#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314361.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_4314361
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            'C146 H136 Au4 Br4 O16.5 P4 S4'
_chemical_formula_weight         3514.17
_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                 114.7290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.2913(3)
_cell_length_b                   17.43990(10)
_cell_length_c                   24.9380(2)
_cell_measurement_temperature    200(2)
_cell_volume                     15521.4(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.064
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            119810
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    4.950
_exptl_absorpt_correction_T_max  0.5655
_exptl_absorpt_correction_T_min  0.2142
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6896
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.939
_refine_diff_density_min         -2.179
_refine_diff_density_rms         0.195
_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     763
_refine_ls_number_reflns         17808
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1092P)²+77.9038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                13242
_reflns_number_total             17808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034430csi20030423_013503_10.cif
_cod_data_source_block           10b
_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_cell_volume        15521.35(19)
_cod_original_formula_sum        'C146 H136 Au4 Br4 O16.50 P4 S4'
_cod_database_code               4314361
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 0.267980(7) 0.267364(17) 0.159479(11) 0.03855(9) Uani 1 1 d . . .
Au2 Au 0.341803(8) 0.146058(16) 0.294653(12) 0.03939(9) Uani 1 1 d . . .
P1 P 0.29156(5) 0.35770(10) 0.12232(7) 0.0314(3) Uani 1 1 d . . .
P2 P 0.35844(5) 0.24891(10) 0.35229(7) 0.0291(3) Uani 1 1 d . . .
Br1 Br 0.23996(3) 0.17760(7) 0.19962(5) 0.0745(3) Uani 1 1 d . . .
Br2 Br 0.32834(3) 0.02875(6) 0.24014(5) 0.0821(3) Uani 1 1 d . . .
O1A O 0.33498(12) 0.3505(3) 0.13273(18) 0.0330(10) Uani 1 1 d . . .
O2A O 0.38844(12) 0.3052(3) 0.34315(17) 0.0300(9) Uani 1 1 d . . .
O1B O 0.41975(12) 0.5002(3) 0.11945(19) 0.0331(9) Uani 1 1 d . . .
O2B O 0.39394(18) 0.4742(3) 0.0224(2) 0.0566(15) Uani 1 1 d . . .
O1D O 0.45765(12) 0.4448(2) 0.36620(19) 0.0336(10) Uani 1 1 d . . .
O2D O 0.43806(17) 0.5074(4) 0.2791(2) 0.0645(18) Uani 1 1 d . . .
C1A C 0.36524(18) 0.3340(3) 0.1867(2) 0.0279(12) Uani 1 1 d . . .
C2A C 0.40031(16) 0.3287(3) 0.1851(2) 0.0248(11) Uani 1 1 d . . .
C3A C 0.43055(17) 0.3137(3) 0.2379(2) 0.0266(12) Uani 1 1 d . . .
H3AA H 0.4547 0.3101 0.2378 0.032 Uiso 1 1 calc R . .
C4A C 0.42765(17) 0.3034(3) 0.2914(2) 0.0254(11) Uani 1 1 d . . .
C5A C 0.39275(17) 0.3107(3) 0.2902(2) 0.0268(12) Uani 1 1 d . . .
C6A C 0.36089(17) 0.3260(4) 0.2385(2) 0.0302(13) Uani 1 1 d . . .
H6AA H 0.3369 0.3307 0.2390 0.036 Uiso 1 1 calc R . .
C7A C 0.40322(17) 0.3399(4) 0.1264(2) 0.0270(12) Uani 1 1 d . . .
H7AA H 0.3849 0.3811 0.1047 0.032 Uiso 1 1 calc R . .
C8A C 0.39082(18) 0.2676(4) 0.0878(3) 0.0314(13) Uani 1 1 d . . .
H8AA H 0.3663 0.2504 0.0859 0.038 Uiso 1 1 calc R . .
H8AB H 0.4092 0.2262 0.1064 0.038 Uiso 1 1 calc R . .
C9A C 0.3873(2) 0.2811(4) 0.0248(3) 0.0411(16) Uani 1 1 d . . .
H9AA H 0.3683 0.3216 0.0062 0.049 Uiso 1 1 calc R . .
H9AB H 0.4115 0.3005 0.0272 0.049 Uiso 1 1 calc R . .
C1A1 C 0.37641(16) 0.2115(3) -0.0144(2) 0.0434(17) Uani 1 1 d G . .
C1A2 C 0.34343(15) 0.2117(4) -0.0658(3) 0.065(2) Uani 1 1 d G . .
H1AA H 0.3275 0.2553 -0.0756 0.078 Uiso 1 1 calc R . .
C1A3 C 0.33382(19) 0.1482(5) -0.1029(3) 0.099(4) Uani 1 1 d G . .
