#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010157.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_7010157
loop_
_publ_author_name
'Watase, Seiji'
'Nakamoto, Masami'
'Kitamura, Takayuki'
'Kanehisa, Nobuko'
'Kai, Yasushi'
'Yanagida, Shozo'
_publ_section_title
;
 Solid-state luminescence and crystal structures of novel gold(I)
 benzenethiolate complexes
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3585
_journal_paper_doi               10.1039/b006572m
_journal_year                    2000
_chemical_formula_sum            'C28 H44 Au Cl2 N S2'
_chemical_formula_weight         726.65
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Fri Jun 25 23:30:51 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 118.01(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.427(4)
_cell_length_b                   8.938(4)
_cell_length_c                   16.696(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     3086.5(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.02088
_diffrn_orient_matrix_UB_12      -0.02710
_diffrn_orient_matrix_UB_13      -0.06580
_diffrn_orient_matrix_UB_21      0.04335
_diffrn_orient_matrix_UB_22      -0.00120
_diffrn_orient_matrix_UB_23      0.00205
_diffrn_orient_matrix_UB_31      0.00474
_diffrn_orient_matrix_UB_32      -0.10855
_diffrn_orient_matrix_UB_33      0.01640
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.093
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3624
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        -8.37
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.108
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1456.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.559
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          1.7351
_refine_ls_shift/su_mean         0.3068
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00003|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0285
_refine_ls_wR_factor_ref         0.0285
_reflns_number_gt                1780
_reflns_number_total             3542
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b006572m.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        3086(1)
_cod_original_sg_symbol_H-M      'C 2/c        '
_cod_original_formula_sum        'C28 H44 Au Cl2 N S2 '
_cod_database_code               7010157
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au(1) Au 0.5000 0.5000 0.5000 0.0632(1) Uani 1.00 d S . .
Cl(1) Cl 0.2401(1) 0.4361(3) 0.4279(2) 0.1001(9) Uani 1.00 d . . .
S(1) S 0.4854(1) 0.6681(3) 0.5922(2) 0.0806(8) Uani 1.00 d . . .
N N 0.5000 0.1979(9) 0.7500 0.050(3) Uani 1.00 d S . .
C(1) C 0.4087(4) 0.6375(9) 0.5854(5) 0.061(3) Uani 1.00 d . . .
C(2) C 0.3603(4) 0.5553(9) 0.5171(5) 0.059(3) Uani 1.00 d . . .
C(3) C 0.3006(4) 0.5400(7) 0.5157(5) 0.061(3) Uani 1.00 d . . .
C(4) C 0.2881(5) 0.607(1) 0.5795(7) 0.076(3) Uani 1.00 d . . .
C(5) C 0.3369(5) 0.682(1) 0.6482(6) 0.079(3) Uani 1.00 d . . .
C(6) C 0.3963(5) 0.6975(10) 0.6514(6) 0.069(3) Uani 1.00 d . . .
C(7) C 0.5483(4) 0.2992(8) 0.7397(6) 0.052(3) Uani 1.00 d . . .
C(8) C 0.5963(4) 0.2207(9) 0.7160(6) 0.057(3) Uani 1.00 d . . .
C(9) C 0.6483(4) 0.331(1) 0.7251(7) 0.069(3) Uani 1.00 d . . .
C(10) C 0.6966(5) 0.262(1) 0.6986(8) 0.084(4) Uani 1.00 d . . .
C(11) C 0.4663(4) 0.0970(8) 0.6666(5) 0.054(2) Uani 1.00 d . . .
C(12) C 0.4278(4) 0.1756(9) 0.5771(5) 0.056(3) Uani 1.00 d . . .
C(13) C 0.4047(5) 0.065(1) 0.4990(6) 0.075(3) Uani 1.00 d . . .
C(14) C 0.3660(6) 0.139(1) 0.4096(7) 0.084(4) Uani 1.00 d . . .
H(1) H 0.364(3) 0.512(8) 0.468(3) 0.05(2) Uiso 1.00 calc . . .
H(2) H 0.245(3) 0.591(8) 0.575(4) 0.08(3) Uiso 1.00 calc . . .
H(3) H 0.331(3) 0.729(8) 0.698(5) 0.08(3) Uiso 1.00 calc . . .
