#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:53:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179216 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314358.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_4314358
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            'C143 H147 Au4 Cl3 I4 O12 P4'
_chemical_formula_weight         3583.30
_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                 116.3990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.2786(2)
_cell_length_b                   16.41130(10)
_cell_length_c                   31.8044(3)
_cell_measurement_temperature    200(2)
_cell_volume                     14155.9(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.059
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            97222
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    5.163
_exptl_absorpt_correction_T_max  0.6005
_exptl_absorpt_correction_T_min  0.2204
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6960
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.972
_refine_diff_density_min         -1.714
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         16087
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1032P)²+189.9069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                11685
_reflns_number_total             16087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034430csi20030423_013503_07.cif
_cod_data_source_block           8c
_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        14155.91(18)
_cod_database_code               4314358
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 0.948823(13) 1.77031(2) 0.063532(13) 0.05592(13) Uani 1 1 d . . .
Au2 Au 0.865431(14) 1.82363(2) 0.112762(15) 0.06065(13) Uani 1 1 d . . .
I1 I 0.87929(3) 1.80950(6) -0.01589(3) 0.0785(2) Uani 1 1 d . . .
I2 I 0.90359(3) 1.95933(5) 0.10706(4) 0.0886(3) Uani 1 1 d . . .
P1 P 1.01631(8) 1.73155(14) 0.12717(8) 0.0471(5) Uani 1 1 d . . .
P2 P 0.82920(8) 1.71249(15) 0.12421(8) 0.0478(5) Uani 1 1 d . . .
O1A O 1.01639(19) 1.6389(4) 0.1459(2) 0.0451(13) Uani 1 1 d . . .
O2A O 0.86568(19) 1.6496(4) 0.16426(19) 0.0441(12) Uani 1 1 d . . .
O1B O 1.1035(2) 1.5215(4) 0.13613(18) 0.0482(14) Uani 1 1 d . . .
O2B O 1.1147(4) 1.3879(7) 0.1259(3) 0.112(4) Uani 1 1 d . . .
O3B O 0.7879(2) 1.5246(4) 0.1993(2) 0.0495(14) Uani 1 1 d . . .
O4B O 0.7568(3) 1.4167(7) 0.2197(4) 0.122(5) Uani 1 1 d . . .
C1A C 0.9778(3) 1.6024(5) 0.1521(2) 0.0381(16) Uani 1 1 d . . .
C2A C 0.9801(3) 1.5183(5) 0.1559(2) 0.0355(15) Uani 1 1 d . . .
C3A C 0.9432(3) 1.4810(5) 0.1634(2) 0.0388(16) Uani 1 1 d . . .
H3AA H 0.9444 1.4234 0.1671 0.047 Uiso 1 1 calc R . .
C4A C 0.9044(3) 1.5229(5) 0.1658(2) 0.0349(15) Uani 1 1 d . . .
C5A C 0.9036(3) 1.6064(5) 0.1602(2) 0.0380(16) Uani 1 1 d . . .
C6A C 0.9407(3) 1.6477(5) 0.1545(3) 0.0383(15) Uani 1 1 d . . .
H6AA H 0.9404 1.7054 0.1524 0.046 Uiso 1 1 calc R . .
C7A C 1.0205(3) 1.4719(5) 0.1502(2) 0.0383(16) Uani 1 1 d . . .
H7AA H 1.0218 1.4953 0.1218 0.046 Uiso 1 1 calc R . .
C8A C 1.0116(3) 1.3809(5) 0.1408(3) 0.0452(18) Uani 1 1 d . . .
H8AA H 1.0427 1.3546 0.1449 0.054 Uiso 1 1 calc R . .
H8AB H 1.0021 1.3570 0.1642 0.054 Uiso 1 1 calc R . .
C9A C 0.9715(4) 1.3621(7) 0.0917(3) 0.068(3) Uani 1 1 d . . .
H9AA H 0.9394 1.3782 0.0904 0.082 Uiso 1 1 calc R . .
H9AX H 0.9771 1.3970 0.0692 0.082 Uiso 1 1 calc R . .
C1A1 C 0.9672(3) 1.2751(4) 0.0751(3) 0.065(3) Uani 1 1 d G . .
C1A2 C 1.0053(2) 1.2374(5) 0.0693(3) 0.070(3) Uani 1 1 d G . .