H1AB H 0.3113 0.1484 -0.1380 0.118 Uiso 1 1 calc R . .
C1A4 C 0.3572(3) 0.0845(4) -0.0886(3) 0.127(7) Uani 1 1 d G . .
H1AC H 0.3506 0.0410 -0.1139 0.152 Uiso 1 1 calc R . .
C1A5 C 0.3902(3) 0.0842(4) -0.0372(4) 0.138(7) Uani 1 1 d G . .
H1AD H 0.4061 0.0406 -0.0274 0.165 Uiso 1 1 calc R . .
C1A6 C 0.39977(19) 0.1477(4) -0.0001(3) 0.086(4) Uani 1 1 d G . .
H1AE H 0.4223 0.1476 0.0350 0.104 Uiso 1 1 calc R . .
C2A1 C 0.27026(12) 0.3649(3) 0.04342(14) 0.0350(14) Uani 1 1 d G . .
C2A2 C 0.23283(12) 0.3440(3) 0.0139(2) 0.052(2) Uani 1 1 d G . .
H2AA H 0.2200 0.3225 0.0352 0.062 Uiso 1 1 calc R . .
C2A3 C 0.21421(11) 0.3546(4) -0.0468(2) 0.065(3) Uani 1 1 d G . .
H2AB H 0.1886 0.3403 -0.0669 0.078 Uiso 1 1 calc R . .
C2A4 C 0.23303(15) 0.3861(4) -0.07791(14) 0.064(2) Uani 1 1 d G . .
H2AC H 0.2203 0.3933 -0.1194 0.076 Uiso 1 1 calc R . .
C2A5 C 0.27047(15) 0.4070(4) -0.04839(19) 0.066(3) Uani 1 1 d G . .
H2AD H 0.2833 0.4285 -0.0697 0.079 Uiso 1 1 calc R . .
C2A6 C 0.28908(11) 0.3964(3) 0.01227(19) 0.054(2) Uani 1 1 d G . .
H2AE H 0.3147 0.4107 0.0324 0.065 Uiso 1 1 calc R . .
C3A1 C 0.28756(14) 0.4515(2) 0.1497(2) 0.0376(15) Uani 1 1 d G . .
C3A2 C 0.26232(14) 0.4625(3) 0.1748(2) 0.0510(19) Uani 1 1 d G . .
H3AB H 0.2490 0.4201 0.1804 0.061 Uiso 1 1 calc R . .
C3A3 C 0.25655(15) 0.5356(3) 0.1916(2) 0.061(2) Uani 1 1 d G . .
H3AC H 0.2393 0.5431 0.2088 0.073 Uiso 1 1 calc R . .
C3A4 C 0.27602(19) 0.5977(2) 0.1834(3) 0.062(2) Uani 1 1 d G . .
H3AD H 0.2721 0.6477 0.1949 0.074 Uiso 1 1 calc R . .
C3A5 C 0.30127(19) 0.5867(2) 0.1583(3) 0.074(3) Uani 1 1 d G . .
H3AE H 0.3146 0.6291 0.1526 0.088 Uiso 1 1 calc R . .
C3A6 C 0.30703(15) 0.5136(3) 0.1414(3) 0.060(2) Uani 1 1 d G . .
H3AF H 0.3243 0.5061 0.1243 0.072 Uiso 1 1 calc R . .
C4A1 C 0.31998(11) 0.3102(2) 0.3464(2) 0.0315(13) Uani 1 1 d G . .
C4A2 C 0.31855(12) 0.3881(2) 0.3339(2) 0.0410(16) Uani 1 1 d G . .
H4AA H 0.3383 0.4116 0.3275 0.049 Uiso 1 1 calc R . .
C4A3 C 0.28815(15) 0.4316(2) 0.3308(2) 0.0502(19) Uani 1 1 d G . .
H4AB H 0.2872 0.4849 0.3223 0.060 Uiso 1 1 calc R . .
C4A4 C 0.25918(12) 0.3973(3) 0.3402(3) 0.062(2) Uani 1 1 d G . .
H4AC H 0.2384 0.4270 0.3381 0.074 Uiso 1 1 calc R . .
C4A5 C 0.26061(12) 0.3194(3) 0.3527(3) 0.069(3) Uani 1 1 d G . .
H4AD H 0.2408 0.2959 0.3591 0.083 Uiso 1 1 calc R . .
C4A6 C 0.29101(14) 0.2758(2) 0.3558(2) 0.0513(19) Uani 1 1 d G . .
H4AE H 0.2920 0.2225 0.3643 0.062 Uiso 1 1 calc R . .
C5A1 C 0.38334(14) 0.2289(2) 0.42973(14) 0.0331(14) Uani 1 1 d G . .
