#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314354.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_4314354
loop_
_publ_author_name
'Dana J. Eisler'
'Richard J. Puddephatt'
_publ_section_title
;
 Structures and Conformational Dynamics of Gold(I) Halide Complexes of
 Resorcinarene Tetraphosphinite Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6352
_journal_page_last               6365
_journal_paper_doi               10.1021/ic034430c
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C134 H120 Au4 I4 O18.5 P4'
_chemical_formula_weight         3445.65
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.5931(3)
_cell_length_b                   19.1029(2)
_cell_length_c                   23.0736(2)
_cell_measurement_temperature    200(2)
_cell_volume                     14799.6(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phiω 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  0.055
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            78561
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    4.886
_exptl_absorpt_correction_T_max  0.6959
_exptl_absorpt_correction_T_min  0.2172
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6640
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         16936
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0685P)²+75.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                12028
_reflns_number_total             16936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034430csi20030423_013503_03.cif
_cod_data_source_block           6c.THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C134 H120 Au4 I4 O18.50 P4'
_cod_database_code               4314354
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 0.197575(8) -0.047288(14) 0.254289(10) 0.03307(8) Uani 1 1 d . . .
Au2 Au 0.238163(8) -0.129988(16) 0.153168(11) 0.03908(9) Uani 1 1 d . . .
P1 P 0.20372(5) -0.11410(9) 0.33444(6) 0.0283(4) Uani 1 1 d . . .
P2 P 0.19492(5) -0.21510(9) 0.12795(6) 0.0285(3) Uani 1 1 d . . .
I1 I 0.177092(16) 0.02304(3) 0.163560(18) 0.04575(13) Uani 1 1 d . . .
I2 I 0.302432(18) -0.05720(4) 0.16623(3) 0.0690(2) Uani 1 1 d . . .
O1Q O 0.16245(12) -0.1577(2) 0.34246(16) 0.0295(10) Uani 1 1 d . . .
O2Q O 0.14782(12) -0.2046(2) 0.13800(16) 0.0305(10) Uani 1 1 d . . .
O1R O 0.05383(14) -0.2952(3) 0.1124(2) 0.0415(12) Uani 1 1 d . . .
O2R O 0.05084(19) -0.2811(4) 0.0158(2) 0.0692(18) Uani 1 1 d . . .
O3R O 0.09369(16) -0.3539(3) 0.0616(3) 0.0633(17) Uani 1 1 d . . .
O4R O 0.08751(13) -0.2598(3) 0.3710(2) 0.0387(11) Uani 1 1 d . . .
O5R O 0.08510(16) -0.3290(3) 0.4501(2) 0.0560(15) Uani 1 1 d . . .
O6R O 0.13762(14) -0.3244(3) 0.3922(2) 0.0490(13) Uani 1 1 d . . .
C1Q C 0.13757(17) -0.1639(3) 0.2923(2) 0.0252(12) Uani 1 1 d . . .
C2Q C 0.09874(17) -0.1419(3) 0.2940(2) 0.0256(13) Uani 1 1 d . . .
C3Q C 0.07637(17) -0.1423(3) 0.2418(2) 0.0267(13) Uani 1 1 d . . .
H3QA H 0.0491 -0.1289 0.2420 0.032 Uiso 1 1 calc R . .
C4Q C 0.09282(17) -0.1617(3) 0.1896(2) 0.0272(13) Uani 1 1 d . . .
C5Q C 0.13194(17) -0.1858(3) 0.1908(2) 0.0245(12) Uani 1 1 d . . .
C6Q C 0.15386(18) -0.1898(3) 0.2422(2) 0.0283(13) Uani 1 1 d . . .
H6QA H 0.1797 -0.2099 0.2432 0.034 Uiso 1 1 calc R . .
C7Q C 0.07046(17) -0.1510(4) 0.1312(2) 0.0302(14) Uani 1 1 d . . .
H7QA H 0.0852 -0.1782 0.1017 0.036 Uiso 1 1 calc R . .
