# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_305K_irr_heating
_database_code_depnum_ccdc_archive 'CCDC 1889084'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.287(3)
_cell_length_b                   14.463(4)
_cell_length_c                   23.598(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.111(4)
_cell_angle_gamma                90.0000
_cell_volume                     3792.6(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7656
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.85
_cell_measurement_temperature    305
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    8.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.915

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      305
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            65201
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_av_R_equivalents  0.1349
_diffrn_reflns_theta_max         31.327
_diffrn_reflns_theta_min         1.833
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11282
_reflns_number_gt                7400
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0950
_refine_ls_wR_factor_ref         0.2006
_refine_ls_wR_factor_gt          0.1769
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11282
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0605P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.30
_refine_diff_density_min         -2.65
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2A Au 0.5055(3) 0.1445(2) 0.75749(8) 0.0369(5) Uani 0.909(16) 1 d . . P A 1
Au2B Au 0.4912(11) 0.114(3) 0.7493(9) 0.048(3) Uani 0.091(16) 1 d . . P A 2
Au1 Au 0.00727(3) 0.12719(3) 0.74730(2) 0.03688(16) Uani 1 1 d . . . . .
S1 S -0.1530(4) 0.1336(3) 1.03004(18) 0.0958(16) Uani 1 1 d . . . . .
S2 S -0.0747(3) 0.2307(2) 0.93144(13) 0.0623(9) Uani 1 1 d . . . . .
S3 S -0.0931(3) 0.0320(2) 0.92938(14) 0.0629(9) Uani 1 1 d . . . . .
S4 S 0.0029(3) 0.2423(2) 0.81567(12) 0.0483(7) Uani 1 1 d . . . . .
S5 S -0.0240(3) 0.0142(2) 0.81295(13) 0.0537(8) Uani 1 1 d . . . . .
S6 S 0.0388(3) 0.2398(2) 0.68116(13) 0.0529(8) Uani 1 1 d . . . . .
S7 S 0.0128(3) 0.0115(2) 0.67970(12) 0.0508(8) Uani 1 1 d . . . . .
S8 S 0.1118(3) 0.2191(3) 0.56508(13) 0.0638(9) Uani 1 1 d . . . . .
S9 S 0.0938(3) 0.0202(2) 0.56477(13) 0.0626(9) Uani 1 1 d . . . . .
S10 S 0.1806(5) 0.1142(3) 0.46749(19) 0.1012(17) Uani 1 1 d . . . . .
S11 S 0.3141(4) 0.1108(3) 1.03248(17) 0.0737(11) Uani 1 1 d . . . . .
S12 S 0.2607(3) 0.1294(2) 0.90626(14) 0.0551(8) Uani 1 1 d . . . . .
S13 S 0.5094(3) 0.1158(2) 0.96219(14) 0.0626(10) Uani 1 1 d . . . . .
S14 S 0.3198(3) 0.1392(2) 0.78698(14) 0.0544(8) Uani 1 1 d . . . . .
S15 S 0.6066(3) 0.1257(2) 0.85116(14) 0.0554(9) Uani 1 1 d . . . . .
S16 S 0.4025(3) 0.1722(2) 0.66416(13) 0.0586(9) Uani 1 1 d . . . . .
S17 S 0.6880(3) 0.1381(2) 0.72543(13) 0.0525(8) Uani 1 1 d . . . . .
S18 S 0.4933(3) 0.1655(3) 0.55133(15) 0.0762(11) Uani 1 1 d . . . . .
S19 S 0.7420(3) 0.1392(2) 0.60488(15) 0.0628(9) Uani 1 1 d . . . . .
S20 S 0.6823(5) 0.1512(4) 0.47886(19) 0.1115(18) Uani 1 1 d . . . . .
N1 N 0.4955(10) -0.0925(7) 0.6824(5) 0.064(3) Uani 1 1 d . . . . .
N2 N 0.3209(9) -0.1192(6) 0.7513(4) 0.048(2) Uani 1 1 d . . . . .
C1 C -0.1132(11) 0.1332(9) 0.9661(6) 0.060(4) Uani 1 1 d . . . . .
C2 C -0.0424(9) 0.1785(8) 0.8694(5) 0.045(3) Uani 1 1 d . . . . .
C3 C -0.0512(9) 0.0848(8) 0.8700(5) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.0655(9) 0.1691(8) 0.6235(4) 0.041(3) Uani 1 1 d . . . . .
C5 C 0.0569(9) 0.0755(7) 0.6248(5) 0.042(3) Uani 1 1 d . . . . .
C6 C 0.1352(11) 0.1160(9) 0.5294(5) 0.061(4) Uani 1 1 d . . . . .
C7 C 0.3589(12) 0.1188(7) 0.9698(6) 0.055(3) Uani 1 1 d . . . . .
C8 C 0.3672(10) 0.1326(7) 0.8619(5) 0.046(3) Uani 1 1 d . . . . .
C9 C 0.4821(10) 0.1269(7) 0.8878(5) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.5225(11) 0.1615(8) 0.6263(5) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.6385(9) 0.1462(7) 0.6510(5) 0.044(3) Uani 1 1 d . . . . .
C12 C 0.6405(12) 0.1500(9) 0.5411(6) 0.066(4) Uani 1 1 d . . . . .
C13 C 0.5754(15) -0.0932(11) 0.6447(6) 0.090(5) Uani 1 1 d . . . . .
H13 H 0.547469 -0.086298 0.605469 0.108 Uiso 1 1 calc R U . . .
C14 C 0.6957(14) -0.1041(10) 0.6646(8) 0.087(5) Uani 1 1 d . . . . .
H14 H 0.750931 -0.103720 0.639619 0.104 Uiso 1 1 calc R U . . .
C15 C 0.7322(12) -0.1156(8) 0.7226(7) 0.065(4) Uani 1 1 d . . . . .
H15 H 0.813789 -0.123216 0.736829 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6529(12) -0.1162(8) 0.7606(6) 0.061(4) Uani 1 1 d . . . . .
H16 H 0.680529 -0.124914 0.799720 0.074 Uiso 1 1 calc R U . . .
C17 C 0.5322(11) -0.1039(8) 0.7401(5) 0.053(3) Uani 1 1 d . . . . .
C18 C 0.4380(10) -0.1059(7) 0.7755(5) 0.047(3) Uani 1 1 d . . . . .
C19 C 0.4660(11) -0.0988(9) 0.8344(5) 0.060(3) Uani 1 1 d . . . . .
H19 H 0.545645 -0.091112 0.852310 0.072 Uiso 1 1 calc R U . . .
C20 C 0.3774(14) -0.1029(8) 0.8666(6) 0.068(4) Uani 1 1 d . . . . .
H20 H 0.397307 -0.097487 0.906399 0.082 Uiso 1 1 calc R U . . .
C21 C 0.2595(13) -0.1148(8) 0.8416(6) 0.071(4) Uani 1 1 d . . . . .
H21 H 0.199050 -0.117084 0.863776 0.085 Uiso 1 1 calc R U . . .
C22 C 0.2338(12) -0.1230(8) 0.7839(6) 0.061(4) Uani 1 1 d . . . . .
H22 H 0.154264 -0.131509 0.766029 0.073 Uiso 1 1 calc R U . . .
C23 C 0.2907(11) -0.1323(9) 0.6892(5) 0.064(4) Uani 1 1 d . . . . .
H23A H 0.206379 -0.118202 0.675996 0.077 Uiso 1 1 calc R U . . .
H23B H 0.304294 -0.196267 0.679697 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3653(12) -0.0717(11) 0.6604(6) 0.091(5) Uani 1 1 d . . . . .
H24A H 0.348383 -0.007625 0.668075 0.109 Uiso 1 1 calc R U . . .
H24B H 0.347027 -0.081648 0.619178 0.109 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2A S17 2.318(4) . ?
Au2A S15 2.319(4) . ?
Au2A S14 2.323(4) . ?
Au2A S16 2.338(4) . ?
Au2B S16 2.244(14) . ?
Au2B S14 2.30(2) . ?
Au2B S17 2.411(13) . ?
Au2B S15 2.53(2) . ?
Au1 S7 2.320(3) . ?
Au1 S5 2.322(3) . ?
Au1 S4 2.325(3) . ?
Au1 S6 2.326(3) . ?
S1 C1 1.649(13) . ?
S2 C1 1.724(13) . ?
S2 C2 1.741(10) . ?
S3 C3 1.734(11) . ?
S3 C1 1.735(13) . ?
S4 C2 1.718(11) . ?
S5 C3 1.758(12) . ?
S6 C4 1.769(11) . ?
S7 C5 1.736(11) . ?
S8 C4 1.718(10) . ?
S8 C6 1.755(13) . ?
S9 C6 1.724(13) . ?
S9 C5 1.740(10) . ?
S10 C6 1.632(13) . ?
S11 C7 1.650(14) . ?
S12 C7 1.707(14) . ?
S12 C8 1.728(12) . ?
S13 C9 1.735(12) . ?
S13 C7 1.740(13) . ?
S14 C8 1.758(12) . ?
S15 C9 1.775(12) . ?
S16 C10 1.756(12) . ?
S17 C11 1.752(11) . ?
S18 C12 1.734(14) . ?
S18 C10 1.742(12) . ?
S19 C12 1.731(14) . ?
S19 C11 1.733(11) . ?
S20 C12 1.621(14) . ?
N1 C17 1.363(14) . ?
N1 C13 1.373(15) . ?
N1 C24 1.500(15) . ?
N2 C22 1.352(16) . ?
N2 C18 1.358(14) . ?
N2 C23 1.457(14) . ?
C2 C3 1.359(16) . ?
C4 C5 1.358(15) . ?
C8 C9 1.335(15) . ?
C10 C11 1.355(14) . ?
C13 C14 1.366(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.37(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.463(15) . ?
C18 C19 1.375(15) . ?
C19 C20 1.358(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.348(17) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.461(16) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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
S17 Au2A S15 89.40(14) . . ?
S17 Au2A S14 175.5(2) . . ?
S15 Au2A S14 91.69(11) . . ?
S17 Au2A S16 91.32(11) . . ?
S15 Au2A S16 176.9(2) . . ?
S14 Au2A S16 87.82(14) . . ?
S16 Au2B S14 90.8(7) . . ?
S16 Au2B S17 91.3(5) . . ?
S14 Au2B S17 160(2) . . ?
S16 Au2B S15 154(2) . . ?
S14 Au2B S15 87.1(9) . . ?
S17 Au2B S15 82.6(5) . . ?
S7 Au1 S5 88.65(11) . . ?
S7 Au1 S4 179.47(11) . . ?
S5 Au1 S4 90.98(11) . . ?
S7 Au1 S6 91.03(11) . . ?
S5 Au1 S6 179.68(10) . . ?
S4 Au1 S6 89.34(11) . . ?
C1 S2 C2 98.6(6) . . ?
C3 S3 C1 96.3(6) . . ?
C2 S4 Au1 99.9(4) . . ?
C3 S5 Au1 99.7(4) . . ?
C4 S6 Au1 100.2(4) . . ?
C5 S7 Au1 100.0(4) . . ?
C4 S8 C6 96.9(6) . . ?
C6 S9 C5 98.5(6) . . ?
C7 S12 C8 96.9(6) . . ?
C9 S13 C7 95.6(6) . . ?
C8 S14 Au2B 104.6(5) . . ?
C8 S14 Au2A 99.9(4) . . ?
C9 S15 Au2A 99.4(4) . . ?
C9 S15 Au2B 98.3(6) . . ?
C10 S16 Au2B 99.2(7) . . ?
C10 S16 Au2A 99.4(4) . . ?
C11 S17 Au2A 100.3(4) . . ?
C11 S17 Au2B 95.7(5) . . ?
C12 S18 C10 97.0(6) . . ?
C12 S19 C11 97.1(6) . . ?
C17 N1 C13 121.8(12) . . ?
C17 N1 C24 118.5(11) . . ?
C13 N1 C24 119.6(12) . . ?
C22 N2 C18 121.1(10) . . ?
C22 N2 C23 120.1(10) . . ?
C18 N2 C23 118.7(10) . . ?
S1 C1 S2 124.3(8) . . ?
S1 C1 S3 122.7(8) . . ?
S2 C1 S3 112.8(7) . . ?
C3 C2 S4 125.1(8) . . ?
C3 C2 S2 113.5(8) . . ?
S4 C2 S2 121.4(7) . . ?
C2 C3 S3 118.5(9) . . ?
C2 C3 S5 123.3(8) . . ?
S3 C3 S5 118.2(7) . . ?
C5 C4 S8 118.0(8) . . ?
C5 C4 S6 122.5(8) . . ?
S8 C4 S6 119.4(7) . . ?
C4 C5 S7 125.4(8) . . ?
C4 C5 S9 114.4(8) . . ?
S7 C5 S9 120.2(6) . . ?
S10 C6 S9 125.1(8) . . ?
S10 C6 S8 122.7(8) . . ?
S9 C6 S8 112.0(7) . . ?
S11 C7 S12 122.7(8) . . ?
S11 C7 S13 123.3(8) . . ?
S12 C7 S13 114.0(8) . . ?
C9 C8 S12 116.3(9) . . ?
C9 C8 S14 124.3(9) . . ?
S12 C8 S14 119.3(7) . . ?
C8 C9 S13 117.1(9) . . ?
C8 C9 S15 124.4(9) . . ?
S13 C9 S15 118.5(7) . . ?
C11 C10 S18 116.0(9) . . ?
C11 C10 S16 124.7(9) . . ?
S18 C10 S16 119.2(7) . . ?
C10 C11 S19 116.5(9) . . ?
C10 C11 S17 123.8(9) . . ?
S19 C11 S17 119.6(6) . . ?
S20 C12 S19 122.4(9) . . ?
S20 C12 S18 124.3(9) . . ?
S19 C12 S18 113.3(8) . . ?
C14 C13 N1 120.3(14) . . ?
C14 C13 H13 119.8 . . ?
N1 C13 H13 119.8 . . ?
C13 C14 C15 117.6(15) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
C14 C15 C16 122.5(14) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 119.3(14) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N1 C17 C16 118.4(11) . . ?
N1 C17 C18 116.7(12) . . ?
C16 C17 C18 124.8(12) . . ?
N2 C18 C19 118.1(11) . . ?
N2 C18 C17 120.9(11) . . ?
C19 C18 C17 121.0(11) . . ?
C20 C19 C18 120.0(12) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.4(13) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 117.8(13) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C21 C22 N2 121.5(13) . . ?
C21 C22 H22 119.2 . . ?
N2 C22 H22 119.2 . . ?
N2 C23 C24 109.6(10) . . ?
N2 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
N2 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 N1 109.2(11) . . ?
C23 C24 H24A 109.8 . . ?
N1 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
N1 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?

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
C2 S2 C1 S1 179.1(8) . . . . ?
C2 S2 C1 S3 4.5(8) . . . . ?
C3 S3 C1 S1 -178.8(8) . . . . ?
C3 S3 C1 S2 -4.1(8) . . . . ?
Au1 S4 C2 C3 8.9(10) . . . . ?
Au1 S4 C2 S2 -174.4(6) . . . . ?
C1 S2 C2 C3 -3.1(9) . . . . ?
C1 S2 C2 S4 179.9(7) . . . . ?
S4 C2 C3 S3 177.5(6) . . . . ?
S2 C2 C3 S3 0.6(11) . . . . ?
S4 C2 C3 S5 -3.3(14) . . . . ?
S2 C2 C3 S5 179.8(6) . . . . ?
C1 S3 C3 C2 2.1(10) . . . . ?
C1 S3 C3 S5 -177.1(7) . . . . ?
Au1 S5 C3 C2 -4.5(9) . . . . ?
Au1 S5 C3 S3 174.7(5) . . . . ?
C6 S8 C4 C5 -2.0(9) . . . . ?
C6 S8 C4 S6 174.6(7) . . . . ?
Au1 S6 C4 C5 3.9(9) . . . . ?
Au1 S6 C4 S8 -172.5(5) . . . . ?
S8 C4 C5 S7 179.7(6) . . . . ?
S6 C4 C5 S7 3.2(13) . . . . ?
S8 C4 C5 S9 -0.7(11) . . . . ?
S6 C4 C5 S9 -177.2(6) . . . . ?
Au1 S7 C5 C4 -8.3(9) . . . . ?
Au1 S7 C5 S9 172.2(5) . . . . ?
C6 S9 C5 C4 3.1(9) . . . . ?
C6 S9 C5 S7 -177.3(7) . . . . ?
C5 S9 C6 S10 -179.5(9) . . . . ?
C5 S9 C6 S8 -4.3(8) . . . . ?
C4 S8 C6 S10 179.3(8) . . . . ?
C4 S8 C6 S9 3.9(8) . . . . ?
C8 S12 C7 S11 -179.5(7) . . . . ?
C8 S12 C7 S13 -0.2(7) . . . . ?
C9 S13 C7 S11 179.7(7) . . . . ?
C9 S13 C7 S12 0.4(7) . . . . ?
C7 S12 C8 C9 -0.3(10) . . . . ?
C7 S12 C8 S14 177.7(6) . . . . ?
Au2B S14 C8 C9 8.0(15) . . . . ?
Au2A S14 C8 C9 -3.6(10) . . . . ?
Au2B S14 C8 S12 -169.8(12) . . . . ?
Au2A S14 C8 S12 178.6(5) . . . . ?
S12 C8 C9 S13 0.7(12) . . . . ?
S14 C8 C9 S13 -177.2(6) . . . . ?
S12 C8 C9 S15 178.3(6) . . . . ?
S14 C8 C9 S15 0.4(15) . . . . ?
C7 S13 C9 C8 -0.7(10) . . . . ?
C7 S13 C9 S15 -178.4(6) . . . . ?
Au2A S15 C9 C8 3.0(10) . . . . ?
Au2B S15 C9 C8 -7.6(14) . . . . ?
Au2A S15 C9 S13 -179.4(5) . . . . ?
Au2B S15 C9 S13 170.0(11) . . . . ?
C12 S18 C10 C11 -1.9(11) . . . . ?
C12 S18 C10 S16 -179.1(7) . . . . ?
Au2B S16 C10 C11 -15.2(15) . . . . ?
Au2A S16 C10 C11 -2.9(11) . . . . ?
Au2B S16 C10 S18 161.8(12) . . . . ?
Au2A S16 C10 S18 174.1(6) . . . . ?
S18 C10 C11 S19 3.5(13) . . . . ?
S16 C10 C11 S19 -179.4(7) . . . . ?
S18 C10 C11 S17 -179.2(6) . . . . ?
S16 C10 C11 S17 -2.2(16) . . . . ?
C12 S19 C11 C10 -3.3(10) . . . . ?
C12 S19 C11 S17 179.4(7) . . . . ?
Au2A S17 C11 C10 5.8(11) . . . . ?
Au2B S17 C11 C10 16.8(15) . . . . ?
Au2A S17 C11 S19 -177.0(6) . . . . ?
Au2B S17 C11 S19 -166.1(12) . . . . ?
C11 S19 C12 S20 178.6(9) . . . . ?
C11 S19 C12 S18 1.9(8) . . . . ?
C10 S18 C12 S20 -177.0(9) . . . . ?
C10 S18 C12 S19 -0.4(8) . . . . ?
C17 N1 C13 C14 -1(2) . . . . ?
C24 N1 C13 C14 174.4(13) . . . . ?
N1 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C13 N1 C17 C16 0.1(19) . . . . ?
C24 N1 C17 C16 -175.4(11) . . . . ?
C13 N1 C17 C18 -177.3(12) . . . . ?
C24 N1 C17 C18 7.2(17) . . . . ?
C15 C16 C17 N1 0.8(18) . . . . ?
C15 C16 C17 C18 178.0(11) . . . . ?
C22 N2 C18 C19 1.5(16) . . . . ?
C23 N2 C18 C19 -176.4(10) . . . . ?
C22 N2 C18 C17 178.7(10) . . . . ?
C23 N2 C18 C17 0.7(15) . . . . ?
N1 C17 C18 N2 15.9(16) . . . . ?
C16 C17 C18 N2 -161.3(12) . . . . ?
N1 C17 C18 C19 -167.1(11) . . . . ?
C16 C17 C18 C19 15.7(18) . . . . ?
N2 C18 C19 C20 -1.5(18) . . . . ?
C17 C18 C19 C20 -178.6(11) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 N2 -0.4(19) . . . . ?
C18 N2 C22 C21 -0.6(18) . . . . ?
C23 N2 C22 C21 177.3(11) . . . . ?
C22 N2 C23 C24 143.6(12) . . . . ?
C18 N2 C23 C24 -38.4(15) . . . . ?
N2 C23 C24 N1 57.8(15) . . . . ?
C17 N1 C24 C23 -44.3(17) . . . . ?
C13 N1 C24 C23 140.1(13) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_250K_irr_2
_database_code_depnum_ccdc_archive 'CCDC 1889087'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-01-07 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.253(3)
_cell_length_b                   14.404(4)
_cell_length_c                   23.546(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.391(5)
_cell_angle_gamma                90.0000
_cell_volume                     3753.8(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8474
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      31.02
_cell_measurement_temperature    250
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    8.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.914

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      250
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            67752
_diffrn_reflns_av_R_equivalents  0.1386
_diffrn_reflns_theta_max         31.473
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11407
_reflns_number_gt                8302
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0934
_refine_ls_wR_factor_ref         0.2205
_refine_ls_wR_factor_gt          0.1998
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11407
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0824P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.56
_refine_diff_density_min         -3.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2A Au 1.00615(18) 0.1465(2) 0.25764(10) 0.0317(4) Uani 0.914(17) 1 d . . P A
1
Au2B Au 0.9958(12) 0.115(4) 0.2487(9) 0.049(4) Uani 0.086(17) 1 d . . P A 2
Au1 Au 0.50757(3) 0.12742(3) 0.24757(2) 0.03090(16) Uani 1 1 d . . . . .
S1 S 0.3477(4) 0.1341(3) 0.53068(18) 0.0793(14) Uani 1 1 d . . . . .
S2 S 0.4080(3) 0.0321(2) 0.43005(13) 0.0525(8) Uani 1 1 d . . . . .
S3 S 0.4259(3) 0.2315(2) 0.43237(13) 0.0514(8) Uani 1 1 d . . . . .
S4 S 0.4768(3) 0.0138(2) 0.31318(12) 0.0442(7) Uani 1 1 d . . . . .
S5 S 0.5040(3) 0.24285(19) 0.31606(12) 0.0400(7) Uani 1 1 d . . . . .
S6 S 0.5116(3) 0.0113(2) 0.17970(12) 0.0418(7) Uani 1 1 d . . . . .
S7 S 0.5386(3) 0.2405(2) 0.18127(12) 0.0444(7) Uani 1 1 d . . . . .
S8 S 0.5928(3) 0.0198(2) 0.06481(13) 0.0515(8) Uani 1 1 d . . . . .
S9 S 0.6119(3) 0.2191(3) 0.06519(13) 0.0555(9) Uani 1 1 d . . . . .
S10 S 0.6809(5) 0.1139(3) -0.03256(19) 0.0859(15) Uani 1 1 d . . . . .
S11 S 0.8145(4) 0.1100(3) 0.53248(16) 0.0621(10) Uani 1 1 d . . . . .
S12 S 0.7611(3) 0.1299(2) 0.40599(14) 0.0471(8) Uani 1 1 d . . . . .
S13 S 1.0102(3) 0.1164(2) 0.46264(14) 0.0512(8) Uani 1 1 d . . . . .
S14 S 0.8209(3) 0.1406(2) 0.28677(14) 0.0457(7) Uani 1 1 d . . . . .
S15 S 1.1082(3) 0.1273(2) 0.35156(13) 0.0475(8) Uani 1 1 d . . . . .
S16 S 0.9029(3) 0.1763(2) 0.16457(13) 0.0485(8) Uani 1 1 d . . . . .
S17 S 1.1900(3) 0.1397(2) 0.22558(14) 0.0454(7) Uani 1 1 d . . . . .
S18 S 0.9933(3) 0.1693(3) 0.05120(15) 0.0611(10) Uani 1 1 d . . . . .
S19 S 1.2425(3) 0.1413(2) 0.10493(15) 0.0525(8) Uani 1 1 d . . . . .
S20 S 1.1822(4) 0.1538(4) -0.02164(19) 0.0873(15) Uani 1 1 d . . . . .
N1 N 0.8191(9) -0.1174(6) 0.2513(4) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.9926(9) -0.0893(7) 0.1812(4) 0.052(3) Uani 1 1 d . . . . .
C1 C 0.3901(13) 0.1326(9) 0.4665(6) 0.056(4) Uani 1 1 d . . . . .
C2 C 0.4489(9) 0.0858(8) 0.3699(5) 0.038(3) Uani 1 1 d . . . . .
C3 C 0.4593(9) 0.1782(8) 0.3709(4) 0.035(2) Uani 1 1 d . . . . .
C4 C 0.5569(9) 0.0756(8) 0.1247(4) 0.039(3) Uani 1 1 d . . . . .
C5 C 0.5648(9) 0.1704(8) 0.1244(5) 0.039(3) Uani 1 1 d . . . . .
C6 C 0.6358(13) 0.1155(10) 0.0307(5) 0.059(4) Uani 1 1 d . . . . .
C7 C 0.8599(12) 0.1176(8) 0.4702(6) 0.047(3) Uani 1 1 d . . . . .
C8 C 0.8676(10) 0.1340(7) 0.3611(5) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.9854(10) 0.1264(7) 0.3883(5) 0.037(3) Uani 1 1 d . . . . .
C10 C 1.0231(10) 0.1654(8) 0.1264(5) 0.043(3) Uani 1 1 d . . . . .
C11 C 1.1389(9) 0.1507(8) 0.1516(5) 0.042(3) Uani 1 1 d . . . . .
C12 C 1.1397(12) 0.1545(10) 0.0404(5) 0.056(4) Uani 1 1 d . . . . .
C13 C 0.7336(12) -0.1229(8) 0.2831(6) 0.050(3) Uani 1 1 d . . . . .
H13 H 0.6531 -0.1324 0.2648 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7595(12) -0.1151(8) 0.3409(6) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.6985 -0.1200 0.3632 0.067 Uiso 1 1 calc R U . . .
C15 C 0.8789(12) -0.0997(9) 0.3668(5) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.8981 -0.0914 0.4070 0.068 Uiso 1 1 calc R U . . .
C16 C 0.9678(11) -0.0965(8) 0.3354(5) 0.047(3) Uani 1 1 d . . . . .
H16 H 1.0490 -0.0892 0.3532 0.057 Uiso 1 1 calc R U . . .
C17 C 0.9353(11) -0.1043(7) 0.2757(5) 0.040(3) Uani 1 1 d . . . . .
C18 C 1.0302(12) -0.1017(9) 0.2392(5) 0.049(3) Uani 1 1 d . . . . .
C19 C 1.1535(11) -0.1147(8) 0.2605(6) 0.049(3) Uani 1 1 d . . . . .
H19 H 1.1823 -0.1234 0.3002 0.059 Uiso 1 1 calc R U . . .
C20 C 1.2320(13) -0.1144(9) 0.2211(7) 0.060(4) Uani 1 1 d . . . . .
H20 H 1.3150 -0.1236 0.2345 0.072 Uiso 1 1 calc R U . . .
C21 C 1.1921(13) -0.1009(10) 0.1634(7) 0.071(4) Uani 1 1 d . . . . .
H21 H 1.2468 -0.1004 0.1376 0.086 Uiso 1 1 calc R U . . .
C22 C 1.0711(13) -0.0882(10) 0.1438(6) 0.068(4) Uani 1 1 d . . . . .
H22 H 1.0423 -0.0787 0.1042 0.082 Uiso 1 1 calc R U . . .
C23 C 0.8627(11) -0.0678(9) 0.1595(5) 0.060(4) Uani 1 1 d . . . . .
H23A H 0.8437 -0.0754 0.1175 0.073 Uiso 1 1 calc R U . . .
H23B H 0.8452 -0.0035 0.1689 0.073 Uiso 1 1 calc R U . . .
C24 C 0.7891(11) -0.1331(8) 0.1880(6) 0.053(3) Uani 1 1 d . . . . .
H24A H 0.8073 -0.1974 0.1789 0.064 Uiso 1 1 calc R U . . .
H24B H 0.7028 -0.1219 0.1740 0.064 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2A S14 2.311(3) . ?
Au2A S15 2.317(4) . ?
Au2A S16 2.328(4) . ?
Au2A S17 2.328(3) . ?
Au2B S16 2.247(16) . ?
Au2B S14 2.33(2) . ?
Au2B S17 2.372(14) . ?
Au2B S15 2.53(2) . ?
Au1 S4 2.319(3) . ?
Au1 S6 2.319(3) . ?
Au1 S5 2.322(3) . ?
Au1 S7 2.326(3) . ?
S1 C1 1.665(13) . ?
S2 C1 1.713(14) . ?
S2 C2 1.748(11) . ?
S3 C1 1.718(13) . ?
S3 C3 1.740(11) . ?
S4 C2 1.762(12) . ?
S5 C3 1.738(11) . ?
S6 C4 1.741(11) . ?
S7 C5 1.744(12) . ?
S8 C6 1.708(14) . ?
S8 C4 1.733(10) . ?
S9 C5 1.727(10) . ?
S9 C6 1.744(14) . ?
S10 C6 1.659(13) . ?
S11 C7 1.640(14) . ?
S12 C7 1.717(14) . ?
S12 C8 1.736(11) . ?
S13 C7 1.733(13) . ?
S13 C9 1.729(12) . ?
S14 C8 1.737(13) . ?
S15 C9 1.758(11) . ?
S16 C10 1.762(11) . ?
S17 C11 1.741(12) . ?
S18 C12 1.725(13) . ?
S18 C10 1.742(12) . ?
S19 C11 1.746(11) . ?
S19 C12 1.746(14) . ?
S20 C12 1.617(13) . ?
N1 C13 1.323(15) . ?
N1 C17 1.343(14) . ?
N1 C24 1.485(15) . ?
N2 C22 1.356(15) . ?
N2 C18 1.366(14) . ?
N2 C23 1.491(14) . ?
C2 C3 1.335(16) . ?
C4 C5 1.368(17) . ?
C8 C9 1.368(15) . ?
C10 C11 1.347(14) . ?
C13 C14 1.345(17) . ?
C13 H13 0.9400 . ?
C14 C15 1.390(17) . ?
C14 H14 0.9400 . ?
C15 C16 1.347(16) . ?
C15 H15 0.9400 . ?
C16 C17 1.393(15) . ?
C16 H16 0.9400 . ?
C17 C18 1.487(16) . ?
C18 C19 1.400(16) . ?
C19 C20 1.393(18) . ?
C19 H19 0.9400 . ?
C20 C21 1.36(2) . ?
C20 H20 0.9400 . ?
C21 C22 1.369(18) . ?
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
C23 C24 1.490(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?

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
S14 Au2A S15 91.77(12) . . ?
S14 Au2A S16 87.85(13) . . ?
S15 Au2A S16 176.2(2) . . ?
S14 Au2A S17 175.2(2) . . ?
S15 Au2A S17 89.31(13) . . ?
S16 Au2A S17 91.39(12) . . ?
S16 Au2B S14 89.2(7) . . ?
S16 Au2B S17 92.3(6) . . ?
S14 Au2B S17 160(3) . . ?
S16 Au2B S15 153(3) . . ?
S14 Au2B S15 86.1(8) . . ?
S17 Au2B S15 83.5(6) . . ?
S4 Au1 S6 88.52(11) . . ?
S4 Au1 S5 91.09(11) . . ?
S6 Au1 S5 179.57(10) . . ?
S4 Au1 S7 179.58(10) . . ?
S6 Au1 S7 91.06(11) . . ?
S5 Au1 S7 89.33(11) . . ?
C1 S2 C2 96.0(6) . . ?
C1 S3 C3 97.3(6) . . ?
C2 S4 Au1 99.1(4) . . ?
C3 S5 Au1 100.1(4) . . ?
C4 S6 Au1 100.0(4) . . ?
C5 S7 Au1 100.2(4) . . ?
C6 S8 C4 97.8(6) . . ?
C5 S9 C6 97.1(6) . . ?
C7 S12 C8 97.5(6) . . ?
C7 S13 C9 97.0(6) . . ?
C8 S14 Au2A 100.1(4) . . ?
C8 S14 Au2B 104.8(5) . . ?
C9 S15 Au2A 99.9(4) . . ?
C9 S15 Au2B 99.7(5) . . ?
C10 S16 Au2B 97.9(6) . . ?
C10 S16 Au2A 99.5(4) . . ?
C11 S17 Au2A 99.7(4) . . ?
C11 S17 Au2B 95.3(6) . . ?
C12 S18 C10 97.6(6) . . ?
C11 S19 C12 97.3(6) . . ?
C13 N1 C17 121.2(10) . . ?
C13 N1 C24 120.1(10) . . ?
C17 N1 C24 118.5(10) . . ?
C22 N2 C18 122.1(12) . . ?
C22 N2 C23 119.2(11) . . ?
C18 N2 C23 118.5(10) . . ?
S1 C1 S2 123.0(8) . . ?
S1 C1 S3 122.9(8) . . ?
S2 C1 S3 114.1(7) . . ?
C3 C2 S2 117.5(9) . . ?
C3 C2 S4 124.9(8) . . ?
S2 C2 S4 117.6(7) . . ?
C2 C3 S5 123.9(8) . . ?
C2 C3 S3 115.0(8) . . ?
S5 C3 S3 121.1(6) . . ?
C5 C4 S8 115.7(8) . . ?
C5 C4 S6 124.2(8) . . ?
S8 C4 S6 120.1(7) . . ?
C4 C5 S9 116.1(8) . . ?
C4 C5 S7 123.6(8) . . ?
S9 C5 S7 120.2(7) . . ?
S10 C6 S8 124.8(9) . . ?
S10 C6 S9 121.9(9) . . ?
S8 C6 S9 113.0(7) . . ?
S11 C7 S12 122.5(8) . . ?
S11 C7 S13 123.9(8) . . ?
S12 C7 S13 113.5(8) . . ?
C9 C8 S12 115.5(9) . . ?
C9 C8 S14 124.5(9) . . ?
S12 C8 S14 119.9(7) . . ?
C8 C9 S13 116.5(9) . . ?
C8 C9 S15 123.5(9) . . ?
S13 C9 S15 120.1(7) . . ?
C11 C10 S18 116.6(9) . . ?
C11 C10 S16 124.0(9) . . ?
S18 C10 S16 119.4(7) . . ?
C10 C11 S19 115.9(9) . . ?
C10 C11 S17 125.1(9) . . ?
S19 C11 S17 119.0(6) . . ?
S20 C12 S18 125.5(9) . . ?
S20 C12 S19 121.9(8) . . ?
S18 C12 S19 112.7(7) . . ?
N1 C13 C14 121.4(12) . . ?
N1 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 118.3(13) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 121.2(12) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 117.8(12) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
N1 C17 C16 120.1(11) . . ?
N1 C17 C18 120.2(11) . . ?
C16 C17 C18 119.7(11) . . ?
N2 C18 C19 119.0(12) . . ?
N2 C18 C17 117.1(11) . . ?
C19 C18 C17 123.9(12) . . ?
C18 C19 C20 117.8(13) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C21 C20 C19 122.0(14) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 119.0(14) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N2 C22 C21 120.2(13) . . ?
N2 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
N2 C23 C24 107.8(10) . . ?
N2 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
N2 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C23 C24 N1 108.1(10) . . ?
C23 C24 H24A 110.1 . . ?
N1 C24 H24A 110.1 . . ?
C23 C24 H24B 110.1 . . ?
N1 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?

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
C2 S2 C1 S1 179.3(9) . . . . ?
C2 S2 C1 S3 -3.3(9) . . . . ?
C3 S3 C1 S1 -179.9(9) . . . . ?
C3 S3 C1 S2 2.7(9) . . . . ?
C1 S2 C2 C3 3.1(10) . . . . ?
C1 S2 C2 S4 -178.4(7) . . . . ?
Au1 S4 C2 C3 -6.3(9) . . . . ?
Au1 S4 C2 S2 175.3(5) . . . . ?
S2 C2 C3 S5 177.8(6) . . . . ?
S4 C2 C3 S5 -0.6(13) . . . . ?
S2 C2 C3 S3 -1.7(11) . . . . ?
S4 C2 C3 S3 179.9(6) . . . . ?
Au1 S5 C3 C2 7.2(9) . . . . ?
Au1 S5 C3 S3 -173.4(5) . . . . ?
C1 S3 C3 C2 -0.6(9) . . . . ?
C1 S3 C3 S5 179.9(7) . . . . ?
C6 S8 C4 C5 4.1(9) . . . . ?
C6 S8 C4 S6 -176.9(7) . . . . ?
Au1 S6 C4 C5 -8.9(9) . . . . ?
Au1 S6 C4 S8 172.2(5) . . . . ?
S8 C4 C5 S9 -1.1(11) . . . . ?
S6 C4 C5 S9 180.0(6) . . . . ?
S8 C4 C5 S7 -177.4(6) . . . . ?
S6 C4 C5 S7 3.7(13) . . . . ?
C6 S9 C5 C4 -2.4(10) . . . . ?
C6 S9 C5 S7 174.1(7) . . . . ?
Au1 S7 C5 C4 4.0(9) . . . . ?
Au1 S7 C5 S9 -172.2(6) . . . . ?
C4 S8 C6 S10 -178.8(9) . . . . ?
C4 S8 C6 S9 -5.5(9) . . . . ?
C5 S9 C6 S10 178.5(9) . . . . ?
C5 S9 C6 S8 5.0(9) . . . . ?
C8 S12 C7 S11 179.7(8) . . . . ?
C8 S12 C7 S13 0.8(7) . . . . ?
C9 S13 C7 S11 179.8(8) . . . . ?
C9 S13 C7 S12 -1.3(7) . . . . ?
C7 S12 C8 C9 0.3(9) . . . . ?
C7 S12 C8 S14 176.8(7) . . . . ?
Au2A S14 C8 C9 -5.0(10) . . . . ?
Au2B S14 C8 C9 6.8(17) . . . . ?
Au2A S14 C8 S12 178.8(6) . . . . ?
Au2B S14 C8 S12 -169.4(15) . . . . ?
S12 C8 C9 S13 -1.3(12) . . . . ?
S14 C8 C9 S13 -177.6(6) . . . . ?
S12 C8 C9 S15 179.2(6) . . . . ?
S14 C8 C9 S15 2.9(14) . . . . ?
C7 S13 C9 C8 1.6(9) . . . . ?
C7 S13 C9 S15 -178.9(7) . . . . ?
Au2A S15 C9 C8 1.1(10) . . . . ?
Au2B S15 C9 C8 -9.9(16) . . . . ?
Au2A S15 C9 S13 -178.4(5) . . . . ?
Au2B S15 C9 S13 170.6(13) . . . . ?
C12 S18 C10 C11 -1.8(11) . . . . ?
C12 S18 C10 S16 -179.5(8) . . . . ?
Au2B S16 C10 C11 -16.7(18) . . . . ?
Au2A S16 C10 C11 -4.2(12) . . . . ?
Au2B S16 C10 S18 160.8(15) . . . . ?
Au2A S16 C10 S18 173.3(6) . . . . ?
S18 C10 C11 S19 1.9(14) . . . . ?
S16 C10 C11 S19 179.4(7) . . . . ?
S18 C10 C11 S17 -177.4(7) . . . . ?
S16 C10 C11 S17 0.1(17) . . . . ?
C12 S19 C11 C10 -1.0(11) . . . . ?
C12 S19 C11 S17 178.4(7) . . . . ?
Au2A S17 C11 C10 4.0(12) . . . . ?
Au2B S17 C11 C10 15.5(17) . . . . ?
Au2A S17 C11 S19 -175.3(6) . . . . ?
Au2B S17 C11 S19 -163.8(15) . . . . ?
C10 S18 C12 S20 -178.1(10) . . . . ?
C10 S18 C12 S19 1.0(9) . . . . ?
C11 S19 C12 S20 179.0(9) . . . . ?
C11 S19 C12 S18 -0.2(9) . . . . ?
C17 N1 C13 C14 0.3(17) . . . . ?
C24 N1 C13 C14 175.5(11) . . . . ?
N1 C13 C14 C15 0.9(19) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
C14 C15 C16 C17 3.2(19) . . . . ?
C13 N1 C17 C16 0.2(16) . . . . ?
C24 N1 C17 C16 -175.1(10) . . . . ?
C13 N1 C17 C18 177.9(10) . . . . ?
C24 N1 C17 C18 2.5(15) . . . . ?
C15 C16 C17 N1 -2.0(17) . . . . ?
C15 C16 C17 C18 -179.6(11) . . . . ?
C22 N2 C18 C19 -0.7(19) . . . . ?
C23 N2 C18 C19 -175.0(11) . . . . ?
C22 N2 C18 C17 -178.3(11) . . . . ?
C23 N2 C18 C17 7.4(16) . . . . ?
N1 C17 C18 N2 16.2(16) . . . . ?
C16 C17 C18 N2 -166.1(11) . . . . ?
N1 C17 C18 C19 -161.2(12) . . . . ?
C16 C17 C18 C19 16.4(17) . . . . ?
N2 C18 C19 C20 0.0(18) . . . . ?
C17 C18 C19 C20 177.4(11) . . . . ?
C18 C19 C20 C21 0.6(19) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C18 N2 C22 C21 1(2) . . . . ?
C23 N2 C22 C21 175.1(12) . . . . ?
C20 C21 C22 N2 0(2) . . . . ?
C22 N2 C23 C24 139.4(12) . . . . ?
C18 N2 C23 C24 -46.2(15) . . . . ?
N2 C23 C24 N1 61.1(13) . . . . ?
C13 N1 C24 C23 142.9(11) . . . . ?
C17 N1 C24 C23 -41.8(14) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_preparation       'photo-responsive molecular structure'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UV_150K
_database_code_depnum_ccdc_archive 'CCDC 1889103'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2123(3)
_cell_length_b                   14.3203(3)
_cell_length_c                   23.4772(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.762(2)
_cell_angle_gamma                90.0000
_cell_volume                     3703.28(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23839
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.99
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_T_max  0.913

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            60214
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8928
_reflns_number_gt                7250
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1034
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8928
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0470P)²+12.4374P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         2.25
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.50683(12) 0.64963(11) 0.25771(6) 0.0140(4) Uani 0.83(2) 1 d . . P A 1
Au3 Au 0.5031(9) 0.624(3) 0.2523(7) 0.045(3) Uani 0.17(2) 1 d . . P A 2
Au1 Au 0.00732(2) 0.62809(2) 0.24798(2) 0.01524(9) Uani 1 1 d . . . . .
S1 S -0.1516(2) 0.63431(18) 0.53159(10) 0.0479(6) Uani 1 1 d . . . . .
S2 S -0.09168(17) 0.53129(14) 0.43074(8) 0.0290(4) Uani 1 1 d . . . . .
S3 S -0.07309(17) 0.73254(14) 0.43312(8) 0.0297(4) Uani 1 1 d . . . . .
S4 S -0.02301(16) 0.51379(12) 0.31360(8) 0.0242(4) Uani 1 1 d . . . . .
S5 S 0.00540(16) 0.74393(12) 0.31703(7) 0.0219(4) Uani 1 1 d . . . . .
S6 S 0.00994(16) 0.51109(12) 0.17983(7) 0.0228(4) Uani 1 1 d . . . . .
S7 S 0.03738(17) 0.74229(12) 0.18157(8) 0.0248(4) Uani 1 1 d . . . . .
S8 S 0.09126(17) 0.51967(15) 0.06455(8) 0.0305(4) Uani 1 1 d . . . . .
S9 S 0.11147(18) 0.72081(15) 0.06549(8) 0.0329(5) Uani 1 1 d . . . . .
S10 S 0.1808(2) 0.6143(2) -0.03222(10) 0.0543(7) Uani 1 1 d . . . . .
S11 S 0.31464(19) 0.60853(17) 0.53261(9) 0.0377(5) Uani 1 1 d . . . . .
S12 S 0.51074(17) 0.61537(15) 0.46300(8) 0.0310(5) Uani 1 1 d . . . . .
S13 S 0.26048(16) 0.62996(13) 0.40546(8) 0.0259(4) Uani 1 1 d . . . . .
S14 S 0.60967(16) 0.62842(14) 0.35206(8) 0.0271(4) Uani 1 1 d . . . . .
S15 S 0.32027(16) 0.64259(14) 0.28610(8) 0.0255(4) Uani 1 1 d . . . . .
S16 S 0.69109(16) 0.64126(13) 0.22596(8) 0.0256(4) Uani 1 1 d . . . . .
S17 S 0.40311(16) 0.68128(14) 0.16413(8) 0.0276(4) Uani 1 1 d . . . . .
S18 S 0.74329(17) 0.64260(14) 0.10474(9) 0.0305(4) Uani 1 1 d . . . . .
S19 S 0.49270(18) 0.67441(16) 0.05068(9) 0.0367(5) Uani 1 1 d . . . . .
S20 S 0.6815(2) 0.6575(2) -0.02259(10) 0.0498(6) Uani 1 1 d . . . . .
N1 N 0.4917(6) 0.4173(5) 0.1804(3) 0.0340(15) Uani 1 1 d . . . . .
N2 N 0.3188(5) 0.3834(4) 0.2499(3) 0.0232(13) Uani 1 1 d . . . . .
C1 C -0.1094(7) 0.6328(6) 0.4680(3) 0.0307(18) Uani 1 1 d . . . . .
C2 C -0.0496(6) 0.5841(5) 0.3707(3) 0.0180(14) Uani 1 1 d . . . . .
C3 C -0.0409(6) 0.6774(5) 0.3713(3) 0.0185(14) Uani 1 1 d . . . . .
C4 C 0.0542(6) 0.5769(5) 0.1245(3) 0.0199(14) Uani 1 1 d . . . . .
C5 C 0.0651(6) 0.6709(5) 0.1251(3) 0.0202(15) Uani 1 1 d . . . . .
C6 C 0.1341(7) 0.6183(6) 0.0302(3) 0.036(2) Uani 1 1 d . . . . .
C7 C 0.3598(7) 0.6173(5) 0.4703(3) 0.0254(16) Uani 1 1 d . . . . .
C8 C 0.4858(7) 0.6279(5) 0.3879(3) 0.0227(15) Uani 1 1 d . . . . .
C9 C 0.3686(6) 0.6345(5) 0.3610(3) 0.0213(15) Uani 1 1 d . . . . .
C10 C 0.6385(6) 0.6526(5) 0.1514(3) 0.0247(16) Uani 1 1 d . . . . .
C11 C 0.5224(7) 0.6678(5) 0.1266(3) 0.0259(16) Uani 1 1 d . . . . .
C12 C 0.6399(7) 0.6572(6) 0.0404(3) 0.0306(18) Uani 1 1 d . . . . .
C13 C 0.2327(7) 0.3774(5) 0.2817(4) 0.0310(18) Uani 1 1 d . . . . .
H13 H 0.1512 0.3671 0.2628 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2580(8) 0.3855(5) 0.3402(3) 0.0329(18) Uani 1 1 d . . . . .
H14 H 0.1953 0.3810 0.3623 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3762(8) 0.4005(6) 0.3669(4) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.3960 0.4064 0.4079 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4668(7) 0.4071(5) 0.3343(3) 0.0284(17) Uani 1 1 d . . . . .
H16 H 0.5487 0.4172 0.3527 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4372(6) 0.3990(5) 0.2748(3) 0.0232(15) Uani 1 1 d . . . . .
C18 C 0.5295(7) 0.4012(5) 0.2377(3) 0.0240(15) Uani 1 1 d . . . . .
C19 C 0.6521(7) 0.3864(5) 0.2583(3) 0.0283(17) Uani 1 1 d . . . . .
H19 H 0.6803 0.3754 0.2985 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7321(8) 0.3874(5) 0.2214(4) 0.0341(19) Uani 1 1 d . . . . .
H20 H 0.8161 0.3779 0.2360 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6925(8) 0.4022(6) 0.1630(4) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.7487 0.4019 0.1373 0.052 Uiso 1 1 calc R U . . .
C22 C 0.5710(8) 0.4176(6) 0.1421(4) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.5423 0.4282 0.1020 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3617(7) 0.4369(5) 0.1582(3) 0.0337(18) Uani 1 1 d . . . . .
H23A H 0.3430 0.4289 0.1156 0.040 Uiso 1 1 calc R U . . .
H23B H 0.3426 0.5021 0.1673 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2866(7) 0.3697(5) 0.1868(3) 0.0294(17) Uani 1 1 d . . . . .
H24A H 0.1990 0.3820 0.1731 0.035 Uiso 1 1 calc R U . . .
H24B H 0.3038 0.3046 0.1767 0.035 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2 S15 2.313(2) . ?
Au2 S14 2.318(2) . ?
Au2 S16 2.327(2) . ?
Au2 S17 2.330(2) . ?
Au3 S17 2.310(8) . ?
Au3 S16 2.317(9) . ?
Au3 S15 2.347(10) . ?
Au3 S14 2.423(17) . ?
Au1 S4 2.3159(17) . ?
Au1 S6 2.3207(17) . ?
Au1 S5 2.3223(17) . ?
Au1 S7 2.3271(18) . ?
S1 C1 1.649(8) . ?
S2 C1 1.727(8) . ?
S2 C2 1.741(6) . ?
S3 C1 1.731(8) . ?
S3 C3 1.749(6) . ?
S4 C2 1.745(7) . ?
S5 C3 1.745(7) . ?
S6 C4 1.749(7) . ?
S7 C5 1.748(7) . ?
S8 C6 1.738(9) . ?
S8 C4 1.745(7) . ?
S9 C6 1.726(8) . ?
S9 C5 1.735(6) . ?
S10 C6 1.648(8) . ?
S11 C7 1.639(8) . ?
S12 C7 1.733(7) . ?
S12 C8 1.742(7) . ?
S13 C7 1.720(8) . ?
S13 C9 1.742(7) . ?
S14 C8 1.753(7) . ?
S15 C9 1.746(7) . ?
S16 C10 1.746(7) . ?
S17 C11 1.744(7) . ?
S18 C12 1.737(8) . ?
S18 C10 1.756(7) . ?
S19 C12 1.730(8) . ?
S19 C11 1.754(7) . ?
S20 C12 1.631(7) . ?
N1 C18 1.352(9) . ?
N1 C22 1.376(10) . ?
N1 C23 1.481(9) . ?
N2 C13 1.327(10) . ?
N2 C17 1.366(9) . ?
N2 C24 1.472(9) . ?
C2 C3 1.340(10) . ?
C4 C5 1.352(10) . ?
C8 C9 1.350(10) . ?
C10 C11 1.341(10) . ?
C13 C14 1.356(11) . ?
C14 C15 1.373(11) . ?
C15 C16 1.385(10) . ?
C16 C17 1.378(10) . ?
C17 C18 1.473(10) . ?
C18 C19 1.385(10) . ?
C19 C20 1.359(11) . ?
C20 C21 1.376(12) . ?
C21 C22 1.377(12) . ?
C23 C24 1.516(10) . ?