C5A2 C 0.40188(16) 0.2874(2) 0.46895(19) 0.0477(18) Uani 1 1 d G . .
H5AA H 0.4013 0.3382 0.4549 0.057 Uiso 1 1 calc R . .
C5A3 C 0.42133(16) 0.2715(3) 0.52876(17) 0.060(2) Uani 1 1 d G . .
H5AB H 0.4340 0.3115 0.5556 0.072 Uiso 1 1 calc R . .
C5A4 C 0.42224(19) 0.1971(3) 0.54936(15) 0.069(3) Uani 1 1 d G . .
H5AC H 0.4355 0.1863 0.5902 0.083 Uiso 1 1 calc R . .
C5A5 C 0.4037(2) 0.1387(3) 0.5101(2) 0.084(4) Uani 1 1 d G . .
H5AD H 0.4043 0.0878 0.5242 0.101 Uiso 1 1 calc R . .
C5A6 C 0.38424(17) 0.1545(2) 0.4503(2) 0.057(2) Uani 1 1 d G . .
H5AE H 0.3716 0.1146 0.4235 0.069 Uiso 1 1 calc R . .
C1B C 0.44793(17) 0.4453(4) 0.1275(2) 0.0285(12) Uani 1 1 d . . .
C2B C 0.44122(16) 0.3677(3) 0.1332(2) 0.0246(11) Uani 1 1 d . . .
C10B C 0.3946(2) 0.5133(4) 0.0628(3) 0.0389(15) Uani 1 1 d . A .
C11B C 0.3696(2) 0.5767(4) 0.0568(3) 0.0469(17) Uiso 1 1 d D . .
C12B C 0.3683(5) 0.6243(8) 0.0988(6) 0.040(4) Uiso 0.50 1 d PD A 1
H12A H 0.3808 0.6151 0.1400 0.048 Uiso 0.50 1 calc PR A 1
C13B C 0.3454(8) 0.6913(11) 0.0725(9) 0.081(9) Uiso 0.50 1 d PD A 1
H13A H 0.3456 0.7372 0.0931 0.097 Uiso 0.50 1 calc PR A 1
C14B C 0.3237(6) 0.6788(11) 0.0145(8) 0.075(9) Uiso 0.50 1 d PD A 1
H14A H 0.3053 0.7140 -0.0101 0.090 Uiso 0.50 1 calc PR A 1
S1B S 0.33309(15) 0.5910(3) -0.0106(2) 0.0577(13) Uiso 0.50 1 d PD A 1
C12B C 0.3412(4) 0.6099(7) 0.0027(5) 0.026(3) Uiso 0.50 1 d PD A 2
H12A H 0.3387 0.5986 -0.0360 0.031 Uiso 0.50 1 calc PR A 2
C13B C 0.3181(6) 0.6608(14) 0.0159(8) 0.074(8) Uiso 0.50 1 d PD A 2
H13A H 0.2936 0.6757 -0.0110 0.089 Uiso 0.50 1 calc PR A 2
C14B C 0.3356(6) 0.6859(13) 0.0729(8) 0.086(10) Uiso 0.50 1 d PD A 2
H14A H 0.3260 0.7261 0.0882 0.103 Uiso 0.50 1 calc PR A 2
S1B S 0.37671(19) 0.6379(3) 0.1146(3) 0.0685(16) Uiso 0.50 1 d PD A 2
C1D C 0.49047(17) 0.4204(3) 0.3617(3) 0.0281(12) Uani 1 1 d . . .
C2D C 0.49438(16) 0.3426(3) 0.3546(2) 0.0242(11) Uani 1 1 d . . .
C3D C 0.52873(16) 0.3185(3) 0.3567(2) 0.0248(11) Uani 1 1 d . . .
H3DA H 0.5318 0.2656 0.3509 0.030 Uiso 1 1 calc R . .
C6D C 0.51906(19) 0.4728(4) 0.3703(3) 0.0332(13) Uani 1 1 d . . .
H6DA H 0.5156 0.5260 0.3746 0.040 Uiso 1 1 calc R . .
C7D C 0.46241(16) 0.2882(3) 0.3484(2) 0.0249(11) Uani 1 1 d . . .
H7DA H 0.4554 0.3006 0.3816 0.030 Uiso 1 1 calc R . .
C8D C 0.47437(19) 0.2038(4) 0.3559(3) 0.0327(13) Uani 1 1 d . C .
H8DA H 0.4773 0.1868 0.3202 0.039 Uiso 1 1 calc R . .
H8DB H 0.4991 0.1993 0.3899 0.039 Uiso 1 1 calc R . .
C9D C 0.4474(2) 0.1516(4) 0.3657(4) 0.052(2) Uani 1 1 d . . .
