#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/67/4116733.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_4116733
loop_
_publ_author_name
'Hiroshi M. Yamamoto'
'Jun-Ichi Yamaura'
'Reizo Kato'
_publ_contact_author
;
Hiroshi M. Yamamoto
Kato Lab., The Institute for Solid State Physics, 
The University of Tokyo
7-22-1, Roppongi, Minato-ku, Tokyo, 106, Japan  
;
_publ_contact_author_email       ' yhiroshi@kappa.issp.u-tokyo.ac.jp '
_publ_contact_author_fax         ' +81-3-3478-6742 '
_publ_contact_author_phone       ' +81-3-3478-6811 (ext.5714) '
_publ_section_title
;
 Multicomponent Molecular Conductors with Supramolecular Assembly:
 Iodine-Containing Neutral Molecules as Building Blocks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5905
_journal_page_last               5913
_journal_paper_doi               10.1021/ja980024u
_journal_volume                  120
_journal_year                    1998
_chemical_formula_structural     (BEDT-TTF)6(AuBr2)6Br(TIE)3
_chemical_formula_sum            'C66 H48 Au6 Br13 I12 S48'
_chemical_formula_weight         6123.39
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             'Sat Aug 16 20:42:11 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.268(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   34.278(4)
_cell_length_b                   25.412(3)
_cell_length_c                   7.954(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      14.1
_cell_volume                     6917(2)
_computing_cell_refinement       'MXC Diffractometer Control'
_computing_data_collection       'MXC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       MXC18
_diffrn_measurement_method       ω
_diffrn_orient_matrix_UB_11      0.00706
_diffrn_orient_matrix_UB_12      -0.00636
_diffrn_orient_matrix_UB_13      0.12204
_diffrn_orient_matrix_UB_21      0.02835
_diffrn_orient_matrix_UB_22      0.00094
_diffrn_orient_matrix_UB_23      -0.02332
_diffrn_orient_matrix_UB_31      0.00046
_diffrn_orient_matrix_UB_32      0.03882
_diffrn_orient_matrix_UB_33      0.02049
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MAC Science rotar'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.583
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9313
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -8.37
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.940
_exptl_crystal_density_meas      2.95(1)
_exptl_crystal_description       plate
_exptl_crystal_F_000             5554.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.30
_refine_diff_density_min         -5.57
_refine_diff_density_rms         0.50
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         8669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_obs          0.0962
_refine_ls_shift/esd_max         7.4820
_refine_ls_shift/esd_mean        0.0710
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1748P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2662
_reflns_number_observed          3926
_reflns_number_total             8669
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            ja980024u_5.cif
_cod_data_source_block           (ET)6(AuBr2)6Br(TIE)3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.1748P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^) +
(0.1748P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6917.50(18)
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_original_formula_sum        'C66 H48 Au6 Br13 I12 S48 '
_cod_database_code               4116733
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_refinement_flags
Au(1) 0.5000 0.1646 0.0000 0.0599(4) Uani d 0.50 S
Au(2) 0.74504(3) 0.35859(3) -0.7449(1) 0.0860(5) Uani d 1.00 .
I(1) 0.50877(4) 0.07057(5) 0.2805(2) 0.0588(5) Uani d 1.000(6) .
I(2) 0.50231(4) 0.26584(5) 0.2739(2) 0.0584(5) Uani d 1.000(6) .
I(3) 0.49888(4) 0.40525(5) 0.2695(2) 0.0563(5) Uani d 1.000(6) .
Br(1) 0.56950(8) 0.16411(8) 0.0260(3) 0.0718(7) Uani d 1.00 .
Br(2) 0.8067(1) 0.3582(1) -0.8691(4) 0.0951(10) Uani d 1.00 .
Br(3) 0.6833(1) 0.35747(9) -0.6207(4) 0.0966(10) Uani d 1.00 .
Br(4) 0.5000 0.5000 0.0000 0.150(4) Uani d 0.25 S
S(1) 0.7938(1) 0.2804(2) -0.3358(7) 0.057(1) Uani d 1.00 .
S(2) 0.7945(1) 0.3937(2) -0.3341(5) 0.0410(9) Uani d 1.00 .
S(3) 0.7103(1) 0.2792(2) -0.1799(7) 0.056(1) Uani d 1.00 .
S(4) 0.7087(1) 0.3929(2) -0.1784(5) 0.0415(9) Uani d 1.00 .
S(5) 0.8717(2) 0.2676(2) -0.4630(8) 0.070(2) Uani d 1.00 .
S(6) 0.8734(1) 0.4047(2) -0.4548(6) 0.050(1) Uani d 1.00 .