H1AA H 1.0344 1.2670 0.0751 0.084 Uiso 1 1 calc R . .
C1A3 C 1.0008(3) 1.1565(5) 0.0552(3) 0.079(3) Uani 1 1 d G . .
H1AB H 1.0268 1.1307 0.0512 0.094 Uiso 1 1 calc R . .
C1A4 C 0.9582(4) 1.1132(4) 0.0467(3) 0.105(5) Uani 1 1 d G . .
H1AC H 0.9551 1.0579 0.0371 0.126 Uiso 1 1 calc R . .
C1A5 C 0.9201(3) 1.1509(5) 0.0525(4) 0.111(5) Uani 1 1 d G . .
H1AD H 0.8910 1.1213 0.0467 0.134 Uiso 1 1 calc R . .
C1A6 C 0.9246(3) 1.2318(5) 0.0667(3) 0.086(4) Uani 1 1 d G . .
H1AE H 0.8986 1.2576 0.0706 0.103 Uiso 1 1 calc R . .
C2A1 C 1.0337(2) 1.7952(4) 0.17773(19) 0.053(2) Uani 1 1 d G . .
C2A2 C 1.0476(3) 1.7646(3) 0.2226(2) 0.066(3) Uani 1 1 d G . .
H2AA H 1.0475 1.7075 0.2274 0.079 Uiso 1 1 calc R . .
C2A3 C 1.0618(3) 1.8177(5) 0.26048(17) 0.077(3) Uani 1 1 d G . .
H2AB H 1.0713 1.7968 0.2912 0.093 Uiso 1 1 calc R . .
C2A4 C 1.0619(3) 1.9012(5) 0.2534(2) 0.082(3) Uani 1 1 d G . .
H2AC H 1.0715 1.9375 0.2793 0.099 Uiso 1 1 calc R . .
C2A5 C 1.0479(3) 1.9318(3) 0.2085(3) 0.092(4) Uani 1 1 d G . .
H2AD H 1.0480 1.9889 0.2037 0.111 Uiso 1 1 calc R . .
C2A6 C 1.0338(3) 1.8787(4) 0.1707(2) 0.077(3) Uani 1 1 d G . .
H2AE H 1.0242 1.8996 0.1400 0.092 Uiso 1 1 calc R . .
C3A1 C 1.07011(19) 1.7245(4) 0.1171(2) 0.055(2) Uani 1 1 d G . .
C3A2 C 1.0654(2) 1.7275(5) 0.0716(2) 0.070(3) Uani 1 1 d G . .
H3AB H 1.0337 1.7323 0.0457 0.084 Uiso 1 1 calc R . .
C3A3 C 1.1071(3) 1.7233(5) 0.0640(3) 0.090(4) Uani 1 1 d G . .
H3AC H 1.1039 1.7253 0.0329 0.108 Uiso 1 1 calc R . .
C3A4 C 1.1535(3) 1.7163(5) 0.1018(4) 0.096(5) Uani 1 1 d G . .
H3AD H 1.1821 1.7135 0.0966 0.115 Uiso 1 1 calc R . .
C3A5 C 1.15823(19) 1.7133(5) 0.1473(3) 0.081(3) Uani 1 1 d G . .
H3AE H 1.1899 1.7085 0.1731 0.097 Uiso 1 1 calc R . .
C3A6 C 1.1165(2) 1.7175(5) 0.1549(2) 0.070(3) Uani 1 1 d G . .
H3AF H 1.1197 1.7155 0.1860 0.084 Uiso 1 1 calc R . .
C4A1 C 0.7887(2) 1.7356(5) 0.1505(2) 0.061(2) Uani 1 1 d G . .
C4A2 C 0.8090(2) 1.7526(7) 0.1983(2) 0.105(6) Uani 1 1 d G . .
H4AA H 0.8433 1.7453 0.2174 0.126 Uiso 1 1 calc R . .
C4A3 C 0.7791(3) 1.7803(9) 0.2181(2) 0.160(11) Uani 1 1 d G . .
H4AB H 0.7930 1.7919 0.2507 0.192 Uiso 1 1 calc R . .
C4A4 C 0.7289(3) 1.7911(8) 0.1902(3) 0.120(7) Uani 1 1 d G . .
H4AC H 0.7084 1.8101 0.2037 0.143 Uiso 1 1 calc R . .
C4A5 C 0.7085(2) 1.7741(6) 0.1424(3) 0.081(4) Uani 1 1 d G . .