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
S15 Au2 S14 91.96(8) . . ?
S15 Au2 S16 174.23(11) . . ?
S14 Au2 S16 89.22(8) . . ?
S15 Au2 S17 87.77(8) . . ?
S14 Au2 S17 176.29(11) . . ?
S16 Au2 S17 91.41(8) . . ?
S17 Au3 S16 92.2(3) . . ?
S17 Au3 S15 87.5(3) . . ?
S16 Au3 S15 167(2) . . ?
S17 Au3 S14 158(2) . . ?
S16 Au3 S14 86.9(5) . . ?
S15 Au3 S14 88.5(6) . . ?
S4 Au1 S6 88.32(6) . . ?
S4 Au1 S5 91.08(6) . . ?
S6 Au1 S5 179.34(6) . . ?
S4 Au1 S7 179.64(6) . . ?
S6 Au1 S7 91.34(6) . . ?
S5 Au1 S7 89.26(6) . . ?
C1 S2 C2 96.8(4) . . ?
C1 S3 C3 97.1(4) . . ?
C2 S4 Au1 99.8(2) . . ?
C3 S5 Au1 99.3(2) . . ?
C4 S6 Au1 99.5(2) . . ?
C5 S7 Au1 99.5(2) . . ?
C6 S8 C4 96.9(4) . . ?
C6 S9 C5 97.4(4) . . ?
C7 S12 C8 97.1(4) . . ?
C7 S13 C9 97.2(3) . . ?
C8 S14 Au2 99.3(3) . . ?
C8 S14 Au3 99.9(3) . . ?
C9 S15 Au2 99.6(2) . . ?
C9 S15 Au3 102.0(4) . . ?
C10 S16 Au3 97.1(4) . . ?
C10 S16 Au2 99.3(2) . . ?
C11 S17 Au3 97.1(4) . . ?
C11 S17 Au2 99.2(3) . . ?
C12 S18 C10 96.8(4) . . ?
C12 S19 C11 97.4(4) . . ?
C18 N1 C22 121.9(7) . . ?
C18 N1 C23 119.2(6) . . ?
C22 N1 C23 118.9(7) . . ?
C13 N2 C17 121.4(6) . . ?
C13 N2 C24 119.3(6) . . ?
C17 N2 C24 119.3(6) . . ?
S1 C1 S2 123.3(5) . . ?
S1 C1 S3 123.4(5) . . ?
S2 C1 S3 113.3(4) . . ?
C3 C2 S2 117.1(5) . . ?
C3 C2 S4 124.1(5) . . ?
S2 C2 S4 118.8(4) . . ?
C2 C3 S5 124.6(5) . . ?
C2 C3 S3 115.7(5) . . ?
S5 C3 S3 119.7(4) . . ?
C5 C4 S8 116.1(5) . . ?
C5 C4 S6 124.6(5) . . ?
S8 C4 S6 119.3(4) . . ?
C4 C5 S9 116.3(5) . . ?
C4 C5 S7 124.1(5) . . ?
S9 C5 S7 119.6(4) . . ?
S10 C6 S9 123.8(5) . . ?
S10 C6 S8 123.0(5) . . ?
S9 C6 S8 113.0(4) . . ?
S11 C7 S13 122.8(4) . . ?
S11 C7 S12 123.9(5) . . ?
S13 C7 S12 113.4(4) . . ?
C9 C8 S12 116.0(5) . . ?
C9 C8 S14 124.4(6) . . ?
S12 C8 S14 119.6(4) . . ?
C8 C9 S13 116.3(5) . . ?
C8 C9 S15 124.5(5) . . ?
S13 C9 S15 119.1(4) . . ?
C11 C10 S16 124.7(6) . . ?
C11 C10 S18 116.7(6) . . ?
S16 C10 S18 118.5(4) . . ?
C10 C11 S17 124.9(6) . . ?
C10 C11 S19 115.8(5) . . ?
S17 C11 S19 119.3(4) . . ?
S20 C12 S19 124.7(5) . . ?
S20 C12 S18 122.1(5) . . ?
S19 C12 S18 113.2(4) . . ?
N2 C13 C14 121.8(8) . . ?
C13 C14 C15 118.5(8) . . ?
C14 C15 C16 120.2(8) . . ?
C17 C16 C15 119.5(7) . . ?
N2 C17 C16 118.6(7) . . ?
N2 C17 C18 119.0(6) . . ?
C16 C17 C18 122.4(7) . . ?
N1 C18 C19 118.7(7) . . ?
N1 C18 C17 117.9(7) . . ?
C19 C18 C17 123.3(7) . . ?
C20 C19 C18 120.3(8) . . ?
C19 C20 C21 120.6(8) . . ?
C20 C21 C22 119.5(8) . . ?
N1 C22 C21 118.9(8) . . ?
N1 C23 C24 108.4(6) . . ?
N2 C24 C23 108.0(6) . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_300K_irr_2nd
_database_code_depnum_ccdc_archive 'CCDC 1889085'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-01-07 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.272(3)
_cell_length_b                   14.442(4)
_cell_length_c                   23.582(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.156(3)
_cell_angle_gamma                90.0000
_cell_volume                     3778.8(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7316
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      31.15
_cell_measurement_temperature    300
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    8.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_T_max  0.915

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      300
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            65090
_diffrn_reflns_av_R_equivalents  0.1365
_diffrn_reflns_theta_max         31.309
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11302
_reflns_number_gt                7527
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.1007
_refine_ls_wR_factor_ref         0.2224
_refine_ls_wR_factor_gt          0.1977
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11302
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0724P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.37
_refine_diff_density_min         -2.63
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2A Au 0.0056(2) 0.1447(2) 0.75751(8) 0.0364(5) Uani 0.912(13) 1 d . . P A 1
Au2B Au -0.0093(10) 0.113(2) 0.7486(7) 0.050(3) Uani 0.088(13) 1 d . . P A 2
Au1 Au 0.50734(4) 0.12720(3) 0.74736(2) 0.03657(17) Uani 1 1 d . . . . .
S1 S 0.6805(5) 0.1144(4) 0.4676(2) 0.0964(17) Uani 1 1 d . . . . .
S2 S 0.6122(3) 0.2186(3) 0.56514(14) 0.0648(10) Uani 1 1 d . . . . .
S3 S 0.5933(3) 0.0201(3) 0.56485(14) 0.0600(9) Uani 1 1 d . . . . .
S4 S 0.5389(3) 0.2405(2) 0.68119(13) 0.0516(8) Uani 1 1 d . . . . .
S5 S 0.5129(3) 0.0116(2) 0.67955(13) 0.0501(8) Uani 1 1 d . . . . .
S6 S 0.5029(3) 0.2422(2) 0.81572(13) 0.0490(8) Uani 1 1 d . . . . .
S7 S 0.4762(3) 0.0141(2) 0.81290(14) 0.0528(8) Uani 1 1 d . . . . .
S8 S 0.4258(3) 0.2311(3) 0.93146(14) 0.0613(10) Uani 1 1 d . . . . .
S9 S 0.4072(3) 0.0323(3) 0.92986(15) 0.0624(10) Uani 1 1 d . . . . .
S10 S 0.3469(5) 0.1338(3) 1.0301(2) 0.0953(17) Uani 1 1 d . . . . .
S11 S 0.1824(5) 0.1512(4) 0.4789(2) 0.1084(19) Uani 1 1 d . . . . .
S12 S 0.2419(3) 0.1394(3) 0.60490(16) 0.0625(10) Uani 1 1 d . . . . .
S13 S -0.0064(3) 0.1655(3) 0.55147(16) 0.0746(12) Uani 1 1 d . . . . .
S14 S 0.1884(3) 0.1385(2) 0.72529(15) 0.0517(8) Uani 1 1 d . . . . .
S15 S -0.0979(3) 0.1722(3) 0.66424(14) 0.0599(10) Uani 1 1 d . . . . .
S16 S 0.1068(3) 0.1259(2) 0.85117(15) 0.0552(9) Uani 1 1 d . . . . .
S17 S -0.1796(3) 0.1390(2) 0.78723(15) 0.0539(9) Uani 1 1 d . . . . .
S18 S 0.0089(3) 0.1159(3) 0.96196(15) 0.0636(11) Uani 1 1 d . . . . .
S19 S -0.2390(3) 0.1294(2) 0.90622(15) 0.0536(9) Uani 1 1 d . . . . .
S20 S -0.1863(4) 0.1109(3) 1.03235(18) 0.0714(12) Uani 1 1 d . . . . .
N1 N -0.0061(11) -0.0919(8) 0.6830(5) 0.065(3) Uani 1 1 d . . . . .
N2 N -0.1796(10) -0.1183(6) 0.7518(4) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.6361(12) 0.1169(10) 0.5297(6) 0.060(4) Uani 1 1 d . . . . .
C2 C 0.5656(10) 0.1691(8) 0.6244(4) 0.039(3) Uani 1 1 d . . . . .
C3 C 0.5567(10) 0.0760(8) 0.6237(5) 0.044(3) Uani 1 1 d . . . . .
C4 C 0.4573(10) 0.1779(9) 0.8701(5) 0.047(3) Uani 1 1 d . . . . .
C5 C 0.4497(10) 0.0852(9) 0.8697(5) 0.047(3) Uani 1 1 d . . . . .
C6 C 0.3867(11) 0.1352(10) 0.9655(6) 0.058(4) Uani 1 1 d . . . . .
C7 C 0.1406(13) 0.1523(11) 0.5422(7) 0.073(5) Uani 1 1 d . . . . .
C8 C 0.1373(10) 0.1465(8) 0.6516(5) 0.047(3) Uani 1 1 d . . . . .
C9 C 0.0221(11) 0.1609(9) 0.6268(5) 0.049(3) Uani 1 1 d . . . . .
C10 C -0.0165(11) 0.1266(8) 0.8880(6) 0.046(3) Uani 1 1 d . . . . .
C11 C -0.1319(11) 0.1346(8) 0.8621(6) 0.049(3) Uani 1 1 d . . . . .
C12 C -0.1410(13) 0.1177(9) 0.9702(7) 0.059(4) Uani 1 1 d . . . . .
C13 C 0.0714(15) -0.0921(11) 0.6443(7) 0.083(5) Uani 1 1 d . . . . .
H13 H 0.0421 -0.0839 0.6052 0.099 Uiso 1 1 calc R U . . .
C14 C 0.1933(15) -0.1045(10) 0.6637(8) 0.080(5) Uani 1 1 d . . . . .
H14 H 0.2473 -0.1048 0.6381 0.096 Uiso 1 1 calc R U . . .
C15 C 0.2330(13) -0.1164(8) 0.7221(7) 0.060(4) Uani 1 1 d . . . . .
H15 H 0.3148 -0.1247 0.7361 0.072 Uiso 1 1 calc R U . . .
C16 C 0.1507(12) -0.1162(8) 0.7604(6) 0.057(4) Uani 1 1 d . . . . .
H16 H 0.1775 -0.1243 0.7997 0.068 Uiso 1 1 calc R U . . .
C17 C 0.0327(13) -0.1042(8) 0.7397(5) 0.050(3) Uani 1 1 d . . . . .
C18 C -0.0628(11) -0.1053(8) 0.7762(5) 0.047(3) Uani 1 1 d . . . . .
C19 C -0.0346(12) -0.0989(9) 0.8346(5) 0.058(4) Uani 1 1 d . . . . .
H19 H 0.0452 -0.0919 0.8527 0.069 Uiso 1 1 calc R U . . .
C20 C -0.1238(14) -0.1028(9) 0.8659(6) 0.063(4) Uani 1 1 d . . . . .
H20 H -0.1038 -0.0965 0.9057 0.075 Uiso 1 1 calc R U . . .
C21 C -0.2433(13) -0.1158(9) 0.8417(7) 0.069(4) Uani 1 1 d . . . . .
H21 H -0.3035 -0.1194 0.8640 0.083 Uiso 1 1 calc R U . . .
C22 C -0.2674(13) -0.1230(8) 0.7841(6) 0.056(4) Uani 1 1 d . . . . .
H22 H -0.3468 -0.1314 0.7659 0.068 Uiso 1 1 calc R U . . .
C23 C -0.2078(13) -0.1334(9) 0.6892(6) 0.065(4) Uani 1 1 d . . . . .
H23A H -0.1899 -0.1970 0.6805 0.077 Uiso 1 1 calc R U . . .
H23B H -0.2930 -0.1227 0.6755 0.077 Uiso 1 1 calc R U . . .
C24 C -0.1382(13) -0.0716(10) 0.6601(6) 0.078(5) Uani 1 1 d . . . . .
H24A H -0.1568 -0.0077 0.6676 0.093 Uiso 1 1 calc R U . . .
H24B H -0.1562 -0.0820 0.6188 0.093 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2A S16 2.316(4) . ?
Au2A S17 2.318(4) . ?
Au2A S14 2.320(4) . ?
Au2A S15 2.335(4) . ?
Au2B S15 2.234(14) . ?
Au2B S17 2.297(19) . ?
Au2B S14 2.417(11) . ?
Au2B S16 2.546(16) . ?
Au1 S7 2.318(3) . ?
Au1 S5 2.320(3) . ?
Au1 S6 2.322(3) . ?
Au1 S4 2.331(3) . ?
S1 C1 1.629(13) . ?
S2 C2 1.732(11) . ?
S2 C1 1.735(14) . ?
S3 C3 1.718(12) . ?
S3 C1 1.737(14) . ?
S4 C2 1.758(11) . ?
S5 C3 1.753(12) . ?
S6 C4 1.733(12) . ?
S7 C5 1.755(13) . ?
S8 C6 1.696(14) . ?
S8 C4 1.729(11) . ?
S9 C6 1.743(14) . ?
S9 C5 1.751(12) . ?
S10 C6 1.664(14) . ?
S11 C7 1.644(15) . ?
S12 C7 1.711(16) . ?
S12 C8 1.752(12) . ?
S13 C7 1.721(14) . ?
S13 C9 1.749(13) . ?
S14 C8 1.736(13) . ?
S15 C9 1.748(12) . ?
S16 C10 1.765(13) . ?
S17 C11 1.754(13) . ?
S18 C10 1.723(13) . ?
S18 C12 1.734(14) . ?
S19 C12 1.714(16) . ?
S19 C11 1.729(13) . ?
S20 C12 1.638(16) . ?
N1 C17 1.343(14) . ?
N1 C13 1.372(17) . ?
N1 C24 1.520(16) . ?
N2 C18 1.354(15) . ?
N2 C22 1.353(17) . ?
N2 C23 1.471(15) . ?
C2 C3 1.347(16) . ?
C4 C5 1.341(17) . ?
C8 C9 1.344(15) . ?
C10 C11 1.341(16) . ?
C13 C14 1.38(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.344(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.493(18) . ?
C18 C19 1.359(16) . ?
C19 C20 1.351(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.340(19) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.440(17) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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
S16 Au2A S17 91.50(12) . . ?
S16 Au2A S14 89.50(14) . . ?
S17 Au2A S14 175.5(2) . . ?
S16 Au2A S15 176.83(19) . . ?
S17 Au2A S15 87.93(14) . . ?
S14 Au2A S15 91.31(12) . . ?
S15 Au2B S17 90.9(7) . . ?
S15 Au2B S14 91.3(4) . . ?
S17 Au2B S14 159.0(17) . . ?
S15 Au2B S16 153.0(17) . . ?
S17 Au2B S16 86.4(7) . . ?
S14 Au2B S16 82.2(4) . . ?
S7 Au1 S5 88.74(12) . . ?
S7 Au1 S6 90.97(12) . . ?
S5 Au1 S6 179.55(12) . . ?
S7 Au1 S4 179.77(11) . . ?
S5 Au1 S4 91.03(12) . . ?
S6 Au1 S4 89.25(12) . . ?
C2 S2 C1 97.7(6) . . ?
C3 S3 C1 97.7(6) . . ?
C2 S4 Au1 99.5(4) . . ?
C3 S5 Au1 100.4(4) . . ?
C4 S6 Au1 100.1(4) . . ?
C5 S7 Au1 99.3(4) . . ?
C6 S8 C4 98.2(7) . . ?
C6 S9 C5 95.5(7) . . ?
C7 S12 C8 96.7(6) . . ?
C7 S13 C9 96.7(7) . . ?
C8 S14 Au2A 99.7(4) . . ?
C8 S14 Au2B 94.7(5) . . ?
C9 S15 Au2B 98.7(6) . . ?
C9 S15 Au2A 99.1(4) . . ?
C10 S16 Au2A 99.8(4) . . ?
C10 S16 Au2B 98.7(5) . . ?
C11 S17 Au2B 105.3(5) . . ?
C11 S17 Au2A 99.9(4) . . ?
C10 S18 C12 96.9(7) . . ?
C12 S19 C11 97.1(7) . . ?
C17 N1 C13 121.9(13) . . ?
C17 N1 C24 120.5(12) . . ?
C13 N1 C24 117.5(12) . . ?
C18 N2 C22 121.3(11) . . ?
C18 N2 C23 118.0(11) . . ?
C22 N2 C23 120.6(11) . . ?
S1 C1 S2 123.4(9) . . ?
S1 C1 S3 124.5(9) . . ?
S2 C1 S3 111.8(7) . . ?
C3 C2 S2 115.7(8) . . ?
C3 C2 S4 124.9(8) . . ?
S2 C2 S4 119.3(7) . . ?
C2 C3 S3 116.8(9) . . ?
C2 C3 S5 123.4(9) . . ?
S3 C3 S5 119.8(7) . . ?
C5 C4 S8 115.3(9) . . ?
C5 C4 S6 123.8(9) . . ?
S8 C4 S6 120.8(7) . . ?
C4 C5 S9 117.2(9) . . ?
C4 C5 S7 124.8(9) . . ?
S9 C5 S7 118.0(8) . . ?
S10 C6 S8 125.3(9) . . ?
S10 C6 S9 120.8(8) . . ?
S8 C6 S9 113.6(8) . . ?
S11 C7 S12 122.0(9) . . ?
S11 C7 S13 123.6(10) . . ?
S12 C7 S13 114.4(9) . . ?
C9 C8 S14 124.8(9) . . ?
C9 C8 S12 116.2(10) . . ?
S14 C8 S12 119.0(6) . . ?
C8 C9 S15 124.7(10) . . ?
C8 C9 S13 116.0(10) . . ?
S15 C9 S13 119.3(7) . . ?
C11 C10 S18 116.4(10) . . ?
C11 C10 S16 124.1(11) . . ?
S18 C10 S16 119.6(7) . . ?
C10 C11 S19 116.5(10) . . ?
C10 C11 S17 124.3(11) . . ?
S19 C11 S17 119.0(7) . . ?
S20 C12 S19 122.7(9) . . ?
S20 C12 S18 124.2(9) . . ?
S19 C12 S18 113.1(9) . . ?
N1 C13 C14 119.6(15) . . ?
N1 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 118.3(16) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C14 C15 C16 120.4(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.3(14) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N1 C17 C16 120.4(13) . . ?
N1 C17 C18 115.7(12) . . ?
C16 C17 C18 123.8(12) . . ?
N2 C18 C19 118.5(13) . . ?
N2 C18 C17 120.2(11) . . ?
C19 C18 C17 121.3(12) . . ?
C20 C19 C18 119.1(13) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 123.1(14) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C22 C21 C20 116.0(14) . . ?
C22 C21 H21 122.0 . . ?
C20 C21 H21 122.0 . . ?
C21 C22 N2 121.9(14) . . ?
C21 C22 H22 119.0 . . ?
N2 C22 H22 119.0 . . ?
C24 C23 N2 110.4(11) . . ?
C24 C23 H23A 109.6 . . ?
N2 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
N2 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 N1 107.0(12) . . ?
C23 C24 H24A 110.3 . . ?
N1 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
N1 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?

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
C2 S2 C1 S1 178.8(10) . . . . ?
C2 S2 C1 S3 4.6(9) . . . . ?
C3 S3 C1 S1 -178.6(10) . . . . ?
C3 S3 C1 S2 -4.4(9) . . . . ?
C1 S2 C2 C3 -3.1(10) . . . . ?
C1 S2 C2 S4 174.7(7) . . . . ?
Au1 S4 C2 C3 4.9(10) . . . . ?
Au1 S4 C2 S2 -172.7(6) . . . . ?
S2 C2 C3 S3 0.4(12) . . . . ?
S4 C2 C3 S3 -177.3(7) . . . . ?
S2 C2 C3 S5 179.3(6) . . . . ?
S4 C2 C3 S5 1.6(15) . . . . ?
C1 S3 C3 C2 2.6(10) . . . . ?
C1 S3 C3 S5 -176.4(7) . . . . ?
Au1 S5 C3 C2 -7.1(10) . . . . ?
Au1 S5 C3 S3 171.8(6) . . . . ?
C6 S8 C4 C5 -3.8(10) . . . . ?
C6 S8 C4 S6 179.4(8) . . . . ?
Au1 S6 C4 C5 9.0(11) . . . . ?
Au1 S6 C4 S8 -174.5(6) . . . . ?
S8 C4 C5 S9 1.0(12) . . . . ?
S6 C4 C5 S9 177.6(7) . . . . ?
S8 C4 C5 S7 179.7(7) . . . . ?
S6 C4 C5 S7 -3.7(15) . . . . ?
C6 S9 C5 C4 2.3(10) . . . . ?
C6 S9 C5 S7 -176.5(7) . . . . ?
Au1 S7 C5 C4 -4.1(11) . . . . ?
Au1 S7 C5 S9 174.6(6) . . . . ?
C4 S8 C6 S10 178.6(9) . . . . ?
C4 S8 C6 S9 5.2(8) . . . . ?
C5 S9 C6 S10 -178.4(8) . . . . ?
C5 S9 C6 S8 -4.7(8) . . . . ?
C8 S12 C7 S11 -179.6(10) . . . . ?
C8 S12 C7 S13 0.0(10) . . . . ?
C9 S13 C7 S11 -179.4(10) . . . . ?
C9 S13 C7 S12 1.1(10) . . . . ?
Au2A S14 C8 C9 5.4(12) . . . . ?
Au2B S14 C8 C9 16.9(15) . . . . ?
Au2A S14 C8 S12 -176.9(6) . . . . ?
Au2B S14 C8 S12 -165.4(11) . . . . ?
C7 S12 C8 C9 -1.6(12) . . . . ?
C7 S12 C8 S14 -179.5(8) . . . . ?
S14 C8 C9 S15 -1.3(18) . . . . ?
S12 C8 C9 S15 -179.0(7) . . . . ?
S14 C8 C9 S13 -179.6(7) . . . . ?
S12 C8 C9 S13 2.6(14) . . . . ?
Au2B S15 C9 C8 -16.7(15) . . . . ?
Au2A S15 C9 C8 -3.6(12) . . . . ?
Au2B S15 C9 S13 161.6(11) . . . . ?
Au2A S15 C9 S13 174.7(7) . . . . ?
C7 S13 C9 C8 -2.2(12) . . . . ?
C7 S13 C9 S15 179.3(8) . . . . ?
C12 S18 C10 C11 1.5(11) . . . . ?
C12 S18 C10 S16 -178.2(7) . . . . ?
Au2A S16 C10 C11 1.1(11) . . . . ?
Au2B S16 C10 C11 -10.1(14) . . . . ?
Au2A S16 C10 S18 -179.2(6) . . . . ?
Au2B S16 C10 S18 169.6(10) . . . . ?
S18 C10 C11 S19 -2.0(13) . . . . ?
S16 C10 C11 S19 177.7(6) . . . . ?
S18 C10 C11 S17 -175.9(6) . . . . ?
S16 C10 C11 S17 3.8(16) . . . . ?
C12 S19 C11 C10 1.4(11) . . . . ?
C12 S19 C11 S17 175.6(7) . . . . ?
Au2B S17 C11 C10 5.9(14) . . . . ?
Au2A S17 C11 C10 -6.3(11) . . . . ?
Au2B S17 C11 S19 -167.9(11) . . . . ?
Au2A S17 C11 S19 -180.0(6) . . . . ?
C11 S19 C12 S20 178.7(9) . . . . ?
C11 S19 C12 S18 -0.3(8) . . . . ?
C10 S18 C12 S20 -179.5(9) . . . . ?
C10 S18 C12 S19 -0.5(8) . . . . ?
C17 N1 C13 C14 -1(2) . . . . ?
C24 N1 C13 C14 176.0(13) . . . . ?
N1 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C13 N1 C17 C16 1(2) . . . . ?
C24 N1 C17 C16 -175.7(12) . . . . ?
C13 N1 C17 C18 -178.1(12) . . . . ?
C24 N1 C17 C18 5.5(17) . . . . ?
C15 C16 C17 N1 -0.5(19) . . . . ?
C15 C16 C17 C18 178.2(11) . . . . ?
C22 N2 C18 C19 1.3(17) . . . . ?
C23 N2 C18 C19 -174.7(10) . . . . ?
C22 N2 C18 C17 177.6(10) . . . . ?
C23 N2 C18 C17 1.5(15) . . . . ?
N1 C17 C18 N2 17.0(16) . . . . ?
C16 C17 C18 N2 -161.8(12) . . . . ?
N1 C17 C18 C19 -166.9(12) . . . . ?
C16 C17 C18 C19 14.3(19) . . . . ?
N2 C18 C19 C20 -2.0(19) . . . . ?
C17 C18 C19 C20 -178.2(12) . . . . ?
C18 C19 C20 C21 2(2) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C20 C21 C22 N2 0(2) . . . . ?
C18 N2 C22 C21 -0.5(18) . . . . ?
C23 N2 C22 C21 175.4(12) . . . . ?
C18 N2 C23 C24 -41.8(16) . . . . ?
C22 N2 C23 C24 142.1(12) . . . . ?
N2 C23 C24 N1 59.4(15) . . . . ?
C17 N1 C24 C23 -43.7(18) . . . . ?
C13 N1 C24 C23 139.7(14) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_preparation       'photo-responsive molecular structure'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UV_95K
_database_code_depnum_ccdc_archive 'CCDC 1889105'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.1996(2)
_cell_length_b                   14.2837(3)
_cell_length_c                   23.4641(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.955(2)
_cell_angle_gamma                90.0000
_cell_volume                     3685.19(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24674
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      31.23
_cell_measurement_temperature    95
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_T_max  0.913

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      95
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            60748
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.271
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8880
_reflns_number_gt                7374
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.1007
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8880
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0425P)²+22.5229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         2.21
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.49271(10) 0.65045(11) 0.74235(5) 0.0098(3) Uani 0.840(18) 1 d . U P A
1
Au3 Au 0.4984(8) 0.624(2) 0.7479(6) 0.040(3) Uani 0.160(18) 1 d . U P A 2
Au1 Au 0.99288(2) 0.62843(2) 0.75184(2) 0.01114(9) Uani 1 1 d . . . . .
S1 S 1.1516(2) 0.63405(18) 0.46792(9) 0.0372(6) Uani 1 1 d . . . . .
S2 S 1.09169(17) 0.53091(14) 0.56906(8) 0.0229(4) Uani 1 1 d . . . . .
S3 S 1.07322(17) 0.73273(14) 0.56650(8) 0.0232(4) Uani 1 1 d . . . . .
S4 S 1.02279(16) 0.51331(12) 0.68622(8) 0.0189(4) Uani 1 1 d . . . . .
S5 S 0.99387(16) 0.74443(12) 0.68244(7) 0.0172(4) Uani 1 1 d . . . . .
S6 S 0.99102(16) 0.51138(12) 0.82029(7) 0.0176(4) Uani 1 1 d . . . . .
S7 S 0.96329(16) 0.74306(12) 0.81826(8) 0.0187(4) Uani 1 1 d . . . . .
S8 S 0.90929(17) 0.51970(14) 0.93534(8) 0.0237(4) Uani 1 1 d . . . . .
S9 S 0.88876(17) 0.72154(15) 0.93437(8) 0.0254(4) Uani 1 1 d . . . . .
S10 S 0.8193(2) 0.6146(2) 1.03236(10) 0.0429(6) Uani 1 1 d . . . . .
S11 S 0.68570(18) 0.60792(15) 0.46746(9) 0.0280(4) Uani 1 1 d . . . . .
S12 S 0.48875(17) 0.61475(14) 0.53680(8) 0.0244(4) Uani 1 1 d . . . . .
S13 S 0.73998(16) 0.62989(12) 0.59492(8) 0.0186(4) Uani 1 1 d . . . . .
S14 S 0.38966(16) 0.62868(13) 0.64763(8) 0.0207(4) Uani 1 1 d . . . . .
S15 S 0.67982(15) 0.64319(13) 0.71413(8) 0.0203(4) Uani 1 1 d . . . . .
S16 S 0.30836(15) 0.64197(13) 0.77382(8) 0.0196(4) Uani 1 1 d . . . . .
S17 S 0.59698(16) 0.68289(14) 0.83594(8) 0.0221(4) Uani 1 1 d . . . . .
S18 S 0.25645(17) 0.64338(14) 0.89523(8) 0.0233(4) Uani 1 1 d . . . . .
S19 S 0.50777(17) 0.67632(15) 0.94960(8) 0.0276(4) Uani 1 1 d . . . . .
S20 S 0.3191(2) 0.65904(18) 1.02307(9) 0.0363(5) Uani 1 1 d . . . . .
N21 N 0.6820(5) 0.3836(4) 0.7507(3) 0.0171(12) Uani 1 1 d . . . . .
N47 N 0.5087(6) 0.4185(5) 0.8203(3) 0.0263(14) Uani 1 1 d . . . . .
C1 C 1.1103(7) 0.6326(6) 0.5321(3) 0.0257(18) Uani 1 1 d . . . . .
C2 C 1.0500(6) 0.5834(5) 0.6291(3) 0.0138(13) Uani 1 1 d . . . . .
C3 C 1.0416(6) 0.6768(5) 0.6288(3) 0.0152(14) Uani 1 1 d . . . . .
C4 C 0.9460(6) 0.5774(5) 0.8759(3) 0.0158(14) Uani 1 1 d . . . . .
C5 C 0.9356(6) 0.6713(5) 0.8749(3) 0.0186(15) Uani 1 1 d . . . . .
C6 C 0.8675(7) 0.6184(6) 0.9695(3) 0.0273(18) Uani 1 1 d . . . . .
C7 C 0.6397(6) 0.6163(5) 0.5297(3) 0.0175(15) Uani 1 1 d . . . . .
C8 C 0.5136(7) 0.6278(5) 0.6123(3) 0.0199(15) Uani 1 1 d . . . . .
C9 C 0.6311(6) 0.6349(5) 0.6387(3) 0.0157(14) Uani 1 1 d . . . . .
C10 C 0.3617(6) 0.6528(5) 0.8488(3) 0.0178(14) Uani 1 1 d . . . . .
C11 C 0.4776(7) 0.6683(5) 0.8737(3) 0.0216(16) Uani 1 1 d . . . . .
C12 C 0.3590(7) 0.6576(6) 0.9599(3) 0.0243(16) Uani 1 1 d . . . . .
C13 C 0.7685(7) 0.3773(5) 0.7191(3) 0.0204(15) Uani 1 1 d . . . . .
H13 H 0.8504 0.3674 0.7379 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7411(7) 0.3847(5) 0.6600(3) 0.0251(17) Uani 1 1 d . . . . .
H14 H 0.8032 0.3786 0.6377 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6227(7) 0.4012(5) 0.6332(3) 0.0251(17) Uani 1 1 d . . . . .
H15 H 0.6031 0.4081 0.5922 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5327(7) 0.4078(5) 0.6655(3) 0.0222(16) Uani 1 1 d . . . . .
H16 H 0.4508 0.4184 0.6470 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5629(7) 0.3986(5) 0.7257(3) 0.0207(15) Uani 1 1 d . . . . .
C18 C 0.4715(7) 0.4026(5) 0.7626(3) 0.0228(16) Uani 1 1 d . . . . .
C19 C 0.3476(7) 0.3867(5) 0.7417(3) 0.0217(16) Uani 1 1 d . . . . .
H19 H 0.3191 0.3755 0.7015 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2665(7) 0.3873(5) 0.7795(4) 0.0247(17) Uani 1 1 d . . . . .
H20 H 0.1824 0.3765 0.7653 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3080(7) 0.4034(6) 0.8374(3) 0.0309(19) Uani 1 1 d . . . . .
H21 H 0.2528 0.4033 0.8635 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4296(7) 0.4199(6) 0.8578(3) 0.0309(19) Uani 1 1 d . . . . .
H22 H 0.4583 0.4321 0.8978 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6403(7) 0.4386(6) 0.8419(3) 0.0266(17) Uani 1 1 d . . . . .
H23A H 0.6601 0.4316 0.8846 0.032 Uiso 1 1 calc R U . . .
H23B H 0.6590 0.5037 0.8320 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7140(7) 0.3713(5) 0.8140(3) 0.0255(17) Uani 1 1 d . . . . .
H24A H 0.8018 0.3835 0.8276 0.031 Uiso 1 1 calc R U . . .
H24B H 0.6965 0.3063 0.8245 0.031 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2 S15 2.317(2) . ?
Au2 S14 2.322(2) . ?
Au2 S16 2.324(2) . ?
Au2 S17 2.329(2) . ?
Au3 S17 2.310(8) . ?
Au3 S15 2.334(9) . ?
Au3 S16 2.337(9) . ?
Au3 S14 2.437(15) . ?
Au1 S4 2.3200(17) . ?
Au1 S6 2.3212(17) . ?
Au1 S5 2.3247(17) . ?
Au1 S7 2.3274(17) . ?
S1 C1 1.658(8) . ?
S2 C1 1.724(8) . ?
S2 C2 1.736(6) . ?
S3 C1 1.731(8) . ?
S3 C3 1.759(7) . ?
S4 C2 1.747(7) . ?
S5 C3 1.749(7) . ?
S6 C4 1.760(7) . ?
S7 C5 1.751(8) . ?
S8 C6 1.731(8) . ?
S8 C4 1.734(7) . ?
S9 C6 1.726(8) . ?
S9 C5 1.736(7) . ?
S10 C6 1.665(8) . ?
S11 C7 1.642(7) . ?
S12 C7 1.730(7) . ?
S12 C8 1.750(7) . ?
S13 C7 1.729(7) . ?
S13 C9 1.740(7) . ?
S14 C8 1.747(7) . ?
S15 C9 1.753(7) . ?
S16 C10 1.753(7) . ?
S17 C11 1.751(7) . ?
S18 C12 1.732(8) . ?
S18 C10 1.756(7) . ?
S19 C12 1.749(8) . ?
S19 C11 1.751(7) . ?
S20 C12 1.628(8) . ?
N21 C13 1.331(9) . ?
N21 C17 1.368(9) . ?
N21 C24 1.470(9) . ?
N47 C18 1.359(9) . ?
N47 C22 1.362(9) . ?
N47 C23 1.492(9) . ?
C2 C3 1.337(10) . ?
C4 C5 1.347(10) . ?
C8 C9 1.348(10) . ?
C10 C11 1.337(10) . ?
C13 C14 1.366(10) . ?
C14 C15 1.376(11) . ?
C15 C16 1.375(10) . ?
C16 C17 1.394(10) . ?
C17 C18 1.462(10) . ?
C18 C19 1.399(10) . ?
C19 C20 1.386(11) . ?
C20 C21 1.370(11) . ?
C21 C22 1.375(11) . ?
C23 C24 1.497(10) . ?

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
S15 Au2 S14 91.86(7) . . ?
S15 Au2 S16 174.14(11) . . ?
S14 Au2 S16 89.27(7) . . ?
S15 Au2 S17 87.69(7) . . ?
S14 Au2 S17 176.17(10) . . ?
S16 Au2 S17 91.57(7) . . ?
S17 Au3 S15 87.8(3) . . ?
S17 Au3 S16 91.7(3) . . ?
S15 Au3 S16 165.8(18) . . ?
S17 Au3 S14 156.7(18) . . ?
S15 Au3 S14 88.6(5) . . ?
S16 Au3 S14 86.3(5) . . ?
S4 Au1 S6 88.29(6) . . ?
S4 Au1 S5 91.14(6) . . ?
S6 Au1 S5 179.34(6) . . ?
S4 Au1 S7 179.54(6) . . ?
S6 Au1 S7 91.27(6) . . ?
S5 Au1 S7 89.31(6) . . ?
C1 S2 C2 96.9(3) . . ?
C1 S3 C3 96.7(4) . . ?
C2 S4 Au1 99.9(2) . . ?
C3 S5 Au1 98.8(2) . . ?
C4 S6 Au1 99.7(2) . . ?
C5 S7 Au1 99.5(2) . . ?
C6 S8 C4 96.4(4) . . ?
C6 S9 C5 97.0(4) . . ?
C7 S12 C8 97.2(3) . . ?
C7 S13 C9 96.7(3) . . ?
C8 S14 Au2 99.2(3) . . ?
C8 S14 Au3 99.3(3) . . ?
C9 S15 Au2 99.6(2) . . ?
C9 S15 Au3 102.2(4) . . ?
C10 S16 Au2 99.2(2) . . ?
C10 S16 Au3 96.7(4) . . ?
C11 S17 Au3 97.4(4) . . ?
C11 S17 Au2 99.2(3) . . ?
C12 S18 C10 97.1(4) . . ?
C12 S19 C11 97.2(4) . . ?
C13 N21 C17 121.6(6) . . ?
C13 N21 C24 119.5(6) . . ?
C17 N21 C24 118.9(6) . . ?
C18 N47 C22 122.2(7) . . ?
C18 N47 C23 117.8(6) . . ?
C22 N47 C23 120.0(6) . . ?
S1 C1 S2 123.3(5) . . ?
S1 C1 S3 123.1(5) . . ?
S2 C1 S3 113.5(4) . . ?
C3 C2 S2 117.2(5) . . ?
C3 C2 S4 123.6(5) . . ?
S2 C2 S4 119.2(4) . . ?
C2 C3 S5 125.3(5) . . ?
C2 C3 S3 115.6(5) . . ?
S5 C3 S3 119.0(4) . . ?
C5 C4 S8 117.0(5) . . ?
C5 C4 S6 123.8(5) . . ?
S8 C4 S6 119.1(4) . . ?
C4 C5 S9 115.8(5) . . ?
C4 C5 S7 124.7(5) . . ?
S9 C5 S7 119.5(4) . . ?
S10 C6 S9 123.3(5) . . ?
S10 C6 S8 123.1(5) . . ?
S9 C6 S8 113.6(4) . . ?
S11 C7 S13 122.3(4) . . ?
S11 C7 S12 124.2(4) . . ?
S13 C7 S12 113.5(4) . . ?
C9 C8 S14 125.1(6) . . ?
C9 C8 S12 115.3(5) . . ?
S14 C8 S12 119.5(4) . . ?
C8 C9 S13 117.2(5) . . ?
C8 C9 S15 124.0(5) . . ?
S13 C9 S15 118.7(4) . . ?
C11 C10 S16 124.9(5) . . ?
C11 C10 S18 116.8(5) . . ?
S16 C10 S18 118.3(4) . . ?
C10 C11 S17 124.7(6) . . ?
C10 C11 S19 116.1(5) . . ?
S17 C11 S19 119.3(4) . . ?
S20 C12 S18 123.2(5) . . ?
S20 C12 S19 123.9(5) . . ?
S18 C12 S19 112.8(4) . . ?
N21 C13 C14 121.0(7) . . ?
C13 C14 C15 119.2(7) . . ?
C16 C15 C14 120.2(7) . . ?
C15 C16 C17 119.3(7) . . ?
N21 C17 C16 118.6(7) . . ?
N21 C17 C18 119.1(7) . . ?
C16 C17 C18 122.2(7) . . ?
N47 C18 C19 118.2(7) . . ?
N47 C18 C17 118.7(7) . . ?
C19 C18 C17 123.0(7) . . ?
C20 C19 C18 120.1(7) . . ?
C21 C20 C19 119.7(7) . . ?
C20 C21 C22 120.1(7) . . ?
N47 C22 C21 119.7(7) . . ?
N47 C23 C24 108.6(6) . . ?
N21 C24 C23 108.4(6) . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UV_225K
_database_code_depnum_ccdc_archive 'CCDC 1889088'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2451(5)
_cell_length_b                   14.3771(6)
_cell_length_c                   23.5363(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.481(4)
_cell_angle_gamma                90.0000
_cell_volume                     3741.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7442
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      31.26
_cell_measurement_temperature    225
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_T_max  0.914

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      225
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            15112
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.259
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8850
_reflns_number_gt                6765
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1005
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8850
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0451P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.11
_refine_diff_density_min         -1.68
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.49371(12) 0.35171(13) 0.74229(5) 0.0205(4) Uani 0.877(19) 1 d . U P A
1
Au3 Au 0.4987(12) 0.378(3) 0.7474(8) 0.050(3) Uani 0.123(19) 1 d . U P A 2
Au1 Au 0.99237(2) 0.37220(2) 0.75243(2) 0.02141(10) Uani 1 1 d . . . . .
S1 S 0.8185(3) 0.3861(2) 1.03252(11) 0.0698(9) Uani 1 1 d . . . . .
S2 S 0.90764(19) 0.48049(16) 0.93546(8) 0.0402(5) Uani 1 1 d . . . . .
S3 S 0.88732(19) 0.28025(16) 0.93472(8) 0.0423(5) Uani 1 1 d . . . . .
S4 S 0.98948(18) 0.48899(13) 0.82040(8) 0.0308(4) Uani 1 1 d . . . . .
S5 S 0.96126(19) 0.25876(14) 0.81885(8) 0.0339(5) Uani 1 1 d . . . . .
S6 S 1.02385(18) 0.48602(14) 0.68676(8) 0.0333(5) Uani 1 1 d . . . . .
S7 S 0.99473(17) 0.25679(13) 0.68330(8) 0.0294(4) Uani 1 1 d . . . . .
S8 S 1.09218(18) 0.46805(16) 0.56989(8) 0.0388(5) Uani 1 1 d . . . . .
S9 S 1.07293(19) 0.26779(16) 0.56752(8) 0.0389(5) Uani 1 1 d . . . . .
S10 S 1.1517(3) 0.3656(2) 0.46895(11) 0.0634(8) Uani 1 1 d . . . . .
S11 S 0.3185(3) 0.3448(2) 1.02204(11) 0.0691(9) Uani 1 1 d . . . . .
S12 S 0.25716(19) 0.35825(16) 0.89490(9) 0.0402(5) Uani 1 1 d . . . . .
S13 S 0.5065(2) 0.32844(18) 0.94864(9) 0.0466(6) Uani 1 1 d . . . . .
S14 S 0.31001(17) 0.35908(15) 0.77406(9) 0.0338(5) Uani 1 1 d . . . . .
S15 S 0.59698(17) 0.32168(15) 0.83554(8) 0.0356(5) Uani 1 1 d . . . . .
S16 S 0.39138(17) 0.37235(15) 0.64819(8) 0.0345(5) Uani 1 1 d . . . . .
S17 S 0.67967(17) 0.35827(15) 0.71310(9) 0.0342(5) Uani 1 1 d . . . . .
S18 S 0.48996(18) 0.38445(16) 0.53722(9) 0.0394(5) Uani 1 1 d . . . . .
S19 S 0.73939(17) 0.37001(15) 0.59396(8) 0.0348(5) Uani 1 1 d . . . . .
S20 S 0.6851(2) 0.39065(18) 0.46708(10) 0.0469(6) Uani 1 1 d . . . . .
N1 N 0.6811(6) 0.6171(4) 0.7492(3) 0.0289(14) Uani 1 1 d . . . . .
N2 N 0.5069(6) 0.5867(5) 0.8185(3) 0.0386(17) Uani 1 1 d . . . . .
C1 C 0.8658(7) 0.3824(6) 0.9701(3) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.9436(6) 0.4232(6) 0.8756(3) 0.0293(17) Uani 1 1 d . . . . .
C3 C 0.9346(6) 0.3297(5) 0.8754(3) 0.0267(16) Uani 1 1 d . . . . .
C4 C 1.0515(6) 0.4164(5) 0.6302(3) 0.0252(16) Uani 1 1 d . . . . .
C5 C 1.0410(6) 0.3230(5) 0.6292(3) 0.0253(16) Uani 1 1 d . . . . .
C6 C 1.1087(7) 0.3665(6) 0.5326(3) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.3605(7) 0.3445(6) 0.9590(3) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.3617(6) 0.3482(5) 0.8480(3) 0.0311(18) Uani 1 1 d . . . . .
C9 C 0.4773(7) 0.3352(5) 0.8732(3) 0.0330(18) Uani 1 1 d . . . . .
C10 C 0.5153(6) 0.3726(5) 0.6122(3) 0.0282(17) Uani 1 1 d . . . . .
C11 C 0.6327(6) 0.3656(5) 0.6385(3) 0.0265(16) Uani 1 1 d . . . . .
C12 C 0.6398(7) 0.3818(5) 0.5291(3) 0.0304(18) Uani 1 1 d . . . . .
C13 C 0.4292(9) 0.5853(7) 0.8566(4) 0.055(3) Uani 1 1 d . . . . .
H13 H 0.4579 0.5743 0.8961 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3093(8) 0.5999(7) 0.8367(4) 0.054(3) Uani 1 1 d . . . . .
H14 H 0.2547 0.6008 0.8625 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2681(7) 0.6134(6) 0.7783(4) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.1852 0.6223 0.7643 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3492(7) 0.6137(5) 0.7406(4) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.3218 0.6231 0.7008 0.045 Uiso 1 1 calc R U . . .
C17 C 0.4699(7) 0.6002(5) 0.7618(3) 0.0307(18) Uani 1 1 d . . . . .
C18 C 0.5614(7) 0.6029(5) 0.7243(3) 0.0303(18) Uani 1 1 d . . . . .
C19 C 0.5333(7) 0.5938(5) 0.6658(3) 0.0353(19) Uani 1 1 d . . . . .
H19 H 0.4527 0.5830 0.6478 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6232(8) 0.6004(5) 0.6324(3) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.6035 0.5957 0.5920 0.049 Uiso 1 1 calc R U . . .
C21 C 0.7424(8) 0.6142(6) 0.6594(4) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.8043 0.6172 0.6375 0.051 Uiso 1 1 calc R U . . .
C22 C 0.7683(7) 0.6231(6) 0.7174(4) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.8486 0.6337 0.7358 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7108(7) 0.6300(5) 0.8122(3) 0.036(2) Uani 1 1 d . . . . .
H23A H 0.6937 0.6943 0.8219 0.043 Uiso 1 1 calc R U . . .
H23B H 0.7971 0.6182 0.8258 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6373(7) 0.5645(6) 0.8413(3) 0.042(2) Uani 1 1 d . . . . .
H24A H 0.6558 0.5731 0.8833 0.050 Uiso 1 1 calc R U . . .
H24B H 0.6550 0.4999 0.8325 0.050 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2 S17 2.319(2) . ?
Au2 S16 2.322(2) . ?
Au2 S14 2.324(2) . ?
Au2 S15 2.329(2) . ?
Au3 S15 2.313(10) . ?
Au3 S14 2.336(13) . ?
Au3 S17 2.339(13) . ?
Au3 S16 2.43(2) . ?
Au1 S6 2.3220(19) . ?
Au1 S4 2.3234(18) . ?
Au1 S7 2.3275(18) . ?
Au1 S5 2.3290(19) . ?
S1 C1 1.653(8) . ?
S2 C1 1.736(9) . ?
S2 C2 1.741(7) . ?
S3 C1 1.726(9) . ?
S3 C3 1.733(7) . ?
S4 C2 1.759(7) . ?
S5 C3 1.746(7) . ?
S6 C4 1.739(7) . ?
S7 C5 1.742(7) . ?
S8 C6 1.731(9) . ?
S8 C4 1.735(7) . ?
S9 C6 1.723(8) . ?
S9 C5 1.749(7) . ?
S10 C6 1.656(8) . ?
S11 C7 1.637(8) . ?
S12 C7 1.740(8) . ?
S12 C8 1.759(7) . ?
S13 C7 1.719(8) . ?
S13 C9 1.749(8) . ?
S14 C8 1.738(7) . ?
S15 C9 1.751(8) . ?
S16 C10 1.757(7) . ?
S17 C11 1.741(7) . ?
S18 C12 1.731(8) . ?
S18 C10 1.745(8) . ?
S19 C12 1.728(8) . ?
S19 C11 1.732(7) . ?
S20 C12 1.637(8) . ?
N1 C22 1.341(10) . ?
N1 C18 1.382(9) . ?
N1 C23 1.470(9) . ?
N2 C17 1.338(9) . ?
N2 C13 1.361(10) . ?
N2 C24 1.501(9) . ?
C2 C3 1.349(11) . ?
C4 C5 1.348(10) . ?
C8 C9 1.340(10) . ?
C10 C11 1.357(10) . ?
C13 C14 1.361(12) . ?
C14 C15 1.381(12) . ?
C15 C16 1.384(11) . ?
C16 C17 1.372(10) . ?
C17 C18 1.474(11) . ?
C18 C19 1.362(10) . ?
C19 C20 1.392(10) . ?
C20 C21 1.389(11) . ?
C21 C22 1.349(11) . ?
C23 C24 1.498(10) . ?

