#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:04:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003515.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_7003515
loop_
_publ_author_name
'Fernández, D.'
'García-Seijo, M. I.'
'Bardají, M.'
'Laguna, A.'
'García-Fernández, M. E.'
_publ_section_title
;
 Gold(i) and silver(i) complexes containing a tripodal tetraphosphine
 ligand: influence of the halogen and stoichiometry on the properties.
 The X-ray crystal structure of two gold(i) dimeric aggregates
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2633
_journal_page_last               2642
_journal_paper_doi               10.1039/B716736A
_journal_year                    2008
_chemical_formula_sum            'C92 H108 Au8 I8 O4 P8 S4'
_chemical_formula_weight         4244.72
_chemical_name_common            (Au4(PP3)I4).2DMSO
_chemical_name_systematic
;
[Au4(PP3)I4].2DMSO
;
_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                90.000(5)
_cell_angle_beta                 112.735(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   25.449(5)
_cell_length_b                   23.715(5)
_cell_length_c                   20.506(5)
_cell_measurement_reflns_used    917
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.235
_cell_measurement_theta_min      2.775
_cell_volume                     11414(4)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30837
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    12.633
_exptl_absorpt_correction_T_max  0.5178
_exptl_absorpt_correction_T_min  0.1515
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7728
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.268
_refine_diff_density_min         -4.104
_refine_diff_density_rms         0.402
_refine_ls_extinction_coef       0.00016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.115
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1891P)²+285.7011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.3202
_reflns_number_gt                4959
_reflns_number_total             7728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B716736A.txt
_cod_data_source_block           17
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_database_code               7003515
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
C1 C 0.1577(13) 0.2415(10) 0.1262(14) 0.059(7) Uani 1 1 d . . .
H1A H 0.1183 0.2360 0.0944 0.071 Uiso 1 1 calc R . .
H1B H 0.1692 0.2090 0.1572 0.071 Uiso 1 1 calc R . .
C2 C 0.1619(13) 0.2959(12) 0.1720(14) 0.067(8) Uani 1 1 d . . .
H2A H 0.1393 0.3260 0.1422 0.081 Uiso 1 1 calc R . .
H2B H 0.2011 0.3084 0.1932 0.081 Uiso 1 1 calc R . .
C3 C 0.1698(11) 0.1967(10) 0.0040(13) 0.056(7) Uani 1 1 d . . .
H3A H 0.1298 0.2058 -0.0201 0.067 Uiso 1 1 calc R . .
H3B H 0.1878 0.2017 -0.0296 0.067 Uiso 1 1 calc R . .
C4 C 0.1751(11) 0.1355(10) 0.0262(13) 0.059(7) Uani 1 1 d . . .
H4A H 0.1592 0.1305 0.0618 0.071 Uiso 1 1 calc R . .
H4B H 0.2151 0.1252 0.0472 0.071 Uiso 1 1 calc R . .
C5 C 0.1890(9) 0.3140(9) 0.0294(12) 0.042(5) Uani 1 1 d . . .
H5A H 0.2056 0.3432 0.0644 0.051 Uiso 1 1 calc R . .
H5B H 0.2095 0.3140 -0.0019 0.051 Uiso 1 1 calc R . .
C6 C 0.1277(10) 0.3298(10) -0.0136(13) 0.055(6) Uani 1 1 d . . .
H6A H 0.1071 0.3342 0.0172 0.066 Uiso 1 1 calc R . .
H6B H 0.1094 0.3004 -0.0477 0.066 Uiso 1 1 calc R . .
C7 C 0.1920(16) 0.2432(12) 0.3109(15) 0.12(2) Uani 1 1 d G . .
C8 C 0.246(2) 0.2422(17) 0.308(2) 0.22(4) Uani 1 1 d G . .
H8 H 0.2506 0.2539 0.2678 0.264 Uiso 1 1 calc R . .