H4AD H 0.6742 1.7815 0.1233 0.097 Uiso 1 1 calc R . .
C4A6 C 0.7384(2) 1.7464(6) 0.12259(19) 0.073(3) Uani 1 1 d G . .
H4AE H 0.7245 1.7348 0.0900 0.087 Uiso 1 1 calc R . .
C5A1 C 0.79355(19) 1.6550(4) 0.07195(16) 0.0457(19) Uani 1 1 d G . .
C5A2 C 0.7981(2) 1.6738(3) 0.0314(2) 0.059(2) Uani 1 1 d G . .
H5AA H 0.8200 1.7158 0.0320 0.071 Uiso 1 1 calc R . .
C5A3 C 0.7707(3) 1.6313(4) -0.00984(16) 0.067(3) Uani 1 1 d G . .
H5AB H 0.7738 1.6442 -0.0375 0.080 Uiso 1 1 calc R . .
C5A4 C 0.7387(2) 1.5699(4) -0.01064(17) 0.070(3) Uani 1 1 d G . .
H5AC H 0.7199 1.5409 -0.0389 0.083 Uiso 1 1 calc R . .
C5A5 C 0.7341(2) 1.5511(4) 0.0299(2) 0.066(3) Uani 1 1 d G . .
H5AD H 0.7122 1.5092 0.0293 0.079 Uiso 1 1 calc R . .
C5A6 C 0.7616(2) 1.5936(4) 0.07116(16) 0.058(2) Uani 1 1 d G . .
H5AE H 0.7584 1.5808 0.0988 0.070 Uiso 1 1 calc R . .
C1B C 1.1116(3) 1.5080(5) 0.1824(3) 0.0421(17) Uani 1 1 d . . .
C2B C 1.0714(3) 1.4878(5) 0.1911(2) 0.0407(17) Uani 1 1 d . . .
C3B C 1.0805(3) 1.4811(5) 0.2376(2) 0.0382(16) Uani 1 1 d . . .
H3BA H 1.0537 1.4680 0.2444 0.046 Uiso 1 1 calc R . .
C4B C 0.8732(3) 1.4927(5) 0.2251(2) 0.0400(16) Uani 1 1 d . . .
C5B C 0.8350(3) 1.5100(6) 0.2363(3) 0.0451(18) Uani 1 1 d . . .
C6B C 1.1574(3) 1.5191(6) 0.2180(3) 0.052(2) Uani 1 1 d . . .
H6BA H 1.1841 1.5330 0.2113 0.063 Uiso 1 1 calc R . .
C7B C 0.8636(3) 1.4833(5) 0.1740(2) 0.0405(17) Uani 1 1 d . . .
H7BA H 0.8327 1.5143 0.1546 0.049 Uiso 1 1 calc R . .
C8B C 0.8528(4) 1.3935(6) 0.1593(3) 0.052(2) Uani 1 1 d . . .
H8BA H 0.8289 1.3717 0.1699 0.062 Uiso 1 1 calc R . .
H8BB H 0.8836 1.3614 0.1747 0.062 Uiso 1 1 calc R . .
C9B C 0.8315(4) 1.3841(7) 0.1054(3) 0.068(3) Uani 1 1 d . . .
H9BA H 0.8586 1.3879 0.0962 0.081 Uiso 1 1 calc R . .
H9BB H 0.8081 1.4291 0.0900 0.081 Uiso 1 1 calc R . .
C1B1 C 0.8044(3) 1.3014(4) 0.0884(3) 0.076(3) Uani 1 1 d G . .
C1B2 C 0.7547(3) 1.3011(5) 0.0570(3) 0.083(3) Uani 1 1 d G . .
H1BA H 0.7373 1.3511 0.0469 0.099 Uiso 1 1 calc R . .
C1B3 C 0.7303(3) 1.2276(7) 0.0402(3) 0.112(6) Uani 1 1 d G . .
H1BB H 0.6963 1.2274 0.0188 0.134 Uiso 1 1 calc R . .
C1B4 C 0.7557(4) 1.1545(5) 0.0549(4) 0.108(5) Uani 1 1 d G . .
H1BC H 0.7391 1.1042 0.0435 0.130 Uiso 1 1 calc R . .
C1B5 C 0.8055(4) 1.1548(4) 0.0864(4) 0.120(6) Uani 1 1 d G . .