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
S17 Au2 S16 91.69(8) . . ?
S17 Au2 S14 174.83(13) . . ?
S16 Au2 S14 89.18(8) . . ?
S17 Au2 S15 87.98(8) . . ?
S16 Au2 S15 176.63(12) . . ?
S14 Au2 S15 91.44(8) . . ?
S15 Au3 S14 91.5(4) . . ?
S15 Au3 S17 87.9(4) . . ?
S14 Au3 S17 166(2) . . ?
S15 Au3 S16 157(2) . . ?
S14 Au3 S16 86.4(6) . . ?
S17 Au3 S16 88.6(7) . . ?
S6 Au1 S4 88.39(7) . . ?
S6 Au1 S7 90.83(7) . . ?
S4 Au1 S7 179.18(6) . . ?
S6 Au1 S5 179.59(7) . . ?
S4 Au1 S5 91.22(7) . . ?
S7 Au1 S5 89.55(7) . . ?
C1 S2 C2 96.8(4) . . ?
C1 S3 C3 97.5(4) . . ?
C2 S4 Au1 99.4(3) . . ?
C3 S5 Au1 99.8(3) . . ?
C4 S6 Au1 100.0(3) . . ?
C5 S7 Au1 99.5(2) . . ?
C6 S8 C4 97.0(4) . . ?
C6 S9 C5 97.1(4) . . ?
C7 S12 C8 96.8(4) . . ?
C7 S13 C9 97.4(4) . . ?
C8 S14 Au2 99.4(2) . . ?
C8 S14 Au3 97.2(5) . . ?
C9 S15 Au3 97.4(5) . . ?
C9 S15 Au2 99.1(3) . . ?
C10 S16 Au2 99.3(3) . . ?
C10 S16 Au3 99.4(4) . . ?
C11 S17 Au2 100.2(2) . . ?
C11 S17 Au3 102.5(4) . . ?
C12 S18 C10 97.2(3) . . ?
C12 S19 C11 97.5(4) . . ?
C22 N1 C18 121.8(7) . . ?
C22 N1 C23 120.0(6) . . ?
C18 N1 C23 118.2(7) . . ?
C17 N2 C13 122.5(7) . . ?
C17 N2 C24 119.6(6) . . ?
C13 N2 C24 117.7(7) . . ?
S1 C1 S3 123.5(5) . . ?
S1 C1 S2 123.3(5) . . ?
S3 C1 S2 113.0(4) . . ?
C3 C2 S2 116.5(5) . . ?
C3 C2 S4 124.4(6) . . ?
S2 C2 S4 119.1(5) . . ?
C2 C3 S3 116.1(5) . . ?
C2 C3 S5 124.2(5) . . ?
S3 C3 S5 119.7(4) . . ?
C5 C4 S8 116.7(5) . . ?
C5 C4 S6 124.0(5) . . ?
S8 C4 S6 119.3(5) . . ?
C4 C5 S7 124.7(5) . . ?
C4 C5 S9 115.8(5) . . ?
S7 C5 S9 119.5(4) . . ?
S10 C6 S9 123.8(5) . . ?
S10 C6 S8 122.7(5) . . ?
S9 C6 S8 113.4(4) . . ?
S11 C7 S13 124.7(5) . . ?
S11 C7 S12 121.9(5) . . ?
S13 C7 S12 113.4(5) . . ?
C9 C8 S14 125.2(6) . . ?
C9 C8 S12 116.0(6) . . ?
S14 C8 S12 118.7(4) . . ?
C8 C9 S13 116.4(6) . . ?
C8 C9 S15 124.4(6) . . ?
S13 C9 S15 119.2(4) . . ?
C11 C10 S18 115.8(6) . . ?
C11 C10 S16 124.9(6) . . ?
S18 C10 S16 119.3(4) . . ?
C10 C11 S19 116.4(6) . . ?
C10 C11 S17 123.8(6) . . ?
S19 C11 S17 119.8(4) . . ?
S20 C12 S19 122.6(5) . . ?
S20 C12 S18 124.3(5) . . ?
S19 C12 S18 113.1(4) . . ?
C14 C13 N2 119.1(9) . . ?
C13 C14 C15 119.8(9) . . ?
C14 C15 C16 119.9(8) . . ?
C17 C16 C15 119.3(8) . . ?
N2 C17 C16 119.4(7) . . ?
N2 C17 C18 118.5(7) . . ?
C16 C17 C18 122.0(8) . . ?
C19 C18 N1 118.2(7) . . ?
C19 C18 C17 123.0(7) . . ?
N1 C18 C17 118.8(7) . . ?
C18 C19 C20 120.3(8) . . ?
C21 C20 C19 119.5(8) . . ?
C22 C21 C20 119.3(8) . . ?
N1 C22 C21 120.9(8) . . ?
N1 C23 C24 109.8(6) . . ?
C23 C24 N2 106.7(6) . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UV_150K_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1889121'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.1938(3)
_cell_length_b                   14.3070(5)
_cell_length_c                   23.4590(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.819(3)
_cell_angle_gamma                90.0000
_cell_volume                     3690.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10899
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      31.40
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_T_max  0.913

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            18971
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8796
_reflns_number_gt                7376
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1148
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8796
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0652P)²+9.5979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.84
_refine_diff_density_min         -2.19
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.49285(10) 0.65000(10) 0.74211(6) 0.0119(3) Uani 0.843(18) 1 d . U P A
1
Au3 Au 0.4980(8) 0.623(3) 0.7485(6) 0.040(3) Uani 0.157(18) 1 d . U P A 2
Au1 Au -0.00743(2) 0.62817(2) 0.75197(2) 0.01296(10) Uani 1 1 d . . . . .
S1 S -0.1813(2) 0.6142(2) 1.03223(10) 0.0508(7) Uani 1 1 d . . . . .
S2 S -0.09158(17) 0.51980(15) 0.93529(8) 0.0278(4) Uani 1 1 d . . . . .
S3 S -0.11185(17) 0.72058(16) 0.93455(8) 0.0297(5) Uani 1 1 d . . . . .
S4 S -0.00949(15) 0.51131(12) 0.82015(7) 0.0207(4) Uani 1 1 d . . . . .
S5 S -0.03767(16) 0.74235(13) 0.81857(8) 0.0221(4) Uani 1 1 d . . . . .
S6 S 0.02321(16) 0.51363(12) 0.68640(8) 0.0216(4) Uani 1 1 d . . . . .
S7 S -0.00561(15) 0.74403(12) 0.68278(7) 0.0198(4) Uani 1 1 d . . . . .
S8 S 0.09174(16) 0.53152(15) 0.56929(8) 0.0265(4) Uani 1 1 d . . . . .
S9 S 0.07290(17) 0.73239(15) 0.56669(8) 0.0272(4) Uani 1 1 d . . . . .
S10 S 0.1512(2) 0.63441(19) 0.46823(10) 0.0442(6) Uani 1 1 d . . . . .
S11 S 0.3188(2) 0.6581(2) 1.02292(10) 0.0455(6) Uani 1 1 d . . . . .
S12 S 0.50743(17) 0.67524(16) 0.94933(8) 0.0312(5) Uani 1 1 d . . . . .
S13 S 0.25648(16) 0.64316(15) 0.89516(9) 0.0268(4) Uani 1 1 d . . . . .
S14 S 0.59678(15) 0.68193(14) 0.83595(8) 0.0245(4) Uani 1 1 d . . . . .
S15 S 0.30844(15) 0.64135(14) 0.77400(8) 0.0226(4) Uani 1 1 d . . . . .
S16 S 0.67970(15) 0.64292(14) 0.71369(8) 0.0233(4) Uani 1 1 d . . . . .
S17 S 0.38985(15) 0.62837(14) 0.64770(8) 0.0242(4) Uani 1 1 d . . . . .
S18 S 0.73962(15) 0.63003(13) 0.59467(8) 0.0229(4) Uani 1 1 d . . . . .
S19 S 0.48913(16) 0.61537(15) 0.53687(8) 0.0280(4) Uani 1 1 d . . . . .
S20 S 0.68554(19) 0.60829(17) 0.46737(9) 0.0336(5) Uani 1 1 d . . . . .
N1 N 0.6809(5) 0.3836(4) 0.7505(3) 0.0219(13) Uani 1 1 d . . . . .
N2 N 0.5085(6) 0.4179(5) 0.8200(3) 0.0295(15) Uani 1 1 d . . . . .
C1 C -0.1340(7) 0.6180(6) 0.9699(3) 0.0291(19) Uani 1 1 d . . . . .
C2 C -0.0552(5) 0.5769(5) 0.8755(3) 0.0181(14) Uani 1 1 d . . . . .
C3 C -0.0651(6) 0.6705(5) 0.8752(3) 0.0207(15) Uani 1 1 d . . . . .
C4 C 0.0501(5) 0.5836(5) 0.6297(3) 0.0168(14) Uani 1 1 d . . . . .
C5 C 0.0412(5) 0.6774(5) 0.6289(3) 0.0180(14) Uani 1 1 d . . . . .
C6 C 0.1091(7) 0.6334(6) 0.5318(3) 0.0286(19) Uani 1 1 d . . . . .
C7 C 0.3591(7) 0.6574(6) 0.9594(4) 0.0305(18) Uani 1 1 d . . . . .
C8 C 0.4774(6) 0.6687(5) 0.8739(3) 0.0219(15) Uani 1 1 d . . . . .
C9 C 0.3613(6) 0.6537(5) 0.8485(3) 0.0208(15) Uani 1 1 d . . . . .
C10 C 0.6310(6) 0.6339(5) 0.6389(3) 0.0167(14) Uani 1 1 d . . . . .
C11 C 0.5134(6) 0.6278(5) 0.6119(3) 0.0186(15) Uani 1 1 d . . . . .
C12 C 0.6388(6) 0.6174(5) 0.5295(3) 0.0225(16) Uani 1 1 d . . . . .
C13 C 0.4294(7) 0.4198(7) 0.8568(4) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.4583 0.4323 0.8968 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3093(8) 0.4041(7) 0.8376(4) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.2548 0.4048 0.8641 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2661(7) 0.3871(6) 0.7798(4) 0.0322(19) Uani 1 1 d . . . . .
H15 H 0.1820 0.3761 0.7660 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3483(6) 0.3863(5) 0.7415(3) 0.0234(16) Uani 1 1 d . . . . .
H16 H 0.3200 0.3751 0.7013 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4712(7) 0.4017(5) 0.7625(3) 0.0251(16) Uani 1 1 d . . . . .
C18 C 0.5623(6) 0.3981(5) 0.7250(3) 0.0236(15) Uani 1 1 d . . . . .
C19 C 0.5339(7) 0.4082(5) 0.6659(3) 0.0278(17) Uani 1 1 d . . . . .
H19 H 0.4521 0.4195 0.6475 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6229(7) 0.4018(6) 0.6332(4) 0.0316(18) Uani 1 1 d . . . . .
H20 H 0.6024 0.4083 0.5922 0.038 Uiso 1 1 calc R U . . .
C21 C 0.7427(7) 0.3861(5) 0.6596(3) 0.0279(17) Uani 1 1 d . . . . .
H21 H 0.8052 0.3815 0.6374 0.034 Uiso 1 1 calc R U . . .
C22 C 0.7676(7) 0.3776(5) 0.7182(4) 0.0255(16) Uani 1 1 d . . . . .
H22 H 0.8492 0.3669 0.7370 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7117(7) 0.3711(5) 0.8135(3) 0.0255(16) Uani 1 1 d . . . . .
H23A H 0.7996 0.3828 0.8273 0.031 Uiso 1 1 calc R U . . .
H23B H 0.6938 0.3062 0.8238 0.031 Uiso 1 1 calc R U . . .
C24 C 0.6387(7) 0.4379(6) 0.8416(3) 0.0315(18) Uani 1 1 d . . . . .
H24A H 0.6584 0.4306 0.8843 0.038 Uiso 1 1 calc R U . . .
H24B H 0.6576 0.5029 0.8318 0.038 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2 S16 2.314(2) . ?
Au2 S17 2.318(2) . ?
Au2 S15 2.327(2) . ?
Au2 S14 2.334(2) . ?
Au3 S14 2.302(8) . ?
Au3 S15 2.325(8) . ?
Au3 S16 2.348(9) . ?
Au3 S17 2.447(15) . ?
Au1 S6 2.3167(17) . ?
Au1 S4 2.3169(17) . ?
Au1 S7 2.3227(17) . ?
Au1 S5 2.3287(18) . ?
S1 C1 1.647(7) . ?
S2 C1 1.733(8) . ?
S2 C2 1.736(7) . ?
S3 C1 1.726(9) . ?
S3 C3 1.732(7) . ?
S4 C2 1.755(7) . ?
S5 C3 1.751(8) . ?
S6 C4 1.735(7) . ?
S7 C5 1.741(7) . ?
S8 C6 1.732(9) . ?
S8 C4 1.741(7) . ?
S9 C6 1.721(8) . ?
S9 C5 1.752(7) . ?
S10 C6 1.647(8) . ?
S11 C7 1.636(8) . ?
S12 C7 1.739(8) . ?
S12 C8 1.742(7) . ?
S13 C7 1.726(9) . ?
S13 C9 1.754(7) . ?
S14 C8 1.749(7) . ?
S15 C9 1.746(7) . ?
S16 C10 1.741(7) . ?
S17 C11 1.747(7) . ?
S18 C12 1.730(8) . ?
S18 C10 1.741(6) . ?
S19 C12 1.716(7) . ?
S19 C11 1.740(7) . ?
S20 C12 1.645(8) . ?
N1 C22 1.342(9) . ?
N1 C18 1.365(9) . ?
N1 C23 1.464(9) . ?
N2 C13 1.347(9) . ?
N2 C17 1.356(9) . ?
N2 C24 1.478(9) . ?
C2 C3 1.344(11) . ?
C4 C5 1.344(10) . ?
C8 C9 1.341(10) . ?
C10 C11 1.352(9) . ?
C13 C14 1.354(12) . ?
C14 C15 1.373(12) . ?
C15 C16 1.400(10) . ?
C16 C17 1.389(10) . ?
C17 C18 1.468(10) . ?
C18 C19 1.371(10) . ?
C19 C20 1.369(10) . ?
C20 C21 1.385(11) . ?
C21 C22 1.356(11) . ?
C23 C24 1.489(10) . ?

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
S16 Au2 S17 91.91(8) . . ?
S16 Au2 S15 174.11(11) . . ?
S17 Au2 S15 89.31(7) . . ?
S16 Au2 S14 87.87(7) . . ?
S17 Au2 S14 176.36(11) . . ?
S15 Au2 S14 91.28(8) . . ?
S14 Au3 S15 92.1(3) . . ?
S14 Au3 S16 87.8(3) . . ?
S15 Au3 S16 165(2) . . ?
S14 Au3 S17 156.4(19) . . ?
S15 Au3 S17 86.3(5) . . ?
S16 Au3 S17 87.9(5) . . ?
S6 Au1 S4 88.27(7) . . ?
S6 Au1 S7 91.09(6) . . ?
S4 Au1 S7 179.34(6) . . ?
S6 Au1 S5 179.48(6) . . ?
S4 Au1 S5 91.23(6) . . ?
S7 Au1 S5 89.41(6) . . ?
C1 S2 C2 97.0(4) . . ?
C1 S3 C3 97.3(4) . . ?
C2 S4 Au1 99.6(2) . . ?
C3 S5 Au1 99.5(2) . . ?
C4 S6 Au1 99.7(2) . . ?
C5 S7 Au1 99.2(2) . . ?
C6 S8 C4 97.2(4) . . ?
C6 S9 C5 97.4(4) . . ?
C7 S12 C8 97.1(4) . . ?
C7 S13 C9 96.9(4) . . ?
C8 S14 Au3 97.4(4) . . ?
C8 S14 Au2 99.5(3) . . ?
C9 S15 Au3 96.6(3) . . ?
C9 S15 Au2 99.3(2) . . ?
C10 S16 Au2 99.5(2) . . ?
C10 S16 Au3 102.3(3) . . ?
C11 S17 Au2 99.4(2) . . ?
C11 S17 Au3 99.9(3) . . ?
C12 S18 C10 96.7(3) . . ?
C12 S19 C11 97.4(3) . . ?
C22 N1 C18 120.6(6) . . ?
C22 N1 C23 120.3(6) . . ?
C18 N1 C23 119.1(6) . . ?
C13 N2 C17 121.6(7) . . ?
C13 N2 C24 120.1(7) . . ?
C17 N2 C24 118.2(6) . . ?
S1 C1 S3 123.6(5) . . ?
S1 C1 S2 123.4(5) . . ?
S3 C1 S2 112.8(4) . . ?
C3 C2 S2 116.3(5) . . ?
C3 C2 S4 124.3(5) . . ?
S2 C2 S4 119.4(4) . . ?
C2 C3 S3 116.3(5) . . ?
C2 C3 S5 124.3(5) . . ?
S3 C3 S5 119.3(4) . . ?
C5 C4 S6 124.3(5) . . ?
C5 C4 S8 116.5(5) . . ?
S6 C4 S8 119.2(4) . . ?
C4 C5 S7 124.6(5) . . ?
C4 C5 S9 115.8(5) . . ?
S7 C5 S9 119.6(4) . . ?
S10 C6 S9 123.8(5) . . ?
S10 C6 S8 123.1(5) . . ?
S9 C6 S8 113.1(4) . . ?
S11 C7 S13 123.0(5) . . ?
S11 C7 S12 123.7(5) . . ?
S13 C7 S12 113.3(4) . . ?
C9 C8 S12 116.4(5) . . ?
C9 C8 S14 124.2(6) . . ?
S12 C8 S14 119.4(4) . . ?
C8 C9 S15 125.3(5) . . ?
C8 C9 S13 116.3(6) . . ?
S15 C9 S13 118.4(4) . . ?
C11 C10 S16 124.7(5) . . ?
C11 C10 S18 116.5(5) . . ?
S16 C10 S18 118.8(4) . . ?
C10 C11 S19 115.7(5) . . ?
C10 C11 S17 124.3(6) . . ?
S19 C11 S17 119.9(4) . . ?
S20 C12 S19 124.5(5) . . ?
S20 C12 S18 121.9(4) . . ?
S19 C12 S18 113.6(4) . . ?
N2 C13 C14 120.9(8) . . ?
C13 C14 C15 120.1(8) . . ?
C14 C15 C16 118.9(8) . . ?
C17 C16 C15 119.8(8) . . ?
N2 C17 C16 118.6(7) . . ?
N2 C17 C18 118.9(7) . . ?
C16 C17 C18 122.4(7) . . ?
N1 C18 C19 118.8(7) . . ?
N1 C18 C17 118.1(7) . . ?
C19 C18 C17 123.1(7) . . ?
C20 C19 C18 120.2(7) . . ?
C19 C20 C21 120.4(8) . . ?
C22 C21 C20 117.7(7) . . ?
N1 C22 C21 122.3(7) . . ?
N1 C23 C24 108.8(6) . . ?
N2 C24 C23 108.2(6) . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UV_125K
_database_code_depnum_ccdc_archive 'CCDC 1889104'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2060(2)
_cell_length_b                   14.3033(3)
_cell_length_c                   23.4697(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.850(2)
_cell_angle_gamma                90.0000
_cell_volume                     3694.54(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23617
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      31.36
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_T_max  0.913

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            60402
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8909
_reflns_number_gt                7271
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.1004
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8909
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0421P)²+18.6995P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.43
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.49287(11) 0.35001(11) 0.74231(5) 0.0123(4) Uani 0.84(2) 1 d . U P A 1
Au3 Au 0.4981(9) 0.376(3) 0.7479(6) 0.045(3) Uani 0.16(2) 1 d . U P A 2
Au1 Au 0.99276(2) 0.37177(2) 0.75194(2) 0.01369(9) Uani 1 1 d . . . . .
S1 S 1.1519(2) 0.36597(18) 0.46822(9) 0.0425(6) Uani 1 1 d . . . . .
S2 S 1.09159(17) 0.46885(14) 0.56918(8) 0.0262(4) Uani 1 1 d . . . . .
S3 S 1.07331(18) 0.26748(14) 0.56672(8) 0.0271(4) Uani 1 1 d . . . . .
S4 S 1.02307(17) 0.48669(12) 0.68638(8) 0.0217(4) Uani 1 1 d . . . . .
S5 S 0.99423(16) 0.25599(12) 0.68264(8) 0.0200(4) Uani 1 1 d . . . . .
S6 S 0.99034(17) 0.48881(12) 0.82021(8) 0.0216(4) Uani 1 1 d . . . . .
S7 S 0.96267(17) 0.25732(12) 0.81835(8) 0.0223(4) Uani 1 1 d . . . . .
S8 S 0.90893(17) 0.48006(15) 0.93530(8) 0.0279(4) Uani 1 1 d . . . . .
S9 S 0.88843(18) 0.27888(15) 0.93458(8) 0.0290(4) Uani 1 1 d . . . . .
S10 S 0.8189(2) 0.3855(2) 1.03227(10) 0.0500(7) Uani 1 1 d . . . . .
S11 S 0.68573(19) 0.39200(16) 0.46734(9) 0.0336(5) Uani 1 1 d . . . . .
S12 S 0.48913(17) 0.38476(15) 0.53689(8) 0.0279(4) Uani 1 1 d . . . . .
S13 S 0.73955(16) 0.37003(13) 0.59470(8) 0.0227(4) Uani 1 1 d . . . . .
S14 S 0.38993(16) 0.37161(14) 0.64777(8) 0.0241(4) Uani 1 1 d . . . . .
S15 S 0.68005(16) 0.35717(14) 0.71405(8) 0.0232(4) Uani 1 1 d . . . . .
S16 S 0.30847(16) 0.35861(13) 0.77400(8) 0.0229(4) Uani 1 1 d . . . . .
S17 S 0.59684(16) 0.31820(14) 0.83603(8) 0.0265(4) Uani 1 1 d . . . . .
S18 S 0.25652(17) 0.35718(14) 0.89519(8) 0.0263(4) Uani 1 1 d . . . . .
S19 S 0.50744(18) 0.32459(16) 0.94960(9) 0.0327(5) Uani 1 1 d . . . . .
S20 S 0.3189(2) 0.34166(19) 1.02301(10) 0.0429(6) Uani 1 1 d . . . . .
N1 N 0.5086(6) 0.5826(5) 0.8201(3) 0.0294(15) Uani 1 1 d . . . . .
N2 N 0.6811(6) 0.6167(4) 0.7504(3) 0.0217(13) Uani 1 1 d . . . . .
C1 C 1.1095(7) 0.3675(6) 0.5317(4) 0.0320(19) Uani 1 1 d . . . . .
C2 C 1.0501(6) 0.4161(5) 0.6297(3) 0.0174(14) Uani 1 1 d . . . . .
C3 C 1.0408(6) 0.3221(5) 0.6289(3) 0.0188(15) Uani 1 1 d . . . . .
C4 C 0.9455(6) 0.4231(5) 0.8756(3) 0.0189(14) Uani 1 1 d . . . . .
C5 C 0.9355(6) 0.3284(5) 0.8749(3) 0.0179(14) Uani 1 1 d . . . . .
C6 C 0.8666(7) 0.3818(6) 0.9700(4) 0.034(2) Uani 1 1 d . . . . .
C7 C 0.6402(7) 0.3835(5) 0.5294(3) 0.0252(17) Uani 1 1 d . . . . .
C8 C 0.5139(6) 0.3724(5) 0.6124(3) 0.0228(16) Uani 1 1 d . . . . .
C9 C 0.6319(7) 0.3649(5) 0.6386(3) 0.0223(16) Uani 1 1 d . . . . .
C10 C 0.3621(6) 0.3466(5) 0.8491(3) 0.0242(16) Uani 1 1 d . . . . .
C11 C 0.4771(7) 0.3316(5) 0.8737(3) 0.0250(16) Uani 1 1 d . . . . .
C12 C 0.3589(7) 0.3422(6) 0.9591(3) 0.0285(17) Uani 1 1 d . . . . .
C13 C 0.7677(7) 0.6225(5) 0.7185(3) 0.0245(16) Uani 1 1 d . . . . .
H13 H 0.8493 0.6327 0.7374 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7421(7) 0.6141(6) 0.6596(4) 0.0309(18) Uani 1 1 d . . . . .
H14 H 0.8046 0.6182 0.6374 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6233(8) 0.5994(5) 0.6332(3) 0.0306(18) Uani 1 1 d . . . . .
H15 H 0.6032 0.5940 0.5922 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5331(7) 0.5924(5) 0.6654(3) 0.0259(17) Uani 1 1 d . . . . .
H16 H 0.4514 0.5815 0.6469 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5627(6) 0.6016(5) 0.7259(3) 0.0205(15) Uani 1 1 d . . . . .
C18 C 0.4697(7) 0.5986(5) 0.7623(3) 0.0243(16) Uani 1 1 d . . . . .
C19 C 0.3478(7) 0.6131(5) 0.7418(3) 0.0248(16) Uani 1 1 d . . . . .
H19 H 0.3195 0.6234 0.7015 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2663(7) 0.6128(5) 0.7792(4) 0.0291(18) Uani 1 1 d . . . . .
H20 H 0.1821 0.6225 0.7649 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3083(8) 0.5983(6) 0.8368(4) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.2532 0.5998 0.8630 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4294(8) 0.5814(7) 0.8574(3) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.4576 0.5690 0.8975 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6399(7) 0.5621(6) 0.8418(3) 0.0310(18) Uani 1 1 d . . . . .
H23A H 0.6586 0.4970 0.8321 0.037 Uiso 1 1 calc R U . . .
H23B H 0.6598 0.5696 0.8845 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7130(7) 0.6296(5) 0.8132(3) 0.0283(18) Uani 1 1 d . . . . .
H24A H 0.6950 0.6946 0.8234 0.034 Uiso 1 1 calc R U . . .
H24B H 0.8008 0.6180 0.8267 0.034 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2 S15 2.318(2) . ?
Au2 S14 2.321(2) . ?
Au2 S16 2.328(2) . ?
Au2 S17 2.332(2) . ?
Au3 S17 2.306(8) . ?
Au3 S16 2.333(9) . ?
Au3 S15 2.339(9) . ?
Au3 S14 2.434(16) . ?
Au1 S4 2.3198(17) . ?
Au1 S6 2.3208(17) . ?
Au1 S5 2.3235(17) . ?
Au1 S7 2.3283(18) . ?
S1 C1 1.646(8) . ?
S2 C1 1.727(9) . ?
S2 C2 1.747(7) . ?
S3 C1 1.736(8) . ?
S3 C3 1.754(7) . ?
S4 C2 1.742(7) . ?
S5 C3 1.733(7) . ?
S6 C4 1.752(7) . ?
S7 C5 1.744(7) . ?
S8 C6 1.734(9) . ?
S8 C4 1.736(7) . ?
S9 C6 1.730(9) . ?
S9 C5 1.737(7) . ?
S10 C6 1.649(8) . ?
S11 C7 1.637(8) . ?
S12 C7 1.735(8) . ?
S12 C8 1.750(8) . ?
S13 C7 1.726(8) . ?
S13 C9 1.729(7) . ?
S14 C8 1.748(7) . ?
S15 C9 1.756(8) . ?
S16 C10 1.761(8) . ?
S17 C11 1.751(7) . ?
S18 C12 1.721(8) . ?
S18 C10 1.753(7) . ?
S19 C12 1.739(8) . ?
S19 C11 1.753(8) . ?
S20 C12 1.645(8) . ?
N1 C22 1.361(10) . ?
N1 C18 1.363(9) . ?
N1 C23 1.493(10) . ?
N2 C13 1.334(9) . ?
N2 C17 1.360(9) . ?
N2 C24 1.462(9) . ?
C2 C3 1.348(10) . ?
C4 C5 1.358(10) . ?
C8 C9 1.353(10) . ?
C10 C11 1.326(10) . ?
C13 C14 1.365(11) . ?
C14 C15 1.374(11) . ?
C15 C16 1.375(10) . ?
C16 C17 1.401(10) . ?
C17 C18 1.468(10) . ?
C18 C19 1.376(10) . ?
C19 C20 1.381(11) . ?
C20 C21 1.362(12) . ?
C21 C22 1.374(12) . ?
C23 C24 1.503(10) . ?

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
S15 Au2 S14 91.97(8) . . ?
S15 Au2 S16 174.09(11) . . ?
S14 Au2 S16 89.26(8) . . ?
S15 Au2 S17 87.72(8) . . ?
S14 Au2 S17 176.36(10) . . ?
S16 Au2 S17 91.42(8) . . ?
S17 Au3 S16 91.9(3) . . ?
S17 Au3 S15 87.8(3) . . ?
S16 Au3 S15 167(2) . . ?
S17 Au3 S14 158(2) . . ?
S16 Au3 S14 86.5(5) . . ?
S15 Au3 S14 88.7(5) . . ?
S4 Au1 S6 88.23(6) . . ?
S4 Au1 S5 91.11(6) . . ?
S6 Au1 S5 179.25(6) . . ?
S4 Au1 S7 179.53(6) . . ?
S6 Au1 S7 91.32(6) . . ?
S5 Au1 S7 89.34(6) . . ?
C1 S2 C2 97.3(4) . . ?
C1 S3 C3 97.5(4) . . ?
C2 S4 Au1 99.5(2) . . ?
C3 S5 Au1 99.4(2) . . ?
C4 S6 Au1 99.6(2) . . ?
C5 S7 Au1 99.7(2) . . ?
C6 S8 C4 97.2(4) . . ?
C6 S9 C5 97.6(4) . . ?
C7 S12 C8 97.4(4) . . ?
C7 S13 C9 97.3(4) . . ?
C8 S14 Au2 99.1(3) . . ?
C8 S14 Au3 99.4(3) . . ?
C9 S15 Au2 99.7(2) . . ?
C9 S15 Au3 102.3(4) . . ?
C10 S16 Au2 99.1(2) . . ?
C10 S16 Au3 96.7(4) . . ?
C11 S17 Au3 97.4(4) . . ?
C11 S17 Au2 99.2(3) . . ?
C12 S18 C10 96.3(4) . . ?
C12 S19 C11 96.6(4) . . ?
C22 N1 C18 121.2(7) . . ?
C22 N1 C23 119.9(7) . . ?
C18 N1 C23 118.9(6) . . ?
C13 N2 C17 121.8(6) . . ?
C13 N2 C24 119.5(6) . . ?
C17 N2 C24 118.7(6) . . ?
S1 C1 S2 123.6(5) . . ?
S1 C1 S3 123.4(5) . . ?
S2 C1 S3 113.0(4) . . ?
C3 C2 S4 124.3(5) . . ?
C3 C2 S2 116.9(5) . . ?
S4 C2 S2 118.8(4) . . ?
C2 C3 S5 124.6(5) . . ?
C2 C3 S3 115.3(5) . . ?
S5 C3 S3 120.1(4) . . ?
C5 C4 S8 116.5(5) . . ?
C5 C4 S6 124.1(5) . . ?
S8 C4 S6 119.4(4) . . ?
C4 C5 S9 115.8(5) . . ?
C4 C5 S7 124.3(5) . . ?
S9 C5 S7 119.9(4) . . ?
S10 C6 S9 123.5(5) . . ?
S10 C6 S8 123.6(6) . . ?
S9 C6 S8 112.8(4) . . ?
S11 C7 S13 122.8(5) . . ?
S11 C7 S12 124.2(5) . . ?
S13 C7 S12 113.0(4) . . ?
C9 C8 S14 125.4(6) . . ?
C9 C8 S12 115.0(6) . . ?
S14 C8 S12 119.6(4) . . ?
C8 C9 S13 117.2(6) . . ?
C8 C9 S15 123.5(6) . . ?
S13 C9 S15 119.1(4) . . ?
C11 C10 S18 117.3(6) . . ?
C11 C10 S16 124.9(6) . . ?
S18 C10 S16 117.8(4) . . ?
C10 C11 S17 124.9(6) . . ?
C10 C11 S19 116.0(6) . . ?
S17 C11 S19 119.1(4) . . ?
S20 C12 S18 122.9(5) . . ?
S20 C12 S19 123.2(5) . . ?
S18 C12 S19 113.8(4) . . ?
N2 C13 C14 121.8(7) . . ?
C13 C14 C15 118.0(8) . . ?
C14 C15 C16 120.9(8) . . ?
C15 C16 C17 119.4(7) . . ?
N2 C17 C16 118.0(7) . . ?
N2 C17 C18 120.1(7) . . ?
C16 C17 C18 121.9(7) . . ?
N1 C18 C19 118.9(7) . . ?
N1 C18 C17 117.1(7) . . ?
C19 C18 C17 124.0(7) . . ?
C18 C19 C20 120.6(7) . . ?
C21 C20 C19 119.1(8) . . ?
C20 C21 C22 120.7(8) . . ?
N1 C22 C21 119.4(8) . . ?
N1 C23 C24 107.8(6) . . ?
N2 C24 C23 108.6(6) . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UV_200K
_database_code_depnum_ccdc_archive 'CCDC 1889090'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2305(3)
_cell_length_b                   14.3600(4)
_cell_length_c                   23.5036(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.564(2)
_cell_angle_gamma                90.0000
_cell_volume                     3726.18(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21823
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.92
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_T_max  0.914

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            61638
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8985
_reflns_number_gt                7152
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1068
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8985
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0467P)²+11.4340P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.004
_refine_diff_density_max         2.09
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.49336(14) 0.35132(13) 0.74220(7) 0.0186(4) Uani 0.82(2) 1 d . . P A 1
Au3 Au 0.4988(9) 0.376(3) 0.7479(7) 0.048(3) Uani 0.18(2) 1 d . . P A 2
Au1 Au 0.99258(2) 0.37222(2) 0.75219(2) 0.02006(10) Uani 1 1 d . . . . .
S1 S 0.8183(3) 0.3859(2) 1.03221(11) 0.0672(9) Uani 1 1 d . . . . .
S2 S 0.90783(19) 0.48014(16) 0.93533(8) 0.0386(5) Uani 1 1 d . . . . .
S3 S 0.88835(19) 0.27991(16) 0.93463(9) 0.0410(5) Uani 1 1 d . . . . .
S4 S 0.98906(17) 0.48897(13) 0.82016(8) 0.0294(4) Uani 1 1 d . . . . .
S5 S 0.96196(19) 0.25853(13) 0.81856(8) 0.0322(4) Uani 1 1 d . . . . .
S6 S 1.02295(18) 0.48629(13) 0.68651(8) 0.0316(4) Uani 1 1 d . . . . .
S7 S 0.99520(17) 0.25659(13) 0.68326(8) 0.0282(4) Uani 1 1 d . . . . .
S8 S 1.09178(18) 0.46829(16) 0.56955(9) 0.0379(5) Uani 1 1 d . . . . .
S9 S 1.07380(19) 0.26792(16) 0.56733(8) 0.0379(5) Uani 1 1 d . . . . .
S10 S 1.1521(3) 0.3662(2) 0.46894(11) 0.0607(8) Uani 1 1 d . . . . .
S11 S 0.3179(3) 0.3442(2) 1.02233(11) 0.0647(8) Uani 1 1 d . . . . .
S12 S 0.25696(19) 0.35830(16) 0.89512(9) 0.0388(5) Uani 1 1 d . . . . .
S13 S 0.50668(19) 0.32768(18) 0.94913(9) 0.0455(6) Uani 1 1 d . . . . .
S14 S 0.30952(16) 0.35960(14) 0.77415(8) 0.0317(4) Uani 1 1 d . . . . .
S15 S 0.59704(17) 0.32112(15) 0.83574(9) 0.0359(5) Uani 1 1 d . . . . .
S16 S 0.39106(17) 0.37229(15) 0.64819(8) 0.0338(5) Uani 1 1 d . . . . .
S17 S 0.67967(16) 0.35827(15) 0.71364(9) 0.0328(5) Uani 1 1 d . . . . .
S18 S 0.48969(18) 0.38415(16) 0.53713(9) 0.0395(5) Uani 1 1 d . . . . .
S19 S 0.73944(17) 0.37022(14) 0.59440(9) 0.0341(5) Uani 1 1 d . . . . .
S20 S 0.6850(2) 0.39090(18) 0.46725(10) 0.0468(6) Uani 1 1 d . . . . .
N1 N 0.6812(6) 0.6181(4) 0.7494(3) 0.0294(14) Uani 1 1 d . . . . .
N2 N 0.5075(6) 0.5852(5) 0.8196(3) 0.0394(16) Uani 1 1 d . . . . .
C1 C 0.8655(8) 0.3820(6) 0.9701(4) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.9437(6) 0.4231(5) 0.8750(3) 0.0277(16) Uani 1 1 d . . . . .
C3 C 0.9360(6) 0.3296(5) 0.8750(3) 0.0284(16) Uani 1 1 d . . . . .
C4 C 1.0501(6) 0.4170(5) 0.6300(3) 0.0224(15) Uani 1 1 d . . . . .
C5 C 1.0410(6) 0.3224(5) 0.6292(3) 0.0254(16) Uani 1 1 d . . . . .
C6 C 1.1095(7) 0.3674(6) 0.5327(4) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.3598(8) 0.3448(6) 0.9588(4) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.3615(6) 0.3485(5) 0.8491(3) 0.0304(17) Uani 1 1 d . . . . .
C9 C 0.4769(7) 0.3339(5) 0.8731(3) 0.0324(18) Uani 1 1 d . . . . .
C10 C 0.5138(7) 0.3731(5) 0.6120(3) 0.0269(16) Uani 1 1 d . . . . .
C11 C 0.6315(7) 0.3662(5) 0.6383(3) 0.0272(16) Uani 1 1 d . . . . .
C12 C 0.6398(7) 0.3820(5) 0.5297(3) 0.0310(18) Uani 1 1 d . . . . .
C13 C 0.4281(9) 0.5847(7) 0.8567(4) 0.055(3) Uani 1 1 d . . . . .
H13 H 0.4565 0.5736 0.8968 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3077(8) 0.6002(6) 0.8369(4) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.2525 0.6012 0.8631 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2664(8) 0.6144(6) 0.7779(4) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.1828 0.6244 0.7632 0.049 Uiso 1 1 calc R U . . .
C16 C 0.3479(7) 0.6137(5) 0.7419(3) 0.0307(17) Uani 1 1 d . . . . .
H16 H 0.3196 0.6227 0.7017 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4709(7) 0.6002(5) 0.7615(3) 0.0324(17) Uani 1 1 d . . . . .
C18 C 0.5631(7) 0.6030(5) 0.7245(3) 0.0266(16) Uani 1 1 d . . . . .
C19 C 0.5342(7) 0.5935(5) 0.6651(3) 0.0345(18) Uani 1 1 d . . . . .
H19 H 0.4529 0.5822 0.6467 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6236(8) 0.6006(6) 0.6333(4) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.6033 0.5957 0.5924 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7407(8) 0.6145(6) 0.6586(4) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.8027 0.6183 0.6361 0.051 Uiso 1 1 calc R U . . .
C22 C 0.7667(8) 0.6229(5) 0.7180(4) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.8482 0.6325 0.7367 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7115(7) 0.6308(5) 0.8124(3) 0.0339(18) Uani 1 1 d . . . . .
H23A H 0.6938 0.6957 0.8224 0.041 Uiso 1 1 calc R U . . .
H23B H 0.7989 0.6191 0.8260 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6381(8) 0.5643(6) 0.8414(4) 0.046(2) Uani 1 1 d . . . . .
H24A H 0.6565 0.4993 0.8320 0.055 Uiso 1 1 calc R U . . .
H24B H 0.6577 0.5724 0.8839 0.055 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2 S17 2.314(2) . ?
Au2 S16 2.316(2) . ?
Au2 S14 2.326(2) . ?
Au2 S15 2.332(2) . ?
Au3 S15 2.296(8) . ?
Au3 S14 2.331(9) . ?
Au3 S17 2.333(10) . ?
Au3 S16 2.433(17) . ?
Au1 S6 2.3186(18) . ?
Au1 S4 2.3210(18) . ?
Au1 S7 2.3239(18) . ?
Au1 S5 2.3267(19) . ?
S1 C1 1.643(9) . ?
S2 C1 1.738(9) . ?
S2 C2 1.746(7) . ?
S3 C1 1.729(9) . ?
S3 C3 1.741(7) . ?
S4 C2 1.748(8) . ?
S5 C3 1.740(8) . ?
S6 C4 1.731(7) . ?
S7 C5 1.736(7) . ?
S8 C6 1.718(9) . ?
S8 C4 1.740(7) . ?
S9 C6 1.727(8) . ?
S9 C5 1.749(7) . ?
S10 C6 1.654(8) . ?
S11 C7 1.646(8) . ?
S12 C7 1.726(9) . ?
S12 C8 1.741(7) . ?
S13 C7 1.723(9) . ?
S13 C9 1.759(8) . ?
S14 C8 1.760(8) . ?
S15 C9 1.749(8) . ?
S16 C10 1.748(7) . ?
S17 C11 1.757(7) . ?
S18 C12 1.726(8) . ?
S18 C10 1.737(8) . ?
S19 C12 1.724(8) . ?
S19 C11 1.731(8) . ?
S20 C12 1.643(8) . ?
N1 C22 1.317(10) . ?
N1 C18 1.366(9) . ?
N1 C23 1.468(9) . ?
N2 C13 1.356(10) . ?
N2 C17 1.369(9) . ?
N2 C24 1.493(10) . ?
C2 C3 1.347(11) . ?
C4 C5 1.361(10) . ?
C8 C9 1.331(10) . ?
C10 C11 1.357(10) . ?
C13 C14 1.366(12) . ?
C14 C15 1.394(12) . ?
C15 C16 1.355(11) . ?
C16 C17 1.388(10) . ?
C17 C18 1.470(10) . ?
C18 C19 1.380(10) . ?
C19 C20 1.360(11) . ?
C20 C21 1.354(12) . ?
C21 C22 1.378(11) . ?
C23 C24 1.503(11) . ?

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
S17 Au2 S16 91.97(8) . . ?
S17 Au2 S14 174.26(12) . . ?
S16 Au2 S14 89.25(8) . . ?
S17 Au2 S15 87.69(8) . . ?
S16 Au2 S15 176.71(12) . . ?
S14 Au2 S15 91.41(8) . . ?
S15 Au3 S14 92.2(3) . . ?
S15 Au3 S17 88.1(3) . . ?
S14 Au3 S17 167(2) . . ?
S15 Au3 S16 158(2) . . ?
S14 Au3 S16 86.3(5) . . ?
S17 Au3 S16 88.6(5) . . ?
S6 Au1 S4 88.34(7) . . ?
S6 Au1 S7 91.05(7) . . ?
S4 Au1 S7 179.31(7) . . ?
S6 Au1 S5 179.61(7) . . ?
S4 Au1 S5 91.27(7) . . ?
S7 Au1 S5 89.33(7) . . ?
C1 S2 C2 97.2(4) . . ?
C1 S3 C3 97.8(4) . . ?
C2 S4 Au1 99.3(3) . . ?
C3 S5 Au1 99.6(3) . . ?
C4 S6 Au1 99.9(2) . . ?
C5 S7 Au1 99.5(2) . . ?
C6 S8 C4 97.4(4) . . ?
C6 S9 C5 97.1(4) . . ?
C7 S12 C8 96.2(4) . . ?
C7 S13 C9 96.8(4) . . ?
C8 S14 Au2 99.6(2) . . ?
C8 S14 Au3 97.1(4) . . ?
C9 S15 Au3 97.3(4) . . ?
C9 S15 Au2 99.0(3) . . ?
C10 S16 Au2 99.7(3) . . ?
C10 S16 Au3 99.9(3) . . ?
C11 S17 Au2 99.6(3) . . ?
C11 S17 Au3 102.4(4) . . ?
C12 S18 C10 97.3(4) . . ?
C12 S19 C11 96.7(4) . . ?
C22 N1 C18 121.2(7) . . ?
C22 N1 C23 120.1(7) . . ?
C18 N1 C23 118.7(6) . . ?
C13 N2 C17 122.0(8) . . ?
C13 N2 C24 120.0(7) . . ?
C17 N2 C24 118.0(7) . . ?
S1 C1 S3 123.9(6) . . ?
S1 C1 S2 123.4(6) . . ?
S3 C1 S2 112.5(5) . . ?
C3 C2 S2 116.3(6) . . ?
C3 C2 S4 124.5(6) . . ?
S2 C2 S4 119.1(4) . . ?
C2 C3 S5 124.4(6) . . ?
C2 C3 S3 116.0(6) . . ?
S5 C3 S3 119.5(5) . . ?
C5 C4 S6 124.1(5) . . ?
C5 C4 S8 116.2(5) . . ?
S6 C4 S8 119.7(4) . . ?
C4 C5 S7 124.4(5) . . ?
C4 C5 S9 115.6(5) . . ?
S7 C5 S9 120.0(4) . . ?
S10 C6 S8 123.0(5) . . ?
S10 C6 S9 123.3(5) . . ?
S8 C6 S9 113.7(5) . . ?
S11 C7 S13 124.0(5) . . ?
S11 C7 S12 122.0(5) . . ?
S13 C7 S12 114.0(5) . . ?
C9 C8 S12 117.7(6) . . ?
C9 C8 S14 123.8(6) . . ?
S12 C8 S14 118.5(4) . . ?
C8 C9 S15 125.8(6) . . ?
C8 C9 S13 115.2(6) . . ?
S15 C9 S13 118.9(4) . . ?
C11 C10 S18 115.3(6) . . ?
C11 C10 S16 124.5(6) . . ?
S18 C10 S16 120.2(4) . . ?
C10 C11 S19 117.1(6) . . ?
C10 C11 S17 124.0(6) . . ?
S19 C11 S17 118.9(4) . . ?
S20 C12 S19 122.6(5) . . ?
S20 C12 S18 123.8(5) . . ?
S19 C12 S18 113.6(4) . . ?
N2 C13 C14 120.4(9) . . ?
C13 C14 C15 119.5(8) . . ?
C16 C15 C14 118.6(8) . . ?
C15 C16 C17 122.7(8) . . ?
N2 C17 C16 116.8(7) . . ?
N2 C17 C18 118.7(7) . . ?
C16 C17 C18 124.5(7) . . ?
N1 C18 C19 118.7(7) . . ?
N1 C18 C17 118.9(7) . . ?
C19 C18 C17 122.4(7) . . ?
C20 C19 C18 119.2(7) . . ?
C21 C20 C19 121.7(8) . . ?
C20 C21 C22 117.7(8) . . ?
N1 C22 C21 121.5(8) . . ?
N1 C23 C24 109.5(6) . . ?
N2 C24 C23 107.7(7) . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_288K_irr_heating
_database_code_depnum_ccdc_archive 'CCDC 1889251'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.269(3)
_cell_length_b                   14.435(4)
_cell_length_c                   23.580(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.220(3)
_cell_angle_gamma                90.0000
_cell_volume                     3774.8(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7386
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.75
_cell_measurement_temperature    288
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    8.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_T_max  0.915

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      288
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            63473
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_theta_max         31.410
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11233
_reflns_number_gt                7280
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0922
_refine_ls_wR_factor_ref         0.2037
_refine_ls_wR_factor_gt          0.1791
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11233
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0640P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.20
_refine_diff_density_min         -3.15
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2A Au 1.4942(2) 0.1452(2) 0.74251(8) 0.0353(5) Uani 0.915(14) 1 d . . P A 1
Au2B Au 1.5082(11) 0.113(3) 0.7508(8) 0.046(3) Uani 0.085(14) 1 d . . P A 2
Au1 Au 0.99267(4) 0.12727(3) 0.75262(2) 0.03521(16) Uani 1 1 d . . . . .
S1 S 1.1530(4) 0.1336(3) 0.47012(18) 0.0903(15) Uani 1 1 d . . . . .
S2 S 1.0924(3) 0.0322(3) 0.57031(14) 0.0610(9) Uani 1 1 d . . . . .
S3 S 1.0743(3) 0.2310(2) 0.56821(13) 0.0584(9) Uani 1 1 d . . . . .
S4 S 1.0239(3) 0.0139(2) 0.68698(12) 0.0498(8) Uani 1 1 d . . . . .
S5 S 0.9967(3) 0.2424(2) 0.68399(12) 0.0452(7) Uani 1 1 d . . . . .
S6 S 0.9878(3) 0.0112(2) 0.82024(12) 0.0478(8) Uani 1 1 d . . . . .
S7 S 0.9613(3) 0.2405(2) 0.81899(13) 0.0497(8) Uani 1 1 d . . . . .
S8 S 0.9069(3) 0.0203(2) 0.93550(13) 0.0586(9) Uani 1 1 d . . . . .
S9 S 0.8879(3) 0.2190(3) 0.93491(13) 0.0617(10) Uani 1 1 d . . . . .
S10 S 0.8187(4) 0.1141(3) 1.03241(19) 0.0947(16) Uani 1 1 d . . . . .
S11 S 1.6853(4) 0.1107(3) 0.46758(17) 0.0694(11) Uani 1 1 d . . . . .
S12 S 1.4908(3) 0.1161(2) 0.53758(14) 0.0590(9) Uani 1 1 d . . . . .
S13 S 1.7388(3) 0.1296(2) 0.59371(15) 0.0529(8) Uani 1 1 d . . . . .
S14 S 1.3931(3) 0.1261(2) 0.64872(14) 0.0532(9) Uani 1 1 d . . . . .
S15 S 1.6799(3) 0.1396(2) 0.71303(14) 0.0517(8) Uani 1 1 d . . . . .
S16 S 1.3115(3) 0.1387(2) 0.77446(14) 0.0490(8) Uani 1 1 d . . . . .
S17 S 1.5978(3) 0.1733(2) 0.83564(14) 0.0571(9) Uani 1 1 d . . . . .
S18 S 1.2584(3) 0.1401(2) 0.89500(15) 0.0596(9) Uani 1 1 d . . . . .
S19 S 1.5064(3) 0.1667(3) 0.94851(15) 0.0716(11) Uani 1 1 d . . . . .
S20 S 1.3173(5) 0.1525(4) 1.02142(19) 0.1029(16) Uani 1 1 d . . . . .
N27 N 1.3196(9) 0.3810(6) 0.7512(4) 0.045(2) Uani 1 1 d . . . . .
C1 C 1.1120(12) 0.1345(9) 0.5346(6) 0.060(4) Uani 1 1 d . . . . .
C2 C 1.0525(9) 0.0838(8) 0.6304(5) 0.043(3) Uani 1 1 d . . . . .
C3 C 1.0435(9) 0.1775(8) 0.6302(5) 0.041(3) Uani 1 1 d . . . . .
C4 C 0.9410(10) 0.0760(8) 0.8755(5) 0.044(3) Uani 1 1 d . . . . .
C5 C 0.9351(9) 0.1694(8) 0.8759(5) 0.044(3) Uani 1 1 d . . . . .
C6 C 0.8645(12) 0.1165(9) 0.9711(6) 0.063(4) Uani 1 1 d . . . . .
C7 C 1.6406(12) 0.1183(8) 0.5294(6) 0.053(3) Uani 1 1 d . . . . .
C8 C 1.5177(10) 0.1266(7) 0.6122(5) 0.046(3) Uani 1 1 d . . . . .
C9 C 1.6326(10) 0.1336(7) 0.6380(5) 0.041(3) Uani 1 1 d . . . . .
C10 C 1.3624(11) 0.1469(8) 0.8488(5) 0.049(3) Uani 1 1 d . . . . .
C11 C 1.4761(10) 0.1617(8) 0.8731(5) 0.047(3) Uani 1 1 d . . . . .
C12 C 1.3596(13) 0.1506(9) 0.9585(6) 0.068(4) Uani 1 1 d . . . . .
C13 C 1.2340(12) 0.3780(8) 0.7841(5) 0.054(3) Uani 1 1 d . . . . .
H13 H 1.153821 0.371347 0.766373 0.065 Uiso 1 1 calc R U . . .
C14 C 1.2602(15) 0.3842(9) 0.8411(6) 0.075(4) Uani 1 1 d . . . . .
H14 H 1.199722 0.379551 0.863126 0.090 Uiso 1 1 calc R U . . .
C15 C 1.3782(13) 0.3977(8) 0.8670(5) 0.056(3) Uani 1 1 d . . . . .
H15 H 1.397593 0.403446 0.906819 0.068 Uiso 1 1 calc R U . . .
C16 C 1.4660(12) 0.4026(8) 0.8350(5) 0.058(4) Uani 1 1 d . . . . .
H16 H 1.545788 0.411023 0.852829 0.069 Uiso 1 1 calc R U . . .
C17 C 1.4375(11) 0.3951(7) 0.7760(5) 0.046(3) Uani 1 1 d . . . . .
C18 C 1.5321(12) 0.3963(8) 0.7400(5) 0.048(3) Uani 1 1 d . . . . .
C19 C 1.6523(12) 0.3840(8) 0.7604(6) 0.057(4) Uani 1 1 d . . . . .
H19 H 1.680449 0.375701 0.799613 0.068 Uiso 1 1 calc R U . . .
C20 C 1.7314(13) 0.3841(8) 0.7217(7) 0.064(4) Uani 1 1 d . . . . .
H20 H 1.813182 0.375337 0.735475 0.077 Uiso 1 1 calc R U . . .
C21 C 1.6939(16) 0.3964(10) 0.6646(8) 0.089(5) Uani 1 1 d . . . . .
H21 H 1.748691 0.396833 0.639380 0.107 Uiso 1 1 calc R U . . .
C22 C 1.5747(14) 0.4081(10) 0.6450(6) 0.078(5) Uani 1 1 d . . . . .
H22 H 1.546599 0.415480 0.605718 0.094 Uiso 1 1 calc R U . . .
N2 N 1.4943(10) 0.4093(7) 0.6829(5) 0.065(3) Uani 1 1 d . . . . .
C23 C 1.3655(12) 0.4293(9) 0.6598(5) 0.074(4) Uani 1 1 d . . . . .
H23A H 1.348858 0.418798 0.618559 0.089 Uiso 1 1 calc R U . . .
H23B H 1.347913 0.493662 0.666899 0.089 Uiso 1 1 calc R U . . .
C24 C 1.2879(12) 0.3676(8) 0.6887(5) 0.058(4) Uani 1 1 d . . . . .
H24A H 1.203559 0.382646 0.675561 0.070 Uiso 1 1 calc R U . . .
H24B H 1.300470 0.303466 0.679054 0.070 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2A S16 2.317(3) . ?
Au2A S14 2.318(4) . ?
Au2A S15 2.320(4) . ?
Au2A S17 2.332(4) . ?
Au2B S17 2.250(14) . ?
Au2B S15 2.30(2) . ?
Au2B S16 2.409(12) . ?
Au2B S14 2.531(17) . ?
Au1 S6 2.320(3) . ?
Au1 S4 2.322(3) . ?
Au1 S5 2.326(3) . ?
Au1 S7 2.333(3) . ?
S1 C1 1.665(14) . ?
S2 C2 1.728(11) . ?
S2 C1 1.734(13) . ?
S3 C1 1.694(13) . ?
S3 C3 1.742(11) . ?
S4 C2 1.748(12) . ?
S5 C3 1.733(11) . ?
S6 C4 1.759(11) . ?
S7 C5 1.755(12) . ?
S8 C4 1.728(11) . ?
S8 C6 1.734(13) . ?
S9 C5 1.732(11) . ?
S9 C6 1.752(14) . ?
S10 C6 1.618(13) . ?
S11 C7 1.628(14) . ?
S12 C7 1.733(13) . ?
S12 C8 1.737(13) . ?
S13 C7 1.719(14) . ?
S13 C9 1.722(12) . ?
S14 C8 1.773(12) . ?
S15 C9 1.758(11) . ?
S16 C10 1.749(12) . ?
S17 C11 1.766(11) . ?
S18 C12 1.721(15) . ?
S18 C10 1.739(11) . ?
S19 C12 1.727(14) . ?
S19 C11 1.751(12) . ?
S20 C12 1.637(14) . ?
N27 C13 1.342(16) . ?
N27 C17 1.369(14) . ?
N27 C24 1.466(14) . ?
C2 C3 1.356(16) . ?
C4 C5 1.349(16) . ?
C8 C9 1.333(15) . ?
C10 C11 1.325(15) . ?
C13 C14 1.327(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.348(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.476(16) . ?
C18 N2 1.351(14) . ?
C18 C19 1.365(16) . ?
C19 C20 1.386(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.35(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.35(2) . ?
C21 H21 0.9300 . ?
C22 N2 1.382(16) . ?
C22 H22 0.9300 . ?
N2 C23 1.486(15) . ?
C23 C24 1.493(16) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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
S16 Au2A S14 89.46(14) . . ?
S16 Au2A S15 175.4(2) . . ?
S14 Au2A S15 91.53(11) . . ?
S16 Au2A S17 91.48(11) . . ?
S14 Au2A S17 176.71(19) . . ?
S15 Au2A S17 87.77(14) . . ?
S17 Au2B S15 90.2(7) . . ?
S17 Au2B S16 91.2(5) . . ?
S15 Au2B S16 159.3(19) . . ?
S17 Au2B S14 152.9(18) . . ?
S15 Au2B S14 86.8(8) . . ?
S16 Au2B S14 82.6(4) . . ?
S6 Au1 S4 88.52(11) . . ?
S6 Au1 S5 179.34(10) . . ?
S4 Au1 S5 90.91(11) . . ?
S6 Au1 S7 91.13(11) . . ?
S4 Au1 S7 179.65(10) . . ?
S5 Au1 S7 89.44(11) . . ?
C2 S2 C1 96.1(6) . . ?
C1 S3 C3 97.6(6) . . ?
C2 S4 Au1 99.9(4) . . ?
C3 S5 Au1 99.7(4) . . ?
C4 S6 Au1 99.9(4) . . ?
C5 S7 Au1 99.7(4) . . ?
C4 S8 C6 98.3(6) . . ?
C5 S9 C6 97.9(6) . . ?
C7 S12 C8 96.5(6) . . ?
C7 S13 C9 97.5(6) . . ?
C8 S14 Au2A 99.5(4) . . ?
C8 S14 Au2B 98.4(6) . . ?
C9 S15 Au2B 104.9(5) . . ?
C9 S15 Au2A 100.1(4) . . ?
C10 S16 Au2A 99.8(4) . . ?
C10 S16 Au2B 95.2(5) . . ?
C11 S17 Au2B 98.2(7) . . ?
C11 S17 Au2A 98.7(4) . . ?
C12 S18 C10 97.1(6) . . ?
C12 S19 C11 96.5(6) . . ?
C13 N27 C17 120.0(10) . . ?
C13 N27 C24 120.3(10) . . ?
C17 N27 C24 119.7(10) . . ?
S1 C1 S3 124.6(8) . . ?
S1 C1 S2 121.1(8) . . ?
S3 C1 S2 114.1(8) . . ?
C3 C2 S2 117.2(9) . . ?
C3 C2 S4 123.7(8) . . ?
S2 C2 S4 119.1(7) . . ?
C2 C3 S5 124.7(8) . . ?
C2 C3 S3 114.8(8) . . ?
S5 C3 S3 120.4(7) . . ?
C5 C4 S8 116.2(8) . . ?
C5 C4 S6 123.8(8) . . ?
S8 C4 S6 119.9(7) . . ?
C4 C5 S9 116.1(9) . . ?
C4 C5 S7 124.4(8) . . ?
S9 C5 S7 119.3(7) . . ?
S10 C6 S8 125.1(9) . . ?
S10 C6 S9 123.6(8) . . ?
S8 C6 S9 111.2(7) . . ?
S11 C7 S13 122.9(8) . . ?
S11 C7 S12 124.1(8) . . ?
S13 C7 S12 113.0(8) . . ?
C9 C8 S12 116.7(9) . . ?
C9 C8 S14 124.6(10) . . ?
S12 C8 S14 118.7(7) . . ?
C8 C9 S13 116.4(9) . . ?
C8 C9 S15 124.0(9) . . ?
S13 C9 S15 119.6(6) . . ?
C11 C10 S18 116.5(9) . . ?
C11 C10 S16 124.4(9) . . ?
S18 C10 S16 119.1(7) . . ?
C10 C11 S19 116.5(9) . . ?
C10 C11 S17 125.1(9) . . ?
S19 C11 S17 118.4(7) . . ?
S20 C12 S18 122.4(9) . . ?
S20 C12 S19 124.1(10) . . ?
S18 C12 S19 113.4(8) . . ?
C14 C13 N27 122.0(13) . . ?
C14 C13 H13 119.0 . . ?
N27 C13 H13 119.0 . . ?
C13 C14 C15 118.9(14) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 120.5(12) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.9(12) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N27 C17 C16 118.7(12) . . ?
N27 C17 C18 120.0(11) . . ?
C16 C17 C18 121.2(12) . . ?
N2 C18 C19 119.1(12) . . ?
N2 C18 C17 116.3(12) . . ?
C19 C18 C17 124.6(12) . . ?
C18 C19 C20 118.8(14) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 122.3(15) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 118.3(16) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C21 C22 N2 120.4(15) . . ?
C21 C22 H22 119.8 . . ?
N2 C22 H22 119.8 . . ?
C18 N2 C22 121.1(12) . . ?
C18 N2 C23 120.5(11) . . ?
C22 N2 C23 118.4(12) . . ?
N2 C23 C24 109.3(11) . . ?
N2 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
N2 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
N27 C24 C23 108.7(10) . . ?
N27 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
N27 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?