C8Q C 0.07369(18) -0.0735(4) 0.1143(2) 0.0331(15) Uani 1 1 d . . .
H8QA H 0.0567 -0.0454 0.1399 0.040 Uiso 1 1 calc R . .
H8QB H 0.1016 -0.0580 0.1209 0.040 Uiso 1 1 calc R . .
C9Q C 0.0611(2) -0.0596(4) 0.0514(3) 0.0471(19) Uani 1 1 d . . .
H9QA H 0.0784 -0.0867 0.0256 0.057 Uiso 1 1 calc R . .
H9QB H 0.0333 -0.0755 0.0444 0.057 Uiso 1 1 calc R . .
C1Q1 C 0.06416(16) 0.0180(2) 0.0368(2) 0.048(2) Uani 1 1 d G . .
C1Q2 C 0.10017(14) 0.0468(4) 0.0208(2) 0.070(3) Uani 1 1 d G . .
H1QA H 0.1230 0.0179 0.0175 0.084 Uiso 1 1 calc R . .
C1Q3 C 0.1028(2) 0.1181(4) 0.0095(3) 0.091(4) Uani 1 1 d G . .
H1QB H 0.1274 0.1379 -0.0015 0.109 Uiso 1 1 calc R . .
C1Q4 C 0.0695(3) 0.1606(2) 0.0143(3) 0.083(3) Uani 1 1 d G . .
H1QC H 0.0713 0.2093 0.0065 0.100 Uiso 1 1 calc R . .
C1Q5 C 0.0335(2) 0.1317(3) 0.0303(3) 0.082(3) Uani 1 1 d G . .
H1QD H 0.0107 0.1607 0.0336 0.098 Uiso 1 1 calc R . .
C1Q6 C 0.03081(14) 0.0604(3) 0.0416(2) 0.056(2) Uani 1 1 d G . .
H1QE H 0.0062 0.0407 0.0525 0.067 Uiso 1 1 calc R . .
C2Q1 C 0.21049(15) -0.0732(2) 0.40408(14) 0.0343(15) Uani 1 1 d G . .
C2Q2 C 0.20816(19) -0.1118(2) 0.45493(19) 0.060(2) Uani 1 1 d G . .
H2QA H 0.2016 -0.1602 0.4532 0.072 Uiso 1 1 calc R . .
C2Q3 C 0.2155(2) -0.0797(3) 0.50826(15) 0.075(3) Uani 1 1 d G . .
H2QB H 0.2139 -0.1061 0.5430 0.090 Uiso 1 1 calc R . .
C2Q4 C 0.2251(2) -0.0090(4) 0.51075(18) 0.080(3) Uani 1 1 d G . .
H2QC H 0.2301 0.0130 0.5472 0.096 Uiso 1 1 calc R . .
C2Q5 C 0.2274(2) 0.0296(3) 0.4599(3) 0.092(4) Uani 1 1 d G . .
H2QD H 0.2340 0.0780 0.4616 0.110 Uiso 1 1 calc R . .
C2Q6 C 0.22011(19) -0.0025(3) 0.40657(19) 0.067(3) Uani 1 1 d G . .
H2QE H 0.2217 0.0239 0.3718 0.080 Uiso 1 1 calc R . .
C3Q1 C 0.24184(11) -0.1795(2) 0.33257(19) 0.0327(14) Uani 1 1 d G . .
C3Q2 C 0.27958(13) -0.1596(2) 0.3158(2) 0.0492(19) Uani 1 1 d G . .
H3QB H 0.2844 -0.1127 0.3044 0.059 Uiso 1 1 calc R . .
C3Q3 C 0.31027(10) -0.2085(3) 0.3158(3) 0.068(3) Uani 1 1 d G . .
H3QC H 0.3361 -0.1949 0.3043 0.082 Uiso 1 1 calc R . .
C3Q4 C 0.30321(13) -0.2771(3) 0.3325(2) 0.061(2) Uani 1 1 d G . .
H3QD H 0.3242 -0.3105 0.3325 0.073 Uiso 1 1 calc R . .