S(7) 0.6329(2) 0.2641(2) -0.0555(10) 0.085(2) Uani d 1.00 .
S(8) 0.6284(1) 0.4023(2) -0.0676(7) 0.059(1) Uani d 1.00 .
S(9) 0.8109(2) 0.5000 -0.6598(7) 0.043(1) Uani d 0.50 S
S(10) 0.7752(2) 0.5000 -0.9992(7) 0.041(1) Uani d 0.50 S
S(11) 0.7247(2) 0.5000 -0.5115(7) 0.043(1) Uani d 0.50 S
S(12) 0.6900(2) 0.5000 -0.8508(7) 0.043(1) Uani d 0.50 S
S(13) 0.8925(2) 0.5000 -0.7631(8) 0.054(2) Uani d 0.50 S
S(14) 0.8478(2) 0.5000 -1.1712(8) 0.048(1) Uani d 0.50 S
S(15) 0.6520(2) 0.5000 -0.3408(8) 0.056(2) Uani d 0.50 S
S(16) 0.6080(2) 0.5000 -0.7511(9) 0.057(2) Uani d 0.50 S
C(1) 0.7702(5) 0.3381(7) -0.295(2) 0.042(4) Uani d 1.00 .
C(2) 0.7330(4) 0.3393(7) -0.219(2) 0.044(4) Uani d 1.00 .
C(3) 0.8364(5) 0.3101(7) -0.397(2) 0.046(4) Uani d 1.00 .
C(4) 0.8363(5) 0.3639(7) -0.398(2) 0.044(4) Uani d 1.00 .
C(5) 0.6685(5) 0.3067(8) -0.120(2) 0.050(4) Uani d 1.00 .
C(6) 0.6662(4) 0.3612(7) -0.119(2) 0.043(4) Uani d 1.00 .
C(7) 0.9076(8) 0.310(1) -0.534(4) 0.11(1) Uani d 1.00 .
C(8) 0.8975(5) 0.3619(8) -0.595(2) 0.054(5) Uani d 1.00 .
C(9) 0.596(1) 0.307(2) -0.009(6) 0.19(2) Uani d 1.00 .
C(10) 0.5997(8) 0.356(1) 0.054(4) 0.10(1) Uani d 1.00 .
C(11) 0.7686(6) 0.5000 -0.787(2) 0.032(4) Uani d 0.50 S
C(12) 0.7317(6) 0.5000 -0.723(3) 0.039(5) Uani d 0.50 S
C(13) 0.8426(5) 0.5000 -0.819(2) 0.027(4) Uani d 0.50 S
C(14) 0.8260(6) 0.5000 -0.984(3) 0.038(5) Uani d 0.50 S
C(15) 0.6734(6) 0.5000 -0.531(3) 0.037(5) Uani d 0.50 S
C(16) 0.6575(7) 0.5000 -0.692(3) 0.048(6) Uani d 0.50 S
C(17) 0.913(1) 0.5000 -0.938(7) 0.15(2) Uani d 0.50 S
C(18) 0.8995(8) 0.5000 -1.091(5) 0.11(2) Uani d 0.50 S
C(19) 0.6018(9) 0.5000 -0.409(5) 0.12(2) Uani d 0.50 S
C(20) 0.5887(8) 0.5000 -0.568(6) 0.19(3) Uani d 0.50 S
C(21) 0.5000 0.0244 0.5000 0.0380 Uiso d 0.50 S
C(22) 0.5000 0.3112 0.5000 0.0380 Uiso d 0.50 S
C(23) 0.5000 0.3600 0.5000 0.0380 Uiso d 0.50 S
H(1) 0.9218 0.3248 -0.4038 0.1102 Uiso calc 1.00 .
H(2) 0.9278 0.2963 -0.5728 0.1102 Uiso calc 1.00 .
H(3) 0.8767 0.3523 -0.6894 0.0832 Uiso calc 1.00 .
H(4) 0.9168 0.3790 -0.6492 0.0832 Uiso calc 1.00 .
H(5) 0.5808 0.3173 -0.1276 0.1633 Uiso calc 1.00 .
H(6) 0.5752 0.2911 0.0455 0.1633 Uiso calc 1.00 .
H(7) 0.6189 0.3533 0.1645 0.1121 Uiso calc 1.00 .
H(8) 0.5795 0.3768 0.0945 0.1121 Uiso calc 1.00 .
H(9) 0.9328 0.5305 -0.9359 0.1917 Uiso calc 1.00 .
H(10) 0.9328 0.4695 -0.9359 0.1917 Uiso calc 1.00 .