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
C3 S3 C1 S1 179.8(9) . . . . ?
C3 S3 C1 S2 5.0(9) . . . . ?
C2 S2 C1 S1 -179.9(9) . . . . ?
C2 S2 C1 S3 -5.0(9) . . . . ?
C1 S2 C2 C3 3.0(9) . . . . ?
C1 S2 C2 S4 -177.9(7) . . . . ?
Au1 S4 C2 C3 -5.3(9) . . . . ?
Au1 S4 C2 S2 175.7(5) . . . . ?
S2 C2 C3 S5 176.2(6) . . . . ?
S4 C2 C3 S5 -2.8(13) . . . . ?
S2 C2 C3 S3 0.0(11) . . . . ?
S4 C2 C3 S3 -179.0(6) . . . . ?
Au1 S5 C3 C2 9.0(9) . . . . ?
Au1 S5 C3 S3 -175.0(5) . . . . ?
C1 S3 C3 C2 -3.1(9) . . . . ?
C1 S3 C3 S5 -179.4(7) . . . . ?
C6 S8 C4 C5 4.9(10) . . . . ?
C6 S8 C4 S6 -178.3(7) . . . . ?
Au1 S6 C4 C5 -10.1(10) . . . . ?
Au1 S6 C4 S8 173.4(6) . . . . ?
S8 C4 C5 S9 -2.8(12) . . . . ?
S6 C4 C5 S9 -179.4(6) . . . . ?
S8 C4 C5 S7 -178.0(6) . . . . ?
S6 C4 C5 S7 5.4(14) . . . . ?
C6 S9 C5 C4 -0.8(10) . . . . ?
C6 S9 C5 S7 174.7(7) . . . . ?
Au1 S7 C5 C4 2.8(10) . . . . ?
Au1 S7 C5 S9 -172.2(5) . . . . ?
C4 S8 C6 S10 179.3(9) . . . . ?
C4 S8 C6 S9 -5.1(8) . . . . ?
C5 S9 C6 S10 179.6(9) . . . . ?
C5 S9 C6 S8 3.9(8) . . . . ?
C9 S13 C7 S11 179.8(8) . . . . ?
C9 S13 C7 S12 0.0(7) . . . . ?
C8 S12 C7 S11 179.8(8) . . . . ?
C8 S12 C7 S13 -0.3(7) . . . . ?
C7 S12 C8 C9 0.7(10) . . . . ?
C7 S12 C8 S14 -178.6(7) . . . . ?
Au2A S14 C8 C9 1.9(10) . . . . ?
Au2B S14 C8 C9 -9.4(13) . . . . ?
Au2A S14 C8 S12 -178.9(6) . . . . ?
Au2B S14 C8 S12 169.8(10) . . . . ?
S12 C8 C9 S13 -0.8(12) . . . . ?
S14 C8 C9 S13 178.4(6) . . . . ?
S12 C8 C9 S15 -177.0(6) . . . . ?
S14 C8 C9 S15 2.2(15) . . . . ?
C7 S13 C9 C8 0.5(10) . . . . ?
C7 S13 C9 S15 176.9(6) . . . . ?
Au2B S15 C9 C8 7.4(14) . . . . ?
Au2A S15 C9 C8 -4.8(10) . . . . ?
Au2B S15 C9 S13 -168.7(11) . . . . ?
Au2A S15 C9 S13 179.1(5) . . . . ?
C12 S18 C10 C11 -3.2(11) . . . . ?
C12 S18 C10 S16 179.2(7) . . . . ?
Au2A S16 C10 C11 5.5(12) . . . . ?
Au2B S16 C10 C11 17.1(15) . . . . ?
Au2A S16 C10 S18 -177.1(6) . . . . ?
Au2B S16 C10 S18 -165.5(12) . . . . ?
S18 C10 C11 S19 2.9(14) . . . . ?
S16 C10 C11 S19 -179.6(6) . . . . ?
S18 C10 C11 S17 -178.8(7) . . . . ?
S16 C10 C11 S17 -1.4(17) . . . . ?
C12 S19 C11 C10 -1.1(11) . . . . ?
C12 S19 C11 S17 -179.5(8) . . . . ?
Au2B S17 C11 C10 -16.5(15) . . . . ?
Au2A S17 C11 C10 -3.6(12) . . . . ?
Au2B S17 C11 S19 161.7(11) . . . . ?
Au2A S17 C11 S19 174.6(6) . . . . ?
C10 S18 C12 S20 178.2(9) . . . . ?
C10 S18 C12 S19 2.3(9) . . . . ?
C11 S19 C12 S20 -176.9(9) . . . . ?
C11 S19 C12 S18 -1.1(9) . . . . ?
C17 N27 C13 C14 -3.0(17) . . . . ?
C24 N27 C13 C14 175.8(11) . . . . ?
N27 C13 C14 C15 3(2) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C13 N27 C17 C16 2.3(16) . . . . ?
C24 N27 C17 C16 -176.6(10) . . . . ?
C13 N27 C17 C18 178.6(10) . . . . ?
C24 N27 C17 C18 -0.3(15) . . . . ?
C15 C16 C17 N27 -1.1(18) . . . . ?
C15 C16 C17 C18 -177.4(11) . . . . ?
N27 C17 C18 N2 18.0(15) . . . . ?
C16 C17 C18 N2 -165.8(12) . . . . ?
N27 C17 C18 C19 -161.0(12) . . . . ?
C16 C17 C18 C19 15.3(18) . . . . ?
N2 C18 C19 C20 -0.8(18) . . . . ?
C17 C18 C19 C20 178.2(11) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C20 C21 C22 N2 1(2) . . . . ?
C19 C18 N2 C22 1.5(19) . . . . ?
C17 C18 N2 C22 -177.5(11) . . . . ?
C19 C18 N2 C23 -175.8(11) . . . . ?
C17 C18 N2 C23 5.2(17) . . . . ?
C21 C22 N2 C18 -2(2) . . . . ?
C21 C22 N2 C23 175.5(13) . . . . ?
C18 N2 C23 C24 -42.8(16) . . . . ?
C22 N2 C23 C24 139.9(12) . . . . ?
C13 N27 C24 C23 143.8(11) . . . . ?
C17 N27 C24 C23 -37.3(15) . . . . ?
N2 C23 C24 N27 56.3(14) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UV_175K
_database_code_depnum_ccdc_archive 'CCDC 1889100'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2226(3)
_cell_length_b                   14.3422(3)
_cell_length_c                   23.4933(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.659(2)
_cell_angle_gamma                90.0000
_cell_volume                     3716.16(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22631
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      31.06
_cell_measurement_temperature    175
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_T_max  0.913

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      175
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            61109
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.265
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8960
_reflns_number_gt                7193
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1110
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8960
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0515P)²+11.6272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.12
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.50673(12) 0.64921(13) 0.25766(6) 0.0161(4) Uani 0.83(2) 1 d . . P A 1
Au3 Au 0.5022(9) 0.623(3) 0.2526(6) 0.047(3) Uani 0.17(2) 1 d . . P A 2
Au1 Au 0.00736(2) 0.62791(2) 0.24790(2) 0.01759(10) Uani 1 1 d . . . . .
S1 S -0.1521(3) 0.6339(2) 0.53133(11) 0.0545(7) Uani 1 1 d . . . . .
S2 S -0.09179(18) 0.53138(15) 0.43064(9) 0.0337(5) Uani 1 1 d . . . . .
S3 S -0.07355(19) 0.73202(16) 0.43293(8) 0.0344(5) Uani 1 1 d . . . . .
S4 S -0.02286(18) 0.51337(13) 0.31358(8) 0.0282(4) Uani 1 1 d . . . . .
S5 S 0.00523(17) 0.74368(13) 0.31697(8) 0.0248(4) Uani 1 1 d . . . . .
S6 S 0.01046(18) 0.51129(13) 0.17975(8) 0.0261(4) Uani 1 1 d . . . . .
S7 S 0.03764(18) 0.74191(13) 0.18149(8) 0.0279(4) Uani 1 1 d . . . . .
S8 S 0.09189(19) 0.51969(16) 0.06471(8) 0.0343(5) Uani 1 1 d . . . . .
S9 S 0.11177(19) 0.72046(16) 0.06540(9) 0.0368(5) Uani 1 1 d . . . . .
S10 S 0.1816(3) 0.6141(2) -0.03217(11) 0.0624(8) Uani 1 1 d . . . . .
S11 S 0.3144(2) 0.60876(18) 0.53263(10) 0.0423(6) Uani 1 1 d . . . . .
S12 S 0.51062(18) 0.61553(16) 0.46286(9) 0.0343(5) Uani 1 1 d . . . . .
S13 S 0.26066(17) 0.62978(14) 0.40561(9) 0.0297(5) Uani 1 1 d . . . . .
S14 S 0.60938(17) 0.62809(15) 0.35205(9) 0.0308(5) Uani 1 1 d . . . . .
S15 S 0.32033(17) 0.64200(15) 0.28613(9) 0.0293(4) Uani 1 1 d . . . . .
S16 S 0.69058(17) 0.64074(14) 0.22581(9) 0.0293(4) Uani 1 1 d . . . . .
S17 S 0.40336(17) 0.67985(15) 0.16421(9) 0.0324(5) Uani 1 1 d . . . . .
S18 S 0.74303(18) 0.64216(16) 0.10476(9) 0.0344(5) Uani 1 1 d . . . . .
S19 S 0.4933(2) 0.67342(18) 0.05082(9) 0.0411(6) Uani 1 1 d . . . . .
S20 S 0.6817(3) 0.6568(2) -0.02255(11) 0.0569(7) Uani 1 1 d . . . . .
N1 N 0.4925(6) 0.4162(5) 0.1807(3) 0.0348(16) Uani 1 1 d . . . . .
N2 N 0.3190(6) 0.3827(4) 0.2502(3) 0.0254(14) Uani 1 1 d . . . . .
C1 C -0.1103(8) 0.6334(6) 0.4682(4) 0.039(2) Uani 1 1 d . . . . .
C2 C -0.0506(6) 0.5844(6) 0.3696(3) 0.0244(16) Uani 1 1 d . . . . .
C3 C -0.0422(6) 0.6776(5) 0.3708(3) 0.0217(15) Uani 1 1 d . . . . .
C4 C 0.0558(6) 0.5774(5) 0.1244(3) 0.0222(15) Uani 1 1 d . . . . .
C5 C 0.0656(6) 0.6707(5) 0.1252(3) 0.0253(16) Uani 1 1 d . . . . .
C6 C 0.1336(8) 0.6177(6) 0.0302(3) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.3600(7) 0.6173(5) 0.4707(3) 0.0265(17) Uani 1 1 d . . . . .
C8 C 0.4851(7) 0.6278(5) 0.3878(3) 0.0265(17) Uani 1 1 d . . . . .
C9 C 0.3676(6) 0.6337(5) 0.3610(3) 0.0239(16) Uani 1 1 d . . . . .
C10 C 0.6387(7) 0.6519(5) 0.1515(3) 0.0269(16) Uani 1 1 d . . . . .
C11 C 0.5228(7) 0.6667(5) 0.1263(3) 0.0295(18) Uani 1 1 d . . . . .
C12 C 0.6410(8) 0.6565(6) 0.0407(4) 0.036(2) Uani 1 1 d . . . . .
C13 C 0.2330(7) 0.3770(5) 0.2822(4) 0.0298(18) Uani 1 1 d . . . . .
H13 H 0.1514 0.3673 0.2635 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2583(8) 0.3845(6) 0.3406(4) 0.038(2) Uani 1 1 d . . . . .
H14 H 0.1957 0.3792 0.3627 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3768(8) 0.4000(6) 0.3675(4) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.3964 0.4061 0.4084 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4659(8) 0.4066(5) 0.3352(3) 0.0332(19) Uani 1 1 d . . . . .
H16 H 0.5473 0.4174 0.3537 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4380(7) 0.3975(5) 0.2751(3) 0.0263(16) Uani 1 1 d . . . . .
C18 C 0.5301(7) 0.4016(6) 0.2384(3) 0.0310(18) Uani 1 1 d . . . . .
C19 C 0.6519(7) 0.3861(5) 0.2583(4) 0.0298(18) Uani 1 1 d . . . . .
H19 H 0.6800 0.3751 0.2984 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7340(8) 0.3863(6) 0.2212(4) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.8178 0.3761 0.2355 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6926(8) 0.4016(7) 0.1632(4) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.7479 0.4017 0.1371 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5719(8) 0.4167(7) 0.1430(4) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.5432 0.4275 0.1029 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3618(7) 0.4363(6) 0.1583(3) 0.039(2) Uani 1 1 d . . . . .
H23A H 0.3429 0.4279 0.1157 0.047 Uiso 1 1 calc R U . . .
H23B H 0.3424 0.5013 0.1674 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2890(7) 0.3688(5) 0.1873(3) 0.0313(18) Uani 1 1 d . . . . .
H24A H 0.2013 0.3794 0.1734 0.038 Uiso 1 1 calc R U . . .
H24B H 0.3081 0.3039 0.1777 0.038 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2 S15 2.313(2) . ?
Au2 S14 2.322(2) . ?
Au2 S16 2.324(2) . ?
Au2 S17 2.327(2) . ?
Au3 S17 2.313(8) . ?
Au3 S16 2.329(10) . ?
Au3 S15 2.335(9) . ?
Au3 S14 2.423(17) . ?
Au1 S6 2.3201(18) . ?
Au1 S4 2.3212(18) . ?
Au1 S5 2.3248(18) . ?
Au1 S7 2.3280(19) . ?
S1 C1 1.636(8) . ?
S2 C1 1.741(9) . ?
S2 C2 1.759(7) . ?
S3 C1 1.727(9) . ?
S3 C3 1.747(7) . ?
S4 C2 1.737(7) . ?
S5 C3 1.741(7) . ?
S6 C4 1.760(7) . ?
S7 C5 1.745(8) . ?
S8 C6 1.730(9) . ?
S8 C4 1.739(7) . ?
S9 C6 1.729(9) . ?
S9 C5 1.737(7) . ?
S10 C6 1.653(8) . ?
S11 C7 1.635(8) . ?
S12 C7 1.734(8) . ?
S12 C8 1.742(8) . ?
S13 C7 1.726(8) . ?
S13 C9 1.734(8) . ?
S14 C8 1.756(8) . ?
S15 C9 1.744(8) . ?
S16 C10 1.743(8) . ?
S17 C11 1.751(8) . ?
S18 C12 1.727(9) . ?
S18 C10 1.752(7) . ?
S19 C12 1.735(9) . ?
S19 C11 1.746(8) . ?
S20 C12 1.632(9) . ?
N1 C18 1.359(10) . ?
N1 C22 1.367(10) . ?
N1 C23 1.492(10) . ?
N2 C13 1.332(10) . ?
N2 C17 1.372(9) . ?
N2 C24 1.466(9) . ?
C2 C3 1.339(11) . ?
C4 C5 1.342(11) . ?
C8 C9 1.355(10) . ?
C10 C11 1.342(10) . ?
C13 C14 1.352(11) . ?
C14 C15 1.382(11) . ?
C15 C16 1.365(11) . ?
C16 C17 1.394(10) . ?
C17 C18 1.464(11) . ?
C18 C19 1.379(11) . ?
C19 C20 1.380(12) . ?
C20 C21 1.373(13) . ?
C21 C22 1.367(12) . ?
C23 C24 1.510(11) . ?

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
S15 Au2 S14 91.92(8) . . ?
S15 Au2 S16 174.11(12) . . ?
S14 Au2 S16 89.28(8) . . ?
S15 Au2 S17 87.79(8) . . ?
S14 Au2 S17 176.58(12) . . ?
S16 Au2 S17 91.34(8) . . ?
S17 Au3 S16 91.6(3) . . ?
S17 Au3 S15 87.6(3) . . ?
S16 Au3 S15 167(2) . . ?
S17 Au3 S14 158(2) . . ?
S16 Au3 S14 86.8(5) . . ?
S15 Au3 S14 88.9(5) . . ?
S6 Au1 S4 88.36(7) . . ?
S6 Au1 S5 179.39(7) . . ?
S4 Au1 S5 91.14(7) . . ?
S6 Au1 S7 91.21(7) . . ?
S4 Au1 S7 179.56(7) . . ?
S5 Au1 S7 89.30(7) . . ?
C1 S2 C2 97.1(4) . . ?
C1 S3 C3 97.9(4) . . ?
C2 S4 Au1 99.0(3) . . ?
C3 S5 Au1 99.3(2) . . ?
C4 S6 Au1 99.5(3) . . ?
C5 S7 Au1 99.6(3) . . ?
C6 S8 C4 96.6(4) . . ?
C6 S9 C5 97.3(4) . . ?
C7 S12 C8 97.2(4) . . ?
C7 S13 C9 97.6(4) . . ?
C8 S14 Au2 99.2(3) . . ?
C8 S14 Au3 99.5(3) . . ?
C9 S15 Au2 99.9(3) . . ?
C9 S15 Au3 102.2(4) . . ?
C10 S16 Au2 99.5(3) . . ?
C10 S16 Au3 97.4(4) . . ?
C11 S17 Au3 97.7(4) . . ?
C11 S17 Au2 99.4(3) . . ?
C12 S18 C10 97.1(4) . . ?
C12 S19 C11 97.2(4) . . ?
C18 N1 C22 121.9(7) . . ?
C18 N1 C23 119.0(7) . . ?
C22 N1 C23 119.1(7) . . ?
C13 N2 C17 121.2(7) . . ?
C13 N2 C24 120.4(6) . . ?
C17 N2 C24 118.4(6) . . ?
S1 C1 S3 124.4(6) . . ?
S1 C1 S2 123.0(5) . . ?
S3 C1 S2 112.6(5) . . ?
C3 C2 S4 125.4(5) . . ?
C3 C2 S2 116.2(5) . . ?
S4 C2 S2 118.3(5) . . ?
C2 C3 S5 123.8(5) . . ?
C2 C3 S3 116.1(5) . . ?
S5 C3 S3 120.0(4) . . ?
C5 C4 S8 117.1(5) . . ?
C5 C4 S6 124.1(5) . . ?
S8 C4 S6 118.8(4) . . ?
C4 C5 S9 115.7(5) . . ?
C4 C5 S7 124.6(5) . . ?
S9 C5 S7 119.7(5) . . ?
S10 C6 S9 123.3(5) . . ?
S10 C6 S8 123.4(5) . . ?
S9 C6 S8 113.2(4) . . ?
S11 C7 S13 122.6(5) . . ?
S11 C7 S12 124.4(5) . . ?
S13 C7 S12 113.0(5) . . ?
C9 C8 S12 116.1(6) . . ?
C9 C8 S14 124.6(6) . . ?
S12 C8 S14 119.2(4) . . ?
C8 C9 S13 116.1(6) . . ?
C8 C9 S15 124.1(6) . . ?
S13 C9 S15 119.8(4) . . ?
C11 C10 S16 124.9(6) . . ?
C11 C10 S18 116.3(6) . . ?
S16 C10 S18 118.8(4) . . ?
C10 C11 S19 116.2(6) . . ?
C10 C11 S17 124.4(6) . . ?
S19 C11 S17 119.4(5) . . ?
S20 C12 S18 122.8(5) . . ?
S20 C12 S19 124.0(5) . . ?
S18 C12 S19 113.1(5) . . ?
N2 C13 C14 122.1(7) . . ?
C13 C14 C15 118.7(8) . . ?
C16 C15 C14 120.0(8) . . ?
C15 C16 C17 120.4(8) . . ?
N2 C17 C16 117.7(7) . . ?
N2 C17 C18 119.5(7) . . ?
C16 C17 C18 122.8(7) . . ?
N1 C18 C19 117.9(7) . . ?
N1 C18 C17 118.1(7) . . ?
C19 C18 C17 123.9(7) . . ?
C18 C19 C20 121.5(8) . . ?
C21 C20 C19 118.9(9) . . ?
C22 C21 C20 120.1(8) . . ?
N1 C22 C21 119.8(8) . . ?
N1 C23 C24 107.2(6) . . ?
N2 C24 C23 109.0(6) . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dark_270K
_database_code_depnum_ccdc_archive 'CCDC 1892039'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BPY[Au(dmit)2]2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Au C6 S10)2, C12 H12 N2'
_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0006 0.0003 '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'
N N -0.0004 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0297 0.0292 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6055 2.7600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2445(3)
_cell_length_b                   14.4064(4)
_cell_length_c                   23.5274(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.330(7)
_cell_angle_gamma                90.00
_cell_volume                     3749.49(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    270
_cell_measurement_reflns_used    427291
_cell_measurement_theta_min      0.83
_cell_measurement_theta_max      21.67

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_process_details   'R. H. Blessing (1995) Acta Cryst. A51, 33-38.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      270
_diffrn_radiation_wavelength     0.35219
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18002
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.82
_diffrn_reflns_theta_max         17.07
_reflns_number_total             18002
_reflns_number_gt                15961
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO Ver 3.10'
_computing_cell_refinement       'RAPID AUTO Ver 3.10'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  'VESTA (Momma and Izumi, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0307P)²+12.0466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18002
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Au01 Au 0.007816(13) 0.127426(11) 0.247527(6) 0.02406(4) Uani 1 1 d . . .
Au02 Au 0.505970(18) 0.14642(4) 0.257695(12) 0.02518(6) Uani 0.930(2) 1 d P . .
Au03 Au 0.4993(3) 0.1182(4) 0.25038(16) 0.02518(6) Uani 0.070(2) 1 d P . .
S001 S 0.26078(11) 0.12953(11) 0.40617(6) 0.0397(3) Uani 1 1 d . . .
S002 S 0.74272(13) 0.14129(12) 0.10519(6) 0.0455(3) Uani 1 1 d . . .
S003 S -0.1522(2) 0.13430(18) 0.53061(7) 0.0748(7) Uani 1 1 d . . .
S004 S 0.6829(2) 0.1559(2) -0.02187(8) 0.0780(7) Uani 1 1 d . . .
S005 S 0.1815(2) 0.1137(2) -0.03245(8) 0.0803(7) Uani 1 1 d . . .
S006 S 0.60786(10) 0.12642(11) 0.35170(5) 0.0393(3) Uani 1 1 d . . .
S007 S 0.11245(14) 0.21904(13) 0.06523(6) 0.0487(4) Uani 1 1 d . . .
S008 S 0.00475(11) 0.24260(9) 0.31633(5) 0.0330(2) Uani 1 1 d . . .
S009 S -0.09223(13) 0.03240(12) 0.43008(6) 0.0463(3) Uani 1 1 d . . .
S010 S 0.01144(13) 0.01128(9) 0.17951(5) 0.0361(2) Uani 1 1 d . . .
S011 S 0.68971(10) 0.13955(10) 0.22588(5) 0.0371(2) Uani 1 1 d . . .
S012 S 0.50963(11) 0.11546(12) 0.46271(5) 0.0440(3) Uani 1 1 d . . .
S013 S 0.49362(14) 0.17085(14) 0.05132(6) 0.0513(4) Uani 1 1 d . . .
S014 S 0.03887(13) 0.24071(9) 0.18111(5) 0.0376(2) Uani 1 1 d . . .
S015 S 0.40305(11) 0.17684(10) 0.16439(5) 0.0378(3) Uani 1 1 d . . .
S016 S 0.32029(10) 0.14082(10) 0.28698(5) 0.0377(3) Uani 1 1 d . . .
S017 S 0.31467(15) 0.10978(14) 0.53310(7) 0.0542(4) Uani 1 1 d . . .
S018 S 0.09262(14) 0.01962(12) 0.06453(5) 0.0456(3) Uani 1 1 d . . .
S019 S -0.07363(14) 0.23152(12) 0.43218(5) 0.0462(3) Uani 1 1 d . . .
S020 S -0.02373(13) 0.01397(9) 0.31307(5) 0.0381(3) Uani 1 1 d . . .
N001 N 0.6806(4) 0.3818(3) 0.24911(16) 0.0327(7) Uani 1 1 d . . .
N002 N 0.5076(4) 0.4126(4) 0.31895(18) 0.0419(9) Uani 1 1 d . . .
C001 C 0.0656(4) 0.1701(4) 0.12485(18) 0.0326(8) Uani 1 1 d . . .
C002 C 0.7678(5) 0.3766(4) 0.2174(2) 0.0438(12) Uani 1 1 d . . .
H002 H 0.8474 0.3676 0.2357 0.053 Uiso 1 1 calc R . .
C003 C 0.0557(4) 0.0760(4) 0.12440(17) 0.0313(8) Uani 1 1 d . . .
C004 C 0.3686(4) 0.1330(3) 0.36151(19) 0.0304(8) Uani 1 1 d . . .
C005 C 0.6409(6) 0.1548(5) 0.0413(2) 0.0470(13) Uani 1 1 d . . .
C006 C -0.0417(4) 0.1776(4) 0.37060(18) 0.0315(8) Uani 1 1 d . . .
C007 C -0.1099(5) 0.1330(5) 0.4672(2) 0.0501(15) Uani 1 1 d . . .
C008 C 0.5227(4) 0.1639(4) 0.1268(2) 0.0345(9) Uani 1 1 d . . .
C009 C 0.6386(4) 0.1504(4) 0.1517(2) 0.0341(9) Uani 1 1 d . . .
C010 C 0.3491(5) 0.3848(4) 0.2409(3) 0.0408(10) Uani 1 1 d . . .
H010 H 0.3219 0.3757 0.2015 0.049 Uiso 1 1 calc R . .
C011 C 0.5334(5) 0.4041(4) 0.1654(2) 0.0398(10) Uani 1 1 d . . .
H011 H 0.4535 0.4135 0.1478 0.048 Uiso 1 1 calc R . .
C012 C 0.3084(7) 0.3991(6) 0.3360(3) 0.0628(19) Uani 1 1 d . . .
H012 H 0.2542 0.3988 0.3616 0.075 Uiso 1 1 calc R . .
C013 C 0.5632(4) 0.3951(3) 0.22445(19) 0.0309(8) Uani 1 1 d . . .
C014 C 0.2678(6) 0.3853(5) 0.2785(3) 0.0516(14) Uani 1 1 d . . .
H014 H 0.1858 0.3764 0.2647 0.062 Uiso 1 1 calc R . .
C015 C -0.0507(4) 0.0839(4) 0.36976(18) 0.0320(8) Uani 1 1 d . . .
C016 C 0.4709(5) 0.3979(4) 0.2617(2) 0.0355(9) Uani 1 1 d . . .
C017 C 0.6370(5) 0.4323(4) 0.3406(2) 0.0459(12) Uani 1 1 d . . .
H05A H 0.6553 0.4239 0.3821 0.055 Uiso 1 1 calc R . .
H05B H 0.6550 0.4961 0.3320 0.055 Uiso 1 1 calc R . .
C018 C 0.7422(6) 0.3845(5) 0.1585(2) 0.0482(13) Uani 1 1 d . . .
H018 H 0.8032 0.3801 0.1366 0.058 Uiso 1 1 calc R . .
C019 C 0.4851(4) 0.1265(3) 0.38785(19) 0.0320(8) Uani 1 1 d . . .
C020 C 0.7117(5) 0.3681(4) 0.3121(2) 0.0417(11) Uani 1 1 d . . .
H05C H 0.7968 0.3808 0.3254 0.050 Uiso 1 1 calc R . .
H05D H 0.6958 0.3043 0.3218 0.050 Uiso 1 1 calc R . .
C021 C 0.6241(6) 0.3989(4) 0.1324(2) 0.0471(13) Uani 1 1 d . . .
H021 H 0.6048 0.4053 0.0925 0.057 Uiso 1 1 calc R . .
C022 C 0.4277(7) 0.4133(6) 0.3558(3) 0.0590(17) Uani 1 1 d . . .
H022 H 0.4550 0.4236 0.3950 0.071 Uiso 1 1 calc R . .
C023 C 0.3600(4) 0.1174(4) 0.4707(2) 0.0358(9) Uani 1 1 d . . .
C024 C 0.1341(5) 0.1166(5) 0.0299(2) 0.0505(15) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Au01 S020 2.3176(12) . ?
Au01 S010 2.3208(12) . ?
Au01 S008 2.3227(11) . ?
Au01 S014 2.3287(12) . ?
Au02 S006 2.3192(12) . ?
Au02 S016 2.3143(12) . ?
Au02 S011 2.3224(12) . ?
Au02 S015 2.3324(12) . ?
Au03 S015 2.279(3) . ?
Au03 S011 2.336(3) . ?
Au03 S016 2.349(3) . ?
Au03 S006 2.479(4) . ?
S001 C023 1.723(5) . ?
S001 C004 1.741(4) . ?
S002 C005 1.730(6) . ?
S002 C009 1.745(5) . ?
S003 C007 1.645(5) . ?
S004 C005 1.637(5) . ?
S005 C024 1.649(5) . ?
S006 C019 1.746(4) . ?
S007 C024 1.732(7) . ?
S007 C001 1.734(4) . ?
S008 C006 1.737(5) . ?
S009 C007 1.722(7) . ?
S009 C015 1.738(4) . ?
S010 C003 1.741(5) . ?
S011 C009 1.744(5) . ?
S012 C023 1.727(5) . ?
S012 C019 1.740(5) . ?
S013 C005 1.730(6) . ?
S013 C008 1.750(5) . ?
S014 C001 1.738(5) . ?
S015 C008 1.747(5) . ?
S016 C004 1.744(5) . ?
S017 C023 1.642(5) . ?
S018 C024 1.723(7) . ?
S018 C003 1.740(4) . ?
S019 C007 1.727(7) . ?
S019 C006 1.738(4) . ?
S020 C015 1.741(5) . ?
N001 C002 1.337(7) . ?
N001 C013 1.357(6) . ?
N001 C020 1.474(6) . ?
N002 C016 1.353(6) . ?
N002 C022 1.356(7) . ?
N002 C017 1.481(7) . ?
C001 C003 1.360(7) . ?
C002 C018 1.369(8) . ?
C004 C019 1.349(6) . ?
C006 C015 1.354(7) . ?
C008 C009 1.344(6) . ?
C010 C014 1.383(8) . ?
C010 C016 1.382(7) . ?
C011 C013 1.374(7) . ?
C011 C021 1.391(8) . ?
C012 C022 1.355(10) . ?
C012 C014 1.361(10) . ?
C013 C016 1.474(7) . ?
C017 C020 1.487(8) . ?
C018 C021 1.375(9) . ?

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
S020 Au01 S010 88.51(5) . . ?
S020 Au01 S008 90.97(4) . . ?
S010 Au01 S008 179.43(4) . . ?
S020 Au01 S014 179.57(5) . . ?
S010 Au01 S014 91.10(4) . . ?
S008 Au01 S014 89.42(4) . . ?
S006 Au02 S016 91.69(4) . . ?
S006 Au02 S011 89.21(4) . . ?
S016 Au02 S011 175.33(6) . . ?
S006 Au02 S015 176.27(6) . . ?
S016 Au02 S015 87.99(4) . . ?
S011 Au02 S015 91.41(4) . . ?
S015 Au03 S011 92.44(11) . . ?
S015 Au03 S016 88.43(11) . . ?
S011 Au03 S016 162.9(3) . . ?
S015 Au03 S006 155.5(3) . . ?
S011 Au03 S006 85.17(13) . . ?
S016 Au03 S006 87.00(13) . . ?
C023 S001 C004 97.1(2) . . ?
C005 S002 C009 97.1(3) . . ?
C019 S006 Au02 99.56(15) . . ?
C019 S006 Au03 99.93(17) . . ?
Au02 S006 Au03 9.86(12) . . ?
C024 S007 C001 97.5(3) . . ?
C006 S008 Au01 99.85(17) . . ?
C007 S009 C015 97.3(3) . . ?
C003 S010 Au01 99.79(16) . . ?
C009 S011 Au02 99.56(15) . . ?
C009 S011 Au03 96.11(18) . . ?
Au02 S011 Au03 10.89(14) . . ?
C023 S012 C019 97.3(2) . . ?
C005 S013 C008 97.0(2) . . ?
C001 S014 Au01 99.68(16) . . ?
C008 S015 Au03 97.11(18) . . ?
C008 S015 Au02 99.16(16) . . ?
Au03 S015 Au02 10.92(15) . . ?
C004 S016 Au02 99.59(14) . . ?
C004 S016 Au03 103.11(17) . . ?
Au02 S016 Au03 10.84(14) . . ?
C024 S018 C003 97.4(3) . . ?
C007 S019 C006 97.6(3) . . ?
C015 S020 Au01 99.80(16) . . ?
C002 N001 C013 121.6(4) . . ?
C002 N001 C020 119.2(4) . . ?
C013 N001 C020 119.1(4) . . ?
C016 N002 C022 121.3(5) . . ?
C016 N002 C017 118.5(4) . . ?
C022 N002 C017 120.1(5) . . ?
C003 C001 S007 115.8(3) . . ?
C003 C001 S014 124.3(3) . . ?
S007 C001 S014 119.8(3) . . ?
N001 C002 C018 121.2(5) . . ?
C001 C003 S010 124.2(3) . . ?
C001 C003 S018 116.1(3) . . ?
S010 C003 S018 119.6(3) . . ?
C019 C004 S016 124.6(3) . . ?
C019 C004 S001 116.4(3) . . ?
S016 C004 S001 118.9(2) . . ?
S004 C005 S013 124.2(4) . . ?
S004 C005 S002 122.4(4) . . ?
S013 C005 S002 113.4(3) . . ?
C015 C006 S019 115.6(3) . . ?
C015 C006 S008 124.0(3) . . ?
S019 C006 S008 120.4(3) . . ?
S003 C007 S009 123.2(4) . . ?
S003 C007 S019 123.7(4) . . ?
S009 C007 S019 113.0(3) . . ?
C009 C008 S015 124.7(4) . . ?
C009 C008 S013 116.2(3) . . ?
S015 C008 S013 119.1(3) . . ?
C008 C009 S011 124.7(4) . . ?
C008 C009 S002 116.4(4) . . ?
S011 C009 S002 118.9(3) . . ?
C014 C010 C016 119.9(6) . . ?
C013 C011 C021 119.2(5) . . ?
C022 C012 C014 119.9(6) . . ?
N001 C013 C011 119.2(4) . . ?
N001 C013 C016 119.0(4) . . ?
C011 C013 C016 121.8(5) . . ?
C012 C014 C010 119.7(6) . . ?
C006 C015 S009 116.4(3) . . ?
C006 C015 S020 124.4(3) . . ?
S009 C015 S020 119.2(3) . . ?
N002 C016 C010 118.7(5) . . ?
N002 C016 C013 118.4(4) . . ?
C010 C016 C013 123.0(5) . . ?
N002 C017 C020 109.0(5) . . ?
C002 C018 C021 118.4(5) . . ?
C004 C019 S012 115.8(3) . . ?
C004 C019 S006 124.3(4) . . ?
S012 C019 S006 119.8(3) . . ?
N001 C020 C017 108.5(4) . . ?
C018 C021 C011 120.4(5) . . ?
C012 C022 N002 120.4(6) . . ?
S017 C023 S001 122.6(3) . . ?
S017 C023 S012 124.1(3) . . ?
S001 C023 S012 113.3(3) . . ?
S005 C024 S018 123.9(4) . . ?
S005 C024 S007 123.0(4) . . ?
S018 C024 S007 113.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        17.07
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         4.289
_refine_diff_density_min         -2.538
_refine_diff_density_rms         0.186


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dark_30K
_database_code_depnum_ccdc_archive 'CCDC 1892043'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BPY[Au(dmit)2]2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Au C6 S10)2, C12N2H12'
_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0006 0.0003 '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'
N N -0.0004 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0297 0.0292 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6055 2.7600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1847(2)
_cell_length_b                   14.2589(3)
_cell_length_c                   23.4445(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.159(7)
_cell_angle_gamma                90.00
_cell_volume                     3668.27(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    30
_cell_measurement_reflns_used    425497
_cell_measurement_theta_min      0.84
_cell_measurement_theta_max      21.63

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_process_details   'R. H. Blessing (1995) Acta Cryst. A51, 33-38.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      30
_diffrn_radiation_wavelength     0.35219
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17626
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.83
_diffrn_reflns_theta_max         17.07
_reflns_number_total             17626
_reflns_number_gt                17127
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO Ver 3.10'
_computing_cell_refinement       'RAPID AUTO Ver 3.10'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  'VESTA (Momma and Izumi, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0140P)²+64.4269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17626
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_restrained_S_all      1.330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Au01 Au 0.007099(14) 0.128843(12) 0.248335(7) 0.00494(4) Uani 1 1 d . . .
Au02 Au 0.507304(17) 0.15000(3) 0.257492(9) 0.00508(5) Uani 0.9123(14) 1 d P .
.
Au03 Au 0.5010(2) 0.1202(3) 0.25175(10) 0.00508(5) Uani 0.0877(14) 1 d P . .
S001 S 0.25976(11) 0.12957(9) 0.40473(5) 0.00997(19) Uani 1 1 d . . .
S002 S 0.74375(12) 0.14442(11) 0.10492(6) 0.0129(2) Uani 1 1 d . . .
S003 S -0.15195(16) 0.13387(16) 0.53219(6) 0.0252(4) Uani 1 1 d . . .
S004 S 0.68061(15) 0.16170(13) -0.02332(6) 0.0204(3) Uani 1 1 d . . .
S005 S 0.18048(16) 0.11484(18) -0.03205(7) 0.0298(4) Uani 1 1 d . . .
S006 S 0.61067(11) 0.12809(10) 0.35247(5) 0.0113(2) Uani 1 1 d . . .
S007 S 0.11097(13) 0.22208(12) 0.06564(6) 0.0166(3) Uani 1 1 d . . .
S008 S 0.00625(12) 0.24473(9) 0.31802(5) 0.00997(19) Uani 1 1 d . . .
S009 S -0.09147(12) 0.03070(12) 0.43104(6) 0.0152(2) Uani 1 1 d . . .
S010 S 0.00802(12) 0.01169(9) 0.17953(5) 0.0109(2) Uani 1 1 d . . .
S011 S 0.69207(11) 0.14212(10) 0.22631(5) 0.0112(2) Uani 1 1 d . . .
S012 S 0.51133(12) 0.11373(12) 0.46325(6) 0.0143(2) Uani 1 1 d . . .
S013 S 0.49199(13) 0.17810(12) 0.05015(6) 0.0159(2) Uani 1 1 d . . .
S014 S 0.03669(12) 0.24383(9) 0.18187(5) 0.01038(19) Uani 1 1 d . . .
S015 S 0.40291(12) 0.18373(10) 0.16371(5) 0.0116(2) Uani 1 1 d . . .
S016 S 0.32004(11) 0.14349(10) 0.28562(5) 0.0110(2) Uani 1 1 d . . .
S017 S 0.31407(13) 0.10725(12) 0.53259(6) 0.0166(3) Uani 1 1 d . . .
S018 S 0.09006(13) 0.02019(12) 0.06458(6) 0.0161(2) Uani 1 1 d . . .
S019 S -0.07292(13) 0.23263(12) 0.43393(6) 0.0155(2) Uani 1 1 d . . .
S020 S -0.02284(12) 0.01315(9) 0.31386(6) 0.0111(2) Uani 1 1 d . . .
N001 N 0.6819(4) 0.3835(3) 0.25111(18) 0.0092(6) Uani 1 1 d . . .
N002 N 0.5095(4) 0.4198(4) 0.3208(2) 0.0134(7) Uani 1 1 d . . .
C001 C 0.0637(4) 0.1718(4) 0.1251(2) 0.0100(7) Uani 1 1 d . . .
C002 C 0.7689(5) 0.3773(4) 0.2195(2) 0.0133(8) Uani 1 1 d . . .
H002 H 0.8491 0.3672 0.2382 0.016 Uiso 1 1 calc R . .
C003 C 0.0534(4) 0.0772(4) 0.1247(2) 0.0102(7) Uani 1 1 d . . .
C004 C 0.3688(4) 0.1338(4) 0.3607(2) 0.0094(7) Uani 1 1 d . . .
C005 C 0.6400(5) 0.1600(4) 0.0405(2) 0.0146(9) Uani 1 1 d . . .
C006 C -0.0407(4) 0.1778(4) 0.3719(2) 0.0112(8) Uani 1 1 d . . .
C007 C -0.1095(5) 0.1326(5) 0.4687(2) 0.0186(11) Uani 1 1 d . . .
C008 C 0.5216(5) 0.1693(4) 0.1258(2) 0.0118(8) Uani 1 1 d . . .
C009 C 0.6392(4) 0.1541(4) 0.1515(2) 0.0110(7) Uani 1 1 d . . .
C010 C 0.3474(5) 0.3868(4) 0.2417(2) 0.0122(8) Uani 1 1 d . . .
H010 H 0.3195 0.3754 0.2023 0.015 Uiso 1 1 calc R . .
C011 C 0.5326(5) 0.4076(4) 0.1658(2) 0.0132(8) Uani 1 1 d . . .
H011 H 0.4519 0.4176 0.1479 0.016 Uiso 1 1 calc R . .
C012 C 0.3086(5) 0.4053(5) 0.3384(3) 0.0191(10) Uani 1 1 d . . .
H012 H 0.2548 0.4054 0.3641 0.023 Uiso 1 1 calc R . .
C013 C 0.5632(5) 0.3987(4) 0.2258(2) 0.0107(8) Uani 1 1 d . . .
C014 C 0.2667(5) 0.3883(4) 0.2796(2) 0.0153(9) Uani 1 1 d . . .
H014 H 0.1841 0.3778 0.2656 0.018 Uiso 1 1 calc R . .
C015 C -0.0496(4) 0.0836(4) 0.3710(2) 0.0116(8) Uani 1 1 d . . .
C016 C 0.4710(5) 0.4028(4) 0.2630(2) 0.0110(8) Uani 1 1 d . . .
C017 C 0.6403(5) 0.4388(4) 0.3424(2) 0.0141(8) Uani 1 1 d . . .
H05A H 0.6597 0.4315 0.3843 0.017 Uiso 1 1 calc R . .
H05B H 0.6593 0.5027 0.3331 0.017 Uiso 1 1 calc R . .
C018 C 0.7425(5) 0.3855(4) 0.1596(2) 0.0143(8) Uani 1 1 d . . .
H018 H 0.8036 0.3804 0.1379 0.017 Uiso 1 1 calc R . .
C019 C 0.4871(4) 0.1272(4) 0.3878(2) 0.0115(8) Uani 1 1 d . . .
C020 C 0.7139(5) 0.3717(4) 0.3146(2) 0.0139(8) Uani 1 1 d . . .
H05C H 0.8001 0.3837 0.3280 0.017 Uiso 1 1 calc R . .
H05D H 0.6969 0.3079 0.3250 0.017 Uiso 1 1 calc R . .
C021 C 0.6225(5) 0.4015(4) 0.1327(2) 0.0139(8) Uani 1 1 d . . .
H021 H 0.6023 0.4081 0.0925 0.017 Uiso 1 1 calc R . .
C022 C 0.4308(5) 0.4219(4) 0.3580(2) 0.0154(9) Uani 1 1 d . . .
H022 H 0.4597 0.4348 0.3971 0.018 Uiso 1 1 calc R . .
C023 C 0.3597(5) 0.1158(4) 0.4701(2) 0.0117(8) Uani 1 1 d . . .
C024 C 0.1328(5) 0.1181(5) 0.0303(2) 0.0192(11) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Au01 S020 2.3223(12) . ?
Au01 S010 2.3237(13) . ?
Au01 S008 2.3251(12) . ?
Au01 S014 2.3293(12) . ?
Au02 S016 2.3163(12) . ?
Au02 S006 2.3229(12) . ?
Au02 S011 2.3243(12) . ?
Au02 S015 2.3314(13) . ?
Au03 S015 2.326(3) . ?
Au03 S016 2.337(3) . ?
Au03 S011 2.348(3) . ?
Au03 S006 2.444(3) . ?
S001 C023 1.725(5) . ?
S001 C004 1.743(5) . ?
S002 C005 1.732(6) . ?
S002 C009 1.753(5) . ?
S003 C007 1.649(6) . ?
S004 C005 1.645(5) . ?
S005 C024 1.651(5) . ?
S006 C019 1.743(5) . ?
S007 C024 1.738(7) . ?
S007 C001 1.739(5) . ?
S008 C006 1.744(5) . ?
S009 C007 1.732(7) . ?
S009 C015 1.740(5) . ?
S010 C003 1.742(5) . ?
S011 C009 1.747(5) . ?
S012 C023 1.734(5) . ?
S012 C019 1.747(5) . ?
S013 C005 1.733(6) . ?
S013 C008 1.744(5) . ?
S014 C001 1.752(5) . ?
S015 C008 1.747(5) . ?
S016 C004 1.745(5) . ?
S017 C023 1.646(5) . ?
S018 C024 1.725(7) . ?
S018 C003 1.743(5) . ?
S019 C007 1.730(7) . ?
S019 C006 1.748(5) . ?
S020 C015 1.746(5) . ?
N001 C002 1.335(7) . ?
N001 C013 1.363(7) . ?
N001 C020 1.471(7) . ?
N002 C022 1.354(7) . ?
N002 C016 1.361(7) . ?
N002 C017 1.478(7) . ?
C001 C003 1.354(8) . ?
C002 C018 1.384(7) . ?
C004 C019 1.356(7) . ?
C006 C015 1.346(8) . ?
C008 C009 1.355(7) . ?
C010 C014 1.384(8) . ?
C010 C016 1.395(7) . ?
C011 C013 1.386(7) . ?
C011 C021 1.389(8) . ?
C012 C022 1.377(9) . ?
C012 C014 1.389(8) . ?
C013 C016 1.476(7) . ?
C017 C020 1.493(8) . ?
C018 C021 1.386(8) . ?