H9DA H 0.4225 0.1562 0.3319 0.063 Uiso 1 1 calc R B 1
H9DB H 0.4446 0.1680 0.4017 0.063 Uiso 1 1 calc R B 1
C1D1 C 0.4595(3) 0.0682(5) 0.3725(6) 0.037(3) Uiso 0.50 1 d PG C 1
C1D2 C 0.4340(3) 0.0141(7) 0.3743(6) 0.062(5) Uiso 0.50 1 d PG C 1
H1DA H 0.4093 0.0292 0.3674 0.074 Uiso 0.50 1 calc PR C 1
C1D3 C 0.4448(4) -0.0623(6) 0.3862(7) 0.078(6) Uiso 0.50 1 d PG C 1
H1DB H 0.4274 -0.0993 0.3875 0.094 Uiso 0.50 1 calc PR C 1
C1D4 C 0.4809(4) -0.0844(6) 0.3963(7) 0.086(7) Uiso 0.50 1 d PG C 1
H1DC H 0.4883 -0.1365 0.4044 0.103 Uiso 0.50 1 calc PR C 1
C1D5 C 0.5064(3) -0.0302(8) 0.3945(7) 0.094(7) Uiso 0.50 1 d PG C 1
H1DD H 0.5311 -0.0453 0.4013 0.113 Uiso 0.50 1 calc PR C 1
C1D6 C 0.4956(3) 0.0461(7) 0.3825(7) 0.087(7) Uiso 0.50 1 d PG C 1
H1DE H 0.5130 0.0831 0.3813 0.104 Uiso 0.50 1 calc PR C 1
C1D1 C 0.4629(4) 0.0718(6) 0.3919(6) 0.041(4) Uiso 0.50 1 d PG C 2
C1D2 C 0.4462(4) 0.0090(8) 0.3563(5) 0.087(7) Uiso 0.50 1 d PG C 2
H1DF H 0.4250 0.0160 0.3199 0.104 Uiso 0.50 1 calc PR C 2
C1D3 C 0.4606(5) -0.0641(7) 0.3740(7) 0.112(9) Uiso 0.50 1 d PG C 2
H1DG H 0.4492 -0.1071 0.3497 0.135 Uiso 0.50 1 calc PR C 2
C1D4 C 0.4917(5) -0.0744(6) 0.4274(7) 0.085(7) Uiso 0.50 1 d PG C 2
H1DI H 0.5015 -0.1244 0.4395 0.103 Uiso 0.50 1 calc PR C 2
C1D5 C 0.5084(4) -0.0116(8) 0.4630(6) 0.089(7) Uiso 0.50 1 d PG C 2
H1DJ H 0.5296 -0.0186 0.4994 0.106 Uiso 0.50 1 calc PR C 2
C1D6 C 0.4940(4) 0.0615(7) 0.4453(6) 0.079(6) Uiso 0.50 1 d PG C 2
H1DJ H 0.5054 0.1045 0.4696 0.095 Uiso 0.50 1 calc PR C 2
C10D C 0.4343(2) 0.4930(5) 0.3228(3) 0.0428(16) Uani 1 1 d . . .
C11D C 0.4052(2) 0.5226(4) 0.3399(3) 0.0403(16) Uani 1 1 d . . .
C12D C 0.3757(2) 0.5690(6) 0.3024(4) 0.062(2) Uani 1 1 d . . .
H12C H 0.3706 0.5824 0.2629 0.074 Uiso 1 1 calc R . .
C13D C 0.3542(3) 0.5930(6) 0.3347(4) 0.063(2) Uani 1 1 d . . .
H13B H 0.3332 0.6262 0.3183 0.076 Uiso 1 1 calc R . .
C14D C 0.3665(2) 0.5644(5) 0.3898(4) 0.0472(18) Uani 1 1 d . . .
H14C H 0.3548 0.5739 0.4156 0.057 Uiso 1 1 calc R . .
S1D S 0.40556(5) 0.50909(11) 0.40778(8) 0.0446(4) Uani 1 1 d . . .
O100 O 0.4943(2) 0.6279(4) 0.4171(3) 0.078(2) Uani 1 1 d D . .
C101 C 0.4984(3) 0.6175(6) 0.4768(4) 0.077(3) Uani 1 1 d D . .
H10A H 0.4860 0.5696 0.4804 0.092 Uiso 1 1 calc R . .
H10B H 0.5252 0.6151 0.5046 0.092 Uiso 1 1 calc R . .
C102 C 0.4807(4) 0.6833(9) 0.4888(4) 0.115(5) Uani 1 1 d D . .
H10C H 0.4996 0.7233 0.5092 0.137 Uiso 1 1 calc R . .
H10D H 0.4681 0.6689 0.5143 0.137 Uiso 1 1 calc R . .