H(4) H 0.431(3) 0.744(8) 0.702(4) 0.06(2) Uiso 1.00 calc . . .
H(5) H 0.527(3) 0.372(7) 0.697(4) 0.06(2) Uiso 1.00 calc . . .
H(6) H 0.572(3) 0.352(7) 0.798(4) 0.04(2) Uiso 1.00 calc . . .
H(7) H 0.573(3) 0.186(8) 0.654(4) 0.08(2) Uiso 1.00 calc . . .
H(8) H 0.617(3) 0.130(8) 0.758(4) 0.07(2) Uiso 1.00 calc . . .
H(9) H 0.627(3) 0.426(7) 0.689(4) 0.08(3) Uiso 1.00 calc . . .
H(10) H 0.671(3) 0.364(8) 0.786(5) 0.08(3) Uiso 1.00 calc . . .
H(11) H 0.672(4) 0.235(8) 0.634(5) 0.08(3) Uiso 1.00 calc . . .
H(12) H 0.718(4) 0.179(9) 0.738(5) 0.09(3) Uiso 1.00 calc . . .
H(13) H 0.727(4) 0.335(9) 0.703(5) 0.10(3) Uiso 1.00 calc . . .
H(14) H 0.501(3) 0.033(7) 0.667(4) 0.07(2) Uiso 1.00 calc . . .
H(15) H 0.441(3) 0.031(7) 0.680(3) 0.05(2) Uiso 1.00 calc . . .
H(16) H 0.453(3) 0.256(8) 0.567(4) 0.07(2) Uiso 1.00 calc . . .
H(17) H 0.392(3) 0.223(8) 0.574(4) 0.08(3) Uiso 1.00 calc . . .
H(18) H 0.442(3) 0.019(10) 0.498(4) 0.09(3) Uiso 1.00 calc . . .
H(19) H 0.379(3) -0.015(9) 0.507(5) 0.10(3) Uiso 1.00 calc . . .
H(20) H 0.350(4) 0.069(8) 0.359(5) 0.10(3) Uiso 1.00 calc . . .
H(21) H 0.328(4) 0.186(9) 0.405(5) 0.09(3) Uiso 1.00 calc . . .
H(22) H 0.389(4) 0.218(9) 0.396(5) 0.10(3) Uiso 1.00 calc . . .
S(1*) S 0.5146(1) 0.3319(3) 0.4078(2) 0.0806(8) Uani 1.00 d . . .
C(7') C 0.4517(4) 0.2992(8) 0.7603(6) 0.052(3) Uani 1.00 d . . .
C(11') C 0.5337(4) 0.0970(8) 0.8334(5) 0.054(2) Uani 1.00 d . . .
C(1*) C 0.5913(4) 0.3625(9) 0.4146(5) 0.061(3) Uani 1.00 d . . .
C(8') C 0.4037(4) 0.2207(9) 0.7840(6) 0.057(3) Uani 1.00 d . . .
H(5') H 0.473(3) 0.372(7) 0.803(4) 0.06(2) Uiso 1.00 calc . . .
H(6') H 0.428(3) 0.352(7) 0.702(4) 0.04(2) Uiso 1.00 calc . . .
C(12') C 0.5722(4) 0.1756(9) 0.9229(5) 0.056(3) Uani 1.00 d . . .
H(14') H 0.499(3) 0.033(7) 0.833(4) 0.07(2) Uiso 1.00 calc . . .
H(15') H 0.559(3) 0.031(7) 0.820(3) 0.05(2) Uiso 1.00 calc . . .
C(2*) C 0.6397(4) 0.4447(9) 0.4829(5) 0.059(3) Uani 1.00 d . . .
C(6*) C 0.6037(5) 0.3025(10) 0.3486(6) 0.069(3) Uani 1.00 d . . .
C(9') C 0.3517(4) 0.331(1) 0.7749(7) 0.069(3) Uani 1.00 d . . .
H(7') H 0.427(3) 0.186(8) 0.846(4) 0.08(2) Uiso 1.00 calc . . .
H(8') H 0.383(3) 0.130(8) 0.742(4) 0.07(2) Uiso 1.00 calc . . .
C(13') C 0.5953(5) 0.065(1) 1.0010(6) 0.075(3) Uani 1.00 d . . .