H(11) 0.9025 0.4695 -1.1657 0.1169 Uiso calc 1.00 .
H(12) 0.9025 0.5305 -1.1657 0.1169 Uiso calc 1.00 .
H(13) 0.5938 0.4695 -0.3569 0.1278 Uiso calc 1.00 .
H(14) 0.5938 0.5305 -0.3569 0.1278 Uiso calc 1.00 .
H(15) 0.5619 0.5305 -0.5697 0.2121 Uiso calc 1.00 .
H(16) 0.5619 0.4695 -0.5697 0.2121 Uiso calc 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 132 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S 0 96 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H 0 96 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Au 0 12 -2.013 8.802
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br 0 26 -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I 0 24 -0.474 1.812
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-6 6 5
-4 12 4
-15 15 2
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br(1) Au(1) Br(1) 179.34(10) 1_555 1_555 4_655 yes
Br(2) Au(2) Br(3) 179.07(9) 1_555 1_555 1_555 yes
C(1) S(1) C(3) 95.4(8) 1_555 1_555 1_555 yes
C(1) S(2) C(4) 96.6(8) 1_555 1_555 1_555 yes
C(2) S(3) C(5) 94.7(9) 1_555 1_555 1_555 yes
C(2) S(4) C(6) 96.3(8) 1_555 1_555 1_555 yes
C(3) S(5) C(7) 103(1) 1_555 1_555 1_555 yes
C(4) S(6) C(8) 99.9(9) 1_555 1_555 1_555 yes
C(5) S(7) C(9) 101(1) 1_555 1_555 1_555 yes
C(6) S(8) C(10) 99(1) 1_555 1_555 1_555 yes
C(11) S(9) C(13) 96.5(9) 1_555 1_555 1_555 yes
C(11) S(10) C(14) 96(1) 1_555 1_555 1_555 yes
C(12) S(11) C(15) 96(1) 1_555 1_555 1_555 yes
C(12) S(12) C(16) 96(1) 1_555 1_555 1_555 yes
C(13) S(13) C(17) 104(1) 1_555 1_555 1_555 yes
C(14) S(14) C(18) 98(1) 1_555 1_555 1_555 yes
C(15) S(15) C(19) 100(1) 1_555 1_555 1_555 yes
C(16) S(16) C(20) 101(1) 1_555 1_555 1_555 yes
S(1) C(1) S(2) 116.1(9) 1_555 1_555 1_555 yes
S(1) C(1) C(2) 122(1) 1_555 1_555 1_555 yes
S(2) C(1) C(2) 121(1) 1_555 1_555 1_555 yes
S(3) C(2) S(4) 116.9(9) 1_555 1_555 1_555 yes
S(3) C(2) C(1) 118(1) 1_555 1_555 1_555 yes
S(4) C(2) C(1) 124(1) 1_555 1_555 1_555 yes
S(1) C(3) S(5) 115(1) 1_555 1_555 1_555 yes
S(1) C(3) C(4) 115(1) 1_555 1_555 1_555 yes
S(5) C(3) C(4) 128(1) 1_555 1_555 1_555 yes
S(2) C(4) S(6) 116(1) 1_555 1_555 1_555 yes
S(2) C(4) C(3) 115(1) 1_555 1_555 1_555 yes
S(6) C(4) C(3) 127(1) 1_555 1_555 1_555 yes
S(3) C(5) S(7) 116(1) 1_555 1_555 1_555 yes
S(3) C(5) C(6) 117(1) 1_555 1_555 1_555 yes
S(7) C(5) C(6) 125(1) 1_555 1_555 1_555 yes
S(4) C(6) S(8) 115(1) 1_555 1_555 1_555 yes
S(4) C(6) C(5) 114(1) 1_555 1_555 1_555 yes
S(8) C(6) C(5) 130(1) 1_555 1_555 1_555 yes
S(5) C(7) C(8) 120(1) 1_555 1_555 1_555 yes
S(5) C(7) H(1) 100(2) 1_555 1_555 1_555 no
S(5) C(7) H(2) 118(2) 1_555 1_555 1_555 no
C(8) C(7) H(1) 94(1) 1_555 1_555 1_555 no