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
S020 Au01 S010 88.23(5) . . ?
S020 Au01 S008 91.11(5) . . ?
S010 Au01 S008 179.33(5) . . ?
S020 Au01 S014 179.44(5) . . ?
S010 Au01 S014 91.22(5) . . ?
S008 Au01 S014 89.44(5) . . ?
S016 Au02 S006 91.80(4) . . ?
S016 Au02 S011 174.63(5) . . ?
S006 Au02 S011 89.26(4) . . ?
S016 Au02 S015 87.79(4) . . ?
S006 Au02 S015 175.78(5) . . ?
S011 Au02 S015 91.54(4) . . ?
S015 Au03 S016 87.44(9) . . ?
S015 Au03 S011 91.10(9) . . ?
S016 Au03 S011 163.4(2) . . ?
S015 Au03 S006 154.4(2) . . ?
S016 Au03 S006 88.33(9) . . ?
S011 Au03 S006 85.88(9) . . ?
C023 S001 C004 97.0(2) . . ?
C005 S002 C009 96.8(2) . . ?
C019 S006 Au02 99.42(17) . . ?
C019 S006 Au03 99.41(17) . . ?
Au02 S006 Au03 10.36(9) . . ?
C024 S007 C001 97.1(3) . . ?
C006 S008 Au01 99.38(18) . . ?
C007 S009 C015 97.1(3) . . ?
C003 S010 Au01 99.67(17) . . ?
C009 S011 Au02 99.34(17) . . ?
C009 S011 Au03 96.91(18) . . ?
Au02 S011 Au03 10.96(9) . . ?
C023 S012 C019 97.4(2) . . ?
C005 S013 C008 97.1(3) . . ?
C001 S014 Au01 99.39(17) . . ?
C008 S015 Au03 97.55(18) . . ?
C008 S015 Au02 99.47(17) . . ?
Au03 S015 Au02 11.01(10) . . ?
C004 S016 Au02 99.65(16) . . ?
C004 S016 Au03 102.12(17) . . ?
Au02 S016 Au03 11.01(9) . . ?
C024 S018 C003 97.4(3) . . ?
C007 S019 C006 97.3(3) . . ?
C015 S020 Au01 99.59(18) . . ?
C002 N001 C013 121.5(4) . . ?
C002 N001 C020 119.5(4) . . ?
C013 N001 C020 119.0(4) . . ?
C022 N002 C016 121.7(5) . . ?
C022 N002 C017 119.9(5) . . ?
C016 N002 C017 118.4(4) . . ?
C003 C001 S007 116.3(4) . . ?
C003 C001 S014 124.2(4) . . ?
S007 C001 S014 119.4(3) . . ?
N001 C002 C018 121.5(5) . . ?
C001 C003 S010 124.4(4) . . ?
C001 C003 S018 115.9(4) . . ?
S010 C003 S018 119.6(3) . . ?
C019 C004 S001 116.9(4) . . ?
C019 C004 S016 124.3(4) . . ?
S001 C004 S016 118.8(3) . . ?
S004 C005 S002 122.6(3) . . ?
S004 C005 S013 123.8(3) . . ?
S002 C005 S013 113.6(3) . . ?
C015 C006 S008 124.4(4) . . ?
C015 C006 S019 115.7(4) . . ?
S008 C006 S019 119.8(3) . . ?
S003 C007 S019 123.5(4) . . ?
S003 C007 S009 123.5(4) . . ?
S019 C007 S009 113.0(3) . . ?
C009 C008 S013 116.2(4) . . ?
C009 C008 S015 124.1(4) . . ?
S013 C008 S015 119.7(3) . . ?
C008 C009 S011 125.0(4) . . ?
C008 C009 S002 116.2(4) . . ?
S011 C009 S002 118.8(3) . . ?
C014 C010 C016 119.4(5) . . ?
C013 C011 C021 119.9(5) . . ?
C022 C012 C014 119.0(5) . . ?
N001 C013 C011 119.0(5) . . ?
N001 C013 C016 118.8(4) . . ?
C011 C013 C016 122.2(5) . . ?
C010 C014 C012 120.2(5) . . ?
C006 C015 S009 116.7(4) . . ?
C006 C015 S020 124.3(4) . . ?
S009 C015 S020 119.0(3) . . ?
N002 C016 C010 119.2(5) . . ?
N002 C016 C013 118.2(5) . . ?
C010 C016 C013 122.6(5) . . ?
N002 C017 C020 109.0(4) . . ?
C002 C018 C021 118.3(5) . . ?
C004 C019 S006 124.6(4) . . ?
C004 C019 S012 115.3(4) . . ?
S006 C019 S012 120.0(3) . . ?
N001 C020 C017 108.8(4) . . ?
C018 C021 C011 119.9(5) . . ?
N002 C022 C012 120.5(5) . . ?
S017 C023 S001 122.7(3) . . ?
S017 C023 S012 124.0(3) . . ?
S001 C023 S012 113.4(3) . . ?
S005 C024 S018 123.8(4) . . ?
S005 C024 S007 123.1(4) . . ?
S018 C024 S007 113.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        17.07
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         6.655
_refine_diff_density_min         -3.927
_refine_diff_density_rms         0.325


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dark_300K
_database_code_depnum_ccdc_archive 'CCDC 1892256'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BPY[Au(dmit)2]2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Au C6 S10)2, C12 H12 N2'
_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0006 0.0003 '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'
N N -0.0004 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0297 0.0292 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6055 2.7600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2544(3)
_cell_length_b                   14.4276(4)
_cell_length_c                   23.5451(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.203(7)
_cell_angle_gamma                90.00
_cell_volume                     3762.65(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    300
_cell_measurement_reflns_used    427169
_cell_measurement_theta_min      0.83
_cell_measurement_theta_max      21.65

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_process_details   'R. H. Blessing (1995) Acta Cryst. A51, 33-38.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     0.35219
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18058
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.82
_diffrn_reflns_theta_max         17.07
_reflns_number_total             18058
_reflns_number_gt                15670
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO Ver 3.10'
_computing_cell_refinement       'RAPID AUTO Ver 3.10'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  'VESTA (Momma and Izumi, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0345P)²+9.4946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18058
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Au01 Au 0.007733(13) 0.127257(11) 0.247391(6) 0.02730(4) Uani 1 1 d . . .
Au02 Au 0.505495(19) 0.14544(4) 0.257646(12) 0.02852(7) Uani 0.934(2) 1 d P . .
Au03 Au 0.4985(3) 0.1169(5) 0.25058(17) 0.02852(7) Uani 0.066(2) 1 d P . .
S001 S 0.26073(11) 0.12931(11) 0.40634(6) 0.0443(3) Uani 1 1 d . . .
S002 S 0.74231(13) 0.14044(13) 0.10526(6) 0.0510(3) Uani 1 1 d . . .
S003 S -0.1527(2) 0.13423(19) 0.53032(8) 0.0838(7) Uani 1 1 d . . .
S004 S 0.6830(2) 0.1546(2) -0.02159(8) 0.0893(8) Uani 1 1 d . . .
S005 S 0.1814(2) 0.1138(2) -0.03249(8) 0.0875(8) Uani 1 1 d . . .
S006 S 0.60721(10) 0.12578(11) 0.35154(5) 0.0436(3) Uani 1 1 d . . .
S007 S 0.11249(15) 0.21890(13) 0.06520(6) 0.0539(4) Uani 1 1 d . . .
S008 S 0.00422(12) 0.24232(9) 0.31609(5) 0.0370(2) Uani 1 1 d . . .
S009 S -0.09247(14) 0.03248(12) 0.42991(6) 0.0514(3) Uani 1 1 d . . .
S010 S 0.01189(13) 0.01134(9) 0.17951(5) 0.0407(3) Uani 1 1 d . . .
S011 S 0.68907(11) 0.13892(10) 0.22581(5) 0.0411(3) Uani 1 1 d . . .
S012 S 0.50915(12) 0.11553(12) 0.46254(5) 0.0486(3) Uani 1 1 d . . .
S013 S 0.49359(14) 0.16911(15) 0.05147(6) 0.0577(4) Uani 1 1 d . . .
S014 S 0.03900(13) 0.24032(9) 0.18101(5) 0.0419(3) Uani 1 1 d . . .
S015 S 0.40283(11) 0.17514(11) 0.16442(5) 0.0425(3) Uani 1 1 d . . .
S016 S 0.32009(10) 0.14001(11) 0.28715(5) 0.0419(3) Uani 1 1 d . . .
S017 S 0.31479(16) 0.11022(15) 0.53316(7) 0.0604(4) Uani 1 1 d . . .
S018 S 0.09302(14) 0.01981(12) 0.06458(5) 0.0503(3) Uani 1 1 d . . .
S019 S -0.07407(14) 0.23129(12) 0.43188(6) 0.0514(3) Uani 1 1 d . . .
S020 S -0.02396(13) 0.01413(9) 0.31294(5) 0.0428(3) Uani 1 1 d . . .
N001 N 0.6802(4) 0.3813(3) 0.24869(17) 0.0367(8) Uani 1 1 d . . .
N002 N 0.5075(4) 0.4111(4) 0.31856(19) 0.0474(10) Uani 1 1 d . . .
C001 C 0.0658(4) 0.1700(4) 0.12478(18) 0.0358(9) Uani 1 1 d . . .
C002 C 0.7671(5) 0.3767(5) 0.2168(3) 0.0500(13) Uani 1 1 d . . .
H002 H 0.8467 0.3679 0.2350 0.060 Uiso 1 1 calc R . .
C003 C 0.0563(4) 0.0761(4) 0.12448(18) 0.0352(9) Uani 1 1 d . . .
C004 C 0.3684(4) 0.1326(3) 0.36166(19) 0.0340(8) Uani 1 1 d . . .
C005 C 0.6410(6) 0.1534(5) 0.0414(2) 0.0542(15) Uani 1 1 d . . .
C006 C -0.0422(4) 0.1775(4) 0.37039(18) 0.0344(8) Uani 1 1 d . . .
C007 C -0.1102(5) 0.1327(5) 0.4670(2) 0.0552(16) Uani 1 1 d . . .
C008 C 0.5222(4) 0.1629(4) 0.1268(2) 0.0385(9) Uani 1 1 d . . .
C009 C 0.6380(4) 0.1492(4) 0.1517(2) 0.0377(9) Uani 1 1 d . . .
C010 C 0.3493(5) 0.3842(4) 0.2410(3) 0.0455(11) Uani 1 1 d . . .
H010 H 0.3223 0.3751 0.2018 0.055 Uiso 1 1 calc R . .
C011 C 0.5337(5) 0.4032(4) 0.1652(2) 0.0449(11) Uani 1 1 d . . .
H011 H 0.4540 0.4127 0.1475 0.054 Uiso 1 1 calc R . .
C012 C 0.3083(7) 0.3978(6) 0.3358(3) 0.071(2) Uani 1 1 d . . .
H012 H 0.2544 0.3973 0.3616 0.085 Uiso 1 1 calc R . .
C013 C 0.5628(4) 0.3940(3) 0.22429(19) 0.0354(8) Uani 1 1 d . . .
C014 C 0.2676(6) 0.3848(5) 0.2783(3) 0.0584(16) Uani 1 1 d . . .
H014 H 0.1857 0.3764 0.2643 0.070 Uiso 1 1 calc R . .
C015 C -0.0512(4) 0.0837(4) 0.36942(19) 0.0361(9) Uani 1 1 d . . .
C016 C 0.4709(5) 0.3971(4) 0.2614(2) 0.0391(9) Uani 1 1 d . . .
C017 C 0.6364(6) 0.4307(5) 0.3404(2) 0.0528(14) Uani 1 1 d . . .
H05A H 0.6543 0.4215 0.3819 0.063 Uiso 1 1 calc R . .
H05B H 0.6544 0.4946 0.3323 0.063 Uiso 1 1 calc R . .
C018 C 0.7417(6) 0.3847(5) 0.1581(3) 0.0541(14) Uani 1 1 d . . .
H018 H 0.8027 0.3811 0.1362 0.065 Uiso 1 1 calc R . .
C019 C 0.4845(4) 0.1263(4) 0.38768(19) 0.0356(9) Uani 1 1 d . . .
C020 C 0.7114(5) 0.3674(4) 0.3117(2) 0.0466(12) Uani 1 1 d . . .
H05C H 0.7963 0.3804 0.3250 0.056 Uiso 1 1 calc R . .
H05D H 0.6961 0.3035 0.3212 0.056 Uiso 1 1 calc R . .
C021 C 0.6241(6) 0.3980(5) 0.1325(2) 0.0516(13) Uani 1 1 d . . .
H021 H 0.6047 0.4037 0.0926 0.062 Uiso 1 1 calc R . .
C022 C 0.4273(7) 0.4115(6) 0.3553(3) 0.0655(19) Uani 1 1 d . . .
H022 H 0.4547 0.4213 0.3944 0.079 Uiso 1 1 calc R . .
C023 C 0.3598(4) 0.1179(4) 0.4706(2) 0.0393(10) Uani 1 1 d . . .
C024 C 0.1343(5) 0.1169(5) 0.0299(2) 0.0545(16) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Au01 S020 2.3169(12) . ?
Au01 S010 2.3195(12) . ?
Au01 S008 2.3231(12) . ?
Au01 S014 2.3286(12) . ?
Au02 S016 2.3143(12) . ?
Au02 S006 2.3198(12) . ?
Au02 S011 2.3212(12) . ?
Au02 S015 2.3319(13) . ?
Au03 S015 2.282(4) . ?
Au03 S011 2.342(3) . ?
Au03 S016 2.345(4) . ?
Au03 S006 2.477(4) . ?
S001 C023 1.722(5) . ?
S001 C004 1.741(4) . ?
S002 C005 1.728(7) . ?
S002 C009 1.744(5) . ?
S003 C007 1.645(5) . ?
S004 C005 1.635(6) . ?
S005 C024 1.649(5) . ?
S006 C019 1.746(4) . ?
S007 C024 1.728(7) . ?
S007 C001 1.733(4) . ?
S008 C006 1.738(5) . ?
S009 C007 1.719(7) . ?
S009 C015 1.739(4) . ?
S010 C003 1.740(5) . ?
S011 C009 1.745(5) . ?
S012 C023 1.725(5) . ?
S012 C019 1.742(5) . ?
S013 C005 1.732(7) . ?
S013 C008 1.748(5) . ?
S014 C001 1.737(5) . ?
S015 C008 1.744(5) . ?
S016 C004 1.746(5) . ?
S017 C023 1.643(5) . ?
S018 C024 1.725(7) . ?
S018 C003 1.739(4) . ?
S019 C007 1.730(7) . ?
S019 C006 1.735(4) . ?
S020 C015 1.736(5) . ?
N001 C002 1.337(7) . ?
N001 C013 1.357(6) . ?
N001 C020 1.477(6) . ?
N002 C016 1.350(6) . ?
N002 C022 1.356(7) . ?
N002 C017 1.478(8) . ?
C001 C003 1.359(7) . ?
C002 C018 1.365(8) . ?
C004 C019 1.344(6) . ?
C006 C015 1.357(7) . ?
C008 C009 1.346(7) . ?
C010 C014 1.379(8) . ?
C010 C016 1.380(7) . ?
C011 C013 1.378(7) . ?
C011 C021 1.383(8) . ?
C012 C022 1.351(11) . ?
C012 C014 1.365(11) . ?
C013 C016 1.469(7) . ?
C017 C020 1.485(9) . ?
C018 C021 1.368(9) . ?

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
S020 Au01 S010 88.59(5) . . ?
S020 Au01 S008 90.92(5) . . ?
S010 Au01 S008 179.44(5) . . ?
S020 Au01 S014 179.62(5) . . ?
S010 Au01 S014 91.07(4) . . ?
S008 Au01 S014 89.43(4) . . ?
S016 Au02 S006 91.65(4) . . ?
S016 Au02 S011 175.53(6) . . ?
S006 Au02 S011 89.18(4) . . ?
S016 Au02 S015 88.05(4) . . ?
S006 Au02 S015 176.41(6) . . ?
S011 Au02 S015 91.40(4) . . ?
S015 Au03 S011 92.15(12) . . ?
S015 Au03 S016 88.53(12) . . ?
S011 Au03 S016 162.6(3) . . ?
S015 Au03 S006 155.4(3) . . ?
S011 Au03 S006 85.04(14) . . ?
S016 Au03 S006 87.12(14) . . ?
C023 S001 C004 97.0(2) . . ?
C005 S002 C009 97.1(3) . . ?
C019 S006 Au02 99.48(15) . . ?
C019 S006 Au03 99.74(17) . . ?
Au02 S006 Au03 9.98(14) . . ?
C024 S007 C001 97.5(3) . . ?
C006 S008 Au01 99.91(17) . . ?
C007 S009 C015 97.5(3) . . ?
C003 S010 Au01 99.76(17) . . ?
C009 S011 Au02 99.53(16) . . ?
C009 S011 Au03 96.14(18) . . ?
Au02 S011 Au03 10.95(16) . . ?
C023 S012 C019 97.3(2) . . ?
C005 S013 C008 97.1(3) . . ?
C001 S014 Au01 99.76(16) . . ?
C008 S015 Au03 97.45(19) . . ?
C008 S015 Au02 99.31(16) . . ?
Au03 S015 Au02 11.01(16) . . ?
C004 S016 Au02 99.60(15) . . ?
C004 S016 Au03 103.04(18) . . ?
Au02 S016 Au03 10.94(16) . . ?
C024 S018 C003 97.3(3) . . ?
C007 S019 C006 97.6(3) . . ?
C015 S020 Au01 99.91(17) . . ?
C002 N001 C013 121.6(4) . . ?
C002 N001 C020 119.4(4) . . ?
C013 N001 C020 119.0(4) . . ?
C016 N002 C022 121.0(5) . . ?
C016 N002 C017 118.9(4) . . ?
C022 N002 C017 120.0(5) . . ?
C003 C001 S007 115.9(4) . . ?
C003 C001 S014 124.2(3) . . ?
S007 C001 S014 119.8(3) . . ?
N001 C002 C018 121.4(5) . . ?
C001 C003 S018 116.1(3) . . ?
C001 C003 S010 124.3(3) . . ?
S018 C003 S010 119.6(3) . . ?
C019 C004 S001 116.6(4) . . ?
C019 C004 S016 124.5(4) . . ?
S001 C004 S016 118.9(2) . . ?
S004 C005 S002 122.6(4) . . ?
S004 C005 S013 124.1(4) . . ?
S002 C005 S013 113.3(3) . . ?
C015 C006 S019 115.8(3) . . ?
C015 C006 S008 123.7(3) . . ?
S019 C006 S008 120.4(3) . . ?
S003 C007 S009 123.4(4) . . ?
S003 C007 S019 123.6(5) . . ?
S009 C007 S019 113.0(3) . . ?
C009 C008 S015 124.6(4) . . ?
C009 C008 S013 116.1(4) . . ?
S015 C008 S013 119.4(3) . . ?
C008 C009 S002 116.4(4) . . ?
C008 C009 S011 124.7(4) . . ?
S002 C009 S011 118.8(3) . . ?
C014 C010 C016 120.7(6) . . ?
C013 C011 C021 119.4(5) . . ?
C022 C012 C014 119.6(6) . . ?
N001 C013 C011 118.7(5) . . ?
N001 C013 C016 119.2(4) . . ?
C011 C013 C016 122.1(5) . . ?
C012 C014 C010 119.2(6) . . ?
C006 C015 S020 124.5(3) . . ?
C006 C015 S009 116.1(3) . . ?
S020 C015 S009 119.4(3) . . ?
N002 C016 C010 118.4(5) . . ?
N002 C016 C013 118.4(5) . . ?
C010 C016 C013 123.2(5) . . ?
N002 C017 C020 109.0(5) . . ?
C002 C018 C021 118.1(5) . . ?
C004 C019 S012 115.8(3) . . ?
C004 C019 S006 124.5(4) . . ?
S012 C019 S006 119.7(3) . . ?
N001 C020 C017 108.7(4) . . ?
C018 C021 C011 120.8(5) . . ?
C012 C022 N002 121.0(6) . . ?
S017 C023 S001 122.7(3) . . ?
S017 C023 S012 124.0(3) . . ?
S001 C023 S012 113.4(3) . . ?
S005 C024 S018 123.7(4) . . ?
S005 C024 S007 123.1(4) . . ?
S018 C024 S007 113.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        17.07
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         4.181
_refine_diff_density_min         -2.222
_refine_diff_density_rms         0.179


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dark_100K
_database_code_depnum_ccdc_archive 'CCDC 1892042'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BPY[Au(dmit)2]2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Au C6 S10)2, C12 H12 N2'
_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0006 0.0003 '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'
N N -0.0004 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0297 0.0292 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6055 2.7600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1990(2)
_cell_length_b                   14.2937(3)
_cell_length_c                   23.4589(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.966(7)
_cell_angle_gamma                90.00
_cell_volume                     3686.62(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    426577
_cell_measurement_theta_min      0.83
_cell_measurement_theta_max      21.59

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_process_details   'R. H. Blessing (1995) Acta Cryst. A51, 33-38.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.35219
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17692
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.83
_diffrn_reflns_theta_max         17.07
_reflns_number_total             17692
_reflns_number_gt                16877
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO Ver 3.10'
_computing_cell_refinement       'RAPID AUTO Ver 3.10'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  'VESTA (Momma and Izumi, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0239P)²+36.2153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17692
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_restrained_S_all      1.309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Au01 Au 0.007466(13) 0.128474(11) 0.248165(6) 0.00944(4) Uani 1 1 d . . .
Au02 Au 0.507298(16) 0.14965(3) 0.257546(8) 0.00971(5) Uani 0.9171(13) 1 d P .
.
Au03 Au 0.5013(2) 0.1194(3) 0.25189(10) 0.00971(5) Uani 0.0828(13) 1 d P . .
S001 S 0.26023(10) 0.12971(9) 0.40509(5) 0.0168(2) Uani 1 1 d . . .
S002 S 0.74378(11) 0.14392(11) 0.10492(6) 0.0204(2) Uani 1 1 d . . .
S003 S -0.15150(17) 0.13415(16) 0.53199(6) 0.0364(4) Uani 1 1 d . . .
S004 S 0.68112(16) 0.16073(15) -0.02310(7) 0.0330(3) Uani 1 1 d . . .
S005 S 0.18099(17) 0.11440(19) -0.03218(7) 0.0426(5) Uani 1 1 d . . .
S006 S 0.61031(10) 0.12805(10) 0.35234(5) 0.0173(2) Uani 1 1 d . . .
S007 S 0.11167(13) 0.22118(12) 0.06555(5) 0.0243(3) Uani 1 1 d . . .
S008 S 0.00628(11) 0.24415(8) 0.31768(5) 0.01486(18) Uani 1 1 d . . .
S009 S -0.09157(12) 0.03117(11) 0.43091(5) 0.0217(2) Uani 1 1 d . . .
S010 S 0.00880(12) 0.01152(8) 0.17955(5) 0.01630(19) Uani 1 1 d . . .
S011 S 0.69183(10) 0.14176(10) 0.22616(5) 0.0173(2) Uani 1 1 d . . .
S012 S 0.51117(11) 0.11412(11) 0.46318(5) 0.0211(2) Uani 1 1 d . . .
S013 S 0.49258(12) 0.17691(12) 0.05039(6) 0.0236(3) Uani 1 1 d . . .
S014 S 0.03748(12) 0.24293(9) 0.18169(5) 0.01653(19) Uani 1 1 d . . .
S015 S 0.40331(11) 0.18271(9) 0.16389(5) 0.0170(2) Uani 1 1 d . . .
S016 S 0.32039(10) 0.14322(10) 0.28594(5) 0.0172(2) Uani 1 1 d . . .
S017 S 0.31442(13) 0.10772(13) 0.53269(6) 0.0253(3) Uani 1 1 d . . .
S018 S 0.09079(13) 0.01987(12) 0.06456(5) 0.0231(3) Uani 1 1 d . . .
S019 S -0.07258(12) 0.23251(11) 0.43359(5) 0.0221(2) Uani 1 1 d . . .
S020 S -0.02299(12) 0.01330(9) 0.31369(5) 0.01694(19) Uani 1 1 d . . .
N001 N 0.6817(4) 0.3833(3) 0.25067(16) 0.0148(6) Uani 1 1 d . . .
N002 N 0.5090(4) 0.4185(3) 0.32046(18) 0.0200(8) Uani 1 1 d . . .
C001 C 0.0646(4) 0.1710(4) 0.12512(19) 0.0160(7) Uani 1 1 d . . .
C002 C 0.7686(5) 0.3774(4) 0.2191(2) 0.0200(8) Uani 1 1 d . . .
H002 H 0.8486 0.3676 0.2378 0.024 Uiso 1 1 calc R . .
C003 C 0.0539(4) 0.0767(4) 0.12464(18) 0.0150(7) Uani 1 1 d . . .
C004 C 0.3687(4) 0.1340(3) 0.36088(19) 0.0141(7) Uani 1 1 d . . .
C005 C 0.6406(5) 0.1594(4) 0.0405(2) 0.0209(9) Uani 1 1 d . . .
C006 C -0.0407(4) 0.1775(4) 0.37169(19) 0.0157(7) Uani 1 1 d . . .
C007 C -0.1090(5) 0.1326(5) 0.4685(2) 0.0259(11) Uani 1 1 d . . .
C008 C 0.5223(4) 0.1686(3) 0.1259(2) 0.0167(7) Uani 1 1 d . . .
C009 C 0.6393(4) 0.1538(4) 0.1515(2) 0.0161(7) Uani 1 1 d . . .
C010 C 0.3480(4) 0.3866(4) 0.2415(2) 0.0190(8) Uani 1 1 d . . .
H010 H 0.3204 0.3751 0.2022 0.023 Uiso 1 1 calc R . .
C011 C 0.5327(5) 0.4074(4) 0.1657(2) 0.0190(8) Uani 1 1 d . . .
H011 H 0.4523 0.4176 0.1477 0.023 Uiso 1 1 calc R . .
C012 C 0.3082(6) 0.4040(5) 0.3379(3) 0.0295(12) Uani 1 1 d . . .
H012 H 0.2546 0.4036 0.3637 0.035 Uiso 1 1 calc R . .
C013 C 0.5631(4) 0.3983(3) 0.22567(19) 0.0152(7) Uani 1 1 d . . .
C014 C 0.2669(5) 0.3882(4) 0.2795(3) 0.0232(9) Uani 1 1 d . . .
H014 H 0.1844 0.3785 0.2655 0.028 Uiso 1 1 calc R . .
C015 C -0.0501(4) 0.0837(4) 0.37068(19) 0.0152(7) Uani 1 1 d . . .
C016 C 0.4712(4) 0.4023(3) 0.2629(2) 0.0164(7) Uani 1 1 d . . .
C017 C 0.6393(5) 0.4381(4) 0.3421(2) 0.0206(9) Uani 1 1 d . . .
H05A H 0.6585 0.4309 0.3839 0.025 Uiso 1 1 calc R . .
H05B H 0.6580 0.5019 0.3327 0.025 Uiso 1 1 calc R . .
C018 C 0.7426(5) 0.3856(4) 0.1594(2) 0.0222(9) Uani 1 1 d . . .
H018 H 0.8037 0.3807 0.1377 0.027 Uiso 1 1 calc R . .
C019 C 0.4867(4) 0.1272(4) 0.38777(19) 0.0164(7) Uani 1 1 d . . .
C020 C 0.7134(5) 0.3709(4) 0.3140(2) 0.0191(8) Uani 1 1 d . . .
H05C H 0.7994 0.3828 0.3275 0.023 Uiso 1 1 calc R . .
H05D H 0.6964 0.3071 0.3242 0.023 Uiso 1 1 calc R . .
C021 C 0.6231(5) 0.4012(4) 0.1328(2) 0.0217(9) Uani 1 1 d . . .
H021 H 0.6032 0.4075 0.0926 0.026 Uiso 1 1 calc R . .
C022 C 0.4303(5) 0.4206(5) 0.3574(2) 0.0249(10) Uani 1 1 d . . .
H022 H 0.4588 0.4333 0.3965 0.030 Uiso 1 1 calc R . .
C023 C 0.3600(4) 0.1165(4) 0.4701(2) 0.0178(8) Uani 1 1 d . . .
C024 C 0.1332(5) 0.1177(5) 0.0301(2) 0.0275(12) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Au01 S020 2.3214(12) . ?
Au01 S010 2.3226(12) . ?
Au01 S008 2.3240(11) . ?
Au01 S014 2.3281(12) . ?
Au02 S016 2.3160(11) . ?
Au02 S006 2.3227(12) . ?
Au02 S011 2.3247(12) . ?
Au02 S015 2.3309(12) . ?
Au03 S015 2.328(2) . ?
Au03 S016 2.339(2) . ?
Au03 S011 2.347(2) . ?
Au03 S006 2.442(3) . ?
S001 C023 1.722(5) . ?
S001 C004 1.742(4) . ?
S002 C005 1.733(6) . ?
S002 C009 1.751(5) . ?
S003 C007 1.649(5) . ?
S004 C005 1.641(5) . ?
S005 C024 1.649(5) . ?
S006 C019 1.745(5) . ?
S007 C024 1.736(7) . ?
S007 C001 1.739(4) . ?
S008 C006 1.744(5) . ?
S009 C007 1.727(7) . ?
S009 C015 1.740(4) . ?
S010 C003 1.740(5) . ?
S011 C009 1.747(5) . ?
S012 C023 1.731(5) . ?
S012 C019 1.748(5) . ?
S013 C005 1.734(6) . ?
S013 C008 1.744(5) . ?
S014 C001 1.750(5) . ?
S015 C008 1.750(5) . ?
S016 C004 1.743(4) . ?
S017 C023 1.648(5) . ?
S018 C024 1.727(7) . ?
S018 C003 1.743(4) . ?
S019 C007 1.732(7) . ?
S019 C006 1.747(5) . ?
S020 C015 1.745(5) . ?
N001 C002 1.333(7) . ?
N001 C013 1.362(6) . ?
N001 C020 1.472(6) . ?
N002 C022 1.349(7) . ?
N002 C016 1.356(6) . ?
N002 C017 1.478(7) . ?
C001 C003 1.354(7) . ?
C002 C018 1.381(7) . ?
C004 C019 1.355(6) . ?
C006 C015 1.345(7) . ?
C008 C009 1.350(7) . ?
C010 C014 1.388(7) . ?
C010 C016 1.394(7) . ?
C011 C021 1.388(7) . ?
C011 C013 1.390(7) . ?
C012 C022 1.376(9) . ?
C012 C014 1.381(9) . ?
C013 C016 1.473(7) . ?
C017 C020 1.501(8) . ?
C018 C021 1.383(8) . ?

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
S020 Au01 S010 88.25(4) . . ?
S020 Au01 S008 91.08(4) . . ?
S010 Au01 S008 179.32(4) . . ?
S020 Au01 S014 179.43(4) . . ?
S010 Au01 S014 91.19(4) . . ?
S008 Au01 S014 89.48(4) . . ?
S016 Au02 S006 91.77(4) . . ?
S016 Au02 S011 174.66(5) . . ?
S006 Au02 S011 89.27(4) . . ?
S016 Au02 S015 87.84(4) . . ?
S006 Au02 S015 175.90(5) . . ?
S011 Au02 S015 91.50(4) . . ?
S015 Au03 S016 87.35(9) . . ?
S015 Au03 S011 90.99(9) . . ?
S016 Au03 S011 163.1(2) . . ?
S015 Au03 S006 154.2(2) . . ?
S016 Au03 S006 88.27(9) . . ?
S011 Au03 S006 85.93(9) . . ?
C023 S001 C004 97.0(2) . . ?
C005 S002 C009 96.8(2) . . ?
C019 S006 Au02 99.36(15) . . ?
C019 S006 Au03 99.38(16) . . ?
Au02 S006 Au03 10.53(9) . . ?
C024 S007 C001 97.2(3) . . ?
C006 S008 Au01 99.44(17) . . ?
C007 S009 C015 97.2(3) . . ?
C003 S010 Au01 99.72(16) . . ?
C009 S011 Au02 99.37(15) . . ?
C009 S011 Au03 97.01(17) . . ?
Au02 S011 Au03 11.11(9) . . ?
C023 S012 C019 97.2(2) . . ?
C005 S013 C008 97.1(2) . . ?
C001 S014 Au01 99.40(16) . . ?
C008 S015 Au03 97.49(17) . . ?
C008 S015 Au02 99.43(16) . . ?
Au03 S015 Au02 11.16(10) . . ?
C004 S016 Au02 99.72(15) . . ?
C004 S016 Au03 102.15(16) . . ?
Au02 S016 Au03 11.15(9) . . ?
C024 S018 C003 97.5(3) . . ?
C007 S019 C006 97.2(3) . . ?
C015 S020 Au01 99.62(17) . . ?
C002 N001 C013 121.7(4) . . ?
C002 N001 C020 119.4(4) . . ?
C013 N001 C020 118.8(4) . . ?
C022 N002 C016 121.6(5) . . ?
C022 N002 C017 119.9(4) . . ?
C016 N002 C017 118.4(4) . . ?
C003 C001 S007 116.3(4) . . ?
C003 C001 S014 124.3(3) . . ?
S007 C001 S014 119.4(3) . . ?
N001 C002 C018 121.5(5) . . ?
C001 C003 S018 115.9(3) . . ?
C001 C003 S010 124.4(3) . . ?
S018 C003 S010 119.7(3) . . ?
C019 C004 S001 116.7(3) . . ?
C019 C004 S016 124.3(3) . . ?
S001 C004 S016 119.0(2) . . ?
S004 C005 S002 122.7(3) . . ?
S004 C005 S013 123.8(3) . . ?
S002 C005 S013 113.5(3) . . ?
C015 C006 S008 124.4(3) . . ?
C015 C006 S019 115.8(3) . . ?
S008 C006 S019 119.7(3) . . ?
S003 C007 S009 123.5(4) . . ?
S003 C007 S019 123.4(4) . . ?
S009 C007 S019 113.1(3) . . ?
C009 C008 S013 116.3(4) . . ?
C009 C008 S015 124.1(4) . . ?
S013 C008 S015 119.5(3) . . ?
C008 C009 S011 125.0(4) . . ?
C008 C009 S002 116.3(4) . . ?
S011 C009 S002 118.7(3) . . ?
C014 C010 C016 119.3(5) . . ?
C021 C011 C013 119.6(5) . . ?
C022 C012 C014 118.8(5) . . ?
N001 C013 C011 118.8(4) . . ?
N001 C013 C016 119.0(4) . . ?
C011 C013 C016 122.2(4) . . ?
C012 C014 C010 120.2(5) . . ?
C006 C015 S009 116.6(4) . . ?
C006 C015 S020 124.3(3) . . ?
S009 C015 S020 119.0(3) . . ?
N002 C016 C010 119.2(4) . . ?
N002 C016 C013 118.4(4) . . ?
C010 C016 C013 122.4(4) . . ?
N002 C017 C020 108.7(4) . . ?
C002 C018 C021 118.1(5) . . ?
C004 C019 S006 124.7(4) . . ?
C004 C019 S012 115.5(3) . . ?
S006 C019 S012 119.8(3) . . ?
N001 C020 C017 108.5(4) . . ?
C018 C021 C011 120.3(5) . . ?
N002 C022 C012 120.8(5) . . ?
S017 C023 S001 122.6(3) . . ?
S017 C023 S012 123.8(3) . . ?
S001 C023 S012 113.6(3) . . ?
S005 C024 S018 123.8(4) . . ?
S005 C024 S007 123.2(4) . . ?
S018 C024 S007 113.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        17.07
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         5.130
_refine_diff_density_min         -3.215
_refine_diff_density_rms         0.271


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dark_150K
_database_code_depnum_ccdc_archive 'CCDC 1892261'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BPY[Au(dmit)2]2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Au C6 S10)2, C12 H12 N2'
_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0006 0.0003 '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'
N N -0.0004 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0297 0.0292 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6055 2.7600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2105(2)
_cell_length_b                   14.3252(3)
_cell_length_c                   23.4734(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.788(7)
_cell_angle_gamma                90.00
_cell_volume                     3703.03(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    421289
_cell_measurement_theta_min      0.83
_cell_measurement_theta_max      21.64

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_process_details   'R. H. Blessing (1995) Acta Cryst. A51, 33-38.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.35219
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17780
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.83
_diffrn_reflns_theta_max         17.07
_reflns_number_total             17780
_reflns_number_gt                16667
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO Ver 3.10'
_computing_cell_refinement       'RAPID AUTO Ver 3.10'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  'VESTA (Momma and Izumi, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0196P)²+25.1966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17780
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_restrained_S_all      1.295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Au01 Au 0.007662(13) 0.128159(11) 0.247997(6) 0.01334(3) Uani 1 1 d . . .
Au02 Au 0.507076(16) 0.14900(3) 0.257605(9) 0.01376(5) Uani 0.9175(15) 1 d P .
.
Au03 Au 0.5010(2) 0.1195(3) 0.25179(11) 0.01376(5) Uani 0.0825(15) 1 d P . .
S001 S 0.26047(10) 0.12968(10) 0.40540(5) 0.0231(2) Uani 1 1 d . . .
S002 S 0.74352(11) 0.14342(11) 0.10501(6) 0.0272(2) Uani 1 1 d . . .
S003 S -0.15152(18) 0.13423(17) 0.53171(6) 0.0471(5) Uani 1 1 d . . .
S004 S 0.68166(18) 0.15963(16) -0.02279(7) 0.0448(4) Uani 1 1 d . . .
S005 S 0.18131(18) 0.11389(19) -0.03221(7) 0.0532(6) Uani 1 1 d . . .
S006 S 0.60982(10) 0.12771(10) 0.35216(5) 0.0230(2) Uani 1 1 d . . .
S007 S 0.11209(13) 0.22047(12) 0.06545(5) 0.0308(3) Uani 1 1 d . . .
S008 S 0.00601(11) 0.24373(8) 0.31727(5) 0.01958(18) Uani 1 1 d . . .
S009 S -0.09163(12) 0.03160(11) 0.43070(5) 0.0279(3) Uani 1 1 d . . .
S010 S 0.00950(12) 0.01138(8) 0.17952(5) 0.0217(2) Uani 1 1 d . . .
S011 S 0.69129(10) 0.14119(10) 0.22610(5) 0.0224(2) Uani 1 1 d . . .
S012 S 0.51087(11) 0.11451(11) 0.46309(5) 0.0273(3) Uani 1 1 d . . .
S013 S 0.49301(13) 0.17554(12) 0.05062(5) 0.0307(3) Uani 1 1 d . . .
S014 S 0.03800(12) 0.24220(9) 0.18156(5) 0.0224(2) Uani 1 1 d . . .
S015 S 0.40332(10) 0.18130(9) 0.16405(5) 0.0223(2) Uani 1 1 d . . .
S016 S 0.32052(10) 0.14266(10) 0.28621(5) 0.0228(2) Uani 1 1 d . . .
S017 S 0.31452(13) 0.10823(13) 0.53280(6) 0.0331(3) Uani 1 1 d . . .
S018 S 0.09135(13) 0.01969(11) 0.06456(5) 0.0293(3) Uani 1 1 d . . .
S019 S -0.07260(13) 0.23224(11) 0.43328(5) 0.0284(3) Uani 1 1 d . . .
S020 S -0.02320(12) 0.01349(9) 0.31354(5) 0.0227(2) Uani 1 1 d . . .
N001 N 0.6815(4) 0.3826(3) 0.25033(16) 0.0193(6) Uani 1 1 d . . .
N002 N 0.5085(4) 0.4171(3) 0.31996(18) 0.0258(8) Uani 1 1 d . . .
C001 C 0.0648(4) 0.1709(3) 0.12504(18) 0.0203(7) Uani 1 1 d . . .
C002 C 0.7685(5) 0.3769(4) 0.2187(2) 0.0261(9) Uani 1 1 d . . .
H002 H 0.8483 0.3670 0.2373 0.031 Uiso 1 1 calc R . .
C003 C 0.0549(4) 0.0768(3) 0.12463(17) 0.0195(7) Uani 1 1 d . . .
C004 C 0.3692(4) 0.1338(3) 0.36114(18) 0.0183(7) Uani 1 1 d . . .
C005 C 0.6407(5) 0.1582(4) 0.0406(2) 0.0283(10) Uani 1 1 d . . .
C006 C -0.0408(4) 0.1778(4) 0.37135(18) 0.0199(7) Uani 1 1 d . . .
C007 C -0.1093(5) 0.1328(5) 0.4681(2) 0.0318(12) Uani 1 1 d . . .
C008 C 0.5227(4) 0.1676(3) 0.1262(2) 0.0213(8) Uani 1 1 d . . .
C009 C 0.6393(4) 0.1528(3) 0.15160(19) 0.0207(7) Uani 1 1 d . . .
C010 C 0.3482(4) 0.3863(4) 0.2414(2) 0.0246(8) Uani 1 1 d . . .
H010 H 0.3206 0.3757 0.2020 0.030 Uiso 1 1 calc R . .
C011 C 0.5331(5) 0.4067(4) 0.1656(2) 0.0240(8) Uani 1 1 d . . .
H011 H 0.4530 0.4170 0.1477 0.029 Uiso 1 1 calc R . .
C012 C 0.3083(6) 0.4029(6) 0.3374(3) 0.0405(15) Uani 1 1 d . . .
H012 H 0.2544 0.4024 0.3631 0.049 Uiso 1 1 calc R . .
C013 C 0.5630(4) 0.3974(3) 0.22520(19) 0.0199(7) Uani 1 1 d . . .
C014 C 0.2672(5) 0.3874(4) 0.2791(3) 0.0310(10) Uani 1 1 d . . .
H014 H 0.1849 0.3777 0.2651 0.037 Uiso 1 1 calc R . .
C015 C -0.0499(4) 0.0837(4) 0.37048(18) 0.0201(7) Uani 1 1 d . . .
C016 C 0.4714(4) 0.4012(3) 0.26257(19) 0.0211(7) Uani 1 1 d . . .
C017 C 0.6386(5) 0.4363(4) 0.3418(2) 0.0264(9) Uani 1 1 d . . .
H05A H 0.6572 0.4282 0.3836 0.032 Uiso 1 1 calc R . .
H05B H 0.6572 0.5002 0.3330 0.032 Uiso 1 1 calc R . .
C018 C 0.7426(5) 0.3853(4) 0.1593(2) 0.0296(10) Uani 1 1 d . . .
H018 H 0.8039 0.3808 0.1377 0.035 Uiso 1 1 calc R . .
C019 C 0.4862(4) 0.1271(4) 0.38784(19) 0.0205(7) Uani 1 1 d . . .
C020 C 0.7129(4) 0.3706(4) 0.3136(2) 0.0242(8) Uani 1 1 d . . .
H05C H 0.7986 0.3833 0.3270 0.029 Uiso 1 1 calc R . .
H05D H 0.6970 0.3068 0.3239 0.029 Uiso 1 1 calc R . .
C021 C 0.6239(5) 0.4007(4) 0.1326(2) 0.0280(10) Uani 1 1 d . . .
H021 H 0.6044 0.4069 0.0925 0.034 Uiso 1 1 calc R . .
C022 C 0.4294(6) 0.4190(5) 0.3571(2) 0.0341(12) Uani 1 1 d . . .
H022 H 0.4576 0.4314 0.3962 0.041 Uiso 1 1 calc R . .
C023 C 0.3600(4) 0.1165(4) 0.47028(19) 0.0219(8) Uani 1 1 d . . .
C024 C 0.1336(5) 0.1172(5) 0.0301(2) 0.0328(12) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Au01 S020 2.3204(11) . ?
Au01 S010 2.3228(11) . ?
Au01 S008 2.3230(11) . ?
Au01 S014 2.3271(11) . ?
Au02 S016 2.3149(11) . ?
Au02 S006 2.3215(11) . ?
Au02 S011 2.3230(11) . ?
Au02 S015 2.3310(11) . ?
Au03 S015 2.319(3) . ?
Au03 S016 2.338(3) . ?
Au03 S011 2.344(3) . ?
Au03 S006 2.445(3) . ?
S001 C023 1.722(5) . ?
S001 C004 1.744(4) . ?
S002 C005 1.735(6) . ?
S002 C009 1.748(4) . ?
S003 C007 1.649(5) . ?
S004 C005 1.637(5) . ?
S005 C024 1.649(5) . ?
S006 C019 1.748(4) . ?
S007 C024 1.735(7) . ?
S007 C001 1.738(4) . ?
S008 C006 1.740(5) . ?
S009 C007 1.725(7) . ?
S009 C015 1.738(4) . ?
S010 C003 1.745(4) . ?
S011 C009 1.745(5) . ?
S012 C023 1.731(5) . ?
S012 C019 1.745(4) . ?
S013 C005 1.733(6) . ?
S013 C008 1.746(5) . ?
S014 C001 1.744(5) . ?
S015 C008 1.751(5) . ?
S016 C004 1.746(4) . ?
S017 C023 1.645(5) . ?
S018 C024 1.725(7) . ?
S018 C003 1.744(4) . ?
S019 C007 1.730(6) . ?
S019 C006 1.744(4) . ?
S020 C015 1.742(5) . ?
N001 C002 1.333(6) . ?
N001 C013 1.365(6) . ?
N001 C020 1.472(6) . ?
N002 C016 1.353(6) . ?
N002 C022 1.355(7) . ?
N002 C017 1.478(7) . ?
C001 C003 1.353(7) . ?
C002 C018 1.375(7) . ?
C004 C019 1.348(6) . ?
C006 C015 1.353(7) . ?
C008 C009 1.349(6) . ?
C010 C014 1.382(7) . ?
C010 C016 1.394(7) . ?
C011 C013 1.383(6) . ?
C011 C021 1.392(7) . ?
C012 C022 1.370(9) . ?
C012 C014 1.378(9) . ?
C013 C016 1.472(6) . ?
C017 C020 1.491(8) . ?
C018 C021 1.379(8) . ?

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
S020 Au01 S010 88.33(4) . . ?
S020 Au01 S008 91.07(4) . . ?
S010 Au01 S008 179.38(4) . . ?
S020 Au01 S014 179.47(5) . . ?
S010 Au01 S014 91.17(4) . . ?
S008 Au01 S014 89.43(4) . . ?
S016 Au02 S006 91.78(4) . . ?
S016 Au02 S011 174.72(5) . . ?
S006 Au02 S011 89.23(4) . . ?
S016 Au02 S015 87.85(4) . . ?
S006 Au02 S015 176.07(5) . . ?
S011 Au02 S015 91.50(4) . . ?
S015 Au03 S016 87.58(9) . . ?
S015 Au03 S011 91.26(9) . . ?
S016 Au03 S011 163.4(2) . . ?
S015 Au03 S006 154.8(2) . . ?
S016 Au03 S006 88.18(9) . . ?
S011 Au03 S006 85.84(9) . . ?
C023 S001 C004 97.0(2) . . ?
C005 S002 C009 97.1(2) . . ?
C019 S006 Au02 99.37(15) . . ?
C019 S006 Au03 99.44(15) . . ?
Au02 S006 Au03 10.29(9) . . ?
C024 S007 C001 97.3(3) . . ?
C006 S008 Au01 99.62(17) . . ?
C007 S009 C015 97.3(3) . . ?
C003 S010 Au01 99.54(16) . . ?
C009 S011 Au02 99.48(15) . . ?
C009 S011 Au03 96.96(16) . . ?
Au02 S011 Au03 10.93(10) . . ?
C023 S012 C019 97.2(2) . . ?
C005 S013 C008 97.1(2) . . ?
C001 S014 Au01 99.58(16) . . ?
C008 S015 Au03 97.44(17) . . ?
C008 S015 Au02 99.33(16) . . ?
Au03 S015 Au02 10.98(10) . . ?
C004 S016 Au02 99.57(15) . . ?
C004 S016 Au03 102.15(16) . . ?
Au02 S016 Au03 10.96(10) . . ?
C024 S018 C003 97.2(3) . . ?
C007 S019 C006 97.4(3) . . ?
C015 S020 Au01 99.71(16) . . ?
C002 N001 C013 121.5(4) . . ?
C002 N001 C020 119.5(4) . . ?
C013 N001 C020 119.0(4) . . ?
C016 N002 C022 121.8(5) . . ?
C016 N002 C017 118.5(4) . . ?
C022 N002 C017 119.7(4) . . ?
C003 C001 S007 116.0(3) . . ?
C003 C001 S014 124.3(3) . . ?
S007 C001 S014 119.7(3) . . ?
N001 C002 C018 121.4(5) . . ?
C001 C003 S018 116.3(3) . . ?
C001 C003 S010 124.4(3) . . ?
S018 C003 S010 119.3(3) . . ?
C019 C004 S001 116.7(3) . . ?
C019 C004 S016 124.5(3) . . ?
S001 C004 S016 118.8(2) . . ?
S004 C005 S002 122.7(3) . . ?
S004 C005 S013 124.0(3) . . ?
S002 C005 S013 113.2(3) . . ?
C015 C006 S008 124.2(3) . . ?
C015 C006 S019 115.6(3) . . ?
S008 C006 S019 120.2(3) . . ?
S003 C007 S009 123.5(4) . . ?
S003 C007 S019 123.4(4) . . ?
S009 C007 S019 113.1(3) . . ?
C009 C008 S013 116.4(3) . . ?
C009 C008 S015 124.3(4) . . ?
S013 C008 S015 119.3(3) . . ?
C008 C009 S011 124.9(4) . . ?
C008 C009 S002 116.2(3) . . ?
S011 C009 S002 118.9(3) . . ?
C014 C010 C016 119.7(5) . . ?
C013 C011 C021 119.5(5) . . ?
C022 C012 C014 119.2(5) . . ?
N001 C013 C011 119.0(4) . . ?
N001 C013 C016 118.7(4) . . ?
C011 C013 C016 122.4(4) . . ?
C012 C014 C010 120.1(5) . . ?
C006 C015 S009 116.5(3) . . ?
C006 C015 S020 124.3(3) . . ?
S009 C015 S020 119.2(3) . . ?
N002 C016 C010 118.8(4) . . ?
N002 C016 C013 118.7(4) . . ?
C010 C016 C013 122.5(4) . . ?
N002 C017 C020 109.0(4) . . ?
C002 C018 C021 118.5(5) . . ?
C004 C019 S012 115.7(3) . . ?
C004 C019 S006 124.5(3) . . ?
S012 C019 S006 119.7(2) . . ?
N001 C020 C017 109.0(4) . . ?
C018 C021 C011 120.1(5) . . ?
N002 C022 C012 120.5(5) . . ?
S017 C023 S001 122.6(3) . . ?
S017 C023 S012 123.9(3) . . ?
S001 C023 S012 113.5(3) . . ?
S005 C024 S018 123.8(4) . . ?
S005 C024 S007 123.1(4) . . ?
S018 C024 S007 113.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        17.07
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         4.928
_refine_diff_density_min         -2.931
_refine_diff_density_rms         0.239


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UV_300K
_database_code_depnum_ccdc_archive 'CCDC 1892044'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BPY[Au(dmit)2]2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Au C6 S10)2, C12 H12 N2'
_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0006 0.0003 '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'
N N -0.0004 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0297 0.0292 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6055 2.7600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2618(3)
_cell_length_b                   14.4409(4)
_cell_length_c                   23.5505(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.163(7)
_cell_angle_gamma                90.00
_cell_volume                     3769.94(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    300
_cell_measurement_reflns_used    419070
_cell_measurement_theta_min      0.83
_cell_measurement_theta_max      21.66

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_process_details   'R. H. Blessing (1995) Acta Cryst. A51, 33-38.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     0.35219
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.82
_diffrn_reflns_theta_max         17.07
_reflns_number_total             18073
_reflns_number_gt                15087
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO Ver 3.10'
_computing_cell_refinement       'RAPID AUTO Ver 3.10'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  'VESTA (Momma and Izumi, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0418P)²+12.9300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18073
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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
Au01 Au 0.007568(16) 0.127067(13) 0.247385(7) 0.02979(5) Uani 1 1 d . . .
Au02 Au 0.50528(2) 0.14438(4) 0.257475(14) 0.03079(8) Uani 0.932(2) 1 d P . .
Au03 Au 0.4969(4) 0.1152(5) 0.2498(2) 0.03079(8) Uani 0.068(2) 1 d P . .
S001 S 0.26085(13) 0.12905(13) 0.40623(7) 0.0479(4) Uani 1 1 d . . .
S002 S 0.74232(16) 0.13989(15) 0.10522(8) 0.0556(4) Uani 1 1 d . . .
S003 S -0.1531(3) 0.1338(2) 0.53022(9) 0.0903(9) Uani 1 1 d . . .
S004 S 0.6837(3) 0.1543(3) -0.02147(10) 0.0989(10) Uani 1 1 d . . .
S005 S 0.1808(3) 0.1144(2) -0.03255(10) 0.0942(10) Uani 1 1 d . . .
S006 S 0.60681(13) 0.12469(13) 0.35126(6) 0.0478(4) Uani 1 1 d . . .
S007 S 0.11195(17) 0.21896(15) 0.06518(7) 0.0579(5) Uani 1 1 d . . .
S008 S 0.00362(14) 0.24200(11) 0.31603(6) 0.0408(3) Uani 1 1 d . . .
S009 S -0.09251(16) 0.03230(15) 0.42990(7) 0.0560(4) Uani 1 1 d . . .
S010 S 0.01214(16) 0.01144(11) 0.17953(6) 0.0438(3) Uani 1 1 d . . .
S011 S 0.68861(12) 0.13819(12) 0.22560(6) 0.0440(3) Uani 1 1 d . . .
S012 S 0.50905(14) 0.11549(15) 0.46230(7) 0.0524(4) Uani 1 1 d . . .
S013 S 0.49362(18) 0.16783(18) 0.05139(7) 0.0637(5) Uani 1 1 d . . .
S014 S 0.03865(16) 0.24020(11) 0.18109(6) 0.0458(3) Uani 1 1 d . . .
S015 S 0.40251(13) 0.17357(13) 0.16422(7) 0.0474(4) Uani 1 1 d . . .
S016 S 0.32001(12) 0.13909(13) 0.28704(6) 0.0450(3) Uani 1 1 d . . .
S017 S 0.31491(19) 0.11062(18) 0.53299(8) 0.0650(6) Uani 1 1 d . . .
S018 S 0.09308(17) 0.01996(15) 0.06458(7) 0.0546(4) Uani 1 1 d . . .
S019 S -0.07467(17) 0.23089(15) 0.43175(7) 0.0557(4) Uani 1 1 d . . .
S020 S -0.02413(16) 0.01390(11) 0.31290(6) 0.0459(3) Uani 1 1 d . . .
N001 N 0.6800(5) 0.3810(4) 0.2486(2) 0.0422(10) Uani 1 1 d . . .
N002 N 0.5079(5) 0.4097(5) 0.3185(2) 0.0531(13) Uani 1 1 d . . .
C001 C 0.0658(5) 0.1700(4) 0.1249(2) 0.0398(11) Uani 1 1 d . . .
C002 C 0.7674(6) 0.3764(5) 0.2170(3) 0.0546(16) Uani 1 1 d . . .
H002 H 0.8468 0.3677 0.2352 0.066 Uiso 1 1 calc R . .
C003 C 0.0567(5) 0.0764(4) 0.1245(2) 0.0384(11) Uani 1 1 d . . .
C004 C 0.3686(5) 0.1322(4) 0.3617(2) 0.0364(10) Uani 1 1 d . . .
C005 C 0.6417(7) 0.1529(6) 0.0413(3) 0.0589(18) Uani 1 1 d . . .
C006 C -0.0426(5) 0.1772(5) 0.3703(2) 0.0394(11) Uani 1 1 d . . .
C007 C -0.1110(7) 0.1322(6) 0.4669(3) 0.060(2) Uani 1 1 d . . .
C008 C 0.5221(5) 0.1620(5) 0.1267(2) 0.0426(12) Uani 1 1 d . . .
C009 C 0.6374(5) 0.1484(4) 0.1515(2) 0.0399(11) Uani 1 1 d . . .
C010 C 0.3497(6) 0.3837(5) 0.2410(3) 0.0503(14) Uani 1 1 d . . .
H010 H 0.3226 0.3754 0.2017 0.060 Uiso 1 1 calc R . .
C011 C 0.5335(6) 0.4018(5) 0.1653(3) 0.0509(15) Uani 1 1 d . . .
H011 H 0.4538 0.4108 0.1475 0.061 Uiso 1 1 calc R . .
C012 C 0.3082(8) 0.3960(7) 0.3357(4) 0.079(3) Uani 1 1 d . . .
H012 H 0.2542 0.3947 0.3613 0.094 Uiso 1 1 calc R . .
C013 C 0.5624(5) 0.3933(4) 0.2244(2) 0.0392(11) Uani 1 1 d . . .
C014 C 0.2683(7) 0.3842(6) 0.2782(4) 0.0625(19) Uani 1 1 d . . .
H014 H 0.1864 0.3766 0.2641 0.075 Uiso 1 1 calc R . .
C015 C -0.0515(5) 0.0831(4) 0.3694(2) 0.0385(11) Uani 1 1 d . . .
C016 C 0.4711(6) 0.3955(4) 0.2615(2) 0.0423(12) Uani 1 1 d . . .
C017 C 0.6362(7) 0.4294(6) 0.3401(3) 0.0607(19) Uani 1 1 d . . .
H05A H 0.6538 0.4934 0.3322 0.073 Uiso 1 1 calc R . .
H05B H 0.6543 0.4200 0.3815 0.073 Uiso 1 1 calc R . .
C018 C 0.7415(7) 0.3844(6) 0.1582(3) 0.0602(19) Uani 1 1 d . . .
H018 H 0.8024 0.3815 0.1362 0.072 Uiso 1 1 calc R . .
C019 C 0.4842(5) 0.1258(4) 0.3877(2) 0.0386(11) Uani 1 1 d . . .
C020 C 0.7108(6) 0.3677(5) 0.3116(3) 0.0516(15) Uani 1 1 d . . .
H05C H 0.6966 0.3039 0.3212 0.062 Uiso 1 1 calc R . .
H05D H 0.7955 0.3815 0.3248 0.062 Uiso 1 1 calc R . .
C021 C 0.6241(7) 0.3968(5) 0.1325(3) 0.0558(17) Uani 1 1 d . . .
H021 H 0.6047 0.4019 0.0926 0.067 Uiso 1 1 calc R . .
C022 C 0.4273(8) 0.4096(7) 0.3553(3) 0.074(2) Uani 1 1 d . . .
H022 H 0.4545 0.4190 0.3945 0.089 Uiso 1 1 calc R . .
C023 C 0.3597(6) 0.1178(5) 0.4706(3) 0.0433(12) Uani 1 1 d . . .
C024 C 0.1341(6) 0.1171(6) 0.0299(3) 0.059(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Au01 S020 2.3181(15) . ?
Au01 S010 2.3180(15) . ?
Au01 S008 2.3229(14) . ?
Au01 S014 2.3285(15) . ?
Au02 S016 2.3145(14) . ?
Au02 S006 2.3185(15) . ?
Au02 S011 2.3197(14) . ?
Au02 S015 2.3332(15) . ?
Au03 S015 2.268(4) . ?
Au03 S016 2.339(4) . ?
Au03 S011 2.352(4) . ?
Au03 S006 2.494(5) . ?
S001 C023 1.722(6) . ?
S001 C004 1.740(5) . ?
S002 C005 1.727(8) . ?
S002 C009 1.747(5) . ?
S003 C007 1.642(6) . ?
S004 C005 1.630(7) . ?
S005 C024 1.648(6) . ?
S006 C019 1.750(5) . ?
S007 C024 1.729(9) . ?
S007 C001 1.733(5) . ?
S008 C006 1.736(6) . ?
S009 C007 1.717(9) . ?
S009 C015 1.737(5) . ?
S010 C003 1.744(6) . ?
S011 C009 1.746(6) . ?
S012 C023 1.728(6) . ?
S012 C019 1.737(6) . ?
S013 C005 1.739(8) . ?
S013 C008 1.749(6) . ?
S014 C001 1.737(6) . ?
S015 C008 1.744(6) . ?
S016 C004 1.749(5) . ?
S017 C023 1.640(6) . ?
S018 C024 1.726(8) . ?
S018 C003 1.740(5) . ?
S019 C006 1.734(5) . ?
S019 C007 1.733(8) . ?
S020 C015 1.734(6) . ?
N001 C002 1.337(8) . ?
N001 C013 1.357(8) . ?
N001 C020 1.475(8) . ?
N002 C016 1.349(8) . ?
N002 C022 1.360(9) . ?
N002 C017 1.473(10) . ?
C001 C003 1.355(9) . ?
C002 C018 1.369(10) . ?
C004 C019 1.340(7) . ?
C006 C015 1.363(9) . ?
C008 C009 1.340(8) . ?
C010 C014 1.375(10) . ?
C010 C016 1.378(9) . ?
C011 C013 1.379(8) . ?
C011 C021 1.386(10) . ?
C012 C022 1.354(13) . ?
C012 C014 1.361(13) . ?
C013 C016 1.462(8) . ?
C017 C020 1.465(11) . ?
C018 C021 1.365(11) . ?

