 0.0264(18) Uani 1 1 d . . .
C31 C 0.1893(7) 0.3344(6) 0.1327(5) 0.040(2) Uani 1 1 d . . .
H31 H 0.1854 0.3597 0.0945 0.048 Uiso 1 1 calc R . .
C32 C 0.0921(7) 0.3326(6) 0.1669(4) 0.041(2) Uani 1 1 d . . .
H32 H 0.0229 0.3568 0.1524 0.049 Uiso 1 1 calc R . .
C33 C 0.0951(7) 0.2963(5) 0.2212(4) 0.034(2) Uani 1 1 d . . .
C34 C -0.1130(7) 0.3117(6) 0.2287(5) 0.046(2) Uani 1 1 d . . .
H34A H -0.0959 0.3762 0.2351 0.068 Uiso 1 1 calc R . .
H34B H -0.1771 0.2962 0.2542 0.068 Uiso 1 1 calc R . .
H34C H -0.1437 0.2784 0.1776 0.068 Uiso 1 1 calc R . .
C35 C 0.1975(8) 0.2635(5) 0.2440(4) 0.040(2) Uani 1 1 d . . .
H35 H 0.2015 0.2401 0.2832 0.047 Uiso 1 1 calc R . .
C36 C 0.2936(8) 0.2652(5) 0.2089(4) 0.036(2) Uani 1 1 d . . .
H36 H 0.3630 0.2414 0.2238 0.044 Uiso 1 1 calc R . .
C37 C 0.7601(7) 0.5026(5) 0.5417(4) 0.0279(18) Uani 1 1 d . . .
C38 C 0.8627(7) 0.5733(5) 0.5849(4) 0.0320(19) Uani 1 1 d . . .
H38 H 0.9252 0.5627 0.6190 0.038 Uiso 1 1 calc R . .
C39 C 0.8717(8) 0.6581(5) 0.5773(5) 0.039(2) Uani 1 1 d . . .
H39 H 0.9396 0.7059 0.6073 0.046 Uiso 1 1 calc R . .
C40 C 0.7830(7) 0.6741(6) 0.5267(4) 0.035(2) Uani 1 1 d . . .
H40 H 0.7913 0.7322 0.5211 0.042 Uiso 1 1 calc R . .
C41 C 0.6820(8) 0.6050(5) 0.4842(4) 0.033(2) Uani 1 1 d . . .
H41 H 0.6209 0.6161 0.4496 0.040 Uiso 1 1 calc R . .
C42 C 0.6693(7) 0.5207(5) 0.4915(4) 0.0270(18) Uani 1 1 d . . .
H42 H 0.5989 0.4742 0.4626 0.032 Uiso 1 1 calc R . .
C43 C 0.6843(7) 0.3144(5) 0.4670(4) 0.0281(18) Uani 1 1 d . . .
C44 C 0.7639(8) 0.2815(5) 0.4248(4) 0.033(2) Uani 1 1 d . . .
H44 H 0.8525 0.3007 0.4433 0.040 Uiso 1 1 calc R . .
C45 C 0.7170(9) 0.2227(5) 0.3579(5) 0.038(2) Uani 1 1 d . . .
H45 H 0.7728 0.2012 0.3302 0.045 Uiso 1 1 calc R . .
C46 C 0.5881(9) 0.1938(5) 0.3300(5) 0.044(2) Uani 1 1 d . . .
H46 H 0.5554 0.1519 0.2834 0.053 Uiso 1 1 calc R . .
C47 C 0.5075(8) 0.2260(5) 0.3700(4) 0.037(2) Uani 1 1 d . . .
H47 H 0.4192 0.2083 0.3500 0.045 Uiso 1 1 calc R . .
C48 C 0.5535(8) 0.2832(5) 0.4382(4) 0.038(2) Uani 1 1 d . . .
H48 H 0.4969 0.3020 0.4663 0.045 Uiso 1 1 calc R . .
C49 C 0.6418(7) 0.3818(5) 0.6094(4) 0.0288(19) Uani 1 1 d . . .
C50 C 0.5877(7) 0.2967(5) 0.6115(4) 0.036(2) Uani 1 1 d . . .
H50 H 0.5983 0.2447 0.5784 0.043 Uiso 1 1 calc R . .