C3Q5 C 0.26546(15) -0.2970(2) 0.3493(2) 0.055(2) Uani 1 1 d G . .
H3QE H 0.2606 -0.3439 0.3607 0.066 Uiso 1 1 calc R . .
C3Q6 C 0.23478(11) -0.2482(2) 0.3493(2) 0.0453(18) Uani 1 1 d G . .
H3QF H 0.2090 -0.2617 0.3608 0.054 Uiso 1 1 calc R . .
C4Q1 C 0.19186(14) -0.2309(3) 0.05111(13) 0.0347(15) Uani 1 1 d G . .
C4Q2 C 0.20575(15) -0.2934(2) 0.02837(18) 0.0466(19) Uani 1 1 d G . .
H4QA H 0.2171 -0.3280 0.0534 0.056 Uiso 1 1 calc R . .
C4Q3 C 0.20309(17) -0.3052(3) -0.03107(19) 0.058(2) Uani 1 1 d G . .
H4QB H 0.2126 -0.3479 -0.0466 0.070 Uiso 1 1 calc R . .
C4Q4 C 0.18655(17) -0.2545(3) -0.06776(13) 0.065(3) Uani 1 1 d G . .
H4QC H 0.1847 -0.2626 -0.1084 0.077 Uiso 1 1 calc R . .
C4Q5 C 0.17266(18) -0.1921(3) -0.04502(18) 0.074(3) Uani 1 1 d G . .
H4QD H 0.1614 -0.1575 -0.0701 0.089 Uiso 1 1 calc R . .
C4Q6 C 0.17531(17) -0.1803(2) 0.01442(19) 0.059(2) Uani 1 1 d G . .
H4QE H 0.1658 -0.1376 0.0300 0.071 Uiso 1 1 calc R . .
C5Q1 C 0.20672(13) -0.2969(2) 0.16120(19) 0.0343(15) Uani 1 1 d G . .
C5Q2 C 0.17883(11) -0.3507(3) 0.1606(2) 0.059(2) Uani 1 1 d G . .
H5QA H 0.1535 -0.3440 0.1419 0.070 Uiso 1 1 calc R . .
C5Q3 C 0.18799(16) -0.4141(2) 0.1873(3) 0.078(3) Uani 1 1 d G . .
H5QB H 0.1689 -0.4509 0.1869 0.093 Uiso 1 1 calc R . .
C5Q4 C 0.22505(18) -0.4239(2) 0.2146(3) 0.073(3) Uani 1 1 d G . .
H5QC H 0.2313 -0.4672 0.2328 0.088 Uiso 1 1 calc R . .
C5Q5 C 0.25294(14) -0.3701(3) 0.2152(2) 0.060(2) Uani 1 1 d G . .
H5QD H 0.2783 -0.3767 0.2339 0.072 Uiso 1 1 calc R . .
C5Q6 C 0.24378(12) -0.3066(2) 0.1885(2) 0.0442(18) Uani 1 1 d G . .
H5QE H 0.2628 -0.2699 0.1889 0.053 Uiso 1 1 calc R . .
C1R C 0.02117(18) -0.2496(4) 0.1188(3) 0.0321(14) Uani 1 1 d . . .
C2R C 0.02860(17) -0.1792(4) 0.1303(2) 0.0274(13) Uani 1 1 d . . .
C3R C 0.00489(17) -0.1384(3) 0.3591(2) 0.0272(13) Uani 1 1 d . . .
H3RA H 0.0010 -0.0904 0.3498 0.033 Uiso 1 1 calc R . .
C4R C 0.04375(17) -0.1642(4) 0.3614(2) 0.0272(13) Uani 1 1 d . . .
C5R C 0.04852(18) -0.2349(4) 0.3738(3) 0.0308(14) Uani 1 1 d . . .
C6R C 0.0166(2) -0.2782(4) 0.3830(3) 0.0383(16) Uani 1 1 d . . .
H6RA H 0.0204 -0.3267 0.3904 0.046 Uiso 1 1 calc R . .
C7R C 0.07981(16) -0.1191(3) 0.3505(2) 0.0251(13) Uani 1 1 d . . .