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
S020 Au01 S010 88.61(6) . . ?
S020 Au01 S008 90.94(5) . . ?
S010 Au01 S008 179.49(6) . . ?
S020 Au01 S014 179.63(6) . . ?
S010 Au01 S014 91.08(5) . . ?
S008 Au01 S014 89.36(5) . . ?
S016 Au02 S006 91.64(5) . . ?
S016 Au02 S011 175.68(7) . . ?
S006 Au02 S011 89.20(5) . . ?
S016 Au02 S015 88.02(5) . . ?
S006 Au02 S015 176.60(7) . . ?
S011 Au02 S015 91.40(5) . . ?
S015 Au03 S016 88.98(14) . . ?
S015 Au03 S011 92.22(14) . . ?
S016 Au03 S011 161.6(4) . . ?
S015 Au03 S006 155.0(4) . . ?
S016 Au03 S006 86.80(16) . . ?
S011 Au03 S006 84.40(16) . . ?
C023 S001 C004 97.0(3) . . ?
C005 S002 C009 97.1(3) . . ?
C019 S006 Au02 99.58(19) . . ?
C019 S006 Au03 99.7(2) . . ?
Au02 S006 Au03 10.19(15) . . ?
C024 S007 C001 97.6(3) . . ?
C006 S008 Au01 99.9(2) . . ?
C007 S009 C015 97.8(3) . . ?
C003 S010 Au01 99.7(2) . . ?
C009 S011 Au02 99.46(19) . . ?
C009 S011 Au03 95.7(2) . . ?
Au02 S011 Au03 11.31(17) . . ?
C023 S012 C019 97.2(3) . . ?
C005 S013 C008 97.1(3) . . ?
C001 S014 Au01 99.7(2) . . ?
C008 S015 Au03 97.6(2) . . ?
C008 S015 Au02 99.2(2) . . ?
Au03 S015 Au02 11.40(18) . . ?
C004 S016 Au02 99.52(18) . . ?
C004 S016 Au03 103.4(2) . . ?
Au02 S016 Au03 11.37(17) . . ?
C024 S018 C003 97.1(3) . . ?
C006 S019 C007 97.6(3) . . ?
C015 S020 Au01 100.0(2) . . ?
C002 N001 C013 122.2(5) . . ?
C002 N001 C020 119.2(5) . . ?
C013 N001 C020 118.6(5) . . ?
C016 N002 C022 120.8(7) . . ?
C016 N002 C017 118.8(5) . . ?
C022 N002 C017 120.3(6) . . ?
C003 C001 S007 115.8(4) . . ?
C003 C001 S014 124.3(4) . . ?
S007 C001 S014 119.9(4) . . ?
N001 C002 C018 120.9(7) . . ?
C001 C003 S018 116.4(4) . . ?
C001 C003 S010 124.3(4) . . ?
S018 C003 S010 119.4(4) . . ?
C019 C004 S001 116.5(4) . . ?
C019 C004 S016 124.7(4) . . ?
S001 C004 S016 118.7(3) . . ?
S004 C005 S002 122.8(5) . . ?
S004 C005 S013 124.1(5) . . ?
S002 C005 S013 113.1(4) . . ?
C015 C006 S019 115.7(4) . . ?
C015 C006 S008 123.7(4) . . ?
S019 C006 S008 120.5(4) . . ?
S003 C007 S009 123.5(5) . . ?
S003 C007 S019 123.6(5) . . ?
S009 C007 S019 112.9(4) . . ?
C009 C008 S015 124.7(4) . . ?
C009 C008 S013 116.0(4) . . ?
S015 C008 S013 119.3(3) . . ?
C008 C009 S011 124.8(4) . . ?
C008 C009 S002 116.7(4) . . ?
S011 C009 S002 118.5(3) . . ?
C014 C010 C016 120.5(7) . . ?
C013 C011 C021 119.4(6) . . ?
C022 C012 C014 119.5(8) . . ?
N001 C013 C011 118.4(6) . . ?
N001 C013 C016 119.3(5) . . ?
C011 C013 C016 122.4(6) . . ?
C012 C014 C010 119.6(8) . . ?
C006 C015 S020 124.4(4) . . ?
C006 C015 S009 115.9(4) . . ?
S020 C015 S009 119.7(4) . . ?
N002 C016 C010 118.6(6) . . ?
N002 C016 C013 118.2(6) . . ?
C010 C016 C013 123.2(6) . . ?
C020 C017 N002 109.4(6) . . ?
C021 C018 C002 118.4(7) . . ?
C004 C019 S012 116.0(4) . . ?
C004 C019 S006 124.3(4) . . ?
S012 C019 S006 119.6(3) . . ?
C017 C020 N001 109.2(5) . . ?
C018 C021 C011 120.8(6) . . ?
C012 C022 N002 121.0(8) . . ?
S017 C023 S001 122.8(4) . . ?
S017 C023 S012 124.0(4) . . ?
S001 C023 S012 113.2(3) . . ?
S005 C024 S018 123.9(5) . . ?
S005 C024 S007 123.0(5) . . ?
S018 C024 S007 113.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        17.07
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         4.855
_refine_diff_density_min         -2.068
_refine_diff_density_rms         0.199


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dark_240K
_database_code_depnum_ccdc_archive 'CCDC 1892257'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BPY[Au(dmit)2]2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Au C6 S10)2, C12 H12 N2'
_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0006 0.0003 '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'
N N -0.0004 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0297 0.0292 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6055 2.7600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2355(2)
_cell_length_b                   14.3863(3)
_cell_length_c                   23.5127(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.448(7)
_cell_angle_gamma                90.00
_cell_volume                     3737.51(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    240
_cell_measurement_reflns_used    427153
_cell_measurement_theta_min      0.83
_cell_measurement_theta_max      21.63

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_process_details   'R. H. Blessing (1995) Acta Cryst. A51, 33-38.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      240
_diffrn_radiation_wavelength     0.35219
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17944
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.83
_diffrn_reflns_theta_max         17.07
_reflns_number_total             17944
_reflns_number_gt                16205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO Ver 3.10'
_computing_cell_refinement       'RAPID AUTO Ver 3.10'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  'VESTA (Momma and Izumi, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0289P)²+13.7769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17944
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Au01 Au 0.007853(13) 0.127600(11) 0.247654(6) 0.02109(4) Uani 1 1 d . . .
Au02 Au 0.506366(17) 0.14721(3) 0.257688(11) 0.02207(6) Uani 0.9275(18) 1 d P .
.
Au03 Au 0.4995(3) 0.1183(4) 0.25076(14) 0.02207(6) Uani 0.0725(18) 1 d P . .
S001 S 0.26076(10) 0.12967(11) 0.40595(5) 0.0353(3) Uani 1 1 d . . .
S002 S 0.74301(12) 0.14196(12) 0.10512(6) 0.0408(3) Uani 1 1 d . . .
S003 S -0.1519(2) 0.13428(18) 0.53091(7) 0.0673(6) Uani 1 1 d . . .
S004 S 0.6827(2) 0.15690(19) -0.02211(8) 0.0695(6) Uani 1 1 d . . .
S005 S 0.1815(2) 0.1137(2) -0.03242(8) 0.0735(7) Uani 1 1 d . . .
S006 S 0.60849(10) 0.12699(11) 0.35186(5) 0.0351(3) Uani 1 1 d . . .
S007 S 0.11252(14) 0.21934(12) 0.06531(5) 0.0443(3) Uani 1 1 d . . .
S008 S 0.00520(11) 0.24294(8) 0.31659(5) 0.0292(2) Uani 1 1 d . . .
S009 S -0.09196(13) 0.03223(12) 0.43034(6) 0.0413(3) Uani 1 1 d . . .
S010 S 0.01090(12) 0.01135(9) 0.17951(5) 0.0321(2) Uani 1 1 d . . .
S011 S 0.69019(10) 0.14011(10) 0.22591(5) 0.0331(2) Uani 1 1 d . . .
S012 S 0.51004(11) 0.11526(12) 0.46287(5) 0.0396(3) Uani 1 1 d . . .
S013 S 0.49355(13) 0.17228(14) 0.05113(6) 0.0457(3) Uani 1 1 d . . .
S014 S 0.03889(13) 0.24106(9) 0.18126(5) 0.0333(2) Uani 1 1 d . . .
S015 S 0.40322(11) 0.17809(10) 0.16427(5) 0.0335(2) Uani 1 1 d . . .
S016 S 0.32047(10) 0.14134(10) 0.28685(5) 0.0339(2) Uani 1 1 d . . .
S017 S 0.31465(15) 0.10939(14) 0.53301(6) 0.0487(4) Uani 1 1 d . . .
S018 S 0.09234(13) 0.01955(12) 0.06454(5) 0.0413(3) Uani 1 1 d . . .
S019 S -0.07322(13) 0.23174(12) 0.43250(5) 0.0411(3) Uani 1 1 d . . .
S020 S -0.02356(13) 0.01380(9) 0.31319(5) 0.0340(2) Uani 1 1 d . . .
N001 N 0.6809(4) 0.3821(3) 0.24946(16) 0.0287(7) Uani 1 1 d . . .
N002 N 0.5080(4) 0.4139(3) 0.31911(18) 0.0376(9) Uani 1 1 d . . .
C001 C 0.0661(4) 0.1698(4) 0.12483(18) 0.0301(8) Uani 1 1 d . . .
C002 C 0.7678(5) 0.3766(4) 0.2176(2) 0.0384(10) Uani 1 1 d . . .
H002 H 0.8474 0.3667 0.2358 0.046 Uiso 1 1 calc R . .
C003 C 0.0555(4) 0.0766(4) 0.12456(18) 0.0292(8) Uani 1 1 d . . .
C004 C 0.3690(4) 0.1335(3) 0.36136(18) 0.0258(7) Uani 1 1 d . . .
C005 C 0.6411(6) 0.1558(5) 0.0412(2) 0.0422(12) Uani 1 1 d . . .
C006 C -0.0410(4) 0.1776(4) 0.37081(17) 0.0281(8) Uani 1 1 d . . .
C007 C -0.1096(5) 0.1328(5) 0.4676(2) 0.0443(14) Uani 1 1 d . . .
C008 C 0.5225(4) 0.1648(4) 0.1265(2) 0.0315(9) Uani 1 1 d . . .
C009 C 0.6386(4) 0.1512(4) 0.1516(2) 0.0305(8) Uani 1 1 d . . .
C010 C 0.3485(5) 0.3854(4) 0.2411(2) 0.0363(10) Uani 1 1 d . . .
H010 H 0.3212 0.3759 0.2018 0.044 Uiso 1 1 calc R . .
C011 C 0.5335(5) 0.4048(4) 0.1654(2) 0.0362(10) Uani 1 1 d . . .
H011 H 0.4536 0.4144 0.1477 0.043 Uiso 1 1 calc R . .
C012 C 0.3076(6) 0.4000(6) 0.3365(3) 0.0573(18) Uani 1 1 d . . .
H012 H 0.2535 0.3992 0.3622 0.069 Uiso 1 1 calc R . .
C013 C 0.5628(4) 0.3956(3) 0.22480(18) 0.0277(8) Uani 1 1 d . . .
C014 C 0.2676(6) 0.3861(4) 0.2786(3) 0.0453(13) Uani 1 1 d . . .
H014 H 0.1855 0.3771 0.2646 0.054 Uiso 1 1 calc R . .
C015 C -0.0507(4) 0.0840(4) 0.36987(18) 0.0288(8) Uani 1 1 d . . .
C016 C 0.4712(4) 0.3990(4) 0.2620(2) 0.0312(8) Uani 1 1 d . . .
C017 C 0.6375(5) 0.4331(4) 0.3411(2) 0.0402(11) Uani 1 1 d . . .
H05A H 0.6556 0.4239 0.3827 0.048 Uiso 1 1 calc R . .
H05B H 0.6561 0.4970 0.3330 0.048 Uiso 1 1 calc R . .
C018 C 0.7421(6) 0.3852(5) 0.1586(2) 0.0440(13) Uani 1 1 d . . .
H018 H 0.8032 0.3814 0.1368 0.053 Uiso 1 1 calc R . .
C019 C 0.4855(4) 0.1270(3) 0.38788(19) 0.0286(8) Uani 1 1 d . . .
C020 C 0.7118(5) 0.3688(4) 0.3124(2) 0.0367(10) Uani 1 1 d . . .
H05C H 0.7971 0.3815 0.3257 0.044 Uiso 1 1 calc R . .
H05D H 0.6961 0.3050 0.3221 0.044 Uiso 1 1 calc R . .
C021 C 0.6240(6) 0.3995(4) 0.1325(2) 0.0414(12) Uani 1 1 d . . .
H021 H 0.6045 0.4057 0.0925 0.050 Uiso 1 1 calc R . .
C022 C 0.4282(6) 0.4151(5) 0.3562(3) 0.0499(15) Uani 1 1 d . . .
H022 H 0.4559 0.4264 0.3953 0.060 Uiso 1 1 calc R . .
C023 C 0.3601(4) 0.1172(4) 0.4705(2) 0.0321(9) Uani 1 1 d . . .
C024 C 0.1340(5) 0.1169(5) 0.0300(2) 0.0458(15) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Au01 S020 2.3188(12) . ?
Au01 S010 2.3206(12) . ?
Au01 S008 2.3235(11) . ?
Au01 S014 2.3282(12) . ?
Au02 S016 2.3150(11) . ?
Au02 S006 2.3200(12) . ?
Au02 S011 2.3225(11) . ?
Au02 S015 2.3327(12) . ?
Au03 S015 2.291(3) . ?
Au03 S016 2.344(3) . ?
Au03 S011 2.342(3) . ?
Au03 S006 2.472(4) . ?
S001 C023 1.723(5) . ?
S001 C004 1.744(4) . ?
S002 C005 1.729(6) . ?
S002 C009 1.749(5) . ?
S003 C007 1.642(5) . ?
S004 C005 1.638(5) . ?
S005 C024 1.650(5) . ?
S006 C019 1.746(4) . ?
S007 C024 1.730(7) . ?
S007 C001 1.733(4) . ?
S008 C006 1.737(4) . ?
S009 C007 1.721(7) . ?
S009 C015 1.741(4) . ?
S010 C003 1.742(5) . ?
S011 C009 1.745(5) . ?
S012 C023 1.727(5) . ?
S012 C019 1.743(4) . ?
S013 C005 1.732(6) . ?
S013 C008 1.746(5) . ?
S014 C001 1.747(5) . ?
S015 C008 1.747(5) . ?
S016 C004 1.741(4) . ?
S017 C023 1.644(5) . ?
S018 C024 1.726(7) . ?
S018 C003 1.746(4) . ?
S019 C007 1.732(7) . ?
S019 C006 1.741(4) . ?
S020 C015 1.743(5) . ?
N001 C002 1.336(6) . ?
N001 C013 1.362(6) . ?
N001 C020 1.470(6) . ?
N002 C016 1.348(6) . ?
N002 C022 1.359(7) . ?
N002 C017 1.479(7) . ?
C001 C003 1.346(7) . ?
C002 C018 1.369(8) . ?
C004 C019 1.348(6) . ?
C006 C015 1.351(7) . ?
C008 C009 1.345(6) . ?
C010 C014 1.377(8) . ?
C010 C016 1.391(7) . ?
C011 C013 1.381(6) . ?
C011 C021 1.387(8) . ?
C012 C022 1.368(10) . ?
C012 C014 1.369(10) . ?
C013 C016 1.468(6) . ?
C017 C020 1.488(8) . ?
C018 C021 1.373(9) . ?

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
S020 Au01 S010 88.46(4) . . ?
S020 Au01 S008 91.03(4) . . ?
S010 Au01 S008 179.45(4) . . ?
S020 Au01 S014 179.55(5) . . ?
S010 Au01 S014 91.12(4) . . ?
S008 Au01 S014 89.40(4) . . ?
S016 Au02 S006 91.68(4) . . ?
S016 Au02 S011 175.15(6) . . ?
S006 Au02 S011 89.24(4) . . ?
S016 Au02 S015 88.00(4) . . ?
S006 Au02 S015 176.19(6) . . ?
S011 Au02 S015 91.40(4) . . ?
S015 Au03 S016 88.28(10) . . ?
S015 Au03 S011 91.97(11) . . ?
S016 Au03 S011 162.8(3) . . ?
S015 Au03 S006 155.0(3) . . ?
S016 Au03 S006 87.28(12) . . ?
S011 Au03 S006 85.25(12) . . ?
C023 S001 C004 97.0(2) . . ?
C005 S002 C009 97.0(2) . . ?
C019 S006 Au02 99.50(15) . . ?
C019 S006 Au03 99.73(16) . . ?
Au02 S006 Au03 10.10(11) . . ?
C024 S007 C001 97.3(3) . . ?
C006 S008 Au01 99.71(17) . . ?
C007 S009 C015 97.4(3) . . ?
C003 S010 Au01 99.57(17) . . ?
C009 S011 Au02 99.45(15) . . ?
C009 S011 Au03 96.25(17) . . ?
Au02 S011 Au03 11.02(13) . . ?
C023 S012 C019 97.2(2) . . ?
C005 S013 C008 97.0(3) . . ?
C001 S014 Au01 99.55(16) . . ?
C008 S015 Au03 97.34(18) . . ?
C008 S015 Au02 99.32(16) . . ?
Au03 S015 Au02 11.08(13) . . ?
C004 S016 Au02 99.55(14) . . ?
C004 S016 Au03 102.85(16) . . ?
Au02 S016 Au03 11.02(13) . . ?
C024 S018 C003 97.1(3) . . ?
C007 S019 C006 97.6(3) . . ?
C015 S020 Au01 99.66(16) . . ?
C002 N001 C013 121.6(4) . . ?
C002 N001 C020 119.6(4) . . ?
C013 N001 C020 118.8(4) . . ?
C016 N002 C022 121.5(5) . . ?
C016 N002 C017 118.9(4) . . ?
C022 N002 C017 119.6(5) . . ?
C003 C001 S007 116.4(3) . . ?
C003 C001 S014 124.1(3) . . ?
S007 C001 S014 119.5(3) . . ?
N001 C002 C018 121.4(5) . . ?
C001 C003 S010 124.7(3) . . ?
C001 C003 S018 116.0(3) . . ?
S010 C003 S018 119.2(3) . . ?
C019 C004 S016 124.8(3) . . ?
C019 C004 S001 116.4(3) . . ?
S016 C004 S001 118.8(2) . . ?
S004 C005 S002 122.6(4) . . ?
S004 C005 S013 124.0(4) . . ?
S002 C005 S013 113.4(3) . . ?
C015 C006 S008 124.2(3) . . ?
C015 C006 S019 115.5(3) . . ?
S008 C006 S019 120.3(3) . . ?
S003 C007 S009 123.5(4) . . ?
S003 C007 S019 123.6(4) . . ?
S009 C007 S019 112.9(3) . . ?
C009 C008 S015 124.4(4) . . ?
C009 C008 S013 116.2(4) . . ?
S015 C008 S013 119.4(3) . . ?
C008 C009 S011 125.0(4) . . ?
C008 C009 S002 116.3(4) . . ?
S011 C009 S002 118.7(3) . . ?
C014 C010 C016 120.0(5) . . ?
C013 C011 C021 119.6(5) . . ?
C022 C012 C014 119.0(6) . . ?
N001 C013 C011 118.6(4) . . ?
N001 C013 C016 119.0(4) . . ?
C011 C013 C016 122.3(4) . . ?
C012 C014 C010 120.1(6) . . ?
C006 C015 S020 124.4(3) . . ?
C006 C015 S009 116.5(3) . . ?
S020 C015 S009 119.1(3) . . ?
N002 C016 C010 118.6(5) . . ?
N002 C016 C013 118.5(4) . . ?
C010 C016 C013 122.8(4) . . ?
N002 C017 C020 108.8(4) . . ?
C002 C018 C021 118.4(5) . . ?
C004 C019 S012 115.9(3) . . ?
C004 C019 S006 124.3(3) . . ?
S012 C019 S006 119.8(2) . . ?
N001 C020 C017 109.1(4) . . ?
C018 C021 C011 120.3(5) . . ?
N002 C022 C012 120.7(6) . . ?
S017 C023 S001 122.6(3) . . ?
S017 C023 S012 124.0(3) . . ?
S001 C023 S012 113.4(3) . . ?
S005 C024 S018 123.7(4) . . ?
S005 C024 S007 123.2(4) . . ?
S018 C024 S007 113.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        17.07
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         4.331
_refine_diff_density_min         -2.636
_refine_diff_density_rms         0.199


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dark_180K
_database_code_depnum_ccdc_archive 'CCDC 1892259'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BPY[Au(dmit)2]2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Au C6 S10)2, C12 H12 N2'
_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0006 0.0003 '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'
N N -0.0004 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0297 0.0292 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6055 2.7600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2193(2)
_cell_length_b                   14.3461(3)
_cell_length_c                   23.4863(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.676(7)
_cell_angle_gamma                90.00
_cell_volume                     3714.76(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    180
_cell_measurement_reflns_used    426700
_cell_measurement_theta_min      0.83
_cell_measurement_theta_max      21.66

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_process_details   'R. H. Blessing (1995) Acta Cryst. A51, 33-38.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180
_diffrn_radiation_wavelength     0.35219
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17853
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.83
_diffrn_reflns_theta_max         17.07
_reflns_number_total             17853
_reflns_number_gt                16585
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO Ver 3.10'
_computing_cell_refinement       'RAPID AUTO Ver 3.10'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  'VESTA (Momma and Izumi, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0245P)²+18.6005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17853
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_restrained_S_all      1.296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Au01 Au 0.007757(13) 0.127984(11) 0.247889(6) 0.01573(4) Uani 1 1 d . . .
Au02 Au 0.506895(16) 0.14855(3) 0.257649(9) 0.01627(6) Uani 0.9184(16) 1 d P .
.
Au03 Au 0.5008(2) 0.1193(3) 0.25159(11) 0.01627(6) Uani 0.0816(16) 1 d P . .
S001 S 0.26063(10) 0.12968(10) 0.40559(5) 0.0268(2) Uani 1 1 d . . .
S002 S 0.74343(12) 0.14301(11) 0.10502(6) 0.0314(3) Uani 1 1 d . . .
S003 S -0.15164(19) 0.13424(17) 0.53145(7) 0.0534(5) Uani 1 1 d . . .
S004 S 0.68205(19) 0.15886(17) -0.02258(7) 0.0522(5) Uani 1 1 d . . .
S005 S 0.18144(19) 0.11381(19) -0.03231(7) 0.0597(6) Uani 1 1 d . . .
S006 S 0.60944(10) 0.12760(10) 0.35208(5) 0.0267(2) Uani 1 1 d . . .
S007 S 0.11220(13) 0.22008(12) 0.06538(5) 0.0348(3) Uani 1 1 d . . .
S008 S 0.00577(11) 0.24343(8) 0.31709(5) 0.02259(19) Uani 1 1 d . . .
S009 S -0.09168(12) 0.03192(11) 0.43060(5) 0.0321(3) Uani 1 1 d . . .
S010 S 0.00998(12) 0.01139(8) 0.17953(5) 0.0247(2) Uani 1 1 d . . .
S011 S 0.69103(10) 0.14086(10) 0.22600(5) 0.0258(2) Uani 1 1 d . . .
S012 S 0.51054(11) 0.11482(11) 0.46305(5) 0.0312(3) Uani 1 1 d . . .
S013 S 0.49324(13) 0.17461(12) 0.05078(6) 0.0353(3) Uani 1 1 d . . .
S014 S 0.03832(12) 0.24187(9) 0.18143(5) 0.0257(2) Uani 1 1 d . . .
S015 S 0.40335(10) 0.18040(9) 0.16414(5) 0.0258(2) Uani 1 1 d . . .
S016 S 0.32055(10) 0.14235(10) 0.28644(5) 0.0261(2) Uani 1 1 d . . .
S017 S 0.31453(13) 0.10857(13) 0.53287(6) 0.0378(3) Uani 1 1 d . . .
S018 S 0.09167(13) 0.01961(11) 0.06451(5) 0.0330(3) Uani 1 1 d . . .
S019 S -0.07273(13) 0.23215(11) 0.43303(5) 0.0324(3) Uani 1 1 d . . .
S020 S -0.02338(12) 0.01366(9) 0.31340(5) 0.0260(2) Uani 1 1 d . . .
N001 N 0.6814(4) 0.3827(3) 0.25004(16) 0.0220(6) Uani 1 1 d . . .
N002 N 0.5087(4) 0.4161(3) 0.31976(18) 0.0294(8) Uani 1 1 d . . .
C001 C 0.0655(4) 0.1702(4) 0.12482(18) 0.0237(8) Uani 1 1 d . . .
C002 C 0.7682(5) 0.3772(4) 0.2185(2) 0.0298(9) Uani 1 1 d . . .
H002 H 0.8480 0.3676 0.2371 0.036 Uiso 1 1 calc R . .
C003 C 0.0552(4) 0.0763(4) 0.12470(17) 0.0227(8) Uani 1 1 d . . .
C004 C 0.3691(4) 0.1336(3) 0.36108(18) 0.0211(7) Uani 1 1 d . . .
C005 C 0.6408(5) 0.1576(4) 0.0408(2) 0.0316(10) Uani 1 1 d . . .
C006 C -0.0410(4) 0.1776(4) 0.37109(18) 0.0228(8) Uani 1 1 d . . .
C007 C -0.1091(5) 0.1330(5) 0.4680(2) 0.0352(12) Uani 1 1 d . . .
C008 C 0.5223(4) 0.1669(3) 0.12619(19) 0.0238(8) Uani 1 1 d . . .
C009 C 0.6391(4) 0.1525(4) 0.15153(19) 0.0238(8) Uani 1 1 d . . .
C010 C 0.3485(4) 0.3859(4) 0.2413(2) 0.0282(9) Uani 1 1 d . . .
H010 H 0.3212 0.3750 0.2020 0.034 Uiso 1 1 calc R . .
C011 C 0.5332(5) 0.4063(4) 0.1655(2) 0.0276(9) Uani 1 1 d . . .
H011 H 0.4530 0.4163 0.1476 0.033 Uiso 1 1 calc R . .
C012 C 0.3079(6) 0.4017(5) 0.3371(3) 0.0450(15) Uani 1 1 d . . .
H012 H 0.2541 0.4007 0.3628 0.054 Uiso 1 1 calc R . .
C013 C 0.5633(4) 0.3972(3) 0.22509(18) 0.0221(7) Uani 1 1 d . . .
C014 C 0.2673(5) 0.3873(4) 0.2789(3) 0.0361(11) Uani 1 1 d . . .
H014 H 0.1850 0.3785 0.2648 0.043 Uiso 1 1 calc R . .
C015 C -0.0501(4) 0.0839(3) 0.37041(18) 0.0222(7) Uani 1 1 d . . .
C016 C 0.4710(4) 0.4009(3) 0.26243(19) 0.0248(8) Uani 1 1 d . . .
C017 C 0.6382(5) 0.4356(4) 0.3416(2) 0.0316(10) Uani 1 1 d . . .
H05A H 0.6568 0.4274 0.3833 0.038 Uiso 1 1 calc R . .
H05B H 0.6567 0.4994 0.3328 0.038 Uiso 1 1 calc R . .
C018 C 0.7428(5) 0.3853(4) 0.1591(2) 0.0326(10) Uani 1 1 d . . .
H018 H 0.8040 0.3807 0.1374 0.039 Uiso 1 1 calc R . .
C019 C 0.4862(4) 0.1271(3) 0.38782(18) 0.0232(8) Uani 1 1 d . . .
C020 C 0.7127(5) 0.3700(4) 0.3133(2) 0.0282(9) Uani 1 1 d . . .
H05C H 0.7982 0.3825 0.3267 0.034 Uiso 1 1 calc R . .
H05D H 0.6964 0.3063 0.3233 0.034 Uiso 1 1 calc R . .
C021 C 0.6239(5) 0.4004(4) 0.1326(2) 0.0324(10) Uani 1 1 d . . .
H021 H 0.6045 0.4066 0.0925 0.039 Uiso 1 1 calc R . .
C022 C 0.4289(6) 0.4176(5) 0.3566(2) 0.0394(13) Uani 1 1 d . . .
H022 H 0.4568 0.4297 0.3957 0.047 Uiso 1 1 calc R . .
C023 C 0.3602(4) 0.1169(4) 0.4703(2) 0.0248(8) Uani 1 1 d . . .
C024 C 0.1338(5) 0.1173(5) 0.0301(2) 0.0377(13) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Au01 S020 2.3192(11) . ?
Au01 S010 2.3219(11) . ?
Au01 S008 2.3235(11) . ?
Au01 S014 2.3284(11) . ?
Au02 S016 2.3151(11) . ?
Au02 S006 2.3211(11) . ?
Au02 S011 2.3241(11) . ?
Au02 S015 2.3317(12) . ?
Au03 S015 2.313(3) . ?
Au03 S011 2.342(3) . ?
Au03 S016 2.342(3) . ?
Au03 S006 2.450(3) . ?
S001 C023 1.721(5) . ?
S001 C004 1.746(4) . ?
S002 C005 1.732(6) . ?
S002 C009 1.748(4) . ?
S003 C007 1.646(5) . ?
S004 C005 1.639(5) . ?
S005 C024 1.651(5) . ?
S006 C019 1.745(4) . ?
S007 C024 1.731(7) . ?
S007 C001 1.734(4) . ?
S008 C006 1.738(4) . ?
S009 C007 1.725(7) . ?
S009 C015 1.737(4) . ?
S010 C003 1.739(4) . ?
S011 C009 1.746(5) . ?
S012 C023 1.727(5) . ?
S012 C019 1.746(4) . ?
S013 C005 1.732(6) . ?
S013 C008 1.744(5) . ?
S014 C001 1.752(5) . ?
S015 C008 1.747(5) . ?
S016 C004 1.741(4) . ?
S017 C023 1.647(5) . ?
S018 C024 1.727(7) . ?
S018 C003 1.744(4) . ?
S019 C007 1.729(6) . ?
S019 C006 1.746(4) . ?
S020 C015 1.745(5) . ?
N001 C002 1.330(6) . ?
N001 C013 1.362(6) . ?
N001 C020 1.472(6) . ?
N002 C016 1.352(6) . ?
N002 C022 1.355(7) . ?
N002 C017 1.475(7) . ?
C001 C003 1.352(7) . ?
C002 C018 1.376(7) . ?
C004 C019 1.351(6) . ?
C006 C015 1.348(7) . ?
C008 C009 1.351(6) . ?
C010 C014 1.382(8) . ?
C010 C016 1.390(7) . ?
C011 C013 1.384(6) . ?
C011 C021 1.390(7) . ?
C012 C022 1.369(10) . ?
C012 C014 1.373(9) . ?
C013 C016 1.477(6) . ?
C017 C020 1.493(8) . ?
C018 C021 1.380(8) . ?

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
S020 Au01 S010 88.37(4) . . ?
S020 Au01 S008 91.02(4) . . ?
S010 Au01 S008 179.37(4) . . ?
S020 Au01 S014 179.49(5) . . ?
S010 Au01 S014 91.16(4) . . ?
S008 Au01 S014 89.45(4) . . ?
S016 Au02 S006 91.75(4) . . ?
S016 Au02 S011 174.81(6) . . ?
S006 Au02 S011 89.24(4) . . ?
S016 Au02 S015 87.90(4) . . ?
S006 Au02 S015 176.10(5) . . ?
S011 Au02 S015 91.45(4) . . ?
S015 Au03 S011 91.48(9) . . ?
S015 Au03 S016 87.71(9) . . ?
S011 Au03 S016 163.4(2) . . ?
S015 Au03 S006 155.0(2) . . ?
S011 Au03 S006 85.79(9) . . ?
S016 Au03 S006 87.94(10) . . ?
C023 S001 C004 97.0(2) . . ?
C005 S002 C009 96.9(2) . . ?
C019 S006 Au02 99.41(15) . . ?
C019 S006 Au03 99.57(15) . . ?
Au02 S006 Au03 10.21(9) . . ?
C024 S007 C001 97.1(3) . . ?
C006 S008 Au01 99.56(16) . . ?
C007 S009 C015 97.3(3) . . ?
C003 S010 Au01 99.67(16) . . ?
C009 S011 Au02 99.45(15) . . ?
C009 S011 Au03 96.82(16) . . ?
Au02 S011 Au03 10.90(10) . . ?
C023 S012 C019 97.2(2) . . ?
C005 S013 C008 97.2(2) . . ?
C001 S014 Au01 99.49(16) . . ?
C008 S015 Au03 97.51(17) . . ?
C008 S015 Au02 99.46(16) . . ?
Au03 S015 Au02 10.95(11) . . ?
C004 S016 Au02 99.54(14) . . ?
C004 S016 Au03 102.26(15) . . ?
Au02 S016 Au03 10.91(10) . . ?
C024 S018 C003 97.3(3) . . ?
C007 S019 C006 97.5(3) . . ?
C015 S020 Au01 99.74(16) . . ?
C002 N001 C013 121.6(4) . . ?
C002 N001 C020 119.5(4) . . ?
C013 N001 C020 118.9(4) . . ?
C016 N002 C022 121.1(5) . . ?
C016 N002 C017 118.8(4) . . ?
C022 N002 C017 120.0(5) . . ?
C003 C001 S007 116.6(3) . . ?
C003 C001 S014 124.0(3) . . ?
S007 C001 S014 119.3(3) . . ?
N001 C002 C018 121.6(5) . . ?
C001 C003 S010 124.7(3) . . ?
C001 C003 S018 115.7(3) . . ?
S010 C003 S018 119.6(3) . . ?
C019 C004 S016 124.7(3) . . ?
C019 C004 S001 116.4(3) . . ?
S016 C004 S001 118.8(2) . . ?
S004 C005 S002 122.6(3) . . ?
S004 C005 S013 124.0(3) . . ?
S002 C005 S013 113.4(3) . . ?
C015 C006 S008 124.5(3) . . ?
C015 C006 S019 115.5(3) . . ?
S008 C006 S019 120.0(3) . . ?
S003 C007 S009 123.3(4) . . ?
S003 C007 S019 123.7(4) . . ?
S009 C007 S019 113.0(3) . . ?
C009 C008 S013 116.1(3) . . ?
C009 C008 S015 124.2(3) . . ?
S013 C008 S015 119.6(3) . . ?
C008 C009 S011 124.9(3) . . ?
C008 C009 S002 116.4(3) . . ?
S011 C009 S002 118.7(3) . . ?
C014 C010 C016 119.7(5) . . ?
C013 C011 C021 119.3(5) . . ?
C022 C012 C014 118.9(5) . . ?
N001 C013 C011 119.1(4) . . ?
N001 C013 C016 118.9(4) . . ?
C011 C013 C016 122.0(4) . . ?
C012 C014 C010 120.1(6) . . ?
C006 C015 S009 116.7(3) . . ?
C006 C015 S020 124.1(3) . . ?
S009 C015 S020 119.1(3) . . ?
N002 C016 C010 119.2(4) . . ?
N002 C016 C013 118.2(4) . . ?
C010 C016 C013 122.6(4) . . ?
N002 C017 C020 108.8(4) . . ?
C002 C018 C021 118.2(5) . . ?
C004 C019 S012 115.7(3) . . ?
C004 C019 S006 124.4(3) . . ?
S012 C019 S006 119.9(2) . . ?
N001 C020 C017 108.8(4) . . ?
C018 C021 C011 120.3(5) . . ?
N002 C022 C012 121.0(5) . . ?
S017 C023 S001 122.5(3) . . ?
S017 C023 S012 123.9(3) . . ?
S001 C023 S012 113.6(3) . . ?
S005 C024 S018 123.6(4) . . ?
S005 C024 S007 123.2(4) . . ?
S018 C024 S007 113.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        17.07
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         4.645
_refine_diff_density_min         -2.841
_refine_diff_density_rms         0.226


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dark_210K
_database_code_depnum_ccdc_archive 'CCDC 1892258'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BPY[Au(dmit)2]2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Au C6 S10)2, C12 H12 N2'
_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0006 0.0003 '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'
N N -0.0004 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0297 0.0292 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6055 2.7600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2273(2)
_cell_length_b                   14.3666(3)
_cell_length_c                   23.4999(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.563(7)
_cell_angle_gamma                90.00
_cell_volume                     3726.26(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    210
_cell_measurement_reflns_used    427152
_cell_measurement_theta_min      0.83
_cell_measurement_theta_max      21.62

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_process_details   'R. H. Blessing (1995) Acta Cryst. A51, 33-38.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      210
_diffrn_radiation_wavelength     0.35219
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17904
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.83
_diffrn_reflns_theta_max         17.07
_reflns_number_total             17904
_reflns_number_gt                16352
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO Ver 3.10'
_computing_cell_refinement       'RAPID AUTO Ver 3.10'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  'VESTA (Momma and Izumi, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0276P)²+15.6715P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17904
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_restrained_S_all      1.266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Au01 Au 0.007825(13) 0.127793(11) 0.247774(6) 0.01829(4) Uani 1 1 d . . .
Au02 Au 0.506692(17) 0.14805(4) 0.257699(10) 0.01892(6) Uani 0.9164(19) 1 d P .
.
Au03 Au 0.5005(2) 0.1202(3) 0.25145(12) 0.01892(6) Uani 0.0835(19) 1 d P . .
S001 S 0.26069(10) 0.12969(10) 0.40579(5) 0.0308(2) Uani 1 1 d . . .
S002 S 0.74322(12) 0.14264(11) 0.10505(6) 0.0359(3) Uani 1 1 d . . .
S003 S -0.1517(2) 0.13423(17) 0.53120(7) 0.0602(5) Uani 1 1 d . . .
S004 S 0.6824(2) 0.15805(18) -0.02234(7) 0.0602(5) Uani 1 1 d . . .
S005 S 0.1816(2) 0.1136(2) -0.03232(7) 0.0669(6) Uani 1 1 d . . .
S006 S 0.60906(10) 0.12723(10) 0.35197(5) 0.0305(2) Uani 1 1 d . . .
S007 S 0.11244(13) 0.21967(12) 0.06531(5) 0.0394(3) Uani 1 1 d . . .
S008 S 0.00553(11) 0.24322(8) 0.31683(5) 0.02569(19) Uani 1 1 d . . .
S009 S -0.09186(12) 0.03198(11) 0.43043(6) 0.0363(3) Uani 1 1 d . . .
S010 S 0.01055(12) 0.01134(8) 0.17956(5) 0.0284(2) Uani 1 1 d . . .
S011 S 0.69061(10) 0.14050(10) 0.22600(5) 0.0292(2) Uani 1 1 d . . .
S012 S 0.51030(11) 0.11506(12) 0.46292(5) 0.0351(3) Uani 1 1 d . . .
S013 S 0.49325(13) 0.17348(13) 0.05098(6) 0.0405(3) Uani 1 1 d . . .
S014 S 0.03862(12) 0.24137(9) 0.18132(5) 0.0296(2) Uani 1 1 d . . .
S015 S 0.40332(10) 0.17932(10) 0.16420(5) 0.0293(2) Uani 1 1 d . . .
S016 S 0.32053(10) 0.14186(10) 0.28666(5) 0.0298(2) Uani 1 1 d . . .
S017 S 0.31456(14) 0.10886(14) 0.53294(6) 0.0429(3) Uani 1 1 d . . .
S018 S 0.09197(13) 0.01954(12) 0.06455(5) 0.0370(3) Uani 1 1 d . . .
S019 S -0.07289(13) 0.23197(11) 0.43277(5) 0.0367(3) Uani 1 1 d . . .
S020 S -0.02343(12) 0.01371(9) 0.31332(5) 0.0299(2) Uani 1 1 d . . .
N001 N 0.6814(4) 0.3825(3) 0.24978(16) 0.0251(7) Uani 1 1 d . . .
N002 N 0.5085(4) 0.4155(3) 0.31949(18) 0.0325(8) Uani 1 1 d . . .
C001 C 0.0654(4) 0.1702(3) 0.12481(17) 0.0256(8) Uani 1 1 d . . .
C002 C 0.7683(5) 0.3769(4) 0.2181(2) 0.0341(10) Uani 1 1 d . . .
H002 H 0.8480 0.3672 0.2365 0.041 Uiso 1 1 calc R . .
C003 C 0.0552(4) 0.0765(4) 0.12454(17) 0.0260(8) Uani 1 1 d . . .
C004 C 0.3689(4) 0.1332(3) 0.36132(18) 0.0238(7) Uani 1 1 d . . .
C005 C 0.6410(5) 0.1564(4) 0.0409(2) 0.0365(11) Uani 1 1 d . . .
C006 C -0.0410(4) 0.1776(4) 0.37125(17) 0.0252(8) Uani 1 1 d . . .
C007 C -0.1094(5) 0.1327(5) 0.4677(2) 0.0402(13) Uani 1 1 d . . .
C008 C 0.5225(4) 0.1659(3) 0.12639(19) 0.0273(8) Uani 1 1 d . . .
C009 C 0.6390(4) 0.1518(4) 0.1516(2) 0.0270(8) Uani 1 1 d . . .
C010 C 0.3484(5) 0.3858(4) 0.2412(2) 0.0324(9) Uani 1 1 d . . .
H010 H 0.3211 0.3757 0.2019 0.039 Uiso 1 1 calc R . .
C011 C 0.5333(5) 0.4059(4) 0.1654(2) 0.0314(9) Uani 1 1 d . . .
H011 H 0.4533 0.4158 0.1475 0.038 Uiso 1 1 calc R . .
C012 C 0.3078(6) 0.4011(6) 0.3368(3) 0.0507(16) Uani 1 1 d . . .
H012 H 0.2538 0.4002 0.3625 0.061 Uiso 1 1 calc R . .
C013 C 0.5630(4) 0.3967(3) 0.22500(18) 0.0242(7) Uani 1 1 d . . .
C014 C 0.2674(5) 0.3867(4) 0.2787(3) 0.0407(12) Uani 1 1 d . . .
H014 H 0.1853 0.3775 0.2646 0.049 Uiso 1 1 calc R . .
C015 C -0.0504(4) 0.0837(4) 0.37012(18) 0.0256(8) Uani 1 1 d . . .
C016 C 0.4709(4) 0.4000(4) 0.26225(19) 0.0282(8) Uani 1 1 d . . .
C017 C 0.6374(5) 0.4345(4) 0.3414(2) 0.0349(10) Uani 1 1 d . . .
H05A H 0.6556 0.4259 0.3830 0.042 Uiso 1 1 calc R . .
H05B H 0.6561 0.4984 0.3329 0.042 Uiso 1 1 calc R . .
C018 C 0.7423(5) 0.3851(4) 0.1589(2) 0.0383(11) Uani 1 1 d . . .
H018 H 0.8034 0.3807 0.1371 0.046 Uiso 1 1 calc R . .
C019 C 0.4863(4) 0.1271(3) 0.38794(18) 0.0257(8) Uani 1 1 d . . .
C020 C 0.7123(5) 0.3692(4) 0.3128(2) 0.0318(9) Uani 1 1 d . . .
H05C H 0.7978 0.3818 0.3263 0.038 Uiso 1 1 calc R . .
H05D H 0.6962 0.3054 0.3226 0.038 Uiso 1 1 calc R . .
C021 C 0.6238(6) 0.4001(4) 0.1325(2) 0.0372(11) Uani 1 1 d . . .
H021 H 0.6045 0.4063 0.0925 0.045 Uiso 1 1 calc R . .
C022 C 0.4286(6) 0.4167(5) 0.3565(2) 0.0444(14) Uani 1 1 d . . .
H022 H 0.4563 0.4283 0.3956 0.053 Uiso 1 1 calc R . .
C023 C 0.3603(4) 0.1173(4) 0.4705(2) 0.0281(8) Uani 1 1 d . . .
C024 C 0.1338(5) 0.1167(5) 0.0300(2) 0.0408(13) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Au01 S020 2.3196(12) . ?
Au01 S010 2.3211(11) . ?
Au01 S008 2.3237(11) . ?
Au01 S014 2.3278(12) . ?
Au02 S016 2.3155(11) . ?
Au02 S006 2.3205(12) . ?
Au02 S011 2.3226(11) . ?
Au02 S015 2.3327(12) . ?
Au03 S015 2.301(3) . ?
Au03 S011 2.338(3) . ?
Au03 S016 2.340(3) . ?
Au03 S006 2.454(3) . ?
S001 C023 1.724(5) . ?
S001 C004 1.742(4) . ?
S002 C005 1.730(6) . ?
S002 C009 1.747(4) . ?
S003 C007 1.646(5) . ?
S004 C005 1.638(5) . ?
S005 C024 1.651(5) . ?
S006 C019 1.744(4) . ?
S007 C001 1.735(4) . ?
S007 C024 1.733(7) . ?
S008 C006 1.744(4) . ?
S009 C007 1.722(7) . ?
S009 C015 1.738(4) . ?
S010 C003 1.742(5) . ?
S011 C009 1.746(5) . ?
S012 C023 1.726(5) . ?
S012 C019 1.742(4) . ?
S013 C005 1.735(6) . ?
S013 C008 1.745(5) . ?
S014 C001 1.745(5) . ?
S015 C008 1.747(5) . ?
S016 C004 1.743(4) . ?
S017 C023 1.646(5) . ?
S018 C024 1.723(7) . ?
S018 C003 1.744(4) . ?
S019 C007 1.733(7) . ?
S019 C006 1.737(4) . ?
S020 C015 1.741(5) . ?
N001 C002 1.334(6) . ?
N001 C013 1.365(6) . ?
N001 C020 1.471(6) . ?
N002 C016 1.352(6) . ?
N002 C022 1.359(7) . ?
N002 C017 1.470(7) . ?
C001 C003 1.352(7) . ?
C002 C018 1.375(8) . ?
C004 C019 1.354(6) . ?
C006 C015 1.354(7) . ?
C008 C009 1.349(6) . ?
C010 C014 1.378(8) . ?
C010 C016 1.389(7) . ?
C011 C021 1.387(7) . ?
C011 C013 1.386(6) . ?
C012 C022 1.368(10) . ?
C012 C014 1.374(10) . ?
C013 C016 1.472(6) . ?
C017 C020 1.498(8) . ?
C018 C021 1.378(8) . ?