C51 C 0.5187(7) 0.2876(6) 0.6615(5) 0.044(2) Uani 1 1 d . . .
H51 H 0.4821 0.2297 0.6630 0.053 Uiso 1 1 calc R . .
C52 C 0.5037(8) 0.3630(7) 0.7090(5) 0.047(2) Uani 1 1 d . . .
H52 H 0.4572 0.3568 0.7437 0.057 Uiso 1 1 calc R . .
C53 C 0.5545(8) 0.4469(6) 0.7073(5) 0.042(2) Uani 1 1 d . . .
H53 H 0.5429 0.4984 0.7405 0.051 Uiso 1 1 calc R . .
C54 C 0.6231(7) 0.4568(5) 0.6571(4) 0.035(2) Uani 1 1 d . . .
H54 H 0.6572 0.5150 0.6553 0.043 Uiso 1 1 calc R . .
C55 C 1.1118(6) 0.4362(5) 0.6874(4) 0.0250(18) Uani 1 1 d . . .
C56 C 1.1659(7) 0.4884(5) 0.6488(4) 0.0309(19) Uani 1 1 d . . .
H56 H 1.1271 0.4798 0.6002 0.037 Uiso 1 1 calc R . .
C57 C 1.2765(7) 0.5525(5) 0.6830(5) 0.034(2) Uani 1 1 d . . .
H57 H 1.3151 0.5875 0.6575 0.041 Uiso 1 1 calc R . .
C58 C 1.3308(7) 0.5659(5) 0.7534(5) 0.036(2) Uani 1 1 d . . .
H58 H 1.4060 0.6109 0.7768 0.043 Uiso 1 1 calc R . .
C59 C 1.2762(8) 0.5139(6) 0.7908(5) 0.043(2) Uani 1 1 d . . .
H59 H 1.3142 0.5236 0.8397 0.051 Uiso 1 1 calc R . .
C60 C 1.1677(7) 0.4486(5) 0.7577(4) 0.0304(19) Uani 1 1 d . . .
H60 H 1.1316 0.4123 0.7832 0.036 Uiso 1 1 calc R . .
C61 C 1.0105(7) 0.2527(5) 0.5951(4) 0.0252(18) Uani 1 1 d . . .
C62 C 0.9241(7) 0.1896(5) 0.5380(4) 0.0320(19) Uani 1 1 d . . .
H62 H 0.8398 0.1956 0.5265 0.038 Uiso 1 1 calc R . .
C63 C 0.9603(7) 0.1172(5) 0.4974(4) 0.0309(19) Uani 1 1 d . . .
H63 H 0.9009 0.0740 0.4576 0.037 Uiso 1 1 calc R . .
C64 C 1.0825(8) 0.1077(5) 0.5148(5) 0.035(2) Uani 1 1 d . . .
H64 H 1.1073 0.0585 0.4863 0.042 Uiso 1 1 calc R . .
C65 C 1.1669(8) 0.1683(5) 0.5722(5) 0.036(2) Uani 1 1 d . . .
H65 H 1.2499 0.1601 0.5846 0.043 Uiso 1 1 calc R . .
C66 C 1.1343(7) 0.2414(5) 0.6130(4) 0.0309(19) Uani 1 1 d . . .
H66 H 1.1946 0.2839 0.6528 0.037 Uiso 1 1 calc R . .
C67 C 0.8947(7) 0.3286(5) 0.7102(4) 0.0292(19) Uani 1 1 d . . .
C68 C 0.8577(7) 0.3989(6) 0.7551(4) 0.041(2) Uani 1 1 d . . .
H68 H 0.8718 0.4568 0.7491 0.049 Uiso 1 1 calc R . .
C69 C 0.8008(8) 0.3833(7) 0.8082(5) 0.049(2) Uani 1 1 d . . .
H69 H 0.7728 0.4300 0.8375 0.059 Uiso 1 1 calc R . .
C70 C 0.7844(9) 0.3003(8) 0.8187(5) 0.061(3) Uani 1 1 d . . .
H70 H 0.7473 0.2903 0.8561 0.074 Uiso 1 1 calc R . .