C103 C 0.4536(3) 0.7118(6) 0.4326(4) 0.068(3) Uani 1 1 d D . .
H10E H 0.4506 0.7681 0.4336 0.082 Uiso 1 1 calc R . .
H10F H 0.4289 0.6869 0.4212 0.082 Uiso 1 1 calc R . .
C104 C 0.4704(3) 0.6906(5) 0.3929(4) 0.070(3) Uani 1 1 d D . .
H10G H 0.4506 0.6767 0.3538 0.085 Uiso 1 1 calc R . .
H10H H 0.4848 0.7344 0.3876 0.085 Uiso 1 1 calc R . .
O200 O 0.1614(5) 0.2917(11) 0.2526(7) 0.125(8) Uani 0.50 1 d PDU . .
C201 C 0.1569(6) 0.2735(14) 0.3036(8) 0.081(7) Uani 0.50 1 d PDU . .
H20A H 0.1732 0.3063 0.3368 0.097 Uiso 0.50 1 calc PR . .
H20R H 0.1636 0.2192 0.3145 0.097 Uiso 0.50 1 calc PR . .
C202 C 0.1192(7) 0.286(2) 0.2913(11) 0.154(16) Uani 0.50 1 d PDU . .
H20B H 0.1081 0.2382 0.2980 0.185 Uiso 0.50 1 calc PR . .
H20S H 0.1174 0.3257 0.3186 0.185 Uiso 0.50 1 calc PR . .
C203 C 0.0992(6) 0.310(2) 0.2336(9) 0.106(9) Uani 0.50 1 d PDU . .
H20C H 0.0910 0.3641 0.2324 0.127 Uiso 0.50 1 calc PR . .
H20T H 0.0769 0.2775 0.2132 0.127 Uiso 0.50 1 calc PR . .
C204 C 0.1245(5) 0.3031(14) 0.2071(9) 0.079(6) Uani 0.50 1 d PDU . .
H20D H 0.1240 0.3502 0.1844 0.095 Uiso 0.50 1 calc PR . .
H20E H 0.1174 0.2591 0.1795 0.095 Uiso 0.50 1 calc PR . .
O300 O 0.2213(4) 0.6560(9) -0.0374(7) 0.080(4) Uani 0.50 1 d PDU . .
C301 C 0.1976(8) 0.5963(12) -0.0693(11) 0.112(11) Uani 0.50 1 d PDU . .
H30A H 0.2124 0.5558 -0.0775 0.135 Uiso 0.50 1 calc PR . .
H30R H 0.1788 0.6160 -0.1074 0.135 Uiso 0.50 1 calc PR . .
C302 C 0.1792(7) 0.5655(15) -0.0360(11) 0.110(10) Uani 0.50 1 d PDU . .
H30B H 0.1534 0.5859 -0.0496 0.132 Uiso 0.50 1 calc PR . .
H30C H 0.1781 0.5088 -0.0384 0.132 Uiso 0.50 1 calc PR . .
C303 C 0.2021(6) 0.5905(18) 0.0218(8) 0.120(12) Uani 0.50 1 d PDU . .
H30D H 0.1862 0.6118 0.0402 0.144 Uiso 0.50 1 calc PR . .
H30E H 0.2161 0.5463 0.0458 0.144 Uiso 0.50 1 calc PR . .
C304 C 0.2276(7) 0.6468(11) 0.0214(7) 0.100(10) Uani 0.50 1 d PDU . .
H30F H 0.2233 0.6957 0.0378 0.120 Uiso 0.50 1 calc PR . .
H30T H 0.2537 0.6300 0.0452 0.120 Uiso 0.50 1 calc PR . .
O500 O 0.5000 0.2253(13) 0.7500 0.154(17) Uani 0.50 2 d SPD . .
C501 C 0.4728(5) 0.2682(11) 0.7055(8) 0.076(6) Uani 0.50 1 d PD . .
H50B H 0.4475 0.2567 0.7027 0.092 Uiso 0.50 1 calc PR . .
H50C H 0.4733 0.2580 0.6667 0.092 Uiso 0.50 1 calc PR . .
C502 C 0.4832(8) 0.3444(10) 0.7235(11) 0.101(9) Uani 0.50 1 d PD . .
H50C H 0.4629 0.3702 0.7305 0.121 Uiso 0.50 1 calc PR . .
H50D H 0.4871 0.3729 0.6922 0.121 Uiso 0.50 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 Br1 176.00(6) . . ?
P2 Au2 Br2 174.55(5) . . ?
O1A P1 C2A1 99.1(2) . . ?
O1A P1 C3A1 105.2(2) . . ?
C2A1 P1 C3A1 106.1(2) . . ?
O1A P1 Au1 118.31(18) . . ?