H1BD H 0.8229 1.1048 0.0964 0.143 Uiso 1 1 calc R . .
C1B6 C 0.8299(3) 1.2283(5) 0.1031(3) 0.087(4) Uani 1 1 d G . .
H1BE H 0.8639 1.2285 0.1246 0.104 Uiso 1 1 calc R . .
C10B C 1.1089(6) 1.4595(9) 0.1114(4) 0.092(5) Uani 1 1 d . . .
C11B C 1.0971(5) 1.4838(9) 0.0618(4) 0.088(5) Uani 1 1 d . . .
H11A H 1.0786 1.5365 0.0543 0.106 Uiso 1 1 calc R . .
C12B C 1.0658(5) 1.4205(9) 0.0286(4) 0.080(4) Uani 1 1 d . . .
H12A H 1.0349 1.4143 0.0319 0.096 Uiso 1 1 calc R . .
H12B H 1.0833 1.3676 0.0364 0.096 Uiso 1 1 calc R . .
C13B C 1.0536(4) 1.4436(8) -0.0213(4) 0.074(3) Uani 1 1 d . . .
H13A H 1.0344 1.4950 -0.0297 0.089 Uiso 1 1 calc R . .
H13B H 1.0331 1.4005 -0.0429 0.089 Uiso 1 1 calc R . .
C14B C 1.1006(4) 1.4547(7) -0.0268(3) 0.059(2) Uani 1 1 d . . .
H14A H 1.1183 1.4020 -0.0207 0.071 Uiso 1 1 calc R . .
H14B H 1.0920 1.4709 -0.0595 0.071 Uiso 1 1 calc R . .
C15B C 1.1342(4) 1.5182(8) 0.0063(3) 0.065(3) Uani 1 1 d . . .
H15A H 1.1181 1.5723 -0.0018 0.079 Uiso 1 1 calc R . .
H15B H 1.1652 1.5210 0.0032 0.079 Uiso 1 1 calc R . .
C16B C 1.1455(5) 1.4956(8) 0.0574(3) 0.080(4) Uani 1 1 d . . .
H16A H 1.1650 1.4447 0.0666 0.096 Uiso 1 1 calc R . .
H16B H 1.1652 1.5394 0.0789 0.096 Uiso 1 1 calc R . .
C17B C 0.7508(3) 1.4728(7) 0.1940(4) 0.063(3) Uani 1 1 d . . .
C18B C 0.7028(3) 1.4981(7) 0.1537(3) 0.060(2) Uani 1 1 d . . .
H18A H 0.7070 1.5527 0.1421 0.072 Uiso 1 1 calc R . .
C19B C 0.6917(4) 1.4352(8) 0.1152(4) 0.072(3) Uani 1 1 d . . .
H19A H 0.6909 1.3801 0.1275 0.087 Uiso 1 1 calc R . .
H19B H 0.7180 1.4362 0.1048 0.087 Uiso 1 1 calc R . .
C20B C 0.6416(4) 1.4538(8) 0.0732(4) 0.082(3) Uani 1 1 d . . .
H20A H 0.6441 1.5054 0.0583 0.098 Uiso 1 1 calc R . .
H20B H 0.6335 1.4098 0.0496 0.098 Uiso 1 1 calc R . .
C21B C 0.6017(4) 1.4607(10) 0.0878(5) 0.096(5) Uani 1 1 d . . .
H21A H 0.5706 1.4751 0.0601 0.115 Uiso 1 1 calc R . .
H21B H 0.5968 1.4071 0.0994 0.115 Uiso 1 1 calc R . .
C22B C 0.6120(4) 1.5225(10) 0.1249(5) 0.088(4) Uani 1 1 d . . .
H22A H 0.5852 1.5227 0.1346 0.106 Uiso 1 1 calc R . .
H22B H 0.6137 1.5773 0.1126 0.106 Uiso 1 1 calc R . .
C23B C 0.6615(4) 1.5023(11) 0.1673(4) 0.089(4) Uani 1 1 d . . .
H23A H 0.6689 1.5446 0.1917 0.106 Uiso 1 1 calc R . .
H23B H 0.6586 1.4494 0.1809 0.106 Uiso 1 1 calc R . .
C100 C 1.0207(10) 2.1864(11) 0.2457(7) 0.21(3) Uiso 0.50 1 d PD . .