H(16') H 0.547(3) 0.256(8) 0.933(4) 0.07(2) Uiso 1.00 calc . . .
H(17') H 0.608(3) 0.223(8) 0.926(4) 0.08(3) Uiso 1.00 calc . . .
C(3*) C 0.6994(4) 0.4600(7) 0.4843(5) 0.061(3) Uani 1.00 d . . .
H(1*) H 0.636(3) 0.488(8) 0.532(3) 0.05(2) Uiso 1.00 calc . . .
C(5*) C 0.6631(5) 0.318(1) 0.3518(6) 0.079(3) Uani 1.00 d . . .
H(4*) H 0.569(3) 0.256(8) 0.298(4) 0.06(2) Uiso 1.00 calc . . .
C(10') C 0.3034(5) 0.262(1) 0.8014(8) 0.084(4) Uani 1.00 d . . .
H(9') H 0.373(3) 0.426(7) 0.811(4) 0.08(3) Uiso 1.00 calc . . .
H(10') H 0.329(3) 0.364(8) 0.714(5) 0.08(3) Uiso 1.00 calc . . .
C(14') C 0.6340(6) 0.139(1) 1.0904(7) 0.084(4) Uani 1.00 d . . .
H(18') H 0.558(3) 0.019(10) 1.002(4) 0.09(3) Uiso 1.00 calc . . .
H(19') H 0.621(3) -0.015(9) 0.993(5) 0.10(3) Uiso 1.00 calc . . .
Cl(1*) Cl 0.7599(1) 0.5639(3) 0.5721(2) 0.1001(9) Uani 1.00 d . . .
C(4*) C 0.7119(5) 0.393(1) 0.4205(7) 0.076(3) Uani 1.00 d . . .
H(3*) H 0.669(3) 0.271(8) 0.302(5) 0.08(3) Uiso 1.00 calc . . .
H(11') H 0.328(4) 0.235(8) 0.866(5) 0.08(3) Uiso 1.00 calc . . .
H(12') H 0.282(4) 0.179(9) 0.762(5) 0.09(3) Uiso 1.00 calc . . .
H(13') H 0.273(4) 0.335(9) 0.797(5) 0.10(3) Uiso 1.00 calc . . .
H(20') H 0.650(4) 0.069(8) 1.141(5) 0.10(3) Uiso 1.00 calc . . .
H(21') H 0.672(4) 0.186(9) 1.095(5) 0.09(3) Uiso 1.00 calc . . .
H(22') H 0.611(4) 0.218(9) 1.104(5) 0.10(3) Uiso 1.00 calc . . .
H(2*) H 0.755(3) 0.409(8) 0.425(4) 0.08(3) Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Au Au -2.013 8.802
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -2 -2
1 -1 -2
-1 -1 -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
S(1) Au(1) S(1) 180.0 1_555 1_555 3_666 yes
Au(1) S(1) C(1) 108.9(3) 1_555 1_555 1_555 yes
C(7) N C(7) 106.9(8) 1_555 1_555 2_656 yes
C(7) N C(11) 110.0(4) 1_555 1_555 1_555 yes
C(7) N C(11) 111.1(5) 1_555 1_555 2_656 yes
C(7) N C(11) 111.1(5) 2_656 1_555 1_555 yes
C(7) N C(11) 110.0(4) 2_656 1_555 2_656 yes
C(11) N C(11) 107.8(8) 1_555 1_555 2_656 yes
S(1) C(1) C(2) 123.4(6) 1_555 1_555 1_555 yes
S(1) C(1) C(6) 118.7(7) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 117.9(8) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 119.6(7) 1_555 1_555 1_555 yes
C(1) C(2) H(1) 123(3) 1_555 1_555 1_555 no
C(3) C(2) H(1) 116(3) 1_555 1_555 1_555 no
Cl(1) C(3) C(2) 118.5(6) 1_555 1_555 1_555 yes
Cl(1) C(3) C(4) 119.8(7) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 121.6(8) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 118.1(9) 1_555 1_555 1_555 yes