C2A1 P1 Au1 115.08(17) . . ?
C3A1 P1 Au1 111.63(16) . . ?
O2A P2 C5A1 99.7(2) . . ?
O2A P2 C4A1 105.3(2) . . ?
C5A1 P2 C4A1 105.2(2) . . ?
O2A P2 Au2 115.64(16) . . ?
C5A1 P2 Au2 114.81(16) . . ?
C4A1 P2 Au2 114.57(17) . . ?
C1A O1A P1 125.7(4) . . ?
C5A O2A P2 123.7(4) . . ?
C10B O1B C1B 116.5(5) . . ?
C10D O1D C1D 117.1(5) . . ?
C6A C1A C2A 122.0(5) . . ?
C6A C1A O1A 122.1(6) . . ?
C2A C1A O1A 115.9(5) . . ?
C3A C2A C1A 116.8(5) . . ?
C3A C2A C7A 123.9(5) . . ?
C1A C2A C7A 119.2(5) . . ?
C2A C3A C4A 123.6(5) . . ?
C5A C4A C3A 116.7(5) . . ?
C5A C4A C7D 122.4(5) . . ?
C3A C4A C7D 120.9(5) . . ?
C4A C5A C6A 122.8(5) . . ?
C4A C5A O2A 119.2(5) . . ?
C6A C5A O2A 117.9(5) . . ?
C1A C6A C5A 118.0(6) . . ?
C2B C7A C2A 113.5(5) . . ?
C2B C7A C8A 112.0(5) . . ?
C2A C7A C8A 111.4(5) . . ?
C7A C8A C9A 112.6(5) . . ?
C1A1 C9A C8A 114.9(6) . . ?
C1A2 C1A1 C1A6 120.0 . . ?
C1A2 C1A1 C9A 119.9(5) . . ?
C1A6 C1A1 C9A 120.1(5) . . ?
C1A3 C1A2 C1A1 120.0 . . ?
C1A2 C1A3 C1A4 120.0 . . ?
C1A5 C1A4 C1A3 120.0 . . ?
C1A4 C1A5 C1A6 120.0 . . ?
C1A5 C1A6 C1A1 120.0 . . ?
C2A2 C2A1 C2A6 120.0 . . ?
C2A2 C2A1 P1 117.9(3) . . ?
C2A6 C2A1 P1 121.9(3) . . ?
C2A1 C2A2 C2A3 120.0 . . ?
C2A4 C2A3 C2A2 120.0 . . ?
C2A3 C2A4 C2A5 120.0 . . ?
C2A4 C2A5 C2A6 120.0 . . ?
C2A5 C2A6 C2A1 120.0 . . ?
C3A2 C3A1 C3A6 120.0 . . ?
C3A2 C3A1 P1 119.1(3) . . ?
C3A6 C3A1 P1 120.7(3) . . ?
C3A3 C3A2 C3A1 120.0 . . ?
C3A2 C3A3 C3A4 120.0 . . ?
C3A5 C3A4 C3A3 120.0 . . ?
C3A6 C3A5 C3A4 120.0 . . ?
C3A5 C3A6 C3A1 120.0 . . ?
C4A2 C4A1 C4A6 120.0 . . ?
C4A2 C4A1 P2 123.4(3) . . ?
C4A6 C4A1 P2 116.6(3) . . ?
C4A3 C4A2 C4A1 120.0 . . ?
C4A2 C4A3 C4A4 120.0 . . ?
C4A5 C4A4 C4A3 120.0 . . ?
C4A4 C4A5 C4A6 120.0 . . ?
C4A5 C4A6 C4A1 120.0 . . ?
C5A2 C5A1 C5A6 120.0 . . ?
C5A2 C5A1 P2 120.2(3) . . ?
C5A6 C5A1 P2 119.8(3) . . ?
C5A3 C5A2 C5A1 120.0 . . ?
C5A2 C5A3 C5A4 120.0 . . ?
C5A5 C5A4 C5A3 120.0 . . ?
C5A4 C5A5 C5A6 120.0 . . ?
C5A5 C5A6 C5A1 120.0 . . ?
C6D C1B C2B 123.6(6) 2_655 . ?
C6D C1B O1B 116.4(5) 2_655 . ?
C2B C1B O1B 120.0(5) . . ?
C3D C2B C1B 115.7(5) 2_655 . ?
C3D C2B C7A 123.0(5) 2_655 . ?
C1B C2B C7A 121.3(5) . . ?
O2B C10B O1B 121.6(7) . . ?
O2B C10B C11B 124.6(7) . . ?
O1B C10B C11B 113.7(6) . . ?
C12B C11B C10B 129.2(8) . . ?
C12B C11B C12B 102.1(9) . . ?
C10B C11B C12B 128.4(7) . . ?