C9 C 0.2925(16) 0.224(2) 0.367(3) 0.43(11) Uani 1 1 d G . .
H9 H 0.3285 0.2232 0.3651 0.520 Uiso 1 1 calc R . .
C10 C 0.285(2) 0.206(2) 0.428(2) 0.37(9) Uani 1 1 d G . .
H10 H 0.3166 0.1942 0.4666 0.440 Uiso 1 1 calc R . .
C11 C 0.232(3) 0.207(2) 0.4300(18) 0.25(4) Uani 1 1 d G . .
H11 H 0.2268 0.1957 0.4707 0.296 Uiso 1 1 calc R . .
C12 C 0.1849(19) 0.2257(18) 0.372(2) 0.18(3) Uani 1 1 d G . .
H12 H 0.1489 0.2264 0.3734 0.212 Uiso 1 1 calc R . .
C13 C 0.1261(10) 0.3485(7) 0.2733(12) 0.072(8) Uani 1 1 d G . .
C14 C 0.0760(10) 0.3597(10) 0.2830(17) 0.19(3) Uani 1 1 d G . .
H14 H 0.0482 0.3320 0.2734 0.231 Uiso 1 1 calc R . .
C15 C 0.0675(11) 0.4124(11) 0.3070(18) 0.37(8) Uani 1 1 d G . .
H15 H 0.0340 0.4199 0.3134 0.445 Uiso 1 1 calc R . .
C16 C 0.1091(13) 0.4538(8) 0.3213(15) 0.125(18) Uani 1 1 d G . .
H16 H 0.1034 0.4891 0.3374 0.150 Uiso 1 1 calc R . .
C17 C 0.1592(11) 0.4426(9) 0.3116(15) 0.110(13) Uani 1 1 d G . .
H17 H 0.1870 0.4704 0.3212 0.132 Uiso 1 1 calc R . .
C18 C 0.1677(9) 0.3900(10) 0.2876(14) 0.097(12) Uani 1 1 d G . .
H18 H 0.2012 0.3825 0.2811 0.117 Uiso 1 1 calc R . .
C19 C 0.1494(12) 0.0182(11) -0.0111(18) 0.068(8) Uani 1 1 d . . .
C20 C 0.1282(13) -0.0269(15) -0.0590(17) 0.084(10) Uani 1 1 d . . .
H20 H 0.1106 -0.0217 -0.1076 0.101 Uiso 1 1 calc R . .
C21 C 0.1361(19) -0.0819(16) -0.026(3) 0.114(16) Uani 1 1 d . . .
H21 H 0.1224 -0.1128 -0.0560 0.137 Uiso 1 1 calc R . .
C22 C 0.159(2) -0.091(2) 0.037(3) 0.15(2) Uani 1 1 d . . .
H22 H 0.1602 -0.1278 0.0534 0.177 Uiso 1 1 calc R . .
C23 C 0.1859(16) -0.0461(16) 0.088(2) 0.094(11) Uani 1 1 d . . .
H23 H 0.2061 -0.0531 0.1364 0.113 Uiso 1 1 calc R . .
C24 C 0.1784(12) 0.0065(12) 0.0602(15) 0.062(7) Uani 1 1 d . . .
H24 H 0.1937 0.0366 0.0906 0.075 Uiso 1 1 calc R . .
C25 C 0.0652(12) 0.1037(13) -0.0759(14) 0.072(9) Uani 1 1 d . . .
C26 C 0.0340(13) 0.096(2) -0.0319(18) 0.119(17) Uani 1 1 d . . .
H26 H 0.0549 0.0872 0.0154 0.143 Uiso 1 1 calc R . .
C27 C -0.0239(17) 0.100(4) -0.053(3) 0.32(7) Uani 1 1 d . . .
H27 H -0.0432 0.0848 -0.0265 0.384 Uiso 1 1 calc R . .
C28 C -0.0518(19) 0.128(3) -0.117(3) 0.19(3) Uani 1 1 d . . .