C(3) C(4) H(2) 118(4) 1_555 1_555 1_555 no
C(5) C(4) H(2) 123(4) 1_555 1_555 1_555 no
C(4) C(5) C(6) 121.1(9) 1_555 1_555 1_555 yes
C(4) C(5) H(3) 121(4) 1_555 1_555 1_555 no
C(6) C(5) H(3) 117(4) 1_555 1_555 1_555 no
C(1) C(6) C(5) 121.5(9) 1_555 1_555 1_555 yes
C(1) C(6) H(4) 118(4) 1_555 1_555 1_555 no
C(5) C(6) H(4) 119(4) 1_555 1_555 1_555 no
N C(7) C(8) 115.7(6) 1_555 1_555 1_555 yes
N C(7) H(5) 110(4) 1_555 1_555 1_555 no
N C(7) H(6) 106(3) 1_555 1_555 1_555 no
C(8) C(7) H(5) 108(4) 1_555 1_555 1_555 no
C(8) C(7) H(6) 109(3) 1_555 1_555 1_555 no
H(5) C(7) H(6) 106(5) 1_555 1_555 1_555 no
C(7) C(8) C(9) 109.3(6) 1_555 1_555 1_555 yes
C(7) C(8) H(7) 107(4) 1_555 1_555 1_555 no
C(7) C(8) H(8) 111(3) 1_555 1_555 1_555 no
C(9) C(8) H(7) 110(4) 1_555 1_555 1_555 no
C(9) C(8) H(8) 109(3) 1_555 1_555 1_555 no
H(7) C(8) H(8) 108(5) 1_555 1_555 1_555 no
C(8) C(9) C(10) 112.5(8) 1_555 1_555 1_555 yes
C(8) C(9) H(9) 109(4) 1_555 1_555 1_555 no
C(8) C(9) H(10) 109(4) 1_555 1_555 1_555 no
C(10) C(9) H(9) 112(3) 1_555 1_555 1_555 no
C(10) C(9) H(10) 108(4) 1_555 1_555 1_555 no
H(9) C(9) H(10) 104(5) 1_555 1_555 1_555 no
C(9) C(10) H(11) 106(4) 1_555 1_555 1_555 no
C(9) C(10) H(12) 109(4) 1_555 1_555 1_555 no
C(9) C(10) H(13) 109(5) 1_555 1_555 1_555 no
H(11) C(10) H(12) 113(7) 1_555 1_555 1_555 no
H(11) C(10) H(13) 107(6) 1_555 1_555 1_555 no
H(12) C(10) H(13) 110(6) 1_555 1_555 1_555 no
N C(11) C(12) 116.1(6) 1_555 1_555 1_555 yes
N C(11) H(14) 104(3) 1_555 1_555 1_555 no
N C(11) H(15) 105(3) 1_555 1_555 1_555 no
C(12) C(11) H(14) 112(3) 1_555 1_555 1_555 no
C(12) C(11) H(15) 112(3) 1_555 1_555 1_555 no
H(14) C(11) H(15) 104(5) 1_555 1_555 1_555 no
C(11) C(12) C(13) 110.6(7) 1_555 1_555 1_555 yes
C(11) C(12) H(16) 112(3) 1_555 1_555 1_555 no
C(11) C(12) H(17) 112(4) 1_555 1_555 1_555 no
C(13) C(12) H(16) 109(3) 1_555 1_555 1_555 no
C(13) C(12) H(17) 107(4) 1_555 1_555 1_555 no
H(16) C(12) H(17) 104(5) 1_555 1_555 1_555 no
C(12) C(13) C(14) 111.7(9) 1_555 1_555 1_555 yes
C(12) C(13) H(18) 108(4) 1_555 1_555 1_555 no
C(12) C(13) H(19) 110(4) 1_555 1_555 1_555 no
C(14) C(13) H(18) 107(4) 1_555 1_555 1_555 no
C(14) C(13) H(19) 109(4) 1_555 1_555 1_555 no
H(18) C(13) H(19) 108(6) 1_555 1_555 1_555 no
C(13) C(14) H(20) 112(4) 1_555 1_555 1_555 no
C(13) C(14) H(21) 112(4) 1_555 1_555 1_555 no