C(8) C(7) H(2) 115(2) 1_555 1_555 1_555 no
H(1) C(7) H(2) 98(2) 1_555 1_555 1_555 no
S(6) C(8) C(7) 117(1) 1_555 1_555 1_555 yes
S(6) C(8) H(3) 105(1) 1_555 1_555 1_555 no
S(6) C(8) H(4) 112(1) 1_555 1_555 1_555 no
C(7) C(8) H(3) 99(1) 1_555 1_555 1_555 no
C(7) C(8) H(4) 115(1) 1_555 1_555 1_555 no
H(3) C(8) H(4) 104(1) 1_555 1_555 1_555 no
S(7) C(9) C(10) 126(2) 1_555 1_555 1_555 yes
S(7) C(9) H(5) 106(3) 1_555 1_555 1_555 no
S(7) C(9) H(6) 112(3) 1_555 1_555 1_555 no
C(10) C(9) H(5) 98(3) 1_555 1_555 1_555 no
C(10) C(9) H(6) 107(4) 1_555 1_555 1_555 no
H(5) C(9) H(6) 100(3) 1_555 1_555 1_555 no
S(8) C(10) C(9) 115(2) 1_555 1_555 1_555 yes
S(8) C(10) H(7) 98(1) 1_555 1_555 1_555 no
S(8) C(10) H(8) 103(2) 1_555 1_555 1_555 no
C(9) C(10) H(7) 107(3) 1_555 1_555 1_555 no
C(9) C(10) H(8) 125(3) 1_555 1_555 1_555 no
H(7) C(10) H(8) 100(2) 1_555 1_555 1_555 no
S(9) C(11) S(10) 115(1) 1_555 1_555 1_555 yes
S(9) C(11) C(12) 122(1) 1_555 1_555 1_555 yes
S(10) C(11) C(12) 122(1) 1_555 1_555 1_555 yes
S(11) C(12) S(12) 115(1) 1_555 1_555 1_555 yes
S(11) C(12) C(11) 122(1) 1_555 1_555 1_555 yes
S(12) C(12) C(11) 121(1) 1_555 1_555 1_555 yes
S(9) C(13) S(13) 117(1) 1_555 1_555 1_555 yes
S(9) C(13) C(14) 116(1) 1_555 1_555 1_555 yes
S(13) C(13) C(14) 125(1) 1_555 1_555 1_555 yes
S(10) C(14) S(14) 115(1) 1_555 1_555 1_555 yes
S(10) C(14) C(13) 114(1) 1_555 1_555 1_555 yes
S(14) C(14) C(13) 130(1) 1_555 1_555 1_555 yes
S(11) C(15) S(15) 113(1) 1_555 1_555 1_555 yes
S(11) C(15) C(16) 115(1) 1_555 1_555 1_555 yes
S(15) C(15) C(16) 131(1) 1_555 1_555 1_555 yes
S(12) C(16) S(16) 117(1) 1_555 1_555 1_555 yes
S(12) C(16) C(15) 116(1) 1_555 1_555 1_555 yes
S(16) C(16) C(15) 125(1) 1_555 1_555 1_555 yes
S(13) C(17) C(18) 132(2) 1_555 1_555 1_555 yes
S(13) C(17) H(9) 108(3) 1_555 1_555 1_555 no
S(13) C(17) H(10) 108(3) 1_555 1_555 1_555 no
C(18) C(17) H(9) 102(3) 1_555 1_555 1_555 no
C(18) C(17) H(10) 102(3) 1_555 1_555 1_555 no
H(9) C(17) H(10) 97(2) 1_555 1_555 1_555 no
S(14) C(18) C(17) 128(2) 1_555 1_555 1_555 yes
S(14) C(18) H(11) 85(1) 1_555 1_555 1_555 no
S(14) C(18) H(12) 85(1) 1_555 1_555 1_555 no
C(17) C(18) H(11) 122(2) 1_555 1_555 1_555 no
C(17) C(18) H(12) 122(2) 1_555 1_555 1_555 no
H(11) C(18) H(12) 103(3) 1_555 1_555 1_555 no
S(15) C(19) C(20) 124(2) 1_555 1_555 1_555 yes
S(15) C(19) H(13) 99(2) 1_555 1_555 1_555 no
S(15) C(19) H(14) 99(2) 1_555 1_555 1_555 no
C(20) C(19) H(13) 109(2) 1_555 1_555 1_555 no
C(20) C(19) H(14) 109(2) 1_555 1_555 1_555 no
H(13) C(19) H(14) 113(3) 1_555 1_555 1_555 no
S(16) C(20) C(19) 136(2) 1_555 1_555 1_555 yes
S(16) C(20) H(15) 109(2) 1_555 1_555 1_555 no