H7RA H 0.0997 -0.1291 0.3826 0.030 Uiso 1 1 calc R . .
C8R C 0.07160(18) -0.0407(3) 0.3522(3) 0.0308(14) Uani 1 1 d . . .
H8RA H 0.0566 -0.0296 0.3873 0.037 Uiso 1 1 calc R . .
H8RB H 0.0547 -0.0277 0.3179 0.037 Uiso 1 1 calc R . .
C9R C 0.1099(2) 0.0032(4) 0.3525(3) 0.0365(15) Uani 1 1 d . . .
H9RA H 0.1261 -0.0089 0.3876 0.044 Uiso 1 1 calc R . .
H9RB H 0.1253 -0.0101 0.3184 0.044 Uiso 1 1 calc R . .
C1R1 C 0.10360(15) 0.0817(2) 0.3514(2) 0.0404(16) Uani 1 1 d G . .
C1R2 C 0.12226(16) 0.1221(3) 0.3102(2) 0.057(2) Uani 1 1 d G . .
H1RB H 0.1386 0.1004 0.2825 0.069 Uiso 1 1 calc R . .
C1R3 C 0.11702(19) 0.1943(3) 0.3095(2) 0.075(3) Uani 1 1 d G . .
H1RC H 0.1298 0.2219 0.2813 0.090 Uiso 1 1 calc R . .
C1R4 C 0.0931(2) 0.2260(2) 0.3500(3) 0.075(3) Uani 1 1 d G . .
H1RD H 0.0895 0.2753 0.3494 0.090 Uiso 1 1 calc R . .
C1R5 C 0.07445(17) 0.1856(3) 0.3912(2) 0.069(3) Uani 1 1 d G . .
H1RE H 0.0581 0.2073 0.4188 0.083 Uiso 1 1 calc R . .
C1R6 C 0.07969(15) 0.1134(3) 0.39192(19) 0.051(2) Uani 1 1 d G . .
H1RF H 0.0669 0.0858 0.4201 0.061 Uiso 1 1 calc R . .
C10R C 0.0643(2) -0.3076(4) 0.0581(4) 0.0470(18) Uani 1 1 d . . .
C11R C 0.1084(3) -0.3757(6) 0.0071(5) 0.084(3) Uani 1 1 d . . .
H11A H 0.1228 -0.3369 -0.0115 0.101 Uiso 1 1 calc R . .
H11B H 0.0863 -0.3909 -0.0193 0.101 Uiso 1 1 calc R . .
C12R C 0.1365(3) -0.4364(7) 0.0208(6) 0.101(4) Uani 1 1 d . . .
C13R C 0.16049(15) -0.4816(3) 0.0345(2) 0.143(7) Uani 1 1 d . . .
H13A H 0.1792 -0.5169 0.0452 0.171 Uiso 1 1 calc R . .
C14R C 0.10145(15) -0.3069(3) 0.4090(2) 0.0386(16) Uani 1 1 d R . .
C15R C 0.15857(15) -0.3756(3) 0.4280(2) 0.061(2) Uani 1 1 d R . .
H15A H 0.1790 -0.3995 0.4052 0.074 Uiso 1 1 calc R . .
H15B H 0.1397 -0.4112 0.4417 0.074 Uiso 1 1 calc R . .
C16R C 0.1776(3) -0.3392(6) 0.4780(4) 0.065(2) Uani 1 1 d . . .
C17R C 0.1938(4) -0.3099(7) 0.5164(6) 0.102(4) Uani 1 1 d . . .
H17A H 0.2070 -0.2861 0.5477 0.123 Uiso 1 1 calc R . .
O100 O 0.0000 0.0229(8) 0.2500 0.126(6) Uani 1 2 d S . .
C101 C 0.0216(5) 0.0623(10) 0.2174(7) 0.122(6) Uani 1 1 d . . .
H10A H 0.0150 0.0521 0.1762 0.146 Uiso 1 1 calc R . .