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
S020 Au01 S010 88.40(4) . . ?
S020 Au01 S008 91.04(4) . . ?
S010 Au01 S008 179.40(4) . . ?
S020 Au01 S014 179.50(5) . . ?
S010 Au01 S014 91.12(4) . . ?
S008 Au01 S014 89.44(4) . . ?
S016 Au02 S006 91.73(4) . . ?
S016 Au02 S011 174.87(6) . . ?
S006 Au02 S011 89.22(4) . . ?
S016 Au02 S015 87.95(4) . . ?
S006 Au02 S015 176.27(6) . . ?
S011 Au02 S015 91.43(4) . . ?
S015 Au03 S011 91.83(9) . . ?
S015 Au03 S016 88.12(9) . . ?
S011 Au03 S016 164.1(2) . . ?
S015 Au03 S006 156.0(2) . . ?
S011 Au03 S006 85.72(10) . . ?
S016 Au03 S006 87.88(10) . . ?
C023 S001 C004 97.0(2) . . ?
C005 S002 C009 97.1(2) . . ?
C019 S006 Au02 99.54(15) . . ?
C019 S006 Au03 99.74(15) . . ?
Au02 S006 Au03 9.76(10) . . ?
C001 S007 C024 97.2(3) . . ?
C006 S008 Au01 99.77(16) . . ?
C007 S009 C015 97.4(3) . . ?
C003 S010 Au01 99.64(16) . . ?
C009 S011 Au02 99.53(15) . . ?
C009 S011 Au03 96.72(16) . . ?
Au02 S011 Au03 10.51(11) . . ?
C023 S012 C019 97.4(2) . . ?
C005 S013 C008 97.1(2) . . ?
C001 S014 Au01 99.64(16) . . ?
C008 S015 Au03 97.49(17) . . ?
C008 S015 Au02 99.36(16) . . ?
Au03 S015 Au02 10.55(11) . . ?
C004 S016 Au02 99.63(14) . . ?
C004 S016 Au03 102.52(16) . . ?
Au02 S016 Au03 10.51(11) . . ?
C024 S018 C003 97.2(3) . . ?
C007 S019 C006 97.3(3) . . ?
C015 S020 Au01 99.78(16) . . ?
C002 N001 C013 121.8(4) . . ?
C002 N001 C020 119.4(4) . . ?
C013 N001 C020 118.8(4) . . ?
C016 N002 C022 121.1(5) . . ?
C016 N002 C017 119.1(4) . . ?
C022 N002 C017 119.8(5) . . ?
C003 C001 S007 116.3(3) . . ?
C003 C001 S014 124.1(3) . . ?
S007 C001 S014 119.6(3) . . ?
N001 C002 C018 121.2(5) . . ?
C001 C003 S010 124.6(3) . . ?
C001 C003 S018 116.0(3) . . ?
S010 C003 S018 119.4(3) . . ?
C019 C004 S001 116.6(3) . . ?
C019 C004 S016 124.5(3) . . ?
S001 C004 S016 118.9(2) . . ?
S004 C005 S002 122.6(4) . . ?
S004 C005 S013 124.0(4) . . ?
S002 C005 S013 113.3(3) . . ?
C015 C006 S019 115.9(3) . . ?
C015 C006 S008 123.9(3) . . ?
S019 C006 S008 120.2(3) . . ?
S003 C007 S009 123.5(4) . . ?
S003 C007 S019 123.5(4) . . ?
S009 C007 S019 113.0(3) . . ?
C009 C008 S013 116.2(3) . . ?
C009 C008 S015 124.4(4) . . ?
S013 C008 S015 119.4(3) . . ?
C008 C009 S011 124.8(3) . . ?
C008 C009 S002 116.3(4) . . ?
S011 C009 S002 118.9(3) . . ?
C014 C010 C016 119.8(5) . . ?
C021 C011 C013 119.5(5) . . ?
C022 C012 C014 119.1(6) . . ?
N001 C013 C011 118.7(4) . . ?
N001 C013 C016 119.1(4) . . ?
C011 C013 C016 122.2(4) . . ?
C012 C014 C010 120.1(6) . . ?
C006 C015 S009 116.2(3) . . ?
C006 C015 S020 124.5(3) . . ?
S009 C015 S020 119.3(3) . . ?
N002 C016 C010 119.1(5) . . ?
N002 C016 C013 118.2(4) . . ?
C010 C016 C013 122.7(4) . . ?
N002 C017 C020 109.0(4) . . ?
C021 C018 C002 118.5(5) . . ?
C004 C019 S012 115.5(3) . . ?
C004 C019 S006 124.4(3) . . ?
S012 C019 S006 120.1(2) . . ?
N001 C020 C017 108.7(4) . . ?
C018 C021 C011 120.4(5) . . ?
N002 C022 C012 120.8(6) . . ?
S017 C023 S001 122.4(3) . . ?
S017 C023 S012 124.1(3) . . ?
S001 C023 S012 113.5(3) . . ?
S005 C024 S018 123.8(4) . . ?
S005 C024 S007 122.9(4) . . ?
S018 C024 S007 113.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        17.07
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         4.447
_refine_diff_density_min         -2.659
_refine_diff_density_rms         0.212


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UV_30K
_database_code_depnum_ccdc_archive 'CCDC 1892262'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BPY[Au(dmit)2]2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Au C6 S10)2, C12 H12 N2'
_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0006 0.0003 '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'
N N -0.0004 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0297 0.0292 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6055 2.7600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1857(2)
_cell_length_b                   14.2553(3)
_cell_length_c                   23.4488(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.144(7)
_cell_angle_gamma                90.00
_cell_volume                     3668.54(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    30
_cell_measurement_reflns_used    425431
_cell_measurement_theta_min      0.84
_cell_measurement_theta_max      21.63

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_process_details   'R. H. Blessing (1995) Acta Cryst. A51, 33-38.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      30
_diffrn_radiation_wavelength     0.35219
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17633
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.83
_diffrn_reflns_theta_max         17.07
_reflns_number_total             17633
_reflns_number_gt                17176
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO Ver 3.10'
_computing_cell_refinement       'RAPID AUTO Ver 3.10'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  'VESTA (Momma and Izumi, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+61.0669P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17633
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_restrained_S_all      1.343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Au01 Au 0.007044(14) 0.128821(11) 0.248311(6) 0.00532(4) Uani 1 1 d . . .
Au02 Au 0.507220(17) 0.14983(3) 0.257483(9) 0.00536(5) Uani 0.9060(15) 1 d P .
.
Au03 Au 0.50097(19) 0.1209(3) 0.25184(10) 0.00536(5) Uani 0.0939(15) 1 d P . .
S001 S 0.25968(11) 0.12945(9) 0.40474(5) 0.01038(19) Uani 1 1 d . . .
S002 S 0.74377(12) 0.14425(11) 0.10496(6) 0.0137(2) Uani 1 1 d . . .
S003 S -0.15204(16) 0.13378(16) 0.53214(6) 0.0265(4) Uani 1 1 d . . .
S004 S 0.68064(15) 0.16174(13) -0.02330(6) 0.0214(3) Uani 1 1 d . . .
S005 S 0.18047(16) 0.11488(18) -0.03208(7) 0.0309(4) Uani 1 1 d . . .
S006 S 0.61059(11) 0.12785(10) 0.35245(5) 0.0121(2) Uani 1 1 d . . .
S007 S 0.11088(13) 0.22218(12) 0.06567(6) 0.0174(3) Uani 1 1 d . . .
S008 S 0.00621(12) 0.24462(9) 0.31801(5) 0.01043(19) Uani 1 1 d . . .
S009 S -0.09159(12) 0.03065(12) 0.43102(6) 0.0161(2) Uani 1 1 d . . .
S010 S 0.00802(12) 0.01165(9) 0.17955(5) 0.0117(2) Uani 1 1 d . . .
S011 S 0.69202(11) 0.14194(10) 0.22626(5) 0.0116(2) Uani 1 1 d . . .
S012 S 0.51127(12) 0.11365(11) 0.46321(6) 0.0148(2) Uani 1 1 d . . .
S013 S 0.49200(13) 0.17779(12) 0.05011(6) 0.0167(2) Uani 1 1 d . . .
S014 S 0.03656(12) 0.24372(9) 0.18181(5) 0.01087(19) Uani 1 1 d . . .
S015 S 0.40283(11) 0.18336(10) 0.16366(5) 0.0125(2) Uani 1 1 d . . .
S016 S 0.31990(11) 0.14326(10) 0.28562(5) 0.0115(2) Uani 1 1 d . . .
S017 S 0.31403(13) 0.10725(12) 0.53257(6) 0.0174(3) Uani 1 1 d . . .
S018 S 0.09009(13) 0.02015(12) 0.06460(6) 0.0170(2) Uani 1 1 d . . .
S019 S -0.07293(13) 0.23262(12) 0.43389(6) 0.0164(2) Uani 1 1 d . . .
S020 S -0.02286(12) 0.01309(9) 0.31383(5) 0.0116(2) Uani 1 1 d . . .
N001 N 0.6817(4) 0.3835(3) 0.25107(18) 0.0103(6) Uani 1 1 d . . .
N002 N 0.5095(4) 0.4194(4) 0.3207(2) 0.0146(8) Uani 1 1 d . . .
C001 C 0.0635(4) 0.1719(4) 0.1253(2) 0.0111(7) Uani 1 1 d . . .
C002 C 0.7690(5) 0.3775(4) 0.2195(2) 0.0140(8) Uani 1 1 d . . .
H002 H 0.8492 0.3677 0.2383 0.017 Uiso 1 1 calc R . .
C003 C 0.0533(4) 0.0770(4) 0.1247(2) 0.0112(7) Uani 1 1 d . . .
C004 C 0.3688(4) 0.1335(3) 0.3607(2) 0.0097(7) Uani 1 1 d . . .
C005 C 0.6402(5) 0.1601(4) 0.0404(2) 0.0149(9) Uani 1 1 d . . .
C006 C -0.0406(4) 0.1778(4) 0.3721(2) 0.0118(8) Uani 1 1 d . . .
C007 C -0.1092(5) 0.1325(5) 0.4686(2) 0.0194(11) Uani 1 1 d . . .
C008 C 0.5217(4) 0.1689(4) 0.1258(2) 0.0122(8) Uani 1 1 d . . .
C009 C 0.6393(4) 0.1539(4) 0.1514(2) 0.0112(7) Uani 1 1 d . . .
C010 C 0.3475(5) 0.3867(4) 0.2417(2) 0.0128(8) Uani 1 1 d . . .
H010 H 0.3196 0.3754 0.2023 0.015 Uiso 1 1 calc R . .
C011 C 0.5324(5) 0.4074(4) 0.1659(2) 0.0134(8) Uani 1 1 d . . .
H011 H 0.4518 0.4176 0.1479 0.016 Uiso 1 1 calc R . .
C012 C 0.3083(5) 0.4051(5) 0.3383(3) 0.0199(10) Uani 1 1 d . . .
H012 H 0.2545 0.4052 0.3640 0.024 Uiso 1 1 calc R . .
C013 C 0.5630(4) 0.3984(4) 0.2257(2) 0.0110(7) Uani 1 1 d . . .
C014 C 0.2666(5) 0.3881(4) 0.2795(2) 0.0156(9) Uani 1 1 d . . .
H014 H 0.1841 0.3778 0.2655 0.019 Uiso 1 1 calc R . .
C015 C -0.0500(4) 0.0835(4) 0.3710(2) 0.0118(8) Uani 1 1 d . . .
C016 C 0.4710(5) 0.4022(4) 0.2630(2) 0.0122(8) Uani 1 1 d . . .
C017 C 0.6403(5) 0.4386(4) 0.3424(2) 0.0148(8) Uani 1 1 d . . .
H05A H 0.6596 0.4315 0.3843 0.018 Uiso 1 1 calc R . .
H05B H 0.6592 0.5025 0.3329 0.018 Uiso 1 1 calc R . .
C018 C 0.7425(5) 0.3854(4) 0.1595(2) 0.0145(8) Uani 1 1 d . . .
H018 H 0.8035 0.3804 0.1378 0.017 Uiso 1 1 calc R . .
C019 C 0.4871(4) 0.1269(4) 0.3878(2) 0.0119(8) Uani 1 1 d . . .
C020 C 0.7138(5) 0.3712(4) 0.3146(2) 0.0150(9) Uani 1 1 d . . .
H05C H 0.8000 0.3831 0.3281 0.018 Uiso 1 1 calc R . .
H05D H 0.6965 0.3074 0.3249 0.018 Uiso 1 1 calc R . .
C021 C 0.6227(5) 0.4010(4) 0.1328(2) 0.0145(8) Uani 1 1 d . . .
H021 H 0.6025 0.4074 0.0926 0.017 Uiso 1 1 calc R . .
C022 C 0.4308(5) 0.4216(4) 0.3578(2) 0.0166(9) Uani 1 1 d . . .
H022 H 0.4596 0.4345 0.3970 0.020 Uiso 1 1 calc R . .
C023 C 0.3601(4) 0.1158(4) 0.4701(2) 0.0124(8) Uani 1 1 d . . .
C024 C 0.1325(5) 0.1184(5) 0.0303(2) 0.0202(11) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Au01 S020 2.3222(12) . ?
Au01 S010 2.3231(12) . ?
Au01 S008 2.3242(12) . ?
Au01 S014 2.3286(12) . ?
Au02 S016 2.3171(12) . ?
Au02 S006 2.3236(12) . ?
Au02 S011 2.3252(12) . ?
Au02 S015 2.3321(12) . ?
Au03 S015 2.323(2) . ?
Au03 S016 2.335(2) . ?
Au03 S011 2.348(2) . ?
Au03 S006 2.441(3) . ?
S001 C023 1.727(5) . ?
S001 C004 1.746(5) . ?
S002 C005 1.733(6) . ?
S002 C009 1.751(5) . ?
S003 C007 1.650(5) . ?
S004 C005 1.643(5) . ?
S005 C024 1.652(5) . ?
S006 C019 1.742(5) . ?
S007 C024 1.736(7) . ?
S007 C001 1.742(5) . ?
S008 C006 1.745(5) . ?
S009 C007 1.730(7) . ?
S009 C015 1.738(5) . ?
S010 C003 1.741(5) . ?
S011 C009 1.748(5) . ?
S012 C023 1.730(5) . ?
S012 C019 1.748(5) . ?
S013 C005 1.735(6) . ?
S013 C008 1.745(5) . ?
S014 C001 1.747(5) . ?
S015 C008 1.748(5) . ?
S016 C004 1.744(5) . ?
S017 C023 1.649(5) . ?
S018 C024 1.727(7) . ?
S018 C003 1.743(5) . ?
S019 C007 1.730(7) . ?
S019 C006 1.746(5) . ?
S020 C015 1.747(5) . ?
N001 C002 1.337(7) . ?
N001 C013 1.362(6) . ?
N001 C020 1.474(7) . ?
N002 C022 1.352(7) . ?
N002 C016 1.361(7) . ?
N002 C017 1.479(7) . ?
C001 C003 1.357(8) . ?
C002 C018 1.386(7) . ?
C004 C019 1.356(7) . ?
C006 C015 1.348(8) . ?
C008 C009 1.353(7) . ?
C010 C014 1.385(7) . ?
C010 C016 1.393(7) . ?
C011 C013 1.384(7) . ?
C011 C021 1.391(7) . ?
C012 C022 1.379(9) . ?
C012 C014 1.388(8) . ?
C013 C016 1.475(7) . ?
C017 C020 1.493(8) . ?
C018 C021 1.383(8) . ?

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
S020 Au01 S010 88.23(5) . . ?
S020 Au01 S008 91.07(5) . . ?
S010 Au01 S008 179.28(5) . . ?
S020 Au01 S014 179.39(5) . . ?
S010 Au01 S014 91.18(5) . . ?
S008 Au01 S014 89.52(5) . . ?
S016 Au02 S006 91.80(4) . . ?
S016 Au02 S011 174.61(5) . . ?
S006 Au02 S011 89.27(4) . . ?
S016 Au02 S015 87.79(4) . . ?
S006 Au02 S015 175.88(5) . . ?
S011 Au02 S015 91.51(4) . . ?
S015 Au03 S016 87.59(8) . . ?
S015 Au03 S011 91.17(9) . . ?
S016 Au03 S011 164.0(2) . . ?
S015 Au03 S006 155.13(19) . . ?
S016 Au03 S006 88.47(9) . . ?
S011 Au03 S006 85.97(9) . . ?
C023 S001 C004 96.9(2) . . ?
C005 S002 C009 96.8(2) . . ?
C019 S006 Au02 99.38(16) . . ?
C019 S006 Au03 99.35(17) . . ?
Au02 S006 Au03 10.07(8) . . ?
C024 S007 C001 97.2(3) . . ?
C006 S008 Au01 99.52(18) . . ?
C007 S009 C015 97.1(3) . . ?
C003 S010 Au01 99.74(18) . . ?
C009 S011 Au02 99.38(16) . . ?
C009 S011 Au03 96.98(17) . . ?
Au02 S011 Au03 10.66(9) . . ?
C023 S012 C019 97.5(2) . . ?
C005 S013 C008 97.1(2) . . ?
C001 S014 Au01 99.41(18) . . ?
C008 S015 Au03 97.62(18) . . ?
C008 S015 Au02 99.45(17) . . ?
Au03 S015 Au02 10.71(9) . . ?
C004 S016 Au02 99.54(16) . . ?
C004 S016 Au03 101.99(17) . . ?
Au02 S016 Au03 10.71(9) . . ?
C024 S018 C003 97.4(3) . . ?
C007 S019 C006 97.3(3) . . ?
C015 S020 Au01 99.68(18) . . ?
C002 N001 C013 121.5(4) . . ?
C002 N001 C020 119.3(4) . . ?
C013 N001 C020 119.1(4) . . ?
C022 N002 C016 121.6(5) . . ?
C022 N002 C017 119.9(5) . . ?
C016 N002 C017 118.4(4) . . ?
C003 C001 S007 116.1(4) . . ?
C003 C001 S014 124.4(4) . . ?
S007 C001 S014 119.4(3) . . ?
N001 C002 C018 121.4(5) . . ?
C001 C003 S010 124.2(4) . . ?
C001 C003 S018 116.0(4) . . ?
S010 C003 S018 119.8(3) . . ?
C019 C004 S016 124.5(4) . . ?
C019 C004 S001 116.8(4) . . ?
S016 C004 S001 118.7(3) . . ?
S004 C005 S002 122.7(3) . . ?
S004 C005 S013 123.7(3) . . ?
S002 C005 S013 113.5(3) . . ?
C015 C006 S008 124.3(4) . . ?
C015 C006 S019 115.7(4) . . ?
S008 C006 S019 119.9(3) . . ?
S003 C007 S019 123.5(4) . . ?
S003 C007 S009 123.4(4) . . ?
S019 C007 S009 113.1(3) . . ?
C009 C008 S013 116.2(4) . . ?
C009 C008 S015 124.2(4) . . ?
S013 C008 S015 119.6(3) . . ?
C008 C009 S011 124.9(4) . . ?
C008 C009 S002 116.4(4) . . ?
S011 C009 S002 118.7(3) . . ?
C014 C010 C016 119.6(5) . . ?
C013 C011 C021 119.7(5) . . ?
C022 C012 C014 118.8(5) . . ?
N001 C013 C011 119.1(5) . . ?
N001 C013 C016 118.6(4) . . ?
C011 C013 C016 122.2(5) . . ?
C010 C014 C012 120.2(5) . . ?
C006 C015 S009 116.7(4) . . ?
C006 C015 S020 124.2(4) . . ?
S009 C015 S020 119.1(3) . . ?
N002 C016 C010 119.1(5) . . ?
N002 C016 C013 118.3(5) . . ?
C010 C016 C013 122.6(5) . . ?
N002 C017 C020 108.8(4) . . ?
C021 C018 C002 118.2(5) . . ?
C004 C019 S006 124.6(4) . . ?
C004 C019 S012 115.3(4) . . ?
S006 C019 S012 120.0(3) . . ?
N001 C020 C017 108.5(4) . . ?
C018 C021 C011 120.1(5) . . ?
N002 C022 C012 120.7(5) . . ?
S017 C023 S001 122.4(3) . . ?
S017 C023 S012 124.1(3) . . ?
S001 C023 S012 113.5(3) . . ?
S005 C024 S018 123.6(4) . . ?
S005 C024 S007 123.2(4) . . ?
S018 C024 S007 113.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        17.07
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         6.633
_refine_diff_density_min         -4.200
_refine_diff_density_rms         0.318


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_298K_dark
_database_code_depnum_ccdc_archive 'CCDC 1584705'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito' 'Ehime University'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.270(2)
_cell_length_b                   14.443(3)
_cell_length_c                   23.561(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.176(3)
_cell_angle_gamma                90.0000
_cell_volume                     3774.8(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11210
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      31.21
_cell_measurement_temperature    298
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    8.924
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_T_max  0.765

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            62644
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9101
_reflns_number_gt                7903
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0993
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9101
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0550P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.24
_refine_diff_density_min         -2.06
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2A Au -0.49469(8) 0.14722(17) 0.75760(4) 0.03143(18) Uani 0.862(9) 1 d . U P
A 1
Au2B Au -0.4974(5) 0.1211(8) 0.7549(3) 0.0266(7) Uani 0.138(9) 1 d . U P A 2
Au1 Au 0.00753(2) 0.12747(2) 0.74736(2) 0.03119(8) Uani 1 1 d . . . . .
S1 S 0.1814(2) 0.11371(18) 0.46747(9) 0.0905(8) Uani 1 1 d . . . . .
S2 S 0.11247(15) 0.21882(13) 0.56518(6) 0.0567(4) Uani 1 1 d . . . . .
S3 S 0.09307(15) 0.02001(13) 0.56459(6) 0.0535(4) Uani 1 1 d . . . . .
S4 S 0.03869(14) 0.24027(10) 0.68108(6) 0.0456(4) Uani 1 1 d . . . . .
S5 S 0.01210(14) 0.01148(10) 0.67967(6) 0.0430(3) Uani 1 1 d . . . . .
S6 S 0.00368(13) 0.24230(10) 0.81602(6) 0.0412(3) Uani 1 1 d . . . . .
S7 S -0.02398(14) 0.01414(10) 0.81302(6) 0.0457(4) Uani 1 1 d . . . . .
S8 S -0.07417(15) 0.23132(13) 0.93187(6) 0.0549(4) Uani 1 1 d . . . . .
S9 S -0.09243(14) 0.03228(13) 0.92988(7) 0.0550(4) Uani 1 1 d . . . . .
S10 S -0.1524(2) 0.13432(17) 1.03028(9) 0.0860(8) Uani 1 1 d . . . . .
S11 S -0.3172(2) 0.15306(19) 0.47851(9) 0.0945(8) Uani 1 1 d . . . . .
S12 S -0.50645(15) 0.16838(14) 0.55161(7) 0.0640(5) Uani 1 1 d . . . . .
S13 S -0.25778(15) 0.14036(13) 0.60530(7) 0.0543(4) Uani 1 1 d . . . . .
S14 S -0.59727(13) 0.17464(12) 0.66449(7) 0.0492(4) Uani 1 1 d . . . . .
S15 S -0.31101(12) 0.13922(11) 0.72577(6) 0.0439(4) Uani 1 1 d . . . . .
S16 S -0.67992(12) 0.14030(11) 0.78720(7) 0.0449(4) Uani 1 1 d . . . . .
S17 S -0.39275(12) 0.12640(12) 0.85157(6) 0.0487(4) Uani 1 1 d . . . . .
S18 S -0.73928(13) 0.12983(12) 0.90629(7) 0.0476(4) Uani 1 1 d . . . . .
S19 S -0.49092(13) 0.11602(13) 0.96263(7) 0.0539(4) Uani 1 1 d . . . . .
S20 S -0.68525(18) 0.11044(15) 1.03309(8) 0.0644(5) Uani 1 1 d . . . . .
N1 N -0.5071(5) -0.0891(4) 0.6813(2) 0.0539(13) Uani 1 1 d . . . . .
N2 N -0.6801(4) -0.1174(3) 0.7512(2) 0.0425(11) Uani 1 1 d . . . . .
C1 C 0.1348(6) 0.1166(5) 0.5299(3) 0.0575(19) Uani 1 1 d . . . . .
C2 C 0.0665(5) 0.1695(4) 0.6251(2) 0.0387(13) Uani 1 1 d . . . . .
C3 C 0.0575(5) 0.0765(4) 0.6244(2) 0.0386(13) Uani 1 1 d . . . . .
C4 C -0.0425(5) 0.1762(4) 0.8702(2) 0.0396(13) Uani 1 1 d . . . . .
C5 C -0.0515(5) 0.0839(4) 0.8692(2) 0.0351(12) Uani 1 1 d . . . . .
C6 C -0.1102(6) 0.1329(5) 0.9671(3) 0.0560(19) Uani 1 1 d . . . . .
C7 C -0.3596(6) 0.1539(5) 0.5416(3) 0.0574(18) Uani 1 1 d . . . . .
C8 C -0.3626(5) 0.1500(4) 0.6516(2) 0.0395(13) Uani 1 1 d . . . . .
C9 C -0.4772(5) 0.1627(4) 0.6274(2) 0.0420(13) Uani 1 1 d . . . . .
C10 C -0.5158(5) 0.1267(4) 0.8877(2) 0.0385(13) Uani 1 1 d . . . . .
C11 C -0.6317(5) 0.1329(4) 0.8620(2) 0.0359(12) Uani 1 1 d . . . . .
C12 C -0.6401(6) 0.1175(4) 0.9703(3) 0.0448(15) Uani 1 1 d . . . . .
C13 C -0.4278(7) -0.0892(5) 0.6442(3) 0.074(2) Uani 1 1 d . . . . .
H13 H -0.4552 -0.0804 0.6050 0.088 Uiso 1 1 calc R U . . .
C14 C -0.3083(7) -0.1023(6) 0.6644(3) 0.076(2) Uani 1 1 d . . . . .
H14 H -0.2543 -0.1031 0.6388 0.091 Uiso 1 1 calc R U . . .
C15 C -0.2671(6) -0.1142(5) 0.7220(4) 0.0613(19) Uani 1 1 d . . . . .
H15 H -0.1852 -0.1214 0.7360 0.074 Uiso 1 1 calc R U . . .
C16 C -0.3489(5) -0.1154(4) 0.7592(3) 0.0493(15) Uani 1 1 d . . . . .
H16 H -0.3220 -0.1252 0.7984 0.059 Uiso 1 1 calc R U . . .
C17 C -0.4700(5) -0.1021(4) 0.7389(2) 0.0442(14) Uani 1 1 d . . . . .
C18 C -0.5629(5) -0.1056(4) 0.7757(2) 0.0388(13) Uani 1 1 d . . . . .
C19 C -0.5342(6) -0.0969(4) 0.8346(3) 0.0495(15) Uani 1 1 d . . . . .
H19 H -0.4546 -0.0876 0.8524 0.059 Uiso 1 1 calc R U . . .
C20 C -0.6240(6) -0.1021(4) 0.8672(3) 0.0566(17) Uani 1 1 d . . . . .
H20 H -0.6044 -0.0967 0.9071 0.068 Uiso 1 1 calc R U . . .
C21 C -0.7417(6) -0.1149(4) 0.8418(3) 0.0579(18) Uani 1 1 d . . . . .
H21 H -0.8024 -0.1178 0.8639 0.070 Uiso 1 1 calc R U . . .
C22 C -0.7674(6) -0.1233(4) 0.7831(3) 0.0526(17) Uani 1 1 d . . . . .
H22 H -0.8466 -0.1333 0.7650 0.063 Uiso 1 1 calc R U . . .
C23 C -0.7115(6) -0.1322(4) 0.6887(3) 0.0513(16) Uani 1 1 d . . . . .
H23A H -0.7962 -0.1187 0.6755 0.062 Uiso 1 1 calc R U . . .
H23B H -0.6970 -0.1962 0.6795 0.062 Uiso 1 1 calc R U . . .
C24 C -0.6361(6) -0.0700(5) 0.6597(3) 0.0628(18) Uani 1 1 d . . . . .
H24A H -0.6542 -0.0799 0.6183 0.075 Uiso 1 1 calc R U . . .
H24B H -0.6540 -0.0059 0.6673 0.075 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2A S16 2.3170(17) . ?
Au2A S15 2.3258(17) . ?
Au2A S14 2.3259(18) . ?
Au2A S17 2.3265(17) . ?
Au2B S16 2.333(6) . ?
Au2B S15 2.337(5) . ?
Au2B S14 2.356(5) . ?
Au2B S17 2.375(6) . ?
Au1 S5 2.3198(14) . ?
Au1 S7 2.3222(14) . ?
Au1 S6 2.3226(14) . ?
Au1 S4 2.3259(15) . ?
S1 C1 1.647(6) . ?
S2 C1 1.734(7) . ?
S2 C2 1.739(5) . ?
S3 C1 1.724(7) . ?
S3 C3 1.736(5) . ?
S4 C2 1.741(6) . ?
S5 C3 1.752(6) . ?
S6 C4 1.746(6) . ?
S7 C5 1.735(5) . ?
S8 C6 1.731(7) . ?
S8 C4 1.748(5) . ?
S9 C6 1.727(7) . ?
S9 C5 1.745(5) . ?
S10 C6 1.641(6) . ?
S11 C7 1.639(7) . ?
S12 C7 1.725(7) . ?
S12 C9 1.759(6) . ?
S13 C7 1.732(7) . ?
S13 C8 1.749(5) . ?
S14 C9 1.745(6) . ?
S15 C8 1.748(6) . ?
S16 C11 1.754(6) . ?
S17 C10 1.750(6) . ?
S18 C12 1.720(7) . ?
S18 C11 1.734(5) . ?
S19 C12 1.722(6) . ?
S19 C10 1.744(6) . ?
S20 C12 1.651(6) . ?
N1 C13 1.355(7) . ?
N1 C17 1.361(7) . ?
N1 C24 1.480(7) . ?
N2 C22 1.342(8) . ?
N2 C18 1.355(7) . ?
N2 C23 1.469(7) . ?
C2 C3 1.348(8) . ?
C4 C5 1.336(8) . ?
C8 C9 1.329(8) . ?
C10 C11 1.343(7) . ?
C13 C14 1.360(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.473(8) . ?
C18 C19 1.374(8) . ?
C19 C20 1.376(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.484(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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
S16 Au2A S15 174.53(14) . . ?
S16 Au2A S14 88.12(6) . . ?
S15 Au2A S14 91.53(6) . . ?
S16 Au2A S17 91.59(6) . . ?
S15 Au2A S17 88.99(6) . . ?
S14 Au2A S17 177.58(13) . . ?
S16 Au2B S15 166.6(6) . . ?
S16 Au2B S14 87.04(18) . . ?
S15 Au2B S14 90.51(19) . . ?
S16 Au2B S17 90.0(2) . . ?
S15 Au2B S17 87.6(2) . . ?
S14 Au2B S17 159.0(5) . . ?
S5 Au1 S7 88.48(6) . . ?
S5 Au1 S6 179.30(5) . . ?
S7 Au1 S6 90.89(5) . . ?
S5 Au1 S4 91.14(5) . . ?
S7 Au1 S4 179.61(5) . . ?
S6 Au1 S4 89.49(6) . . ?
C1 S2 C2 97.5(3) . . ?
C1 S3 C3 97.3(3) . . ?
C2 S4 Au1 99.59(19) . . ?
C3 S5 Au1 99.71(19) . . ?
C4 S6 Au1 99.4(2) . . ?
C5 S7 Au1 99.67(19) . . ?
C6 S8 C4 97.1(3) . . ?
C6 S9 C5 97.3(3) . . ?
C7 S12 C9 97.0(3) . . ?
C7 S13 C8 96.6(3) . . ?
C9 S14 Au2A 98.9(2) . . ?
C9 S14 Au2B 97.6(2) . . ?
C8 S15 Au2A 99.21(18) . . ?
C8 S15 Au2B 98.4(2) . . ?
C11 S16 Au2A 99.77(18) . . ?
C11 S16 Au2B 100.8(2) . . ?
C10 S17 Au2A 99.34(19) . . ?
C10 S17 Au2B 99.5(2) . . ?
C12 S18 C11 96.6(3) . . ?
C12 S19 C10 96.9(3) . . ?
C13 N1 C17 121.4(6) . . ?
C13 N1 C24 119.9(6) . . ?
C17 N1 C24 118.7(5) . . ?
C22 N2 C18 121.7(5) . . ?
C22 N2 C23 118.8(5) . . ?
C18 N2 C23 119.3(5) . . ?
S1 C1 S3 124.0(5) . . ?
S1 C1 S2 123.1(4) . . ?
S3 C1 S2 112.7(3) . . ?
C3 C2 S2 115.6(4) . . ?
C3 C2 S4 124.8(4) . . ?
S2 C2 S4 119.6(3) . . ?
C2 C3 S3 116.7(4) . . ?
C2 C3 S5 123.9(4) . . ?
S3 C3 S5 119.4(3) . . ?
C5 C4 S6 124.4(4) . . ?
C5 C4 S8 116.3(4) . . ?
S6 C4 S8 119.3(4) . . ?
C4 C5 S7 124.7(4) . . ?
C4 C5 S9 116.3(4) . . ?
S7 C5 S9 119.1(3) . . ?
S10 C6 S9 123.3(4) . . ?
S10 C6 S8 123.7(4) . . ?
S9 C6 S8 112.9(3) . . ?
S11 C7 S12 124.5(4) . . ?
S11 C7 S13 122.0(4) . . ?
S12 C7 S13 113.5(4) . . ?
C9 C8 S15 124.6(4) . . ?
C9 C8 S13 117.1(4) . . ?
S15 C8 S13 118.3(3) . . ?
C8 C9 S14 125.4(5) . . ?
C8 C9 S12 115.8(4) . . ?
S14 C9 S12 118.7(3) . . ?
C11 C10 S19 115.6(4) . . ?
C11 C10 S17 124.9(4) . . ?
S19 C10 S17 119.5(3) . . ?
C10 C11 S18 117.1(4) . . ?
C10 C11 S16 124.1(4) . . ?
S18 C11 S16 118.7(3) . . ?
S20 C12 S18 122.4(4) . . ?
S20 C12 S19 123.6(4) . . ?
S18 C12 S19 113.9(3) . . ?
N1 C13 C14 120.0(7) . . ?
N1 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.4(7) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.1(7) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
N1 C17 C16 118.5(6) . . ?
N1 C17 C18 117.8(6) . . ?
C16 C17 C18 123.7(6) . . ?
N2 C18 C19 118.6(5) . . ?
N2 C18 C17 119.6(5) . . ?
C19 C18 C17 121.7(6) . . ?
C18 C19 C20 119.6(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 118.0(6) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
N2 C22 C21 121.0(6) . . ?
N2 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
N2 C23 C24 108.5(5) . . ?
N2 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
N2 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
N1 C24 C23 109.6(5) . . ?
N1 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
N1 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?

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
C3 S3 C1 S1 179.9(5) . . . . ?
C3 S3 C1 S2 -4.4(4) . . . . ?
C2 S2 C1 S1 -179.8(4) . . . . ?
C2 S2 C1 S3 4.5(4) . . . . ?
C1 S2 C2 C3 -2.9(5) . . . . ?
C1 S2 C2 S4 175.9(4) . . . . ?
Au1 S4 C2 C3 5.5(5) . . . . ?
Au1 S4 C2 S2 -173.1(3) . . . . ?
S2 C2 C3 S3 0.1(6) . . . . ?
S4 C2 C3 S3 -178.5(3) . . . . ?
S2 C2 C3 S5 -179.6(3) . . . . ?
S4 C2 C3 S5 1.7(7) . . . . ?
C1 S3 C3 C2 2.7(5) . . . . ?
C1 S3 C3 S5 -177.6(4) . . . . ?
Au1 S5 C3 C2 -7.8(5) . . . . ?
Au1 S5 C3 S3 172.5(3) . . . . ?
Au1 S6 C4 C5 8.5(5) . . . . ?
Au1 S6 C4 S8 -174.3(3) . . . . ?
C6 S8 C4 C5 -1.6(5) . . . . ?
C6 S8 C4 S6 -179.0(4) . . . . ?
S6 C4 C5 S7 -2.4(7) . . . . ?
S8 C4 C5 S7 -179.7(3) . . . . ?
S6 C4 C5 S9 176.9(3) . . . . ?
S8 C4 C5 S9 -0.4(6) . . . . ?
Au1 S7 C5 C4 -5.2(5) . . . . ?
Au1 S7 C5 S9 175.4(3) . . . . ?
C6 S9 C5 C4 2.1(5) . . . . ?
C6 S9 C5 S7 -178.5(4) . . . . ?
C5 S9 C6 S10 178.9(5) . . . . ?
C5 S9 C6 S8 -3.1(4) . . . . ?
C4 S8 C6 S10 -179.1(5) . . . . ?
C4 S8 C6 S9 2.9(4) . . . . ?
C9 S12 C7 S11 -179.3(5) . . . . ?
C9 S12 C7 S13 0.5(4) . . . . ?
C8 S13 C7 S11 179.2(5) . . . . ?
C8 S13 C7 S12 -0.6(4) . . . . ?
Au2A S15 C8 C9 2.4(6) . . . . ?
Au2B S15 C8 C9 11.9(6) . . . . ?
Au2A S15 C8 S13 -175.7(3) . . . . ?
Au2B S15 C8 S13 -166.2(4) . . . . ?
C7 S13 C8 C9 0.5(5) . . . . ?
C7 S13 C8 S15 178.8(4) . . . . ?
S15 C8 C9 S14 2.1(8) . . . . ?
S13 C8 C9 S14 -179.8(3) . . . . ?
S15 C8 C9 S12 -178.4(3) . . . . ?
S13 C8 C9 S12 -0.2(7) . . . . ?
Au2A S14 C9 C8 -5.2(6) . . . . ?
Au2B S14 C9 C8 -14.5(6) . . . . ?
Au2A S14 C9 S12 175.3(3) . . . . ?
Au2B S14 C9 S12 166.0(4) . . . . ?
C7 S12 C9 C8 -0.2(6) . . . . ?
C7 S12 C9 S14 179.4(4) . . . . ?
C12 S19 C10 C11 0.4(5) . . . . ?
C12 S19 C10 S17 -178.3(3) . . . . ?
Au2A S17 C10 C11 3.0(5) . . . . ?
Au2B S17 C10 C11 -6.4(6) . . . . ?
Au2A S17 C10 S19 -178.4(3) . . . . ?
Au2B S17 C10 S19 172.2(4) . . . . ?
S19 C10 C11 S18 0.2(6) . . . . ?
S17 C10 C11 S18 178.9(3) . . . . ?
S19 C10 C11 S16 -177.8(3) . . . . ?
S17 C10 C11 S16 0.8(8) . . . . ?
C12 S18 C11 C10 -0.8(5) . . . . ?
C12 S18 C11 S16 177.4(3) . . . . ?
Au2A S16 C11 C10 -4.1(5) . . . . ?
Au2B S16 C11 C10 5.4(6) . . . . ?
Au2A S16 C11 S18 177.8(3) . . . . ?
Au2B S16 C11 S18 -172.6(4) . . . . ?
C11 S18 C12 S20 179.7(4) . . . . ?
C11 S18 C12 S19 1.0(4) . . . . ?
C10 S19 C12 S20 -179.5(4) . . . . ?
C10 S19 C12 S18 -1.0(4) . . . . ?
C17 N1 C13 C14 -0.2(11) . . . . ?
C24 N1 C13 C14 176.8(7) . . . . ?
N1 C13 C14 C15 -0.8(12) . . . . ?
C13 C14 C15 C16 1.8(12) . . . . ?
C14 C15 C16 C17 -1.8(10) . . . . ?
C13 N1 C17 C16 0.2(10) . . . . ?
C24 N1 C17 C16 -176.9(6) . . . . ?
C13 N1 C17 C18 -176.9(6) . . . . ?
C24 N1 C17 C18 6.0(8) . . . . ?
C15 C16 C17 N1 0.9(9) . . . . ?
C15 C16 C17 C18 177.8(5) . . . . ?
C22 N2 C18 C19 -1.9(8) . . . . ?
C23 N2 C18 C19 -176.5(5) . . . . ?
C22 N2 C18 C17 178.4(5) . . . . ?
C23 N2 C18 C17 3.7(8) . . . . ?
N1 C17 C18 N2 15.1(8) . . . . ?
C16 C17 C18 N2 -161.8(6) . . . . ?
N1 C17 C18 C19 -164.6(6) . . . . ?
C16 C17 C18 C19 18.4(9) . . . . ?
N2 C18 C19 C20 1.2(9) . . . . ?
C17 C18 C19 C20 -179.0(5) . . . . ?
C18 C19 C20 C21 -0.6(10) . . . . ?
C19 C20 C21 C22 0.6(10) . . . . ?
C18 N2 C22 C21 1.9(9) . . . . ?
C23 N2 C22 C21 176.6(6) . . . . ?
C20 C21 C22 N2 -1.2(10) . . . . ?
C22 N2 C23 C24 144.8(6) . . . . ?
C18 N2 C23 C24 -40.4(7) . . . . ?
C13 N1 C24 C23 139.9(6) . . . . ?
C17 N1 C24 C23 -43.0(8) . . . . ?
N2 C23 C24 N1 58.0(7) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_98k_dark
_database_code_depnum_ccdc_archive 'CCDC 1584715'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito' 'Ehime University'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.186(4)
_cell_length_b                   14.295(5)
_cell_length_c                   23.490(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.019(4)
_cell_angle_gamma                90.0000
_cell_volume                     3687(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10001
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      31.26
_cell_measurement_temperature    98
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.137
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_T_max  0.760

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      98
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            29405
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8823
_reflns_number_gt                7253
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1293
_refine_ls_number_restraints     138
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8826
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0478P)²+14.0076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.79
_refine_diff_density_min         -2.58
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.00728(3) 0.12862(2) 0.74819(2) 0.01074(11) Uani 1 1 d . . . . .
Au2A Au 0.50729(4) 0.15024(8) 0.75764(2) 0.01196(17) Uani 0.925(4) 1 d . U P A
1
Au2B Au 0.5013(6) 0.1127(9) 0.7517(3) 0.0100(8) Uani 0.075(4) 1 d . U P A 2
S1 S -0.1514(3) 0.1343(2) 1.03196(12) 0.0355(7) Uani 1 1 d . . . . .
S2 S -0.0730(2) 0.23287(18) 0.93340(10) 0.0225(6) Uani 1 1 d . U . . .
S3 S -0.0917(2) 0.03109(18) 0.93091(10) 0.0211(5) Uani 1 1 d . U . . .
S4 S 0.0062(2) 0.24430(16) 0.81746(10) 0.0153(5) Uani 1 1 d . . . . .
S5 S -0.0226(2) 0.01371(16) 0.81376(10) 0.0186(5) Uani 1 1 d . . . . .
S6 S 0.0369(2) 0.24286(16) 0.68156(10) 0.0170(5) Uani 1 1 d . . . . .
S7 S 0.0086(2) 0.01165(16) 0.67974(10) 0.0173(5) Uani 1 1 d . . . . .
S8 S 0.1113(2) 0.22159(19) 0.56543(11) 0.0242(6) Uani 1 1 d . U . . .
S9 S 0.0909(2) 0.01997(18) 0.56456(10) 0.0225(6) Uani 1 1 d . U . . .
S10 S 0.1809(3) 0.1144(3) 0.46764(12) 0.0413(8) Uani 1 1 d . . . . .
S11 S 0.3140(2) 0.1075(2) 1.03242(11) 0.0274(6) Uani 1 1 d . . . . .
S12 S 0.2603(2) 0.12990(17) 0.90503(10) 0.0182(5) Uani 1 1 d . . . . .
S13 S 0.5111(2) 0.11448(19) 0.96315(10) 0.0232(6) Uani 1 1 d . . . . .
S14 S 0.3200(2) 0.14355(17) 0.78573(10) 0.0187(5) Uani 1 1 d . . . . .
S15 S 0.6106(2) 0.12850(18) 0.85245(10) 0.0204(5) Uani 1 1 d . . . . .
S16 S 0.4031(2) 0.18368(18) 0.66394(11) 0.0211(5) Uani 1 1 d . . . . .
S17 S 0.6920(2) 0.14221(17) 0.72622(10) 0.0181(5) Uani 1 1 d . . . . .
S18 S 0.4921(2) 0.1768(2) 0.55053(11) 0.0251(6) Uani 1 1 d . . . . .
S19 S 0.7435(2) 0.14362(18) 0.60490(11) 0.0212(5) Uani 1 1 d . . . . .
S20 S 0.6802(3) 0.1597(2) 0.47699(12) 0.0331(7) Uani 1 1 d . . . . .
N1 N 0.4917(7) -0.0813(6) 0.6795(4) 0.0231(19) Uani 1 1 d . . . . .
N2 N 0.3191(7) -0.1154(5) 0.7495(3) 0.0163(17) Uani 1 1 d . . . . .
C1 C -0.1106(9) 0.1325(7) 0.9672(4) 0.0229(19) Uani 1 1 d . U . . .
C2 C -0.0403(8) 0.1776(6) 0.8718(4) 0.0147(17) Uani 1 1 d . U . . .
C3 C -0.0491(8) 0.0842(6) 0.8705(4) 0.0153(17) Uani 1 1 d . U . . .
C4 C 0.0636(8) 0.1711(6) 0.6249(4) 0.0159(18) Uani 1 1 d . U . . .
C5 C 0.0544(8) 0.0773(7) 0.6242(4) 0.0186(18) Uani 1 1 d . U . . .
C6 C 0.1327(9) 0.1184(7) 0.5302(4) 0.026(2) Uani 1 1 d . U . . .
C7 C 0.3606(9) 0.1161(7) 0.9697(4) 0.019(2) Uani 1 1 d . . . . .
C8 C 0.3687(8) 0.1360(6) 0.8612(4) 0.0143(19) Uani 1 1 d . . . . .
C9 C 0.4866(8) 0.1280(6) 0.8883(4) 0.0135(19) Uani 1 1 d . . . . .
C10 C 0.5227(9) 0.1692(6) 0.6260(4) 0.018(2) Uani 1 1 d . . . . .
C11 C 0.6398(9) 0.1539(6) 0.6512(4) 0.018(2) Uani 1 1 d . . . . .
C12 C 0.6397(9) 0.1593(7) 0.5412(4) 0.023(2) Uani 1 1 d . . . . .
C13 C 0.2316(9) -0.1225(6) 0.7821(4) 0.021(2) Uani 1 1 d . . . . .
H13 H 0.1497 -0.1337 0.7635 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2585(9) -0.1140(7) 0.8405(5) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.1961 -0.1195 0.8627 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3762(10) -0.0972(7) 0.8675(5) 0.026(2) Uani 1 1 d . . . . .
H15 H 0.3960 -0.0893 0.9083 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4662(9) -0.0917(6) 0.8343(4) 0.020(2) Uani 1 1 d . . . . .
H16 H 0.5487 -0.0824 0.8527 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4365(9) -0.1000(6) 0.7745(4) 0.020(2) Uani 1 1 d . . . . .
C18 C 0.5288(9) -0.0969(7) 0.7376(4) 0.019(2) Uani 1 1 d . . . . .
C19 C 0.6510(9) -0.1121(6) 0.7584(5) 0.021(2) Uani 1 1 d . . . . .
H19 H 0.6799 -0.1231 0.7986 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7317(9) -0.1111(6) 0.7199(5) 0.020(2) Uani 1 1 d . . . . .
H20 H 0.8159 -0.1222 0.7341 0.024 Uiso 1 1 calc R U . . .
C21 C 0.6909(11) -0.0944(8) 0.6618(5) 0.033(3) Uani 1 1 d . . . . .
H21 H 0.7468 -0.0929 0.6360 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5691(10) -0.0799(7) 0.6413(4) 0.028(3) Uani 1 1 d . . . . .
H22 H 0.5393 -0.0692 0.6011 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3614(9) -0.0611(7) 0.6577(4) 0.023(2) Uani 1 1 d . . . . .
H23A H 0.3418 -0.0683 0.6150 0.027 Uiso 1 1 calc R U . . .
H23B H 0.3424 0.0040 0.6674 0.027 Uiso 1 1 calc R U . . .
C24 C 0.2872(9) -0.1293(7) 0.6861(4) 0.023(2) Uani 1 1 d . . . . .
H24A H 0.1991 -0.1179 0.6722 0.027 Uiso 1 1 calc R U . . .
H24B H 0.3057 -0.1943 0.6761 0.027 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 S5 2.319(2) . ?
Au1 S4 2.321(2) . ?
Au1 S7 2.322(2) . ?
Au1 S6 2.329(2) . ?
Au2A S14 2.316(2) . ?
Au2A S15 2.326(3) . ?
Au2A S17 2.326(2) . ?
Au2A S16 2.335(3) . ?
Au2B S14 2.359(7) . ?
Au2B S17 2.361(6) . ?
Au2B S16 2.371(7) . ?
Au2B S15 2.457(8) . ?
S1 C1 1.669(9) . ?
S2 C1 1.730(10) . ?
S2 C2 1.748(8) . ?
S3 C1 1.716(10) . ?
S3 C3 1.753(8) . ?
S4 C2 1.750(9) . ?
S5 C3 1.742(9) . ?
S6 C4 1.750(9) . ?
S7 C5 1.762(9) . ?
S8 C6 1.730(11) . ?
S8 C4 1.744(9) . ?
S9 C6 1.730(10) . ?
S9 C5 1.737(9) . ?
S10 C6 1.660(10) . ?
S11 C7 1.658(9) . ?
S12 C7 1.719(10) . ?
S12 C8 1.736(9) . ?
S13 C7 1.720(9) . ?
S13 C9 1.738(9) . ?
S14 C8 1.756(9) . ?
S15 C9 1.755(9) . ?
S16 C10 1.756(9) . ?
S17 C11 1.755(10) . ?
S18 C12 1.724(10) . ?
S18 C10 1.744(10) . ?
S19 C12 1.724(11) . ?
S19 C11 1.741(9) . ?
S20 C12 1.656(9) . ?
N1 C22 1.362(11) . ?
N1 C18 1.365(12) . ?
N1 C23 1.479(12) . ?
N2 C17 1.351(12) . ?
N2 C13 1.356(12) . ?
N2 C24 1.478(12) . ?
C2 C3 1.339(13) . ?
C4 C5 1.345(13) . ?
C8 C9 1.354(12) . ?
C10 C11 1.347(13) . ?
C13 C14 1.353(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.471(12) . ?
C18 C19 1.379(13) . ?
C19 C20 1.394(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(15) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.516(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
S5 Au1 S4 91.06(9) . . ?
S5 Au1 S7 88.32(9) . . ?
S4 Au1 S7 179.35(8) . . ?
S5 Au1 S6 179.40(8) . . ?
S4 Au1 S6 89.54(9) . . ?
S7 Au1 S6 91.09(8) . . ?
S14 Au2A S15 91.87(9) . . ?
S14 Au2A S17 174.46(11) . . ?
S15 Au2A S17 89.33(9) . . ?
S14 Au2A S16 87.77(9) . . ?
S15 Au2A S16 175.83(10) . . ?
S17 Au2A S16 91.42(9) . . ?
S14 Au2B S17 158.4(6) . . ?
S14 Au2B S16 85.9(2) . . ?
S17 Au2B S16 89.6(2) . . ?
S14 Au2B S15 87.6(3) . . ?
S17 Au2B S15 85.4(3) . . ?
S16 Au2B S15 149.4(6) . . ?
C1 S2 C2 96.5(5) . . ?
C1 S3 C3 96.6(5) . . ?
C2 S4 Au1 99.5(3) . . ?
C3 S5 Au1 99.6(3) . . ?
C4 S6 Au1 99.6(3) . . ?
C5 S7 Au1 99.8(3) . . ?
C6 S8 C4 97.0(5) . . ?
C6 S9 C5 96.8(5) . . ?
C7 S12 C8 96.7(5) . . ?
C7 S13 C9 97.0(4) . . ?
C8 S14 Au2A 99.6(3) . . ?
C8 S14 Au2B 102.1(3) . . ?
C9 S15 Au2A 99.6(3) . . ?
C9 S15 Au2B 99.7(3) . . ?
C10 S16 Au2A 99.3(3) . . ?
C10 S16 Au2B 96.8(4) . . ?
C11 S17 Au2A 99.7(3) . . ?
C11 S17 Au2B 97.4(4) . . ?
C12 S18 C10 96.5(5) . . ?
C12 S19 C11 96.4(5) . . ?
C22 N1 C18 123.5(9) . . ?
C22 N1 C23 118.5(9) . . ?
C18 N1 C23 118.0(8) . . ?
C17 N2 C13 120.9(8) . . ?
C17 N2 C24 119.2(8) . . ?
C13 N2 C24 119.8(8) . . ?
S1 C1 S3 123.2(6) . . ?
S1 C1 S2 122.6(6) . . ?
S3 C1 S2 114.1(5) . . ?
C3 C2 S2 116.3(6) . . ?
C3 C2 S4 123.9(6) . . ?
S2 C2 S4 119.7(5) . . ?
C2 C3 S5 124.8(6) . . ?
C2 C3 S3 116.4(7) . . ?
S5 C3 S3 118.8(5) . . ?
C5 C4 S8 115.9(6) . . ?
C5 C4 S6 124.8(7) . . ?
S8 C4 S6 119.3(5) . . ?
C4 C5 S9 116.9(7) . . ?
C4 C5 S7 123.6(7) . . ?
S9 C5 S7 119.5(6) . . ?
S10 C6 S8 123.4(6) . . ?
S10 C6 S9 123.2(7) . . ?
S8 C6 S9 113.3(5) . . ?
S11 C7 S12 122.0(6) . . ?
S11 C7 S13 123.9(6) . . ?
S12 C7 S13 114.0(5) . . ?
C9 C8 S12 116.5(7) . . ?
C9 C8 S14 124.4(7) . . ?
S12 C8 S14 119.0(5) . . ?
C8 C9 S13 115.8(7) . . ?
C8 C9 S15 124.2(7) . . ?
S13 C9 S15 119.9(5) . . ?
C11 C10 S18 116.2(7) . . ?
C11 C10 S16 124.6(7) . . ?
S18 C10 S16 119.2(6) . . ?
C10 C11 S19 116.6(7) . . ?
C10 C11 S17 124.4(7) . . ?
S19 C11 S17 119.0(6) . . ?
S20 C12 S18 123.4(7) . . ?
S20 C12 S19 122.3(6) . . ?
S18 C12 S19 114.3(5) . . ?
C14 C13 N2 121.4(9) . . ?
C14 C13 H13 119.3 . . ?
N2 C13 H13 119.3 . . ?
C13 C14 C15 119.5(10) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 119.1(10) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 120.3(10) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N2 C17 C16 118.7(9) . . ?
N2 C17 C18 118.8(9) . . ?
C16 C17 C18 122.4(10) . . ?
N1 C18 C19 118.1(8) . . ?
N1 C18 C17 118.8(9) . . ?
C19 C18 C17 123.1(9) . . ?
C18 C19 C20 119.3(10) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 120.8(10) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 119.6(10) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N1 C22 C21 118.6(10) . . ?
N1 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
N1 C23 C24 108.0(8) . . ?
N1 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
N1 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
N2 C24 C23 108.1(8) . . ?
N2 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
N2 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?