C71 C 0.8219(10) 0.2312(7) 0.7749(6) 0.067(3) Uani 1 1 d . . .
H71 H 0.8095 0.1736 0.7816 0.080 Uiso 1 1 calc R . .
C72 C 0.8779(8) 0.2469(6) 0.7211(5) 0.049(2) Uani 1 1 d . . .
H72 H 0.9048 0.1999 0.6915 0.058 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Au1 S2 180.0 2_656 . ?
S2 Au1 S1 89.08(7) 2_656 2_656 ?
S2 Au1 S1 90.92(7) . 2_656 ?
S2 Au1 S1 90.92(7) 2_656 . ?
S2 Au1 S1 89.08(7) . . ?
S1 Au1 S1 180.00(9) 2_656 . ?
S5 Au2 S5 180.00(10) 2_665 . ?
S5 Au2 S4 91.61(7) 2_665 2_665 ?
S5 Au2 S4 88.39(7) . 2_665 ?
S5 Au2 S4 88.39(7) 2_665 . ?
S5 Au2 S4 91.61(7) . . ?
S4 Au2 S4 180.0 2_665 . ?
C2 S1 Au1 102.0(3) . . ?
C1 S2 Au1 101.6(3) . . ?
C11 S3 C3 92.1(4) 2_656 . ?
C19 S4 Au2 101.6(3) . . ?
C28 S5 Au2 101.3(2) . . ?
C29 S6 C20 93.3(4) . . ?
N1 P1 C43 111.6(3) . . ?
N1 P1 C37 107.6(3) . . ?
C43 P1 C37 106.5(3) . . ?
N1 P1 C49 113.5(3) . . ?
C43 P1 C49 109.1(4) . . ?
C37 P1 C49 108.1(3) . . ?
N1 P2 C67 115.7(3) . . ?
N1 P2 C61 109.7(3) . . ?
C67 P2 C61 108.5(3) . . ?
N1 P2 C55 109.0(3) . . ?
C67 P2 C55 106.5(4) . . ?
C61 P2 C55 107.1(3) . . ?
C15 O1 C16 118.5(7) . . ?
C7 O2 C8 116.7(6) . . ?
C33 O3 C34 116.0(6) . . ?
C25' O4 C24 133.2(13) . . ?
C24 O4' C25 132.7(13) . . ?
P2 N1 P1 144.9(4) . . ?
C11 C1 C2 115.2(7) . 2_656 ?
C11 C1 S2 123.1(6) . . ?
C2 C1 S2 121.7(6) 2_656 . ?
C3 C2 C1 112.3(7) . 2_656 ?
C3 C2 S1 125.2(6) . . ?
C1 C2 S1 122.4(6) 2_656 . ?
C2 C3 C4 130.9(7) . . ?
C2 C3 S3 110.7(5) . . ?
C4 C3 S3 118.4(6) . . ?
C10 C4 C5 116.6(7) . . ?
C10 C4 C3 121.5(7) . . ?
C5 C4 C3 121.8(7) . . ?
C6 C5 C4 121.8(7) . . ?
C5 C6 C7 119.5(7) . . ?
C9 C7 O2 125.2(7) . . ?
C9 C7 C6 119.8(7) . . ?
O2 C7 C6 115.0(7) . . ?
C7 C9 C10 119.4(8) . . ?
C4 C10 C9 123.0(7) . . ?
C1 C11 C12 129.9(7) . . ?
C1 C11 S3 109.6(5) . 2_656 ?
C12 C11 S3 120.5(6) . 2_656 ?
C18 C12 C13 117.5(7) . . ?
C18 C12 C11 121.4(7) . . ?
C13 C12 C11 121.1(7) . . ?
C14 C13 C12 120.8(7) . . ?
C15 C14 C13 121.0(7) . . ?
C14 C15 O1 116.8(7) . . ?
C14 C15 C17 120.2(7) . . ?
O1 C15 C17 123.0(8) . . ?
C15 C17 C18 119.0(8) . . ?
C12 C18 C17 121.5(7) . . ?
C20 C19 C28 113.5(7) . . ?
C20 C19 S4 125.3(6) . . ?
C28 C19 S4 121.2(6) . . ?
C19 C20 C21 130.2(8) . . ?