H10B H 0.0501 0.0511 0.2248 0.146 Uiso 1 1 calc R . .
C102 C 0.0151(5) 0.1363(9) 0.2286(7) 0.134(6) Uani 1 1 d . . .
H10C H 0.0398 0.1590 0.2437 0.161 Uiso 1 1 calc R . .
H10D H 0.0057 0.1608 0.1929 0.161 Uiso 1 1 calc R . .
O200 O 0.0667(4) -0.3988(8) 0.3169(5) 0.081(4) Uiso 0.50 1 d PD . .
C201 C 0.0800(8) -0.4609(11) 0.3144(8) 0.102(8) Uiso 0.50 1 d PD . .
H20A H 0.0596 -0.4939 0.3281 0.122 Uiso 0.50 1 calc PR . .
H20B H 0.1039 -0.4653 0.3404 0.122 Uiso 0.50 1 calc PR . .
C202 C 0.0903(11) -0.4792(12) 0.2556(10) 0.153(13) Uiso 0.50 1 d PD . .
H20C H 0.0766 -0.5226 0.2427 0.184 Uiso 0.50 1 calc PR . .
H20D H 0.1194 -0.4857 0.2526 0.184 Uiso 0.50 1 calc PR . .
C203 C 0.0765(8) -0.4189(12) 0.2210(6) 0.098(7) Uiso 0.50 1 d PD . .
H20E H 0.0965 -0.4051 0.1926 0.117 Uiso 0.50 1 calc PR . .
H20F H 0.0511 -0.4297 0.2000 0.117 Uiso 0.50 1 calc PR . .
C204 C 0.0712(8) -0.3659(10) 0.2614(8) 0.099(8) Uiso 0.50 1 d PD . .
H20G H 0.0471 -0.3381 0.2509 0.119 Uiso 0.50 1 calc PR . .
H20H H 0.0945 -0.3342 0.2627 0.119 Uiso 0.50 1 calc PR . .
O300 O 0.4116(8) -0.172(2) 0.3182(15) 0.117(12) Uiso 0.25 1 d PD . .
C301 C 0.4461(11) -0.162(3) 0.2932(13) 0.112(18) Uiso 0.25 1 d PD . .
H20G H 0.4462 -0.1145 0.2752 0.134 Uiso 0.25 1 calc PR . .
H20H H 0.4496 -0.1967 0.2622 0.134 Uiso 0.25 1 calc PR . .
C302 C 0.4791(8) -0.167(3) 0.3362(16) 0.103(16) Uiso 0.25 1 d PD . .
H20G H 0.5000 -0.1993 0.3229 0.124 Uiso 0.25 1 calc PR . .
H20H H 0.4911 -0.1207 0.3446 0.124 Uiso 0.25 1 calc PR . .
C303 C 0.4596(10) -0.195(2) 0.3867(13) 0.090(13) Uiso 0.25 1 d PD . .
H20G H 0.4715 -0.1757 0.4231 0.108 Uiso 0.25 1 calc PR . .
H20H H 0.4610 -0.2466 0.3878 0.108 Uiso 0.25 1 calc PR . .
C304 C 0.4184(10) -0.170(3) 0.3769(15) 0.14(2) Uiso 0.25 1 d PD . .
H20G H 0.3995 -0.2016 0.3966 0.165 Uiso 0.25 1 calc PR . .
H20H H 0.4152 -0.1223 0.3918 0.165 Uiso 0.25 1 calc PR . .
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'
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'
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
P1 Au1 I1 169.56(4) . . ?
P1 Au1 Au2 107.00(4) . . ?
I1 Au1 Au2 76.712(14) . . ?
P2 Au2 I2 162.52(4) . . ?
P2 Au2 Au1 105.22(4) . . ?
I2 Au2 Au1 91.329(16) . . ?
O1Q P1 C3Q1 104.9(2) . . ?
O1Q P1 C2Q1 101.8(2) . . ?
C3Q1 P1 C2Q1 104.8(2) . . ?
O1Q P1 Au1 109.02(15) . . ?
C3Q1 P1 Au1 115.03(16) . . ?