C12B C11B S1B 112.6(7) . . ?
C10B C11B S1B 117.9(5) . . ?
C12B C11B S1B 15.0(5) . . ?
C12B C11B S1B 10.4(8) . . ?
C10B C11B S1B 121.5(5) . . ?
C12B C11B S1B 108.7(6) . . ?
S1B C11B S1B 120.6(5) . . ?
C11B C12B C13B 111.1(11) . . ?
C14B C13B C12B 110.3(12) . . ?
C13B C14B S1B 112.9(10) . . ?
C11B S1B C14B 89.5(6) . . ?
C13B C12B C11B 110.6(10) . . ?
C14B C13B C12B 110.7(13) . . ?
C13B C14B S1B 114.1(10) . . ?
C11B S1B C14B 90.7(6) . . ?
C2D C1D C6D 122.5(6) . . ?
C2D C1D O1D 117.4(5) . . ?
C6D C1D O1D 119.8(5) . . ?
C1D C2D C3D 116.6(6) . . ?
C1D C2D C7D 119.3(5) . . ?
C3D C2D C7D 124.0(5) . . ?
C2D C3D C2B 123.7(5) . 2_655 ?
C1B C6D C1D 118.0(6) 2_655 . ?
C4A C7D C2D 111.3(5) . . ?
C4A C7D C8D 112.9(5) . . ?
C2D C7D C8D 112.7(5) . . ?
C9D C8D C7D 113.8(5) . . ?
C8D C9D C1D1 113.0(7) . . ?
C8D C9D C1D1 115.8(8) . . ?
C1D1 C9D C1D1 16.9(6) . . ?
C1D2 C1D1 C1D6 120.0 . . ?
C1D2 C1D1 C9D 117.3(8) . . ?
C1D6 C1D1 C9D 122.4(8) . . ?
C1D1 C1D2 C1D3 120.0 . . ?
C1D2 C1D3 C1D4 120.0 . . ?
C1D5 C1D4 C1D3 120.0 . . ?
C1D4 C1D5 C1D6 120.0 . . ?
C1D5 C1D6 C1D1 120.0 . . ?
C1D2 C1D1 C1D6 120.0 . . ?
C1D2 C1D1 C9D 116.1(9) . . ?
C1D6 C1D1 C9D 123.6(9) . . ?
C1D1 C1D2 C1D3 120.0 . . ?
C1D4 C1D3 C1D2 120.0 . . ?
C1D3 C1D4 C1D5 120.0 . . ?
C1D6 C1D5 C1D4 120.0 . . ?
C1D5 C1D6 C1D1 120.0 . . ?
O2D C10D O1D 123.5(7) . . ?
O2D C10D C11D 127.1(7) . . ?
O1D C10D C11D 109.4(6) . . ?
C12D C11D C10D 122.3(7) . . ?
C12D C11D S1D 113.9(6) . . ?
C10D C11D S1D 123.7(5) . . ?
C11D C12D C13D 107.8(8) . . ?
C14D C13D C12D 114.6(7) . . ?
C13D C14D S1D 112.2(6) . . ?
C11D S1D C14D 91.5(4) . . ?
C104 O100 C101 108.0(7) . . ?
C102 C101 O100 105.0(8) . . ?
C101 C102 C103 107.3(8) . . ?
C102 C103 C104 102.3(9) . . ?
O100 C104 C103 108.6(7) . . ?
C201 O200 C204 106.5(17) . . ?
O200 C201 C202 106.9(16) . . ?
C203 C202 C201 111.4(19) . . ?
C202 C203 C204 105(2) . . ?
C203 C204 O200 108.5(18) . . ?
C304 O300 C301 107.2(16) . . ?
O300 C301 C302 109.4(17) . . ?
C303 C302 C301 102.5(19) . . ?
C304 C303 C302 111.1(17) . . ?
O300 C304 C303 105.9(15) . . ?
C501 O500 C501 115(2) 2_656 . ?
O500 C501 C502 103.3(17) . . ?
C501 C502 C502 109.1(12) . 2_656 ?
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 2.2175(17) . ?
Au1 Br1 2.3636(10) . ?
Au2 P2 2.2191(17) . ?
Au2 Br2 2.3899(10) . ?
P1 O1A 1.619(5) . ?
P1 C2A1 1.792(3) . ?
P1 C3A1 1.805(4) . ?
P2 O2A 1.621(4) . ?
P2 C5A1 1.797(4) . ?
P2 C4A1 1.806(4) . ?
O1A C1A 1.403(7) . ?
O2A C5A 1.403(7) . ?
O1B C10B 1.362(8) . ?
O1B C1B 1.413(7) . ?
O2B C10B 1.207(9) . ?
O1D C10D 1.375(8) . ?