S(16) C(20) H(16) 109(2) 1_555 1_555 1_555 no
C(19) C(20) H(15) 103(2) 1_555 1_555 1_555 no
C(19) C(20) H(16) 103(2) 1_555 1_555 1_555 no
H(15) C(20) H(16) 80(1) 1_555 1_555 1_555 no
I(1) C(21) I(1) 113.46(7) 1_555 1_555 4_656 yes
I(1) C(21) C(21) 123.27(3) 1_555 1_555 2_555 yes
I(1) C(21) C(21) 123.27(3) 4_656 1_555 2_555 yes
I(2) C(22) I(2) 114.86(7) 1_555 1_555 4_656 yes
I(2) C(22) C(23) 122.57(3) 1_555 1_555 1_555 yes
I(2) C(22) C(23) 122.57(3) 4_656 1_555 1_555 yes
I(3) C(23) I(3) 115.76(7) 1_555 1_555 4_656 yes
I(3) C(23) C(22) 122.12(3) 1_555 1_555 1_555 yes
I(3) C(23) C(22) 122.12(3) 4_656 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au(1) Br(1) 2.380(3) 1_555 1_555 yes
Au(1) Br(1) 2.380(3) 1_555 4_655 yes
Au(2) Br(2) 2.384(4) 1_555 1_555 yes
Au(2) Br(3) 2.387(4) 1_555 1_555 yes
I(1) C(21) 2.139(1) 1_555 1_555 yes
I(2) C(22) 2.141(1) 1_555 1_555 yes
I(3) C(23) 2.163(1) 1_555 1_555 yes
S(1) C(1) 1.71(2) 1_555 1_555 yes
S(1) C(3) 1.74(2) 1_555 1_555 yes
S(2) C(1) 1.68(2) 1_555 1_555 yes
S(2) C(4) 1.72(2) 1_555 1_555 yes
S(3) C(2) 1.75(2) 1_555 1_555 yes
S(3) C(5) 1.69(2) 1_555 1_555 yes
S(4) C(2) 1.64(2) 1_555 1_555 yes
S(4) C(6) 1.75(2) 1_555 1_555 yes
S(5) C(3) 1.73(2) 1_555 1_555 yes
S(5) C(7) 1.75(3) 1_555 1_555 yes
S(6) C(4) 1.72(2) 1_555 1_555 yes
S(6) C(8) 1.79(2) 1_555 1_555 yes
S(7) C(5) 1.73(2) 1_555 1_555 yes
S(7) C(9) 1.74(4) 1_555 1_555 yes
S(8) C(6) 1.73(2) 1_555 1_555 yes
S(8) C(10) 1.85(3) 1_555 1_555 yes
S(9) C(11) 1.72(2) 1_555 1_555 yes
S(9) C(13) 1.71(2) 1_555 1_555 yes
S(10) C(11) 1.71(2) 1_555 1_555 yes
S(10) C(14) 1.74(2) 1_555 1_555 yes
S(11) C(12) 1.71(3) 1_555 1_555 yes
S(11) C(15) 1.76(2) 1_555 1_555 yes
S(12) C(12) 1.71(2) 1_555 1_555 yes
S(12) C(16) 1.73(3) 1_555 1_555 yes
S(13) C(13) 1.74(2) 1_555 1_555 yes
S(13) C(17) 1.59(5) 1_555 1_555 yes
S(14) C(14) 1.70(2) 1_555 1_555 yes
S(14) C(18) 1.85(3) 1_555 1_555 yes
S(15) C(15) 1.72(2) 1_555 1_555 yes
S(15) C(19) 1.78(3) 1_555 1_555 yes
S(16) C(16) 1.73(2) 1_555 1_555 yes
S(16) C(20) 1.64(4) 1_555 1_555 yes
C(1) C(2) 1.44(2) 1_555 1_555 yes
C(3) C(4) 1.37(3) 1_555 1_555 yes
C(5) C(6) 1.39(3) 1_555 1_555 yes
C(7) C(8) 1.44(3) 1_555 1_555 yes
C(9) C(10) 1.33(6) 1_555 1_555 yes
C(11) C(12) 1.39(3) 1_555 1_555 yes
C(13) C(14) 1.40(3) 1_555 1_555 yes
C(15) C(16) 1.37(3) 1_555 1_555 yes
C(17) C(18) 1.28(6) 1_555 1_555 yes
C(19) C(20) 1.32(6) 1_555 1_555 yes
C(21) C(21) 1.240 1_555 2_555 yes
C(22) C(23) 1.240 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
I(1) I(1) 3.577(2) 1_555 4_656
Br(2) S(3) 3.564(5) 1_555 7_654
Br(2) C(1) 3.58(2) 1_555 1_554
S(2) S(14) 3.470(5) 1_555 1_556
S(6) S(14) 3.457(7) 1_555 1_556