C2Q1 P1 Au1 119.65(18) . . ?
O2Q P2 C5Q1 104.6(2) . . ?
O2Q P2 C4Q1 97.8(2) . . ?
C5Q1 P2 C4Q1 106.4(2) . . ?
O2Q P2 Au2 120.02(18) . . ?
C5Q1 P2 Au2 112.99(16) . . ?
C4Q1 P2 Au2 113.19(18) . . ?
C1Q O1Q P1 115.7(3) . . ?
C5Q O2Q P2 124.1(4) . . ?
C10R O1R C1R 115.9(6) . . ?
C10R O3R C11R 114.7(7) . . ?
C14R O4R C5R 120.7(5) . . ?
C14R O6R C15R 115.9(5) . . ?
C2Q C1Q C6Q 122.3(5) . . ?
C2Q C1Q O1Q 119.3(5) . . ?
C6Q C1Q O1Q 118.4(5) . . ?
C1Q C2Q C3Q 117.3(5) . . ?
C1Q C2Q C7R 122.1(5) . . ?
C3Q C2Q C7R 120.5(5) . . ?
C4Q C3Q C2Q 121.9(5) . . ?
C3Q C4Q C5Q 118.2(5) . . ?
C3Q C4Q C7Q 121.8(5) . . ?
C5Q C4Q C7Q 119.8(5) . . ?
C6Q C5Q C4Q 120.9(5) . . ?
C6Q C5Q O2Q 122.0(5) . . ?
C4Q C5Q O2Q 117.1(5) . . ?
C5Q C6Q C1Q 118.9(6) . . ?
C2R C7Q C8Q 114.5(5) . . ?
C2R C7Q C4Q 113.3(5) . . ?
C8Q C7Q C4Q 108.4(5) . . ?
C9Q C8Q C7Q 113.0(6) . . ?
C1Q1 C9Q C8Q 111.2(6) . . ?
C1Q2 C1Q1 C1Q6 120.0 . . ?
C1Q2 C1Q1 C9Q 120.6(5) . . ?
C1Q6 C1Q1 C9Q 119.3(5) . . ?
C1Q1 C1Q2 C1Q3 120.0 . . ?
C1Q2 C1Q3 C1Q4 120.0 . . ?
C1Q5 C1Q4 C1Q3 120.0 . . ?
C1Q4 C1Q5 C1Q6 120.0 . . ?
C1Q5 C1Q6 C1Q1 120.0 . . ?
C2Q2 C2Q1 C2Q6 120.0 . . ?
C2Q2 C2Q1 P1 121.1(3) . . ?
C2Q6 C2Q1 P1 118.9(3) . . ?
C2Q3 C2Q2 C2Q1 120.0 . . ?
C2Q2 C2Q3 C2Q4 120.0 . . ?
C2Q5 C2Q4 C2Q3 120.0 . . ?
C2Q6 C2Q5 C2Q4 120.0 . . ?
C2Q5 C2Q6 C2Q1 120.0 . . ?
C3Q2 C3Q1 C3Q6 120.0 . . ?
C3Q2 C3Q1 P1 118.4(3) . . ?
C3Q6 C3Q1 P1 121.6(3) . . ?
C3Q3 C3Q2 C3Q1 120.0 . . ?
C3Q2 C3Q3 C3Q4 120.0 . . ?
C3Q3 C3Q4 C3Q5 120.0 . . ?
C3Q6 C3Q5 C3Q4 120.0 . . ?
C3Q5 C3Q6 C3Q1 120.0 . . ?
C4Q2 C4Q1 C4Q6 120.0 . . ?
C4Q2 C4Q1 P2 120.5(3) . . ?
C4Q6 C4Q1 P2 119.5(3) . . ?
C4Q3 C4Q2 C4Q1 120.0 . . ?
C4Q4 C4Q3 C4Q2 120.0 . . ?
C4Q3 C4Q4 C4Q5 120.0 . . ?
C4Q6 C4Q5 C4Q4 120.0 . . ?