C19 C20 S6 110.4(6) . . ?
C21 C20 S6 119.4(7) . . ?
C27 C21 C22 117.3(9) . . ?
C27 C21 C20 122.0(11) . . ?
C22 C21 C20 120.6(10) . . ?
C21 C22 C23 119.8(11) . . ?
C22 C23 C24 118.2(12) . . ?
C26 C24 O4' 104.7(12) . . ?
C26 C24 C23 123.6(10) . . ?
O4' C24 C23 131.7(13) . . ?
C26 C24 O4 136.2(12) . . ?
O4' C24 O4 31.6(6) . . ?
C23 C24 O4 100.2(11) . . ?
C24 C26 C27 117.3(12) . . ?
C26 C27 C21 123.7(12) . . ?
C29 C28 C19 112.2(6) . . ?
C29 C28 S5 125.3(6) . . ?
C19 C28 S5 122.5(5) . . ?
C28 C29 C30 129.4(7) . . ?
C28 C29 S6 110.5(6) . . ?
C30 C29 S6 120.0(5) . . ?
C31 C30 C36 116.7(7) . . ?
C31 C30 C29 121.8(7) . . ?
C36 C30 C29 121.4(7) . . ?
C30 C31 C32 122.1(7) . . ?
C33 C32 C31 120.0(7) . . ?
C32 C33 O3 124.9(7) . . ?
C32 C33 C35 120.1(7) . . ?
O3 C33 C35 115.0(7) . . ?
C36 C35 C33 119.1(7) . . ?
C35 C36 C30 121.9(7) . . ?
C42 C37 C38 118.6(7) . . ?
C42 C37 P1 122.5(6) . . ?
C38 C37 P1 118.9(5) . . ?
C39 C38 C37 119.7(7) . . ?
C38 C39 C40 120.9(8) . . ?
C39 C40 C41 119.7(7) . . ?
C42 C41 C40 120.6(7) . . ?
C41 C42 C37 120.5(7) . . ?
C44 C43 C48 117.7(7) . . ?
C44 C43 P1 120.2(6) . . ?
C48 C43 P1 122.1(6) . . ?
C45 C44 C43 121.3(8) . . ?
C44 C45 C46 120.2(8) . . ?
C47 C46 C45 119.7(8) . . ?
C48 C47 C46 120.5(8) . . ?
C47 C48 C43 120.5(8) . . ?
C54 C49 C50 119.1(7) . . ?
C54 C49 P1 120.2(6) . . ?
C50 C49 P1 120.3(6) . . ?
C51 C50 C49 120.3(8) . . ?
C52 C51 C50 119.4(8) . . ?
C53 C52 C51 121.2(8) . . ?
C52 C53 C54 119.9(8) . . ?
C49 C54 C53 120.1(8) . . ?
C60 C55 C56 120.7(7) . . ?
C60 C55 P2 121.1(6) . . ?
C56 C55 P2 118.2(6) . . ?
C57 C56 C55 118.7(8) . . ?
C58 C57 C56 120.5(8) . . ?
C57 C58 C59 120.1(8) . . ?
C60 C59 C58 120.6(8) . . ?
C55 C60 C59 119.3(8) . . ?
C62 C61 C66 119.4(7) . . ?
C62 C61 P2 119.5(5) . . ?
C66 C61 P2 121.0(6) . . ?
C61 C62 C63 119.9(7) . . ?
C64 C63 C62 120.2(8) . . ?
C65 C64 C63 120.2(7) . . ?
C64 C65 C66 121.0(7) . . ?
C65 C66 C61 119.4(7) . . ?
C72 C67 C68 119.5(7) . . ?
C72 C67 P2 122.6(6) . . ?
C68 C67 P2 117.9(6) . . ?
C69 C68 C67 119.7(8) . . ?
C70 C69 C68 120.2(9) . . ?
C69 C70 C71 120.2(9) . . ?
C70 C71 C72 119.4(9) . . ?
C67 C72 C71 121.0(8) . . ?
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 S2 2.302(2) 2_656 ?
Au1 S2 2.302(2) . ?
Au1 S1 2.3055(19) 2_656 ?
Au1 S1 2.3055(19) . ?
Au2 S5 2.3064(19) 2_665 ?