H28 H -0.0890 0.1407 -0.1287 0.227 Uiso 1 1 calc R . .
C29 C -0.0275(16) 0.137(2) -0.160(2) 0.14(2) Uani 1 1 d . . .
H29 H -0.0490 0.1497 -0.2054 0.166 Uiso 1 1 calc R . .
C30 C 0.0339(14) 0.1289(18) -0.1380(18) 0.098(12) Uani 1 1 d . . .
H30 H 0.0517 0.1410 -0.1675 0.117 Uiso 1 1 calc R . .
C31 C 0.3394(12) 0.0509(11) -0.0093(15) 0.066(8) Uani 1 1 d . . .
C32 C 0.3541(12) 0.0488(14) -0.0677(15) 0.072(9) Uani 1 1 d . . .
H32 H 0.3809 0.0733 -0.0726 0.087 Uiso 1 1 calc R . .
C33 C 0.3272(15) 0.0091(14) -0.1176(18) 0.087(10) Uani 1 1 d . . .
H33 H 0.3368 0.0082 -0.1570 0.105 Uiso 1 1 calc R . .
C34 C 0.2920(15) -0.0253(16) -0.1163(19) 0.089(11) Uani 1 1 d . . .
H34 H 0.2738 -0.0500 -0.1533 0.107 Uiso 1 1 calc R . .
C35 C 0.2818(15) -0.0243(18) -0.057(3) 0.124(17) Uani 1 1 d . . .
H35 H 0.2578 -0.0522 -0.0518 0.149 Uiso 1 1 calc R . .
C36 C 0.3027(12) 0.0127(13) -0.0036(19) 0.082(10) Uani 1 1 d . . .
H36 H 0.2922 0.0120 0.0352 0.098 Uiso 1 1 calc R . .
C37 C 0.4484(11) 0.0844(11) 0.1045(13) 0.056(7) Uani 1 1 d . . .
C38 C 0.4678(14) 0.0346(13) 0.0921(16) 0.084(10) Uani 1 1 d . . .
H38 H 0.4426 0.0085 0.0623 0.101 Uiso 1 1 calc R . .
C39 C 0.5264(14) 0.0218(18) 0.125(2) 0.116(15) Uani 1 1 d . . .
H39 H 0.5410 -0.0114 0.1143 0.139 Uiso 1 1 calc R . .
C40 C 0.5606(13) 0.0599(18) 0.171(2) 0.113(14) Uani 1 1 d . . .
H40 H 0.5993 0.0517 0.1927 0.135 Uiso 1 1 calc R . .
C41 C 0.5431(16) 0.1073(16) 0.188(2) 0.107(14) Uani 1 1 d . . .
H41 H 0.5676 0.1315 0.2222 0.128 Uiso 1 1 calc R . .
C42 C 0.4847(16) 0.1195(18) 0.1523(19) 0.116(16) Uani 1 1 d . . .
H42 H 0.4707 0.1533 0.1621 0.140 Uiso 1 1 calc R . .
P1 P 0.2010(3) 0.2455(3) 0.0753(3) 0.0484(15) Uani 1 1 d . . .
P2 P 0.1351(4) 0.2793(3) 0.2424(5) 0.069(2) Uani 1 1 d . . .
P3 P 0.1385(3) 0.0891(3) -0.0483(4) 0.0558(18) Uani 1 1 d . . .
P4 P 0.3729(3) 0.1034(3) 0.0598(3) 0.0461(15) Uani 1 1 d . . .
I1 I 0.39764(13) 0.24277(13) 0.19789(18) 0.1198(11) Uani 1 1 d . . .
I2 I -0.0400(3) 0.1914(4) 0.1369(5) 0.411(8) Uani 1 1 d . . .
I3 I 0.20434(15) 0.11358(16) -0.22755(17) 0.1288(11) Uani 1 1 d . . .
I4 I 0.28302(14) 0.10561(14) 0.21919(15) 0.1163(10) Uani 1 1 d . . .