H10X H 1.0506 2.1865 0.2400 0.256 Uiso 0.50 1 calc PR . .
Cl10 Cl 0.9704(6) 2.1351(7) 0.2024(4) 0.420(13) Uani 1 1 d D . .
Cl11 Cl 1.0000 2.2842(4) 0.2500 0.165(4) Uani 1 2 d SD . .
C200 C 1.2809(8) 1.4612(13) 0.1390(7) 0.069(5) Uiso 0.50 1 d PD . .
H20C H 1.2914 1.4044 0.1405 0.104 Uiso 0.50 1 calc PR . .
H20D H 1.3020 1.4963 0.1307 0.104 Uiso 0.50 1 calc PR . .
H20E H 1.2466 1.4666 0.1153 0.104 Uiso 0.50 1 calc PR . .
C201 C 1.2850(16) 1.4862(15) 0.1856(10) 0.19(2) Uiso 0.50 1 d PD . .
H20F H 1.3193 1.4770 0.2095 0.223 Uiso 0.50 1 calc PR . .
H20G H 1.2634 1.4505 0.1935 0.223 Uiso 0.50 1 calc PR . .
C202 C 1.2711(8) 1.5758(13) 0.1887(8) 0.082(7) Uiso 0.50 1 d PD . .
H20H H 1.2550 1.5807 0.2097 0.098 Uiso 0.50 1 calc PR . .
H20I H 1.2482 1.5964 0.1572 0.098 Uiso 0.50 1 calc PR . .
C203 C 1.3206(11) 1.6249(17) 0.2089(15) 0.145(14) Uiso 0.50 1 d PD . .
H20J H 1.3457 1.5961 0.2365 0.174 Uiso 0.50 1 calc PR . .
H20K H 1.3329 1.6285 0.1848 0.174 Uiso 0.50 1 calc PR . .
C204 C 1.3131(11) 1.7094(17) 0.2230(15) 0.148(15) Uiso 0.50 1 d PD . .
H20L H 1.2921 1.7061 0.2395 0.177 Uiso 0.50 1 calc PR . .
H20M H 1.2953 1.7426 0.1943 0.177 Uiso 0.50 1 calc PR . .
C205 C 1.3621(10) 1.7531(17) 0.2553(11) 0.106(9) Uiso 0.50 1 d PD . .
H20N H 1.3548 1.8048 0.2663 0.159 Uiso 0.50 1 calc PR . .
H20O H 1.3810 1.7639 0.2376 0.159 Uiso 0.50 1 calc PR . .
H20P H 1.3815 1.7183 0.2823 0.159 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'
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'
Cl Cl 0.1484 0.1585 '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 171.33(7) . . ?
P2 Au2 I2 172.72(7) . . ?
O1A P1 C2A1 105.3(3) . . ?
O1A P1 C3A1 98.7(3) . . ?
C2A1 P1 C3A1 105.7(3) . . ?
O1A P1 Au1 116.6(2) . . ?
C2A1 P1 Au1 115.6(2) . . ?
C3A1 P1 Au1 113.1(2) . . ?
O2A P2 C5A1 108.1(3) . . ?
O2A P2 C4A1 97.8(3) . . ?
C5A1 P2 C4A1 106.7(3) . . ?
O2A P2 Au2 115.6(2) . . ?
C5A1 P2 Au2 114.4(2) . . ?
C4A1 P2 Au2 112.7(3) . . ?
C1A O1A P1 125.7(5) . . ?
C5A O2A P2 123.1(5) . . ?
C10B O1B C1B 119.1(7) . . ?
C17B O3B C5B 118.1(7) . . ?
C6A C1A C2A 122.8(7) . . ?
C6A C1A O1A 122.0(7) . . ?
C2A C1A O1A 115.2(7) . . ?
C1A C2A C3A 116.3(7) . . ?
C1A C2A C7A 120.1(7) . . ?
C3A C2A C7A 123.5(7) . . ?
C2A C3A C4A 123.8(7) . . ?
C5A C4A C3A 116.7(7) . . ?
C5A C4A C7B 118.7(7) . . ?
C3A C4A C7B 124.6(7) . . ?
C4A C5A C6A 122.1(7) . . ?
C4A C5A O2A 117.2(7) . . ?
C6A C5A O2A 120.4(7) . . ?
C1A C6A C5A 118.1(7) . . ?