C(13) C(14) H(22) 114(4) 1_555 1_555 1_555 no
H(20) C(14) H(21) 104(6) 1_555 1_555 1_555 no
H(20) C(14) H(22) 107(6) 1_555 1_555 1_555 no
H(21) C(14) H(22) 105(7) 1_555 1_555 1_555 no
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) S(1) 2.289(2) 1_555 1_555 yes
Au(1) S(1) 2.289(2) 1_555 3_666 yes
Cl(1) C(3) 1.751(7) 1_555 1_555 yes
S(1) C(1) 1.767(8) 1_555 1_555 yes
N C(7) 1.520(8) 1_555 1_555 yes
N C(7) 1.520(8) 1_555 2_656 yes
N C(11) 1.531(8) 1_555 1_555 yes
N C(11) 1.531(8) 1_555 2_656 yes
C(1) C(2) 1.383(10) 1_555 1_555 yes
C(1) C(6) 1.373(10) 1_555 1_555 yes
C(2) C(3) 1.393(9) 1_555 1_555 yes
C(2) H(1) 0.95(5) 1_555 1_555 no
C(3) C(4) 1.367(10) 1_555 1_555 yes
C(4) C(5) 1.36(1) 1_555 1_555 yes
C(4) H(2) 0.98(7) 1_555 1_555 no
C(5) C(6) 1.37(1) 1_555 1_555 yes
C(5) H(3) 1.00(7) 1_555 1_555 no
C(6) H(4) 0.95(6) 1_555 1_555 no
C(7) C(8) 1.528(10) 1_555 1_555 yes
C(7) H(5) 0.92(6) 1_555 1_555 no
C(7) H(6) 0.99(6) 1_555 1_555 no
C(8) C(9) 1.52(1) 1_555 1_555 yes
C(8) H(7) 0.96(6) 1_555 1_555 no
C(8) H(8) 1.03(6) 1_555 1_555 no
C(9) C(10) 1.52(1) 1_555 1_555 yes
C(9) H(9) 1.03(6) 1_555 1_555 no
C(9) H(10) 0.95(7) 1_555 1_555 no
C(10) H(11) 0.99(7) 1_555 1_555 no
C(10) H(12) 0.96(7) 1_555 1_555 no
C(10) H(13) 0.94(8) 1_555 1_555 no
C(11) C(12) 1.51(1) 1_555 1_555 yes
C(11) H(14) 0.99(6) 1_555 1_555 no
C(11) H(15) 0.93(6) 1_555 1_555 no
C(12) C(13) 1.52(1) 1_555 1_555 yes
C(12) H(16) 1.00(7) 1_555 1_555 no
C(12) H(17) 0.92(7) 1_555 1_555 no
C(13) C(14) 1.49(1) 1_555 1_555 yes
C(13) H(18) 0.97(7) 1_555 1_555 no
C(13) H(19) 0.98(7) 1_555 1_555 no
C(14) H(20) 0.97(7) 1_555 1_555 no
C(14) H(21) 0.95(7) 1_555 1_555 no
C(14) H(22) 0.97(8) 1_555 1_555 no
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
_geom_contact_publ_flag
Au(1) H(16) 2.89(7) 1_555 1_555 ?
Au(1) H(16) 2.89(7) 1_555 3_666 ?
Au(1) H(9) 3.22(7) 1_555 1_555 ?
Au(1) H(9) 3.22(7) 1_555 3_666 ?
Au(1) H(5) 3.26(6) 1_555 1_555 ?
Au(1) H(5) 3.26(6) 1_555 3_666 ?
Au(1) H(22) 3.45(8) 1_555 1_555 ?
Au(1) H(22) 3.45(8) 1_555 3_666 ?
Cl(1) H(8) 3.00(6) 1_555 8_454 ?
Cl(1) H(12) 3.14(7) 1_555 8_454 ?
Cl(1) H(21) 3.18(8) 1_555 1_555 ?
Cl(1) H(13) 3.34(8) 1_555 3_666 ?
Cl(1) H(17) 3.40(7) 1_555 7_556 ?
Cl(1) H(10) 3.44(7) 1_555 8_454 ?
Cl(1) H(19) 3.50(7) 1_555 7_556 ?
Cl(1) H(3) 3.59(7) 1_555 7_566 ?
S(1) H(22) 3.04(8) 1_555 3_666 ?
S(1) H(5) 3.07(7) 1_555 1_555 ?
S(1) H(4) 3.13(6) 1_555 2_656 ?