Au1 Au 0.29487(4) 0.23804(4) 0.13690(5) 0.0541(4) Uani 1 1 d . . .
Au2 Au 0.05219(8) 0.23244(8) 0.19874(11) 0.1137(7) Uani 1 1 d . . .
Au3 Au 0.16987(5) 0.10146(5) -0.13512(6) 0.0621(4) Uani 1 1 d . . .
Au4 Au 0.32939(4) 0.10901(4) 0.13668(5) 0.0519(4) Uani 1 1 d . . .
S2 S 0.0995(16) -0.0913(16) -0.299(2) 0.168(12) Uiso 0.50 1 d P A 1
O2 O 0.1119(14) -0.1063(14) -0.3578(18) 0.150(12) Uiso 1 1 d . . .
C200 C 0.061(3) -0.037(4) -0.334(4) 0.28(4) Uiso 1 1 d . . .
H20A H 0.0332 -0.0478 -0.3797 0.421 Uiso 1 1 calc R A 1
H20B H 0.0852 -0.0082 -0.3405 0.421 Uiso 1 1 calc R A 1
H20C H 0.0428 -0.0240 -0.3047 0.421 Uiso 1 1 calc R A 1
C201 C 0.149(3) -0.081(3) -0.222(4) 0.23(3) Uiso 1 1 d . . .
H20D H 0.1714 -0.1140 -0.2064 0.351 Uiso 1 1 calc R A 1
H20E H 0.1315 -0.0716 -0.1887 0.351 Uiso 1 1 calc R A 1
H20F H 0.1722 -0.0498 -0.2242 0.351 Uiso 1 1 calc R A 1
S22 S 0.1299(12) -0.0552(12) -0.3076(14) 0.127(8) Uiso 0.50 1 d P A 2
S1 S 0.9836(8) 0.3364(11) 0.0528(16) 0.256(12) Uani 1 1 d . . .
O1 O 1.0402(13) 0.3540(16) 0.0706(16) 0.150(13) Uani 1 1 d . . .
C100 C 0.930(4) 0.388(2) -0.002(4) 0.30(6) Uani 1 1 d . . .
H10A H 0.9285 0.4191 0.0271 0.456 Uiso 1 1 calc R . .
H10B H 0.8937 0.3701 -0.0220 0.456 Uiso 1 1 calc R . .
H10C H 0.9412 0.4014 -0.0390 0.456 Uiso 1 1 calc R . .
C101 C 0.983(4) 0.283(4) -0.015(4) 0.36(8) Uani 1 1 d . . .
H10D H 1.0073 0.2519 0.0079 0.538 Uiso 1 1 calc R . .
H10E H 0.9966 0.3001 -0.0481 0.538 Uiso 1 1 calc R . .
H10F H 0.9449 0.2694 -0.0400 0.538 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 P1 112.9(18) . . ?
C2 C1 H1A 109.0 . . ?
P1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 P2 109.2(18) . . ?
C1 C2 H2A 109.8 . . ?
P2 C2 H2A 109.8 . . ?
C1 C2 H2B 109.9 . . ?
P2 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 P1 114.5(17) . . ?
C4 C3 H3A 108.6 . . ?
P1 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
P1 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 P3 111.8(17) . . ?
C3 C4 H4A 109.3 . . ?
P3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.3 . . ?
P3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 P1 116.5(16) . . ?
C6 C5 H5A 108.1 . . ?
P1 C5 H5A 108.1 . . ?
C6 C5 H5B 108.2 . . ?
P1 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 P4 108.4(17) . 7 ?
C5 C6 H6A 110.1 . . ?
P4 C6 H6A 110.0 7 . ?
C5 C6 H6B 110.0 . . ?
P4 C6 H6B 110.0 7 . ?
H6A C6 H6B 108.4 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P2 119(3) . . ?
C12 C7 P2 120(3) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 P2 118.1(13) . . ?