C2A C7A C8A 115.7(7) . . ?
C2A C7A C2B 111.8(6) . . ?
C8A C7A C2B 110.9(6) . . ?
C9A C8A C7A 113.0(7) . . ?
C1A1 C9A C8A 117.2(8) . . ?
C1A2 C1A1 C1A6 120.0 . . ?
C1A2 C1A1 C9A 121.4(7) . . ?
C1A6 C1A1 C9A 118.6(7) . . ?
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 123.1(4) . . ?
C2A6 C2A1 P1 116.8(4) . . ?
C2A1 C2A2 C2A3 120.0 . . ?
C2A4 C2A3 C2A2 120.0 . . ?
C2A3 C2A4 C2A5 120.0 . . ?
C2A6 C2A5 C2A4 120.0 . . ?
C2A5 C2A6 C2A1 120.0 . . ?
C3A2 C3A1 C3A6 120.0 . . ?
C3A2 C3A1 P1 120.1(4) . . ?
C3A6 C3A1 P1 119.9(4) . . ?
C3A1 C3A2 C3A3 120.0 . . ?
C3A4 C3A3 C3A2 120.0 . . ?
C3A3 C3A4 C3A5 120.0 . . ?
C3A6 C3A5 C3A4 120.0 . . ?
C3A5 C3A6 C3A1 120.0 . . ?
C4A2 C4A1 C4A6 120.0 . . ?
C4A2 C4A1 P2 119.1(4) . . ?
C4A6 C4A1 P2 120.4(4) . . ?
C4A3 C4A2 C4A1 120.0 . . ?
C4A2 C4A3 C4A4 120.0 . . ?
C4A3 C4A4 C4A5 120.0 . . ?
C4A6 C4A5 C4A4 120.0 . . ?
C4A5 C4A6 C4A1 120.0 . . ?
C5A2 C5A1 C5A6 120.0 . . ?
C5A2 C5A1 P2 118.3(3) . . ?
C5A6 C5A1 P2 121.7(3) . . ?
C5A3 C5A2 C5A1 120.0 . . ?
C5A4 C5A3 C5A2 120.0 . . ?
C5A3 C5A4 C5A5 120.0 . . ?
C5A4 C5A5 C5A6 120.0 . . ?
C5A5 C5A6 C5A1 120.0 . . ?
C6B C1B O1B 119.4(7) . . ?
C6B C1B C2B 121.5(7) . . ?
O1B C1B C2B 119.0(7) . . ?
C3B C2B C1B 116.8(7) . . ?
C3B C2B C7A 122.8(7) . . ?
C1B C2B C7A 120.4(6) . . ?
C2B C3B C4B 123.3(7) . 2_755 ?
C5B C4B C3B 116.7(7) . 2_755 ?
C5B C4B C7B 120.7(7) . . ?
C3B C4B C7B 122.5(7) 2_755 . ?
C6B C5B C4B 121.9(7) 2_755 . ?
C6B C5B O3B 119.9(7) 2_755 . ?
C4B C5B O3B 118.0(7) . . ?
C1B C6B C5B 119.7(8) . 2_755 ?
C4A C7B C4B 110.8(6) . . ?
C4A C7B C8B 116.1(7) . . ?
C4B C7B C8B 109.5(7) . . ?
C7B C8B C9B 111.1(8) . . ?
C8B C9B C1B1 111.7(9) . . ?
C1B2 C1B1 C1B6 120.0 . . ?
C1B2 C1B1 C9B 119.3(7) . . ?
C1B6 C1B1 C9B 120.7(7) . . ?
C1B1 C1B2 C1B3 120.0 . . ?
C1B4 C1B3 C1B2 120.0 . . ?
C1B3 C1B4 C1B5 120.0 . . ?
C1B6 C1B5 C1B4 120.0 . . ?
C1B5 C1B6 C1B1 120.0 . . ?
O2B C10B O1B 122.2(9) . . ?
O2B C10B C11B 124.4(12) . . ?
O1B C10B C11B 112.3(10) . . ?
C12B C11B C10B 109.7(13) . . ?
C12B C11B C16B 110.9(9) . . ?
C10B C11B C16B 109.5(10) . . ?
C11B C12B C13B 110.6(11) . . ?
C12B C13B C14B 110.3(9) . . ?
C15B C14B C13B 112.2(9) . . ?
C14B C15B C16B 109.4(10) . . ?