S(1) H(18) 3.44(8) 1_555 1_565 ?
S(1) H(14) 3.45(7) 1_555 1_565 ?
S(1) H(19) 3.60(8) 1_555 1_565 ?
C(1) H(6) 3.11(6) 1_555 2_656 ?
C(1) H(19) 3.32(8) 1_555 1_565 ?
C(1) H(11) 3.43(7) 1_555 3_666 ?
C(1) H(5) 3.46(7) 1_555 1_555 ?
C(2) H(11) 2.94(7) 1_555 3_666 ?
C(2) H(17) 3.10(7) 1_555 1_555 ?
C(2) H(6) 3.27(6) 1_555 2_656 ?
C(2) H(16) 3.29(7) 1_555 1_555 ?
C(2) H(13) 3.41(7) 1_555 3_666 ?
C(2) H(9) 3.59(6) 1_555 3_666 ?
C(2) C(10) 3.59(1) 1_555 3_666 ?
C(3) H(17) 3.40(7) 1_555 1_555 ?
C(3) H(10) 3.44(7) 1_555 2_656 ?
C(3) H(11) 3.50(7) 1_555 3_666 ?
C(3) H(6) 3.56(6) 1_555 2_656 ?
C(3) H(2) 3.58(7) 1_555 7_566 ?
C(3) H(13) 3.58(7) 1_555 3_666 ?
C(4) H(10) 2.94(7) 1_555 2_656 ?
C(4) H(11) 3.45(7) 1_555 5_455 ?
C(4) C(4) 3.51(2) 1_555 7_566 ?
C(4) H(2) 3.56(6) 1_555 7_566 ?
C(4) H(19) 3.57(8) 1_555 7_556 ?
C(5) H(10) 3.09(7) 1_555 2_656 ?
C(5) H(9) 3.35(6) 1_555 2_656 ?
C(5) H(13) 3.41(8) 1_555 5_455 ?
C(5) H(6) 3.50(6) 1_555 2_656 ?
C(6) H(15) 3.12(6) 1_555 1_565 ?
C(6) H(6) 3.19(6) 1_555 2_656 ?
C(6) H(19) 3.41(8) 1_555 1_565 ?
C(8) H(20) 3.37(7) 1_555 3_656 ?
C(9) H(1) 3.40(5) 1_555 3_666 ?
C(10) H(20) 3.15(7) 1_555 3_656 ?
C(10) H(3) 3.17(7) 1_555 5_545 ?
C(10) H(2) 3.17(7) 1_555 5_545 ?
C(10) H(1) 3.18(6) 1_555 3_666 ?
C(10) H(21) 3.41(8) 1_555 8_555 ?
C(11) H(4) 3.38(7) 1_555 1_545 ?
C(12) H(1) 3.47(7) 1_555 1_555 ?
C(13) H(11) 3.40(8) 1_555 3_656 ?
C(13) H(2) 3.42(7) 1_555 7_556 ?
C(14) H(2) 3.42(7) 1_555 7_556 ?
C(14) H(3) 3.43(7) 1_555 4_564 ?
C(14) H(11) 3.45(8) 1_555 3_656 ?
C(14) H(13) 3.46(8) 1_555 8_454 ?
C(14) H(1) 3.47(7) 1_555 1_555 ?
H(1) H(11) 2.72(10) 1_555 3_666 ?
H(1) H(9) 2.78(8) 1_555 3_666 ?
H(1) H(13) 2.98(10) 1_555 3_666 ?
H(1) H(16) 3.01(9) 1_555 1_555 ?
H(1) H(17) 3.02(10) 1_555 1_555 ?
H(1) H(22) 3.1(1) 1_555 1_555 ?
H(1) H(21) 3.1(1) 1_555 1_555 ?
H(2) H(19) 2.7(1) 1_555 7_556 ?
H(2) H(11) 2.67(10) 1_555 5_455 ?
H(2) H(10) 3.01(10) 1_555 2_656 ?
H(2) H(21) 3.1(1) 1_555 7_556 ?
H(2) H(12) 3.17(10) 1_555 5_455 ?
H(2) H(13) 3.22(10) 1_555 5_455 ?
H(2) H(20) 3.2(1) 1_555 7_556 ?