C18 C13 P2 121.9(13) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C24 C19 C20 119(3) . . ?
C24 C19 P3 124(2) . . ?
C20 C19 P3 117(3) . . ?
C19 C20 C21 114(3) . . ?
C19 C20 H20 122.8 . . ?
C21 C20 H20 122.8 . . ?
C22 C21 C20 125(4) . . ?
C22 C21 H21 117.3 . . ?
C20 C21 H21 117.4 . . ?
C21 C22 C23 122(4) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 114(4) . . ?
C24 C23 H23 122.8 . . ?
C22 C23 H23 122.9 . . ?
C23 C24 C19 124(3) . . ?
C23 C24 H24 117.8 . . ?
C19 C24 H24 117.8 . . ?
C30 C25 C26 113(3) . . ?
C30 C25 P3 124(3) . . ?
C26 C25 P3 123(2) . . ?
C27 C26 C25 126(3) . . ?
C27 C26 H26 117.1 . . ?
C25 C26 H26 117.0 . . ?
C26 C27 C28 115(4) . . ?
C26 C27 H27 122.6 . . ?
C28 C27 H27 122.5 . . ?
C29 C28 C27 122(4) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 121(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 121(3) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.5 . . ?
C36 C31 C32 119(3) . . ?
C36 C31 P4 122(3) . . ?
C32 C31 P4 119(3) . . ?
C33 C32 C31 117(3) . . ?
C33 C32 H32 121.7 . . ?
C31 C32 H32 121.8 . . ?
C34 C33 C32 127(4) . . ?
C34 C33 H33 116.4 . . ?
C32 C33 H33 116.3 . . ?
C33 C34 C35 114(3) . . ?
C33 C34 H34 122.8 . . ?
C35 C34 H34 122.9 . . ?
C34 C35 C36 126(4) . . ?
C34 C35 H35 116.8 . . ?
C36 C35 H35 116.8 . . ?
C31 C36 C35 116(4) . . ?
C31 C36 H36 121.8 . . ?
C35 C36 H36 121.8 . . ?
C38 C37 C42 119(3) . . ?
C38 C37 P4 121(2) . . ?
C42 C37 P4 120(2) . . ?
C37 C38 C39 120(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 118(3) . . ?
C40 C39 H39 121.2 . . ?
C38 C39 H39 121.2 . . ?
C41 C40 C39 125(3) . . ?
C41 C40 H40 117.7 . . ?
C39 C40 H40 117.7 . . ?
C40 C41 C42 116(3) . . ?
C40 C41 H41 122.1 . . ?
C42 C41 H41 122.0 . . ?
C37 C42 C41 123(3) . . ?
C37 C42 H42 118.6 . . ?
C41 C42 H42 118.5 . . ?
C1 P1 C3 105.3(13) . . ?
C1 P1 C5 109.0(11) . . ?
C3 P1 C5 102.6(11) . . ?
C1 P1 Au1 115.5(10) . . ?
C3 P1 Au1 116.7(9) . . ?
C5 P1 Au1 106.8(7) . . ?
C7 P2 C13 109.4(13) . . ?
C7 P2 C2 106.3(16) . . ?
C13 P2 C2 102.3(12) . . ?
C7 P2 Au2 115.1(11) . . ?
C13 P2 Au2 111.4(8) . . ?
C2 P2 Au2 111.4(9) . . ?
C25 P3 C4 106.7(13) . . ?
C25 P3 C19 106.7(14) . . ?
C4 P3 C19 105.1(13) . . ?
C25 P3 Au3 112.2(10) . . ?
C4 P3 Au3 111.4(10) . . ?
C19 P3 Au3 114.2(10) . . ?
C31 P4 C6 106.2(13) . 7 ?
C31 P4 C37 107.7(12) . . ?
C6 P4 C37 105.5(12) 7 . ?
C31 P4 Au4 111.9(11) . . ?