C11B C16B C15B 110.4(9) . . ?
O4B C17B O3B 122.2(9) . . ?
O4B C17B C18B 126.2(9) . . ?
O3B C17B C18B 111.5(8) . . ?
C23B C18B C17B 112.5(9) . . ?
C23B C18B C19B 110.6(10) . . ?
C17B C18B C19B 106.4(9) . . ?
C18B C19B C20B 110.1(10) . . ?
C21B C20B C19B 111.8(11) . . ?
C22B C21B C20B 112.9(10) . . ?
C21B C22B C23B 109.3(12) . . ?
C18B C23B C22B 111.6(10) . . ?
Cl10 C100 Cl11 106.6(13) . . ?
Cl10 C100 Cl10 103.0(16) . 2_755 ?
Cl11 C100 Cl10 106.0(13) . 2_755 ?
C100 Cl10 C100 46.8(18) . 2_755 ?
C100 Cl11 C100 47.0(19) 2_755 . ?
C200 C201 C202 114.9(19) . . ?
C201 C202 C203 106.2(16) . . ?
C204 C203 C202 110.7(17) . . ?
C203 C204 C205 113.3(18) . . ?
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 2.236(2) . ?
Au1 I1 2.5491(7) . ?
Au2 P2 2.240(3) . ?
Au2 I2 2.5522(9) . ?
P1 O1A 1.633(6) . ?
P1 C2A1 1.789(6) . ?
P1 C3A1 1.799(5) . ?
P2 O2A 1.629(6) . ?
P2 C5A1 1.795(5) . ?
P2 C4A1 1.807(5) . ?
O1A C1A 1.401(9) . ?
O2A C5A 1.403(9) . ?
O1B C10B 1.340(13) . ?
O1B C1B 1.399(9) . ?
O2B C10B 1.244(16) . ?
O3B C17B 1.358(11) . ?
O3B C5B 1.408(10) . ?
O4B C17B 1.192(13) . ?
C1A C6A 1.378(11) . ?
C1A C2A 1.385(11) . ?
C2A C3A 1.386(11) . ?
C2A C7A 1.519(10) . ?
C3A C4A 1.393(11) . ?
C4A C5A 1.381(11) . ?
C4A C7B 1.515(10) . ?
C5A C6A 1.391(11) . ?
C7A C8A 1.523(12) . ?
C7A C2B 1.533(10) . ?
C8A C9A 1.522(12) . ?
C9A C1A1 1.508(12) . ?
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 C6B 1.357(12) . ?
C1B C2B 1.404(11) . ?
C2B C3B 1.382(10) . ?
C3B C4B 1.390(10) 2_755 ?
C4B C5B 1.385(11) . ?
C4B C3B 1.390(10) 2_755 ?
C4B C7B 1.526(10) . ?
C5B C6B 1.375(12) 2_755 ?
C6B C5B 1.375(12) 2_755 ?
C7B C8B 1.537(12) . ?
C8B C9B 1.547(13) . ?
C9B C1B1 1.552(12) . ?
C1B1 C1B2 1.3900 . ?
C1B1 C1B6 1.3900 . ?
C1B2 C1B3 1.3900 . ?
C1B3 C1B4 1.3900 . ?
C1B4 C1B5 1.3900 . ?
C1B5 C1B6 1.3900 . ?
C10B C11B 1.509(14) . ?
C11B C12B 1.48(2) . ?
C11B C16B 1.543(18) . ?
C12B C13B 1.511(15) . ?
C13B C14B 1.521(15) . ?
C14B C15B 1.508(15) . ?
C15B C16B 1.551(14) . ?
C17B C18B 1.506(13) . ?
C18B C23B 1.495(15) . ?
C18B C19B 1.521(16) . ?
C19B C20B 1.540(15) . ?
C20B C21B 1.48(2) . ?
C21B C22B 1.48(2) . ?
C22B C23B 1.541(16) . ?
C100 Cl10 1.749(19) . ?
C100 Cl11 1.751(19) . ?
C100 Cl10 1.764(19) 2_755 ?
Cl10 C100 1.764(19) 2_755 ?
Cl11 C100 1.751(19) 2_755 ?
C200 C201 1.487(19) . ?
C201 C202 1.544(18) . ?
C202 C203 1.567(18) . ?
C203 C204 1.505(19) . ?
C204 C205 1.555(18) . ?