C4Q5 C4Q6 C4Q1 120.0 . . ?
C5Q2 C5Q1 C5Q6 120.0 . . ?
C5Q2 C5Q1 P2 120.2(3) . . ?
C5Q6 C5Q1 P2 119.8(3) . . ?
C5Q1 C5Q2 C5Q3 120.0 . . ?
C5Q2 C5Q3 C5Q4 120.0 . . ?
C5Q5 C5Q4 C5Q3 120.0 . . ?
C5Q4 C5Q5 C5Q6 120.0 . . ?
C5Q5 C5Q6 C5Q1 120.0 . . ?
C6R C1R C2R 123.2(6) 2 . ?
C6R C1R O1R 117.8(6) 2 . ?
C2R C1R O1R 118.8(6) . . ?
C1R C2R C3R 115.6(6) . 2 ?
C1R C2R C7Q 120.7(6) . . ?
C3R C2R C7Q 123.7(6) 2 . ?
C4R C3R C2R 123.7(6) . 2 ?
C5R C4R C3R 116.9(6) . . ?
C5R C4R C7R 120.0(5) . . ?
C3R C4R C7R 123.1(6) . . ?
C6R C5R C4R 122.1(6) . . ?
C6R C5R O4R 122.7(6) . . ?
C4R C5R O4R 115.0(5) . . ?
C5R C6R C1R 118.5(6) . 2 ?
C4R C7R C8R 114.1(5) . . ?
C4R C7R C2Q 109.5(5) . . ?
C8R C7R C2Q 112.4(5) . . ?
C7R C8R C9R 112.6(5) . . ?
C1R1 C9R C8R 115.1(5) . . ?
C1R2 C1R1 C1R6 120.0 . . ?
C1R2 C1R1 C9R 119.7(4) . . ?
C1R6 C1R1 C9R 120.2(4) . . ?
C1R1 C1R2 C1R3 120.0 . . ?
C1R4 C1R3 C1R2 120.0 . . ?
C1R3 C1R4 C1R5 120.0 . . ?
C1R6 C1R5 C1R4 120.0 . . ?
C1R5 C1R6 C1R1 120.0 . . ?
O2R C10R O3R 127.2(7) . . ?
O2R C10R O1R 126.5(7) . . ?
O3R C10R O1R 106.2(7) . . ?
O3R C11R C12R 105.6(9) . . ?
C13R C12R C11R 175.2(12) . . ?
O5R C14R O6R 126.3(5) . . ?
O5R C14R O4R 127.1(5) . . ?
O6R C14R O4R 106.5(5) . . ?
O6R C15R C16R 108.6(5) . . ?
C17R C16R C15R 177.6(12) . . ?
C101 O100 C101 109(2) . 2 ?
O100 C101 C102 111.7(16) . . ?
C102 C102 C101 103.6(9) 2 . ?
C201 O200 C204 108.8(12) . . ?
O200 C201 C202 111.1(13) . . ?
C201 C202 C203 103.7(11) . . ?
C204 C203 C202 104.6(11) . . ?
C203 C204 O200 107.3(12) . . ?
C301 O300 C304 107.9(18) . . ?
O300 C301 C302 110.2(14) . . ?
C303 C302 C301 102.6(13) . . ?
C302 C303 C304 101.9(15) . . ?
O300 C304 C303 105.7(16) . . ?
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 P1 2.2512(16) . ?
Au1 I1 2.5633(5) . ?
Au1 Au2 3.1620(4) . ?
Au2 P2 2.2448(17) . ?
Au2 I2 2.5777(6) . ?
P1 O1Q 1.633(4) . ?
P1 C3Q1 1.790(4) . ?
P1 C2Q1 1.795(4) . ?
P2 O2Q 1.619(4) . ?
P2 C5Q1 1.780(4) . ?
P2 C4Q1 1.798(3) . ?
O1Q C1Q 1.411(6) . ?
O2Q C5Q 1.392(6) . ?
O1R C10R 1.334(9) . ?
O1R C1R 1.413(7) . ?
O2R C10R 1.177(10) . ?