Au2 S5 2.3064(19) . ?
Au2 S4 2.3151(19) 2_665 ?
Au2 S4 2.3151(19) . ?
S1 C2 1.756(8) . ?
S2 C1 1.777(7) . ?
S3 C11 1.740(7) 2_656 ?
S3 C3 1.742(7) . ?
S4 C19 1.760(8) . ?
S5 C28 1.753(7) . ?
S6 C29 1.730(7) . ?
S6 C20 1.734(8) . ?
P1 N1 1.579(6) . ?
P1 C43 1.782(8) . ?
P1 C37 1.787(7) . ?
P1 C49 1.792(7) . ?
P2 N1 1.574(6) . ?
P2 C67 1.794(7) . ?
P2 C61 1.801(7) . ?
P2 C55 1.809(7) . ?
O1 C15 1.374(9) . ?
O1 C16 1.421(11) . ?
O2 C7 1.383(8) . ?
O2 C8 1.419(8) . ?
O3 C33 1.374(8) . ?
O3 C34 1.445(9) . ?
O4 C25' 1.458(19) . ?
O4 C24 1.533(17) . ?
O4' C24 1.395(16) . ?
O4' C25 1.426(19) . ?
C1 C11 1.356(10) . ?
C1 C2 1.408(10) 2_656 ?
C2 C3 1.367(10) . ?
C2 C1 1.408(10) 2_656 ?
C3 C4 1.499(10) . ?
C4 C10 1.369(10) . ?
C4 C5 1.393(10) . ?
C5 C6 1.381(10) . ?
C6 C7 1.393(10) . ?
C7 C9 1.363(10) . ?
C9 C10 1.386(11) . ?
C11 C12 1.479(10) . ?
C11 S3 1.740(7) 2_656 ?
C12 C18 1.392(10) . ?
C12 C13 1.399(10) . ?
C13 C14 1.383(10) . ?
C14 C15 1.361(11) . ?
C15 C17 1.389(12) . ?
C17 C18 1.400(11) . ?
C19 C20 1.355(10) . ?
C19 C28 1.461(10) . ?
C20 C21 1.464(11) . ?
C21 C27 1.382(14) . ?
C21 C22 1.402(15) . ?
C22 C23 1.403(12) . ?
C23 C24 1.378(15) . ?
C24 C26 1.342(16) . ?
C26 C27 1.370(12) . ?
C28 C29 1.373(10) . ?
C29 C30 1.472(10) . ?
C30 C31 1.375(10) . ?
C30 C36 1.391(10) . ?
C31 C32 1.377(10) . ?
C32 C33 1.353(10) . ?
C33 C35 1.383(10) . ?
C35 C36 1.378(10) . ?
C37 C42 1.409(10) . ?
C37 C38 1.411(10) . ?
C38 C39 1.383(10) . ?
C39 C40 1.384(11) . ?
C40 C41 1.386(11) . ?
C41 C42 1.372(10) . ?
C43 C44 1.399(10) . ?
C43 C48 1.408(11) . ?
C44 C45 1.358(11) . ?
C45 C46 1.385(12) . ?
C46 C47 1.378(11) . ?
C47 C48 1.367(11) . ?
C49 C54 1.386(10) . ?
C49 C50 1.397(10) . ?
C50 C51 1.386(11) . ?
C51 C52 1.371(12) . ?
C52 C53 1.368(12) . ?
C53 C54 1.388(11) . ?
C55 C60 1.374(10) . ?
C55 C56 1.406(10) . ?
C56 C57 1.382(10) . ?
C57 C58 1.367(11) . ?
C58 C59 1.388(11) . ?
C59 C60 1.372(11) . ?
C61 C62 1.374(10) . ?
C61 C66 1.411(10) . ?
C62 C63 1.386(10) . ?
C63 C64 1.382(10) . ?
C64 C65 1.354(11) . ?
C65 C66 1.375(10) . ?
C67 C72 1.360(10) . ?
C67 C68 1.406(11) . ?
C68 C69 1.381(11) . ?
C69 C70 1.377(12) . ?
C70 C71 1.385(13) . ?
C71 C72 1.390(12) . ?
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
1 0.000 0.500 0.000 106.0 38.7