O1D C1D 1.406(7) . ?
O2D C10D 1.188(9) . ?
C1A C6A 1.380(8) . ?
C1A C2A 1.398(8) . ?
C2A C3A 1.380(8) . ?
C2A C7A 1.528(8) . ?
C3A C4A 1.399(8) . ?
C4A C5A 1.365(8) . ?
C4A C7D 1.527(8) . ?
C5A C6A 1.397(8) . ?
C7A C2B 1.510(8) . ?
C7A C8A 1.535(9) . ?
C8A C9A 1.536(9) . ?
C9A C1A1 1.505(8) . ?
C1A1 C1A2 1.3900 . ?
C1A1 C1A6 1.3900 . ?
C1A2 C1A3 1.3900 . ?
C1A3 C1A4 1.3900 . ?
C1A4 C1A5 1.3900 . ?
C1A5 C1A6 1.3900 . ?
C2A1 C2A2 1.3900 . ?
C2A1 C2A6 1.3900 . ?
C2A2 C2A3 1.3900 . ?
C2A3 C2A4 1.3900 . ?
C2A4 C2A5 1.3900 . ?
C2A5 C2A6 1.3900 . ?
C3A1 C3A2 1.3900 . ?
C3A1 C3A6 1.3900 . ?
C3A2 C3A3 1.3900 . ?
C3A3 C3A4 1.3900 . ?
C3A4 C3A5 1.3900 . ?
C3A5 C3A6 1.3900 . ?
C4A1 C4A2 1.3900 . ?
C4A1 C4A6 1.3900 . ?
C4A2 C4A3 1.3900 . ?
C4A3 C4A4 1.3900 . ?
C4A4 C4A5 1.3900 . ?
C4A5 C4A6 1.3900 . ?
C5A1 C5A2 1.3900 . ?
C5A1 C5A6 1.3900 . ?
C5A2 C5A3 1.3900 . ?
C5A3 C5A4 1.3900 . ?
C5A4 C5A5 1.3900 . ?
C5A5 C5A6 1.3900 . ?
C1B C6D 1.362(9) 2_655 ?
C1B C2B 1.397(8) . ?
C2B C3D 1.395(8) 2_655 ?
C10B C11B 1.445(10) . ?
C11B C12B 1.352(14) . ?
C11B C12B 1.464(12) . ?
C11B S1B 1.711(8) . ?
C11B S1B 1.720(9) . ?
C12B C13B 1.454(15) . ?
C13B C14B 1.356(17) . ?
C14B S1B 1.750(15) . ?
C12B C13B 1.404(15) . ?
C13B C14B 1.365(16) . ?
C14B S1B 1.728(15) . ?
C1D C2D 1.386(8) . ?
C1D C6D 1.393(9) . ?
C2D C3D 1.394(8) . ?
C2D C7D 1.529(8) . ?
C3D C2B 1.395(8) 2_655 ?
C6D C1B 1.362(9) 2_655 ?
C7D C8D 1.533(8) . ?
C8D C9D 1.494(10) . ?
C9D C1D1 1.516(12) . ?
C9D C1D1 1.550(12) . ?
C1D1 C1D2 1.3900 . ?
C1D1 C1D6 1.3900 . ?
C1D2 C1D3 1.3900 . ?
C1D3 C1D4 1.3900 . ?
C1D4 C1D5 1.3900 . ?
C1D5 C1D6 1.3900 . ?
C1D1 C1D2 1.3900 . ?
C1D1 C1D6 1.3900 . ?
C1D2 C1D3 1.3900 . ?
C1D3 C1D4 1.3900 . ?
C1D4 C1D5 1.3900 . ?
C1D5 C1D6 1.3900 . ?
C10D C11D 1.471(10) . ?
C11D C12D 1.402(10) . ?
C11D S1D 1.702(7) . ?
C12D C13D 1.449(12) . ?
C13D C14D 1.347(12) . ?
C14D S1D 1.706(8) . ?
O100 C104 1.402(10) . ?
O100 C101 1.442(10) . ?
C101 C102 1.437(12) . ?
C102 C103 1.447(11) . ?
C103 C104 1.449(11) . ?
O200 C201 1.392(15) . ?
O200 C204 1.431(14) . ?
C201 C202 1.398(15) . ?
C202 C203 1.385(15) . ?
C203 C204 1.413(15) . ?
O300 C304 1.389(15) . ?
O300 C301 1.402(15) . ?
C301 C302 1.414(15) . ?
C302 C303 1.413(15) . ?
C303 C304 1.407(15) . ?
O500 C501 1.394(14) 2_656 ?
O500 C501 1.394(14) . ?
C501 C502 1.408(15) . ?
C502 C502 1.43(5) 2_656 ?