O3R C10R 1.325(10) . ?
O3R C11R 1.428(10) . ?
O4R C14R 1.332(7) . ?
O4R C5R 1.396(7) . ?
O5R C14R 1.189(7) . ?
O6R C14R 1.329(7) . ?
O6R C15R 1.448(7) . ?
C1Q C2Q 1.372(8) . ?
C1Q C6Q 1.386(8) . ?
C2Q C3Q 1.399(8) . ?
C2Q C7R 1.532(7) . ?
C3Q C4Q 1.391(8) . ?
C4Q C5Q 1.392(8) . ?
C4Q C7Q 1.536(7) . ?
C5Q C6Q 1.378(8) . ?
C7Q C2R 1.505(8) . ?
C7Q C8Q 1.534(10) . ?
C8Q C9Q 1.524(8) . ?
C9Q C1Q1 1.524(9) . ?
C1Q1 C1Q2 1.3900 . ?
C1Q1 C1Q6 1.3900 . ?
C1Q2 C1Q3 1.3900 . ?
C1Q3 C1Q4 1.3900 . ?
C1Q4 C1Q5 1.3900 . ?
C1Q5 C1Q6 1.3900 . ?
C2Q1 C2Q2 1.3900 . ?
C2Q1 C2Q6 1.3900 . ?
C2Q2 C2Q3 1.3900 . ?
C2Q3 C2Q4 1.3900 . ?
C2Q4 C2Q5 1.3900 . ?
C2Q5 C2Q6 1.3900 . ?
C3Q1 C3Q2 1.3900 . ?
C3Q1 C3Q6 1.3900 . ?
C3Q2 C3Q3 1.3900 . ?
C3Q3 C3Q4 1.3900 . ?
C3Q4 C3Q5 1.3900 . ?
C3Q5 C3Q6 1.3900 . ?
C4Q1 C4Q2 1.3900 . ?
C4Q1 C4Q6 1.3900 . ?
C4Q2 C4Q3 1.3900 . ?
C4Q3 C4Q4 1.3900 . ?
C4Q4 C4Q5 1.3900 . ?
C4Q5 C4Q6 1.3900 . ?
C5Q1 C5Q2 1.3900 . ?
C5Q1 C5Q6 1.3900 . ?
C5Q2 C5Q3 1.3900 . ?
C5Q3 C5Q4 1.3900 . ?
C5Q4 C5Q5 1.3900 . ?
C5Q5 C5Q6 1.3900 . ?
C1R C6R 1.381(9) 2 ?
C1R C2R 1.392(9) . ?
C2R C3R 1.397(8) 2 ?
C3R C4R 1.395(8) . ?
C3R C2R 1.397(8) 2 ?
C4R C5R 1.390(9) . ?
C4R C7R 1.514(8) . ?
C5R C6R 1.377(9) . ?
C6R C1R 1.381(9) 2 ?
C7R C8R 1.524(9) . ?
C8R C9R 1.534(9) . ?
C9R C1R1 1.514(8) . ?
C1R1 C1R2 1.3900 . ?
C1R1 C1R6 1.3900 . ?
C1R2 C1R3 1.3900 . ?
C1R3 C1R4 1.3900 . ?
C1R4 C1R5 1.3900 . ?
C1R5 C1R6 1.3900 . ?
C11R C12R 1.523(17) . ?
C12R C13R 1.215(15) . ?
C15R C16R 1.475(12) . ?
C16R C17R 1.169(15) . ?
O100 C101 1.300(18) . ?
O100 C101 1.300(18) 2 ?
C101 C102 1.45(2) . ?
C102 C102 1.44(3) 2 ?
O200 C201 1.270(16) . ?
O200 C204 1.437(16) . ?
C201 C202 1.455(16) . ?
C202 C203 1.468(16) . ?
C203 C204 1.391(16) . ?
O300 C301 1.327(18) . ?
O300 C304 1.365(19) . ?
C301 C302 1.466(17) . ?
C302 C303 1.454(18) . ?
C303 C304 1.472(19) . ?