C6 P4 Au4 113.6(8) 7 . ?
C37 P4 Au4 111.5(9) . . ?
P1 Au1 I1 172.17(19) . . ?
P1 Au1 Au4 108.09(16) . . ?
I1 Au1 Au4 78.59(8) . . ?
P2 Au2 I2 171.4(4) . . ?
P3 Au3 I3 179.2(2) . . ?
P4 Au4 I4 174.73(18) . . ?
P4 Au4 Au1 105.52(16) . . ?
I4 Au4 Au1 79.68(8) . . ?
O2 S2 C201 122(4) . . ?
O2 S2 C200 96(4) . . ?
C201 S2 C200 115(5) . . ?
S2 O2 S22 48.3(19) . . ?
S2 C200 S22 44(3) . . ?
S2 C200 H20A 109.4 . . ?
S22 C200 H20A 123.3 . . ?
S2 C200 H20B 109.7 . . ?
S22 C200 H20B 66.2 . . ?
H20A C200 H20B 109.5 . . ?
S2 C200 H20C 109.3 . . ?
S22 C200 H20C 125.6 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
S2 C201 S22 42(2) . . ?
S2 C201 H20D 109.4 . . ?
S22 C201 H20D 120.6 . . ?
S2 C201 H20E 109.6 . . ?
S22 C201 H20E 128.0 . . ?
H20D C201 H20E 109.5 . . ?
S2 C201 H20F 109.4 . . ?
S22 C201 H20F 67.3 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
O2 S22 C200 88(4) . . ?
O2 S22 C201 107(3) . . ?
C200 S22 C201 105(4) . . ?
O1 S1 C100 114(4) . . ?
O1 S1 C101 96(3) . . ?
C100 S1 C101 102(4) . . ?
S1 C100 H10A 109.5 . . ?
S1 C100 H10B 109.6 . . ?
H10A C100 H10B 109.5 . . ?
S1 C100 H10C 109.3 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
S1 C101 H10D 109.5 . . ?
S1 C101 H10E 109.4 . . ?
H10D C101 H10E 109.5 . . ?
S1 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
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
C1 C2 1.58(4) . ?
C1 P1 1.79(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 P2 1.86(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.51(3) . ?
C3 P1 1.79(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 P3 1.82(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.51(3) . ?
C5 P1 1.84(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 P4 1.84(3) 7 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C7 P2 1.80(3) . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C13 P2 1.804(17) . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.39(4) . ?
C19 C20 1.41(4) . ?
C19 P3 1.82(3) . ?
C20 C21 1.44(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.22(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.47(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.36(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.35(4) . ?
C25 C26 1.43(4) . ?
C25 P3 1.76(3) . ?
C26 C27 1.37(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.41(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.27(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.46(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.34(4) . ?
C31 C32 1.39(4) . ?
C31 P4 1.83(3) . ?
C32 C33 1.36(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.22(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.35(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.34(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.34(4) . ?
C37 C42 1.34(4) . ?
C37 P4 1.84(2) . ?
C38 C39 1.41(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.36(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.30(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.41(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
P1 Au1 2.236(7) . ?
P2 Au2 2.242(8) . ?
P3 Au3 2.236(7) . ?
P4 C6 1.84(3) 7 ?
P4 Au4 2.255(7) . ?
I1 Au1 2.427(3) . ?
I2 Au2 2.400(6) . ?
I3 Au3 2.394(3) . ?
I4 Au4 2.410(3) . ?
Au1 Au4 3.1842(16) . ?
S2 O2 1.41(4) . ?
S2 C201 1.61(7) . ?
S2 C200 1.60(8) . ?
O2 S22 1.54(4) . ?
C200 S22 1.67(8) . ?
C200 H20A 0.9600 . ?
C200 H20B 0.9600 . ?
C200 H20C 0.9600 . ?
C201 S22 1.74(8) . ?
C201 H20D 0.9600 . ?