H(3) H(13) 2.7(1) 1_555 5_455 ?
H(3) H(22) 3.0(1) 1_555 4_565 ?
H(3) H(12) 3.1(1) 1_555 5_455 ?
H(3) H(20) 3.09(10) 1_555 4_565 ?
H(3) H(9) 3.18(10) 1_555 2_656 ?
H(3) H(10) 3.3(1) 1_555 2_656 ?
H(3) H(11) 3.4(1) 1_555 5_455 ?
H(3) H(21) 3.58(10) 1_555 4_565 ?
H(4) H(15) 2.62(9) 1_555 1_565 ?
H(4) H(4) 2.9(1) 1_555 2_656 ?
H(4) H(14) 3.26(9) 1_555 1_565 ?
H(4) H(14) 3.27(9) 1_555 2_666 ?
H(4) H(6) 3.51(10) 1_555 2_656 ?
H(7) H(20) 2.98(10) 1_555 3_656 ?
H(7) H(18) 3.02(10) 1_555 3_656 ?
H(8) H(20) 2.99(10) 1_555 3_656 ?
H(9) H(22) 3.4(1) 1_555 3_666 ?
H(10) H(21) 3.3(1) 1_555 8_555 ?
H(11) H(20) 2.8(1) 1_555 3_656 ?
H(11) H(19) 2.9(1) 1_555 3_656 ?
H(11) H(18) 3.4(1) 1_555 3_656 ?
H(12) H(20) 2.8(1) 1_555 3_656 ?
H(12) H(21) 3.0(1) 1_555 8_555 ?
H(12) H(13) 3.31(10) 1_555 6_646 ?
H(12) H(20) 3.6(1) 1_555 8_555 ?
H(13) H(20) 3.0(1) 1_555 8_555 ?
H(13) H(21) 3.1(1) 1_555 8_555 ?
H(18) H(18) 2.7(1) 1_555 3_656 ?
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
Au(1) S(1) C(1) C(2) -16.3(7) 1_555 1_555 1_555 1_555 yes
Au(1) S(1) C(1) C(6) 163.3(6) 1_555 1_555 1_555 1_555 yes
Au(1) S(1) C(1) C(2) 16.3(7) 1_555 3_666 3_666 3_666 yes
Au(1) S(1) C(1) C(6) -163.3(6) 1_555 3_666 3_666 3_666 yes
Cl(1) C(3) C(2) C(1) 179.6(6) 1_555 1_555 1_555 1_555 yes
Cl(1) C(3) C(4) C(5) 177.9(7) 1_555 1_555 1_555 1_555 yes
S(1) C(1) C(2) C(3) -178.4(6) 1_555 1_555 1_555 1_555 yes
S(1) C(1) C(6) C(5) 177.6(7) 1_555 1_555 1_555 1_555 yes
N C(7) C(8) C(9) -169.7(7) 1_555 1_555 1_555 1_555 yes
N C(7) C(8) C(9) -169.7(7) 1_555 2_656 2_656 2_656 yes
N C(11) C(12) C(13) 172.3(7) 1_555 1_555 1_555 1_555 yes
N C(11) C(12) C(13) 172.3(7) 1_555 2_656 2_656 2_656 yes
C(1) C(2) C(3) C(4) 1(1) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(5) C(4) 0(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) C(5) -2(1) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) -3(1) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(6) 1(1) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) 3(1) 1_555 1_555 1_555 1_555 yes
C(7) N C(7) C(8) -172.3(9) 1_555 1_555 2_656 2_656 yes
C(7) N C(11) C(12) -61.0(8) 1_555 1_555 1_555 1_555 yes
C(7) N C(11) C(12) 57.2(8) 1_555 1_555 2_656 2_656 yes
C(7) C(8) C(9) C(10) -177.5(9) 1_555 1_555 1_555 1_555 yes
C(8) C(7) N C(11) -51.6(9) 1_555 1_555 1_555 1_555 yes
C(8) C(7) N C(11) 67.7(8) 1_555 1_555 1_555 2_656 yes
C(11) N C(11) C(12) 177.8(9) 1_555 1_555 2_656 2_656 yes
C(11) C(12) C(13) C(14) 179.6(9) 1_555 1_555 1_555 1_555 yes