C201 H20E 0.9600 . ?
C201 H20F 0.9600 . ?
S1 O1 1.41(3) . ?
S1 C100 1.85(7) . ?
S1 C101 1.88(9) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 P2 -162.2(15) . . . . ?
P1 C3 C4 P3 176.3(14) . . . . ?
P1 C5 C6 P4 -175.5(12) . . . 7 ?
C12 C7 C8 C9 0.0 . . . . ?
P2 C7 C8 C9 168(2) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
P2 C7 C12 C11 -168(2) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
P2 C13 C14 C15 179.7(18) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
P2 C13 C18 C17 -179.7(19) . . . . ?
C24 C19 C20 C21 4(4) . . . . ?
P3 C19 C20 C21 -178(2) . . . . ?
C19 C20 C21 C22 -1(7) . . . . ?
C20 C21 C22 C23 -4(8) . . . . ?
C21 C22 C23 C24 5(7) . . . . ?
C22 C23 C24 C19 -1(5) . . . . ?
C20 C19 C24 C23 -3(5) . . . . ?
P3 C19 C24 C23 179(3) . . . . ?
C30 C25 C26 C27 15(8) . . . . ?
P3 C25 C26 C27 -172(6) . . . . ?
C25 C26 C27 C28 -18(12) . . . . ?
C26 C27 C28 C29 16(13) . . . . ?
C27 C28 C29 C30 -12(11) . . . . ?
C26 C25 C30 C29 -10(6) . . . . ?
P3 C25 C30 C29 177(3) . . . . ?
C28 C29 C30 C25 9(8) . . . . ?
C36 C31 C32 C33 3(4) . . . . ?
P4 C31 C32 C33 -179(2) . . . . ?
C31 C32 C33 C34 -1(5) . . . . ?
C32 C33 C34 C35 -3(6) . . . . ?
C33 C34 C35 C36 6(7) . . . . ?
C32 C31 C36 C35 -1(5) . . . . ?
P4 C31 C36 C35 -179(3) . . . . ?
C34 C35 C36 C31 -3(6) . . . . ?
C42 C37 C38 C39 -6(5) . . . . ?
P4 C37 C38 C39 177(3) . . . . ?
C37 C38 C39 C40 4(6) . . . . ?
C38 C39 C40 C41 0(7) . . . . ?
C39 C40 C41 C42 -3(7) . . . . ?
C38 C37 C42 C41 3(6) . . . . ?
P4 C37 C42 C41 -180(3) . . . . ?
C40 C41 C42 C37 2(7) . . . . ?
C2 C1 P1 C3 -157(2) . . . . ?
C2 C1 P1 C5 -48(2) . . . . ?
C2 C1 P1 Au1 72(2) . . . . ?
C4 C3 P1 C1 -68(2) . . . . ?
C4 C3 P1 C5 178(2) . . . . ?
C4 C3 P1 Au1 62(2) . . . . ?
C6 C5 P1 C1 -52(2) . . . . ?
C6 C5 P1 C3 59(2) . . . . ?
C6 C5 P1 Au1 -177.4(15) . . . . ?
C8 C7 P2 C13 -99(2) . . . . ?
C12 C7 P2 C13 69(2) . . . . ?
C8 C7 P2 C2 11(2) . . . . ?
C12 C7 P2 C2 179(2) . . . . ?
C8 C7 P2 Au2 134.9(18) . . . . ?
C12 C7 P2 Au2 -57(2) . . . . ?
C14 C13 P2 C7 -113.3(19) . . . . ?
C18 C13 P2 C7 66(2) . . . . ?
C14 C13 P2 C2 134.2(17) . . . . ?
C18 C13 P2 C2 -46(2) . . . . ?
C14 C13 P2 Au2 15.1(16) . . . . ?
C18 C13 P2 Au2 -165.2(14) . . . . ?
C1 C2 P2 C7 79(2) . . . . ?
C1 C2 P2 C13 -166(2) . . . . ?
C1 C2 P2 Au2 -47(2) . . . . ?
C30 C25 P3 C4 111(3) . . . . ?
C26 C25 P3 C4 -62(4) . . . . ?
C30 C25 P3 C19 -137(3) . . . . ?
C26 C25 P3 C19 50(4) . . . . ?
C30 C25 P3 Au3 -11(3) . . . . ?
C26 C25 P3 Au3 176(3) . . . . ?
C3 C4 P3 C25 -67(2) . . . . ?
C3 C4 P3 C19 -180(2) . . . . ?
C3 C4 P3 Au3 56(2) . . . . ?
C24 C19 P3 C25 -111(3) . . . . ?
C20 C19 P3 C25 71(3) . . . . ?
C24 C19 P3 C4 2(3) . . . . ?
C20 C19 P3 C4 -176(2) . . . . ?
C24 C19 P3 Au3 125(2) . . . . ?
C20 C19 P3 Au3 -54(2) . . . . ?
C36 C31 P4 C6 -138(2) . . . 7 ?
C32 C31 P4 C6 44(2) . . . 7 ?
C36 C31 P4 C37 109(3) . . . . ?
C32 C31 P4 C37 -68(2) . . . . ?
C36 C31 P4 Au4 -14(3) . . . . ?
C32 C31 P4 Au4 168.7(18) . . . . ?
C38 C37 P4 C31 -10(3) . . . . ?
C42 C37 P4 C31 172(3) . . . . ?
C38 C37 P4 C6 -123(3) . . . 7 ?
C42 C37 P4 C6 59(3) . . . 7 ?
C38 C37 P4 Au4 113(3) . . . . ?
C42 C37 P4 Au4 -64(3) . . . . ?
C1 P1 Au1 I1 -118.9(16) . . . . ?
C3 P1 Au1 I1 116.6(16) . . . . ?
C5 P1 Au1 I1 2.6(18) . . . . ?
C1 P1 Au1 Au4 93.3(9) . . . . ?
C3 P1 Au1 Au4 -31.3(10) . . . . ?
C5 P1 Au1 Au4 -145.3(8) . . . . ?
C7 P2 Au2 I2 -160(2) . . . . ?
C13 P2 Au2 I2 75(2) . . . . ?
C2 P2 Au2 I2 -39(2) . . . . ?
C25 P3 Au3 I3 -141(15) . . . . ?
C4 P3 Au3 I3 99(15) . . . . ?
C19 P3 Au3 I3 -20(16) . . . . ?
C31 P4 Au4 I4 46(2) . . . . ?
C6 P4 Au4 I4 166.3(19) 7 . . . ?
C37 P4 Au4 I4 -75(2) . . . . ?
C31 P4 Au4 Au1 -124.7(9) . . . . ?
C6 P4 Au4 Au1 -4.5(9) 7 . . . ?
C37 P4 Au4 Au1 114.6(10) . . . . ?
P1 Au1 Au4 P4 104.7(3) . . . . ?
I1 Au1 Au4 P4 -71.03(19) . . . . ?
P1 Au1 Au4 I4 -74.4(2) . . . . ?
I1 Au1 Au4 I4 109.82(13) . . . . ?
C201 S2 O2 S22 -57(4) . . . . ?
C200 S2 O2 S22 68(4) . . . . ?
O2 S2 C200 S22 -68(3) . . . . ?
C201 S2 C200 S22 62(4) . . . . ?
O2 S2 C201 S22 56(4) . . . . ?
C200 S2 C201 S22 -60(4) . . . . ?
S2 O2 S22 C200 -62(3) . . . . ?
S2 O2 S22 C201 43(3) . . . . ?
S2 C200 S22 O2 58(3) . . . . ?
S2 C200 S22 C201 -50(4) . . . . ?
S2 C201 S22 O2 -42(3) . . . . ?
S2 C201 S22 C200 51(4) . . . . ?