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
C3 S3 C1 S1 -179.2(7) . . . . ?
C3 S3 C1 S2 -3.6(7) . . . . ?
C2 S2 C1 S1 179.2(7) . . . . ?
C2 S2 C1 S3 3.6(7) . . . . ?
C1 S2 C2 C3 -2.1(8) . . . . ?
C1 S2 C2 S4 -179.8(6) . . . . ?
Au1 S4 C2 C3 9.2(9) . . . . ?
Au1 S4 C2 S2 -173.2(5) . . . . ?
S2 C2 C3 S5 179.4(5) . . . . ?
S4 C2 C3 S5 -3.0(13) . . . . ?
S2 C2 C3 S3 -0.2(10) . . . . ?
S4 C2 C3 S3 177.5(5) . . . . ?
Au1 S5 C3 C2 -5.3(9) . . . . ?
Au1 S5 C3 S3 174.3(5) . . . . ?
C1 S3 C3 C2 2.3(8) . . . . ?
C1 S3 C3 S5 -177.2(6) . . . . ?
C6 S8 C4 C5 -2.3(9) . . . . ?
C6 S8 C4 S6 175.4(6) . . . . ?
Au1 S6 C4 C5 5.6(9) . . . . ?
Au1 S6 C4 S8 -171.9(5) . . . . ?
S8 C4 C5 S9 0.0(11) . . . . ?
S6 C4 C5 S9 -177.6(5) . . . . ?
S8 C4 C5 S7 179.7(5) . . . . ?
S6 C4 C5 S7 2.2(13) . . . . ?
C6 S9 C5 C4 2.3(9) . . . . ?
C6 S9 C5 S7 -177.5(6) . . . . ?
Au1 S7 C5 C4 -8.5(9) . . . . ?
Au1 S7 C5 S9 171.3(5) . . . . ?
C4 S8 C6 S10 -179.6(7) . . . . ?
C4 S8 C6 S9 3.8(7) . . . . ?
C5 S9 C6 S10 179.5(7) . . . . ?
C5 S9 C6 S8 -3.8(7) . . . . ?
C8 S12 C7 S11 178.8(6) . . . . ?
C8 S12 C7 S13 -0.1(6) . . . . ?
C9 S13 C7 S11 -179.1(6) . . . . ?
C9 S13 C7 S12 -0.3(6) . . . . ?
C7 S12 C8 C9 0.5(8) . . . . ?
C7 S12 C8 S14 176.2(6) . . . . ?
Au2A S14 C8 C9 -5.2(8) . . . . ?
Au2B S14 C8 C9 8.4(9) . . . . ?
Au2A S14 C8 S12 179.5(4) . . . . ?
Au2B S14 C8 S12 -166.9(5) . . . . ?
S12 C8 C9 S13 -0.8(10) . . . . ?
S14 C8 C9 S13 -176.2(5) . . . . ?
S12 C8 C9 S15 177.9(5) . . . . ?
S14 C8 C9 S15 2.6(12) . . . . ?
C7 S13 C9 C8 0.7(8) . . . . ?
C7 S13 C9 S15 -178.2(6) . . . . ?
Au2A S15 C9 C8 1.8(8) . . . . ?
Au2B S15 C9 C8 -11.4(9) . . . . ?
Au2A S15 C9 S13 -179.5(5) . . . . ?
Au2B S15 C9 S13 167.4(5) . . . . ?
C12 S18 C10 C11 0.2(8) . . . . ?
C12 S18 C10 S16 179.0(6) . . . . ?
Au2A S16 C10 C11 -6.5(9) . . . . ?
Au2B S16 C10 C11 -19.9(9) . . . . ?
Au2A S16 C10 S18 174.7(5) . . . . ?
Au2B S16 C10 S18 161.3(6) . . . . ?
S18 C10 C11 S19 -0.1(11) . . . . ?
S16 C10 C11 S19 -179.0(5) . . . . ?
S18 C10 C11 S17 -179.1(5) . . . . ?
S16 C10 C11 S17 2.1(13) . . . . ?
C12 S19 C11 C10 0.0(9) . . . . ?
C12 S19 C11 S17 179.1(6) . . . . ?
Au2A S17 C11 C10 3.8(9) . . . . ?
Au2B S17 C11 C10 17.3(9) . . . . ?
Au2A S17 C11 S19 -175.2(5) . . . . ?
Au2B S17 C11 S19 -161.7(6) . . . . ?
C10 S18 C12 S20 -178.8(7) . . . . ?
C10 S18 C12 S19 -0.1(6) . . . . ?
C11 S19 C12 S20 178.7(7) . . . . ?
C11 S19 C12 S18 0.1(7) . . . . ?
C17 N2 C13 C14 0.3(14) . . . . ?
C24 N2 C13 C14 177.3(9) . . . . ?
N2 C13 C14 C15 0.4(15) . . . . ?
C13 C14 C15 C16 -1.7(15) . . . . ?
C14 C15 C16 C17 2.3(14) . . . . ?
C13 N2 C17 C16 0.2(13) . . . . ?
C24 N2 C17 C16 -176.8(8) . . . . ?
C13 N2 C17 C18 177.4(8) . . . . ?
C24 N2 C17 C18 0.4(13) . . . . ?
C15 C16 C17 N2 -1.5(14) . . . . ?
C15 C16 C17 C18 -178.6(9) . . . . ?
C22 N1 C18 C19 0.0(15) . . . . ?
C23 N1 C18 C19 -177.5(8) . . . . ?
C22 N1 C18 C17 -177.9(9) . . . . ?
C23 N1 C18 C17 4.6(13) . . . . ?
N2 C17 C18 N1 19.6(13) . . . . ?
C16 C17 C18 N1 -163.3(9) . . . . ?
N2 C17 C18 C19 -158.2(9) . . . . ?
C16 C17 C18 C19 18.9(14) . . . . ?
N1 C18 C19 C20 -0.1(14) . . . . ?
C17 C18 C19 C20 177.7(9) . . . . ?
C18 C19 C20 C21 0.6(15) . . . . ?
C19 C20 C21 C22 -1.0(16) . . . . ?
C18 N1 C22 C21 -0.4(15) . . . . ?
C23 N1 C22 C21 177.0(9) . . . . ?
C20 C21 C22 N1 0.9(16) . . . . ?
C22 N1 C23 C24 138.2(9) . . . . ?
C18 N1 C23 C24 -44.2(11) . . . . ?
C17 N2 C24 C23 -40.1(11) . . . . ?
C13 N2 C24 C23 142.8(9) . . . . ?
N1 C23 C24 N2 60.1(10) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_260K_dark
_database_code_depnum_ccdc_archive 'CCDC 1584709'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito' 'Ehime University'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2470(3)
_cell_length_b                   14.3967(3)
_cell_length_c                   23.5319(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.323(2)
_cell_angle_gamma                90.0000
_cell_volume                     3748.60(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26830
_cell_measurement_theta_min      1.64
_cell_measurement_theta_max      31.41
_cell_measurement_temperature    260
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    8.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_T_max  0.835

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      260
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            62152
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.666
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9029
_reflns_number_gt                7506
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0801
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9029
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0327P)²+6.4160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.14
_refine_diff_density_min         -1.28
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.50595(9) 0.64712(8) 0.25778(4) 0.0254(3) Uani 0.898(13) 1 d . U P A 1
Au3 Au 0.5002(10) 0.621(3) 0.2513(7) 0.056(3) Uani 0.102(13) 1 d . U P A 2
Au1 Au 0.00766(2) 0.62761(2) 0.24744(2) 0.02637(7) Uani 1 1 d . . . . .
S1 S -0.1521(2) 0.63445(17) 0.53074(8) 0.0755(7) Uani 1 1 d . . . . .
S2 S -0.09251(14) 0.53215(12) 0.42994(7) 0.0462(4) Uani 1 1 d . . . . .
S3 S -0.07345(15) 0.73197(12) 0.43220(6) 0.0466(4) Uani 1 1 d . . . . .
S4 S -0.02401(14) 0.51397(10) 0.31294(6) 0.0392(3) Uani 1 1 d . . . . .
S5 S 0.00470(13) 0.74289(10) 0.31620(6) 0.0344(3) Uani 1 1 d . . . . .
S6 S 0.01145(14) 0.51136(10) 0.17955(6) 0.0375(3) Uani 1 1 d . . . . .
S7 S 0.03919(14) 0.74076(10) 0.18110(6) 0.0390(3) Uani 1 1 d . . . . .
S8 S 0.09285(14) 0.51963(12) 0.06448(6) 0.0464(4) Uani 1 1 d . . . . .
S9 S 0.11298(15) 0.71927(13) 0.06527(6) 0.0492(4) Uani 1 1 d . . . . .
S10 S 0.1818(2) 0.61333(18) -0.03258(9) 0.0806(7) Uani 1 1 d . . . . .
S11 S 0.31474(16) 0.60953(14) 0.53303(8) 0.0547(5) Uani 1 1 d . . . . .
S12 S 0.50964(13) 0.61589(12) 0.46268(7) 0.0454(4) Uani 1 1 d . . . . .
S13 S 0.26074(13) 0.62993(11) 0.40618(7) 0.0409(4) Uani 1 1 d . . . . .
S14 S 0.60813(12) 0.62722(11) 0.35167(6) 0.0403(4) Uani 1 1 d . . . . .
S15 S 0.32051(12) 0.64139(11) 0.28703(6) 0.0392(3) Uani 1 1 d . . . . .
S16 S 0.68962(12) 0.64019(11) 0.22580(6) 0.0385(3) Uani 1 1 d . . . . .
S17 S 0.40297(13) 0.67680(11) 0.16453(6) 0.0407(4) Uani 1 1 d . . . . .
S18 S 0.74262(14) 0.64144(12) 0.10522(7) 0.0475(4) Uani 1 1 d . . . . .
S19 S 0.49346(15) 0.67032(14) 0.05141(7) 0.0538(4) Uani 1 1 d . . . . .
S20 S 0.6822(2) 0.65455(18) -0.02188(9) 0.0803(7) Uani 1 1 d . . . . .
N1 N 0.4931(4) 0.4125(4) 0.1810(2) 0.0456(13) Uani 1 1 d . . . . .
N2 N 0.3191(4) 0.3820(3) 0.2510(2) 0.0363(11) Uani 1 1 d . . . . .
C1 C -0.1092(6) 0.6333(5) 0.4673(3) 0.0495(17) Uani 1 1 d . . . . .
C2 C -0.0507(5) 0.5844(4) 0.3695(2) 0.0338(12) Uani 1 1 d . . . . .
C3 C -0.0418(4) 0.6772(4) 0.3707(2) 0.0301(12) Uani 1 1 d . . . . .
C4 C 0.0564(5) 0.5764(4) 0.1245(2) 0.0335(12) Uani 1 1 d . . . . .
C5 C 0.0663(5) 0.6689(4) 0.1246(2) 0.0337(12) Uani 1 1 d . . . . .
C6 C 0.1343(6) 0.6170(5) 0.0298(3) 0.0505(18) Uani 1 1 d . . . . .
C7 C 0.3599(5) 0.6178(4) 0.4703(3) 0.0388(14) Uani 1 1 d . . . . .
C8 C 0.4845(5) 0.6270(4) 0.3878(2) 0.0318(12) Uani 1 1 d . . . . .
C9 C 0.3686(5) 0.6342(4) 0.3616(2) 0.0335(12) Uani 1 1 d . . . . .
C10 C 0.6375(5) 0.6508(4) 0.1518(2) 0.0348(13) Uani 1 1 d . . . . .
C11 C 0.5232(5) 0.6639(4) 0.1272(2) 0.0367(13) Uani 1 1 d . . . . .
C12 C 0.6410(6) 0.6549(5) 0.0417(3) 0.0502(16) Uani 1 1 d . . . . .
C13 C 0.2327(6) 0.3775(4) 0.2828(3) 0.0454(16) Uani 1 1 d . . . . .
H13 H 0.153032 0.368347 0.264685 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2582(6) 0.3859(4) 0.3413(3) 0.0483(16) Uani 1 1 d . . . . .
H14 H 0.197061 0.383190 0.363142 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3765(6) 0.3986(4) 0.3673(3) 0.0484(16) Uani 1 1 d . . . . .
H15 H 0.396036 0.403272 0.407318 0.058 Uiso 1 1 calc R U . . .
C16 C 0.4664(5) 0.4044(4) 0.3347(2) 0.0421(14) Uani 1 1 d . . . . .
H16 H 0.546316 0.413587 0.352481 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4365(5) 0.3963(4) 0.2754(2) 0.0335(12) Uani 1 1 d . . . . .
C18 C 0.5298(5) 0.3987(4) 0.2389(2) 0.0383(13) Uani 1 1 d . . . . .
C19 C 0.6499(5) 0.3850(4) 0.2587(3) 0.0429(15) Uani 1 1 d . . . . .
H19 H 0.676993 0.374397 0.297849 0.051 Uiso 1 1 calc R U . . .
C20 C 0.7320(6) 0.3865(4) 0.2215(3) 0.0516(17) Uani 1 1 d . . . . .
H20 H 0.814054 0.379097 0.235818 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6922(7) 0.3988(5) 0.1635(3) 0.065(2) Uani 1 1 d . . . . .
H21 H 0.746213 0.397414 0.137834 0.078 Uiso 1 1 calc R U . . .
C22 C 0.5721(6) 0.4132(5) 0.1441(3) 0.0575(19) Uani 1 1 d . . . . .
H22 H 0.544173 0.423508 0.104991 0.069 Uiso 1 1 calc R U . . .
C23 C 0.3633(6) 0.4320(5) 0.1595(3) 0.0507(16) Uani 1 1 d . . . . .
H23A H 0.345282 0.495852 0.167926 0.061 Uiso 1 1 calc R U . . .
H23B H 0.344908 0.423318 0.117976 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2886(6) 0.3685(4) 0.1877(3) 0.0442(15) Uani 1 1 d . . . . .
H24A H 0.304079 0.304644 0.178111 0.053 Uiso 1 1 calc R U . . .
H24B H 0.203591 0.381496 0.174290 0.053 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2 S15 2.3120(17) . ?
Au2 S14 2.3184(17) . ?
Au2 S16 2.3239(17) . ?
Au2 S17 2.3298(17) . ?
Au3 S17 2.282(9) . ?
Au3 S16 2.331(10) . ?
Au3 S15 2.342(12) . ?
Au3 S14 2.456(17) . ?
Au1 S4 2.3187(14) . ?
Au1 S6 2.3194(14) . ?
Au1 S5 2.3223(13) . ?
Au1 S7 2.3268(14) . ?
S1 C1 1.649(6) . ?
S2 C1 1.729(7) . ?
S2 C2 1.747(5) . ?
S3 C1 1.726(7) . ?
S3 C3 1.740(5) . ?
S4 C2 1.741(6) . ?
S5 C3 1.747(5) . ?
S6 C4 1.746(5) . ?
S7 C5 1.754(6) . ?
S8 C6 1.728(7) . ?
S8 C4 1.742(5) . ?
S9 C6 1.730(7) . ?
S9 C5 1.736(5) . ?
S10 C6 1.650(6) . ?
S11 C7 1.649(6) . ?
S12 C7 1.726(6) . ?
S12 C8 1.742(5) . ?
S13 C7 1.716(6) . ?
S13 C9 1.741(6) . ?
S14 C8 1.755(5) . ?
S15 C9 1.745(6) . ?
S16 C10 1.742(5) . ?
S17 C11 1.749(6) . ?
S18 C12 1.722(7) . ?
S18 C10 1.755(5) . ?
S19 C12 1.730(7) . ?
S19 C11 1.758(6) . ?
S20 C12 1.643(6) . ?
N1 C22 1.348(7) . ?
N1 C18 1.366(7) . ?
N1 C23 1.483(8) . ?
N2 C13 1.331(8) . ?
N2 C17 1.358(7) . ?
N2 C24 1.478(7) . ?
C2 C3 1.340(8) . ?
C4 C5 1.336(8) . ?
C8 C9 1.342(7) . ?
C10 C11 1.325(7) . ?
C13 C14 1.360(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.470(8) . ?
C18 C19 1.362(8) . ?
C19 C20 1.382(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.363(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.477(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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
S15 Au2 S14 91.80(6) . . ?
S15 Au2 S16 175.24(9) . . ?
S14 Au2 S16 89.18(6) . . ?
S15 Au2 S17 87.95(6) . . ?
S14 Au2 S17 176.51(8) . . ?
S16 Au2 S17 91.35(6) . . ?
S17 Au3 S16 92.4(4) . . ?
S17 Au3 S15 88.4(4) . . ?
S16 Au3 S15 165(2) . . ?
S17 Au3 S14 157(2) . . ?
S16 Au3 S14 85.8(5) . . ?
S15 Au3 S14 87.7(6) . . ?
S4 Au1 S6 88.43(5) . . ?
S4 Au1 S5 91.03(5) . . ?
S6 Au1 S5 179.38(5) . . ?
S4 Au1 S7 179.53(5) . . ?
S6 Au1 S7 91.10(5) . . ?
S5 Au1 S7 89.43(5) . . ?
C1 S2 C2 97.0(3) . . ?
C1 S3 C3 97.2(3) . . ?
C2 S4 Au1 99.51(19) . . ?
C3 S5 Au1 99.67(19) . . ?
C4 S6 Au1 99.67(19) . . ?
C5 S7 Au1 99.42(19) . . ?
C6 S8 C4 97.2(3) . . ?
C6 S9 C5 96.9(3) . . ?
C7 S12 C8 96.8(3) . . ?
C7 S13 C9 96.9(3) . . ?
C8 S14 Au2 99.26(19) . . ?
C8 S14 Au3 99.6(3) . . ?
C9 S15 Au2 99.67(19) . . ?
C9 S15 Au3 102.8(4) . . ?
C10 S16 Au2 99.26(19) . . ?
C10 S16 Au3 96.2(4) . . ?
C11 S17 Au3 97.0(4) . . ?
C11 S17 Au2 98.9(2) . . ?
C12 S18 C10 96.7(3) . . ?
C12 S19 C11 96.6(3) . . ?
C22 N1 C18 121.8(6) . . ?
C22 N1 C23 120.1(5) . . ?
C18 N1 C23 118.1(5) . . ?
C13 N2 C17 121.5(5) . . ?
C13 N2 C24 120.0(5) . . ?
C17 N2 C24 118.6(5) . . ?
S1 C1 S3 123.8(4) . . ?
S1 C1 S2 123.0(4) . . ?
S3 C1 S2 113.2(3) . . ?
C3 C2 S4 125.1(4) . . ?
C3 C2 S2 116.2(4) . . ?
S4 C2 S2 118.7(3) . . ?
C2 C3 S3 116.4(4) . . ?
C2 C3 S5 123.7(4) . . ?
S3 C3 S5 119.9(3) . . ?
C5 C4 S8 115.9(4) . . ?
C5 C4 S6 124.6(4) . . ?
S8 C4 S6 119.4(3) . . ?
C4 C5 S9 116.9(4) . . ?
C4 C5 S7 124.3(4) . . ?
S9 C5 S7 118.8(3) . . ?
S10 C6 S8 123.5(4) . . ?
S10 C6 S9 123.5(4) . . ?
S8 C6 S9 112.9(3) . . ?
S11 C7 S13 122.6(4) . . ?
S11 C7 S12 123.7(4) . . ?
S13 C7 S12 113.8(3) . . ?
C9 C8 S12 116.1(4) . . ?
C9 C8 S14 124.5(4) . . ?
S12 C8 S14 119.4(3) . . ?
C8 C9 S13 116.4(4) . . ?
C8 C9 S15 124.5(4) . . ?
S13 C9 S15 119.0(3) . . ?
C11 C10 S16 125.1(4) . . ?
C11 C10 S18 116.6(4) . . ?
S16 C10 S18 118.3(3) . . ?
C10 C11 S17 125.0(4) . . ?
C10 C11 S19 116.3(4) . . ?
S17 C11 S19 118.7(3) . . ?
S20 C12 S18 122.6(4) . . ?
S20 C12 S19 123.6(4) . . ?
S18 C12 S19 113.8(4) . . ?
N2 C13 C14 121.5(6) . . ?
N2 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 118.3(6) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 119.2(6) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N2 C17 C16 118.8(5) . . ?
N2 C17 C18 119.9(5) . . ?
C16 C17 C18 121.2(6) . . ?
C19 C18 N1 117.8(6) . . ?
C19 C18 C17 124.4(6) . . ?
N1 C18 C17 117.8(5) . . ?
C18 C19 C20 121.0(7) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 119.8(7) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 118.7(6) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N1 C22 C21 120.8(6) . . ?
N1 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 N1 109.5(5) . . ?
C24 C23 H23A 109.8 . . ?
N1 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
N1 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 N2 108.9(5) . . ?
C23 C24 H24A 109.9 . . ?
N2 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
N2 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?

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
C3 S3 C1 S1 -178.9(4) . . . . ?
C3 S3 C1 S2 2.5(4) . . . . ?
C2 S2 C1 S1 178.8(4) . . . . ?
C2 S2 C1 S3 -2.5(4) . . . . ?
Au1 S4 C2 C3 -4.9(5) . . . . ?
Au1 S4 C2 S2 175.0(3) . . . . ?
C1 S2 C2 C3 1.5(5) . . . . ?
C1 S2 C2 S4 -178.4(3) . . . . ?
S4 C2 C3 S3 179.9(3) . . . . ?
S2 C2 C3 S3 0.0(6) . . . . ?
S4 C2 C3 S5 -2.9(7) . . . . ?
S2 C2 C3 S5 177.2(3) . . . . ?
C1 S3 C3 C2 -1.5(5) . . . . ?
C1 S3 C3 S5 -178.9(3) . . . . ?
Au1 S5 C3 C2 8.7(5) . . . . ?
Au1 S5 C3 S3 -174.1(3) . . . . ?
C6 S8 C4 C5 2.1(5) . . . . ?
C6 S8 C4 S6 -177.5(4) . . . . ?
Au1 S6 C4 C5 -7.6(5) . . . . ?
Au1 S6 C4 S8 171.9(3) . . . . ?
S8 C4 C5 S9 0.4(6) . . . . ?
S6 C4 C5 S9 179.9(3) . . . . ?
S8 C4 C5 S7 -178.0(3) . . . . ?
S6 C4 C5 S7 1.5(7) . . . . ?
C6 S9 C5 C4 -2.6(5) . . . . ?
C6 S9 C5 S7 175.8(3) . . . . ?
Au1 S7 C5 C4 5.5(5) . . . . ?
Au1 S7 C5 S9 -172.8(3) . . . . ?
C4 S8 C6 S10 179.6(4) . . . . ?
C4 S8 C6 S9 -3.7(4) . . . . ?
C5 S9 C6 S10 -179.5(4) . . . . ?
C5 S9 C6 S8 3.9(4) . . . . ?
C9 S13 C7 S11 179.9(4) . . . . ?
C9 S13 C7 S12 0.3(4) . . . . ?
C8 S12 C7 S11 179.8(4) . . . . ?
C8 S12 C7 S13 -0.6(4) . . . . ?
C7 S12 C8 C9 0.8(5) . . . . ?
C7 S12 C8 S14 -178.7(3) . . . . ?
Au2 S14 C8 C9 1.7(5) . . . . ?
Au3 S14 C8 C9 -7.5(11) . . . . ?
Au2 S14 C8 S12 -178.8(3) . . . . ?
Au3 S14 C8 S12 171.9(10) . . . . ?
S12 C8 C9 S13 -0.8(6) . . . . ?
S14 C8 C9 S13 178.7(3) . . . . ?
S12 C8 C9 S15 -177.4(3) . . . . ?
S14 C8 C9 S15 2.1(7) . . . . ?
C7 S13 C9 C8 0.3(5) . . . . ?
C7 S13 C9 S15 177.2(3) . . . . ?
Au2 S15 C9 C8 -4.5(5) . . . . ?
Au3 S15 C9 C8 5.1(11) . . . . ?
Au2 S15 C9 S13 178.9(3) . . . . ?
Au3 S15 C9 S13 -171.5(10) . . . . ?
Au2 S16 C10 C11 3.2(6) . . . . ?
Au3 S16 C10 C11 12.8(11) . . . . ?
Au2 S16 C10 S18 -175.6(3) . . . . ?
Au3 S16 C10 S18 -166.0(10) . . . . ?
C12 S18 C10 C11 0.1(5) . . . . ?
C12 S18 C10 S16 179.0(4) . . . . ?
S16 C10 C11 S17 2.1(8) . . . . ?
S18 C10 C11 S17 -179.1(3) . . . . ?
S16 C10 C11 S19 -178.9(3) . . . . ?
S18 C10 C11 S19 -0.1(7) . . . . ?
Au3 S17 C11 C10 -15.9(12) . . . . ?
Au2 S17 C11 C10 -6.0(6) . . . . ?
Au3 S17 C11 S19 165.2(11) . . . . ?
Au2 S17 C11 S19 175.1(3) . . . . ?
C12 S19 C11 C10 0.1(5) . . . . ?
C12 S19 C11 S17 179.2(4) . . . . ?
C10 S18 C12 S20 179.2(4) . . . . ?
C10 S18 C12 S19 0.0(4) . . . . ?
C11 S19 C12 S20 -179.2(5) . . . . ?
C11 S19 C12 S18 0.0(4) . . . . ?
C17 N2 C13 C14 -0.8(9) . . . . ?
C24 N2 C13 C14 177.4(6) . . . . ?
N2 C13 C14 C15 -0.5(9) . . . . ?
C13 C14 C15 C16 1.3(10) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
C13 N2 C17 C16 1.4(8) . . . . ?
C24 N2 C17 C16 -176.8(5) . . . . ?
C13 N2 C17 C18 178.6(5) . . . . ?
C24 N2 C17 C18 0.4(7) . . . . ?
C15 C16 C17 N2 -0.7(8) . . . . ?
C15 C16 C17 C18 -177.8(5) . . . . ?
C22 N1 C18 C19 -0.3(9) . . . . ?
C23 N1 C18 C19 -177.2(5) . . . . ?
C22 N1 C18 C17 -178.1(6) . . . . ?
C23 N1 C18 C17 5.0(8) . . . . ?
N2 C17 C18 C19 -159.6(6) . . . . ?
C16 C17 C18 C19 17.6(9) . . . . ?
N2 C17 C18 N1 18.1(8) . . . . ?
C16 C17 C18 N1 -164.8(6) . . . . ?
N1 C18 C19 C20 1.0(9) . . . . ?
C17 C18 C19 C20 178.7(5) . . . . ?
C18 C19 C20 C21 -2.2(10) . . . . ?
C19 C20 C21 C22 2.6(11) . . . . ?
C18 N1 C22 C21 0.8(11) . . . . ?
C23 N1 C22 C21 177.6(6) . . . . ?
C20 C21 C22 N1 -1.9(11) . . . . ?
C22 N1 C23 C24 139.4(6) . . . . ?
C18 N1 C23 C24 -43.7(7) . . . . ?
N1 C23 C24 N2 58.7(6) . . . . ?
C13 N2 C24 C23 142.8(6) . . . . ?
C17 N2 C24 C23 -38.9(7) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_275k_dark
_database_code_depnum_ccdc_archive 'CCDC 1584708'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito' 'Ehime University'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.255(3)
_cell_length_b                   14.422(4)
_cell_length_c                   23.544(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.265(4)
_cell_angle_gamma                90.0000
_cell_volume                     3760.7(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8832
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      31.23
_cell_measurement_temperature    275
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    8.958
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_T_max  0.764

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      275
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            30369
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9046
_reflns_number_gt                6896
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1417
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9046
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.24
_refine_diff_density_min         -2.03
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2A Au -0.00568(10) 0.1479(2) 0.74213(6) 0.0290(3) Uani 0.863(11) 1 d . U P A
1
Au2B Au -0.0027(6) 0.1196(10) 0.7470(3) 0.0263(9) Uani 0.137(11) 1 d . U P A 2
Au1 Au 0.49250(3) 0.12755(3) 0.75249(2) 0.02909(13) Uani 1 1 d . . . . .
S1 S 0.6517(4) 0.1347(3) 0.46951(15) 0.0814(13) Uani 1 1 d . . . . .
S2 S 0.5921(2) 0.0322(2) 0.57004(12) 0.0519(8) Uani 1 1 d . . . . .
S3 S 0.5737(3) 0.2312(2) 0.56782(11) 0.0506(7) Uani 1 1 d . . . . .
S4 S 0.5233(2) 0.01421(18) 0.68690(11) 0.0426(6) Uani 1 1 d . . . . .
S5 S 0.4959(2) 0.24249(17) 0.68369(11) 0.0376(6) Uani 1 1 d . . . . .
S6 S 0.4886(2) 0.01160(18) 0.82046(11) 0.0413(6) Uani 1 1 d . . . . .
S7 S 0.4613(2) 0.24072(18) 0.81900(11) 0.0416(6) Uani 1 1 d . . . . .
S8 S 0.4071(2) 0.0199(2) 0.93547(11) 0.0493(7) Uani 1 1 d . . . . .
S9 S 0.3877(3) 0.2190(2) 0.93485(12) 0.0542(8) Uani 1 1 d . . . . .
S10 S 0.3186(4) 0.1132(3) 1.03269(16) 0.0857(13) Uani 1 1 d . . . . .
S11 S 0.1853(3) 0.1098(2) 0.46720(14) 0.0612(9) Uani 1 1 d . . . . .
S12 S -0.0096(2) 0.1158(2) 0.53734(12) 0.0502(8) Uani 1 1 d . . . . .
S13 S 0.2390(2) 0.1295(2) 0.59390(12) 0.0441(7) Uani 1 1 d . . . . .
S14 S -0.1077(2) 0.1264(2) 0.64841(12) 0.0463(7) Uani 1 1 d . . . . .
S15 S 0.1796(2) 0.14057(19) 0.71314(12) 0.0424(7) Uani 1 1 d . . . . .
S16 S -0.1895(2) 0.13948(19) 0.77442(12) 0.0434(7) Uani 1 1 d . . . . .
S17 S 0.0972(2) 0.1756(2) 0.83557(12) 0.0468(7) Uani 1 1 d . . . . .
S18 S -0.2420(2) 0.1408(2) 0.89476(13) 0.0504(8) Uani 1 1 d . . . . .
S19 S 0.0068(3) 0.1691(2) 0.94844(13) 0.0601(9) Uani 1 1 d . . . . .
S20 S -0.1827(4) 0.1538(3) 1.02176(15) 0.0877(13) Uani 1 1 d . . . . .
N1 N 0.0067(8) -0.0885(6) 0.8181(4) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.1804(7) -0.1185(5) 0.7486(4) 0.039(2) Uani 1 1 d . . . . .
C1 C 0.6094(10) 0.1337(8) 0.5335(4) 0.050(3) Uani 1 1 d . . . . .
C2 C 0.5510(8) 0.0849(7) 0.6313(4) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.5414(8) 0.1780(7) 0.6294(4) 0.033(2) Uani 1 1 d . . . . .
C4 C 0.4432(8) 0.0764(7) 0.8759(4) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.4350(8) 0.1693(7) 0.8750(4) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.3636(10) 0.1166(8) 0.9698(4) 0.051(3) Uani 1 1 d . . . . .
C7 C 0.1387(9) 0.1172(7) 0.5305(5) 0.043(3) Uani 1 1 d . . . . .
C8 C 0.0161(9) 0.1280(6) 0.6126(4) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.1326(8) 0.1334(6) 0.6381(4) 0.034(2) Uani 1 1 d . . . . .
C10 C -0.1378(9) 0.1494(7) 0.8481(4) 0.038(2) Uani 1 1 d . . . . .
C11 C -0.0234(9) 0.1636(7) 0.8731(4) 0.040(3) Uani 1 1 d . . . . .
C12 C -0.1400(11) 0.1537(8) 0.9579(5) 0.058(3) Uani 1 1 d . . . . .
C13 C -0.0723(12) -0.0871(9) 0.8569(5) 0.066(4) Uani 1 1 d . . . . .
H13 H -0.0451 -0.0768 0.8961 0.079 Uiso 1 1 calc R U . . .
C14 C -0.1922(12) -0.1014(9) 0.8354(6) 0.069(4) Uani 1 1 d . . . . .
H14 H -0.2470 -0.1019 0.8607 0.082 Uiso 1 1 calc R U . . .
C15 C -0.2335(10) -0.1149(8) 0.7780(6) 0.056(3) Uani 1 1 d . . . . .
H15 H -0.3153 -0.1244 0.7643 0.067 Uiso 1 1 calc R U . . .
C16 C -0.1515(9) -0.1142(6) 0.7402(5) 0.043(3) Uani 1 1 d . . . . .
H16 H -0.1795 -0.1219 0.7009 0.052 Uiso 1 1 calc R U . . .
C17 C -0.0294(9) -0.1024(7) 0.7599(4) 0.040(3) Uani 1 1 d . . . . .
C18 C 0.0638(9) -0.1041(6) 0.7245(4) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.0336(10) -0.0961(7) 0.6658(5) 0.047(3) Uani 1 1 d . . . . .
H19 H -0.0463 -0.0871 0.6482 0.056 Uiso 1 1 calc R U . . .
C20 C 0.1253(11) -0.1016(8) 0.6326(5) 0.054(3) Uani 1 1 d . . . . .
H20 H 0.1064 -0.0959 0.5927 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2415(11) -0.1152(8) 0.6586(5) 0.059(3) Uani 1 1 d . . . . .
H21 H 0.3023 -0.1196 0.6368 0.071 Uiso 1 1 calc R U . . .
C22 C 0.2676(10) -0.1224(7) 0.7163(5) 0.046(3) Uani 1 1 d . . . . .
H22 H 0.3475 -0.1302 0.7343 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2116(10) -0.1324(7) 0.8121(5) 0.049(3) Uani 1 1 d . . . . .
H23A H 0.2968 -0.1200 0.8253 0.059 Uiso 1 1 calc R U . . .
H23B H 0.1956 -0.1961 0.8216 0.059 Uiso 1 1 calc R U . . .
C24 C 0.1375(10) -0.0683(8) 0.8410(5) 0.060(3) Uani 1 1 d . . . . .
H24A H 0.1559 -0.0044 0.8330 0.072 Uiso 1 1 calc R U . . .
H24B H 0.1550 -0.0776 0.8825 0.072 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2A S15 2.309(3) . ?
Au2A S14 2.320(3) . ?
Au2A S17 2.331(3) . ?
Au2A S16 2.331(3) . ?
Au2B S16 2.325(8) . ?
Au2B S17 2.330(7) . ?
Au2B S15 2.349(8) . ?
Au2B S14 2.412(8) . ?
Au1 S4 2.317(3) . ?
Au1 S6 2.321(3) . ?
Au1 S5 2.323(2) . ?
Au1 S7 2.331(3) . ?
S1 C1 1.658(10) . ?
S2 C1 1.726(11) . ?
S2 C2 1.763(9) . ?
S3 C1 1.706(11) . ?
S3 C3 1.735(9) . ?
S4 C2 1.731(10) . ?
S5 C3 1.731(9) . ?
S6 C4 1.754(10) . ?
S7 C5 1.739(10) . ?
S8 C6 1.728(11) . ?
S8 C4 1.731(9) . ?
S9 C6 1.736(12) . ?
S9 C5 1.747(9) . ?
S10 C6 1.648(11) . ?
S11 C7 1.670(11) . ?
S12 C7 1.705(10) . ?
S12 C8 1.752(10) . ?
S13 C7 1.713(11) . ?
S13 C9 1.722(9) . ?
S14 C8 1.752(10) . ?
S15 C9 1.754(10) . ?
S16 C10 1.734(11) . ?
S17 C11 1.756(11) . ?
S18 C12 1.719(12) . ?
S18 C10 1.749(9) . ?
S19 C12 1.720(12) . ?
S19 C11 1.747(10) . ?
S20 C12 1.659(11) . ?
N1 C17 1.373(12) . ?
N1 C13 1.385(13) . ?
N1 C24 1.503(12) . ?
N2 C22 1.346(13) . ?
N2 C18 1.350(11) . ?
N2 C23 1.487(12) . ?
C2 C3 1.347(13) . ?
C4 C5 1.344(14) . ?
C8 C9 1.344(13) . ?
C10 C11 1.334(13) . ?
C13 C14 1.370(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.453(14) . ?
C18 C19 1.368(13) . ?
C19 C20 1.403(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.355(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.341(15) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.490(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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
S15 Au2A S14 91.87(10) . . ?
S15 Au2A S17 87.92(10) . . ?
S14 Au2A S17 177.79(19) . . ?
S15 Au2A S16 174.1(2) . . ?
S14 Au2A S16 89.17(10) . . ?
S17 Au2A S16 91.25(10) . . ?
S16 Au2B S17 91.4(3) . . ?
S16 Au2B S15 165.0(7) . . ?
S17 Au2B S15 87.0(3) . . ?
S16 Au2B S14 87.1(3) . . ?
S17 Au2B S14 157.3(7) . . ?
S15 Au2B S14 88.6(3) . . ?
S4 Au1 S6 88.55(10) . . ?
S4 Au1 S5 90.90(9) . . ?
S6 Au1 S5 179.41(9) . . ?
S4 Au1 S7 179.56(9) . . ?
S6 Au1 S7 91.01(9) . . ?
S5 Au1 S7 89.54(10) . . ?
C1 S2 C2 96.5(5) . . ?
C1 S3 C3 97.7(5) . . ?
C2 S4 Au1 99.0(3) . . ?
C3 S5 Au1 100.1(3) . . ?
C4 S6 Au1 100.0(3) . . ?
C5 S7 Au1 99.3(3) . . ?
C6 S8 C4 97.2(5) . . ?
C6 S9 C5 97.5(5) . . ?
C7 S12 C8 96.1(5) . . ?
C7 S13 C9 96.2(5) . . ?
C8 S14 Au2A 98.9(4) . . ?
C8 S14 Au2B 99.7(4) . . ?
C9 S15 Au2A 100.0(3) . . ?
C9 S15 Au2B 102.1(4) . . ?
C10 S16 Au2B 97.4(4) . . ?
C10 S16 Au2A 99.4(3) . . ?
C11 S17 Au2B 97.1(4) . . ?
C11 S17 Au2A 99.2(3) . . ?
C12 S18 C10 96.7(5) . . ?
C12 S19 C11 96.2(5) . . ?
C17 N1 C13 123.4(10) . . ?
C17 N1 C24 118.9(9) . . ?
C13 N1 C24 117.6(10) . . ?
C22 N2 C18 121.4(9) . . ?
C22 N2 C23 119.8(9) . . ?
C18 N2 C23 118.8(9) . . ?
S1 C1 S3 123.6(7) . . ?
S1 C1 S2 122.4(7) . . ?
S3 C1 S2 113.9(6) . . ?
C3 C2 S4 126.1(7) . . ?
C3 C2 S2 115.7(7) . . ?
S4 C2 S2 118.3(6) . . ?
C2 C3 S5 122.9(7) . . ?
C2 C3 S3 116.2(7) . . ?
S5 C3 S3 120.9(6) . . ?
C5 C4 S8 117.3(7) . . ?
C5 C4 S6 123.1(7) . . ?
S8 C4 S6 119.6(6) . . ?
C4 C5 S7 125.7(7) . . ?
C4 C5 S9 115.2(7) . . ?
S7 C5 S9 119.1(6) . . ?
S10 C6 S8 123.7(7) . . ?
S10 C6 S9 123.4(7) . . ?
S8 C6 S9 112.5(6) . . ?
S11 C7 S12 123.5(6) . . ?
S11 C7 S13 121.4(6) . . ?
S12 C7 S13 115.1(6) . . ?
C9 C8 S12 115.4(7) . . ?
C9 C8 S14 125.6(8) . . ?
S12 C8 S14 118.9(6) . . ?
C8 C9 S13 117.2(8) . . ?
C8 C9 S15 123.3(7) . . ?
S13 C9 S15 119.5(5) . . ?
C11 C10 S16 125.5(8) . . ?
C11 C10 S18 115.8(8) . . ?
S16 C10 S18 118.7(6) . . ?
C10 C11 S19 117.0(8) . . ?
C10 C11 S17 124.4(8) . . ?
S19 C11 S17 118.6(6) . . ?
S20 C12 S18 121.8(7) . . ?
S20 C12 S19 123.9(7) . . ?
S18 C12 S19 114.3(6) . . ?
C14 C13 N1 117.4(11) . . ?
C14 C13 H13 121.3 . . ?
N1 C13 H13 121.3 . . ?
C15 C14 C13 121.8(12) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 119.1(12) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 121.3(12) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N1 C17 C16 117.0(10) . . ?
N1 C17 C18 117.4(9) . . ?
C16 C17 C18 125.6(10) . . ?
N2 C18 C19 119.1(10) . . ?
N2 C18 C17 120.5(9) . . ?
C19 C18 C17 120.3(10) . . ?
C18 C19 C20 118.8(11) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 120.2(11) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.2(11) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 N2 121.2(11) . . ?
C21 C22 H22 119.4 . . ?
N2 C22 H22 119.4 . . ?
N2 C23 C24 108.9(8) . . ?
N2 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
N2 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 N1 107.9(9) . . ?
C23 C24 H24A 110.1 . . ?
N1 C24 H24A 110.1 . . ?
C23 C24 H24B 110.1 . . ?
N1 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?

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
C3 S3 C1 S1 -179.5(7) . . . . ?
C3 S3 C1 S2 2.9(7) . . . . ?
C2 S2 C1 S1 179.0(7) . . . . ?
C2 S2 C1 S3 -3.3(7) . . . . ?
Au1 S4 C2 C3 -6.2(9) . . . . ?
Au1 S4 C2 S2 175.5(4) . . . . ?
C1 S2 C2 C3 2.8(8) . . . . ?
C1 S2 C2 S4 -178.8(6) . . . . ?
S4 C2 C3 S5 -1.2(12) . . . . ?
S2 C2 C3 S5 177.1(5) . . . . ?
S4 C2 C3 S3 -179.5(5) . . . . ?
S2 C2 C3 S3 -1.2(10) . . . . ?
Au1 S5 C3 C2 7.8(8) . . . . ?
Au1 S5 C3 S3 -173.9(5) . . . . ?
C1 S3 C3 C2 -1.0(8) . . . . ?
C1 S3 C3 S5 -179.4(6) . . . . ?
C6 S8 C4 C5 3.5(8) . . . . ?
C6 S8 C4 S6 -176.8(6) . . . . ?
Au1 S6 C4 C5 -8.3(8) . . . . ?
Au1 S6 C4 S8 172.0(5) . . . . ?
S8 C4 C5 S7 -177.6(5) . . . . ?
S6 C4 C5 S7 2.7(12) . . . . ?
S8 C4 C5 S9 -0.3(10) . . . . ?
S6 C4 C5 S9 179.9(5) . . . . ?
Au1 S7 C5 C4 4.7(9) . . . . ?
Au1 S7 C5 S9 -172.5(5) . . . . ?
C6 S9 C5 C4 -3.0(8) . . . . ?
C6 S9 C5 S7 174.5(6) . . . . ?
C4 S8 C6 S10 -178.8(7) . . . . ?
C4 S8 C6 S9 -5.3(7) . . . . ?
C5 S9 C6 S10 178.7(7) . . . . ?
C5 S9 C6 S8 5.2(7) . . . . ?
C8 S12 C7 S11 -179.0(7) . . . . ?
C8 S12 C7 S13 -0.4(7) . . . . ?
C9 S13 C7 S11 179.4(7) . . . . ?
C9 S13 C7 S12 0.8(7) . . . . ?
C7 S12 C8 C9 -0.3(8) . . . . ?
C7 S12 C8 S14 -177.3(6) . . . . ?
Au2A S14 C8 C9 4.3(9) . . . . ?
Au2B S14 C8 C9 -5.8(10) . . . . ?
Au2A S14 C8 S12 -179.1(5) . . . . ?
Au2B S14 C8 S12 170.8(6) . . . . ?
S12 C8 C9 S13 0.9(10) . . . . ?
S14 C8 C9 S13 177.6(5) . . . . ?
S12 C8 C9 S15 -177.0(5) . . . . ?
S14 C8 C9 S15 -0.3(13) . . . . ?
C7 S13 C9 C8 -1.0(9) . . . . ?
C7 S13 C9 S15 177.0(6) . . . . ?
Au2A S15 C9 C8 -3.9(9) . . . . ?
Au2B S15 C9 C8 6.5(9) . . . . ?
Au2A S15 C9 S13 178.2(5) . . . . ?
Au2B S15 C9 S13 -171.4(6) . . . . ?
Au2B S16 C10 C11 14.0(10) . . . . ?
Au2A S16 C10 C11 3.6(10) . . . . ?
Au2B S16 C10 S18 -166.2(6) . . . . ?
Au2A S16 C10 S18 -176.6(5) . . . . ?
C12 S18 C10 C11 -1.0(9) . . . . ?
C12 S18 C10 S16 179.1(6) . . . . ?
S16 C10 C11 S19 -178.9(6) . . . . ?
S18 C10 C11 S19 1.2(11) . . . . ?
S16 C10 C11 S17 0.4(14) . . . . ?
S18 C10 C11 S17 -179.4(6) . . . . ?
C12 S19 C11 C10 -0.8(9) . . . . ?
C12 S19 C11 S17 179.8(7) . . . . ?
Au2B S17 C11 C10 -14.5(10) . . . . ?
Au2A S17 C11 C10 -4.2(10) . . . . ?
Au2B S17 C11 S19 164.8(6) . . . . ?
Au2A S17 C11 S19 175.2(5) . . . . ?
C10 S18 C12 S20 179.0(8) . . . . ?
C10 S18 C12 S19 0.5(8) . . . . ?
C11 S19 C12 S20 -178.4(8) . . . . ?
C11 S19 C12 S18 0.0(8) . . . . ?
C17 N1 C13 C14 0.7(18) . . . . ?
C24 N1 C13 C14 177.1(10) . . . . ?
N1 C13 C14 C15 -1.2(19) . . . . ?
C13 C14 C15 C16 0.1(19) . . . . ?
C14 C15 C16 C17 1.6(17) . . . . ?
C13 N1 C17 C16 0.8(16) . . . . ?
C24 N1 C17 C16 -175.5(9) . . . . ?
C13 N1 C17 C18 -178.8(10) . . . . ?
C24 N1 C17 C18 4.9(14) . . . . ?
C15 C16 C17 N1 -2.0(15) . . . . ?
C15 C16 C17 C18 177.6(10) . . . . ?
C22 N2 C18 C19 1.9(14) . . . . ?
C23 N2 C18 C19 -176.6(9) . . . . ?
C22 N2 C18 C17 178.4(9) . . . . ?
C23 N2 C18 C17 -0.1(13) . . . . ?
N1 C17 C18 N2 18.7(14) . . . . ?
C16 C17 C18 N2 -160.9(10) . . . . ?
N1 C17 C18 C19 -164.9(10) . . . . ?
C16 C17 C18 C19 15.5(16) . . . . ?
N2 C18 C19 C20 -1.0(15) . . . . ?
C17 C18 C19 C20 -177.5(9) . . . . ?
C18 C19 C20 C21 0.4(17) . . . . ?
C19 C20 C21 C22 -0.7(18) . . . . ?
C20 C21 C22 N2 1.6(17) . . . . ?
C18 N2 C22 C21 -2.3(16) . . . . ?
C23 N2 C22 C21 176.2(10) . . . . ?
C22 N2 C23 C24 142.1(10) . . . . ?
C18 N2 C23 C24 -39.4(12) . . . . ?
N2 C23 C24 N1 58.2(11) . . . . ?
C17 N1 C24 C23 -43.4(13) . . . . ?
C13 N1 C24 C23 140.1(10) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_105K_dark
_database_code_depnum_ccdc_archive 'CCDC 1584714'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito' 'Ehime University'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.206(5)
_cell_length_b                   14.321(6)
_cell_length_c                   23.452(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.990(6)
_cell_angle_gamma                90.0000
_cell_volume                     3694(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10084
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      31.03
_cell_measurement_temperature    105
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.118
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_T_max  0.761

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      105
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            25049
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.851
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7226
_reflns_number_gt                5948
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1219
_refine_ls_number_restraints     378
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7226
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0373P)²+16.3950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.16
_refine_diff_density_min         -2.00
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1A Au 0.99275(5) 0.15024(11) 0.24241(3) 0.0113(2) Uani 0.918(5) 1 d . U P A 1
Au1B Au 0.9988(6) 0.1141(11) 0.2480(3) 0.0096(8) Uani 0.082(5) 1 d . U P A 2
Au2 Au 0.49267(3) 0.12855(3) 0.25183(2) 0.01033(12) Uani 1 1 d . . . . .
S1 S 0.8191(3) 0.1593(2) 0.52322(14) 0.0331(8) Uani 1 1 d . . . . .
S2 S 0.7562(2) 0.1438(2) 0.39521(12) 0.0214(6) Uani 1 1 d . U . . .
S3 S 1.0075(3) 0.1765(2) 0.44956(13) 0.0268(7) Uani 1 1 d . U . . .
S4 S 0.8080(2) 0.14208(19) 0.27403(12) 0.0180(6) Uani 1 1 d . . . . .
S5 S 1.0971(2) 0.1830(2) 0.33598(12) 0.0208(6) Uani 1 1 d . . . . .
S6 S 0.8896(2) 0.1283(2) 0.14765(12) 0.0187(6) Uani 1 1 d . . . . .
S7 S 1.1796(2) 0.14355(19) 0.21397(12) 0.0188(6) Uani 1 1 d . . . . .
S8 S 0.9886(2) 0.1149(2) 0.03674(12) 0.0218(6) Uani 1 1 d . U . . .
S9 S 1.2401(2) 0.13029(19) 0.09485(12) 0.0170(6) Uani 1 1 d . U . . .
S10 S 1.1858(3) 0.1074(2) -0.03265(13) 0.0266(7) Uani 1 1 d . . . . .
S11 S 0.3194(3) 0.1141(3) 0.53234(14) 0.0401(9) Uani 1 1 d . . . . .
S12 S 0.4092(3) 0.0197(2) 0.43516(12) 0.0235(6) Uani 1 1 d . U . . .
S13 S 0.3882(3) 0.2214(2) 0.43426(12) 0.0238(7) Uani 1 1 d . U . . .
S14 S 0.4915(2) 0.01153(18) 0.32016(11) 0.0158(6) Uani 1 1 d . . . . .
S15 S 0.4628(2) 0.24310(18) 0.31842(11) 0.0172(6) Uani 1 1 d . . . . .
S16 S 0.5227(2) 0.01372(18) 0.18609(12) 0.0171(6) Uani 1 1 d . . . . .
S17 S 0.4940(2) 0.24457(18) 0.18233(11) 0.0158(6) Uani 1 1 d . . . . .
S18 S 0.5915(2) 0.0311(2) 0.06886(12) 0.0216(6) Uani 1 1 d . U . . .
S19 S 0.5730(2) 0.2331(2) 0.06658(12) 0.0222(6) Uani 1 1 d . U . . .
S20 S 0.6513(3) 0.1344(2) -0.03209(14) 0.0357(8) Uani 1 1 d . . . . .
N1 N 0.8169(8) 0.3845(5) 0.2489(4) 0.0144(19) Uani 1 1 d . . . . .
N2 N 0.9914(8) 0.4190(6) 0.1801(4) 0.022(2) Uani 1 1 d . . . . .
C1 C 0.8601(10) 0.1580(8) 0.4591(5) 0.024(2) Uani 1 1 d . U . . .
C2 C 0.8604(9) 0.1537(7) 0.3495(5) 0.020(2) Uani 1 1 d . U . . .
C3 C 0.9775(9) 0.1676(7) 0.3735(5) 0.018(2) Uani 1 1 d . U . . .
C4 C 1.0130(9) 0.1289(7) 0.1114(4) 0.016(2) Uani 1 1 d . U . . .
C5 C 1.1298(9) 0.1352(7) 0.1385(4) 0.0137(19) Uani 1 1 d . U . . .
C6 C 1.1397(9) 0.1162(7) 0.0299(5) 0.016(2) Uani 1 1 d . U . . .
C7 C 0.3660(10) 0.1172(8) 0.4697(5) 0.025(2) Uani 1 1 d . U . . .
C8 C 0.4445(9) 0.0776(7) 0.3757(4) 0.017(2) Uani 1 1 d . U . . .
C9 C 0.4357(9) 0.1702(7) 0.3752(4) 0.016(2) Uani 1 1 d . U . . .
C10 C 0.5504(8) 0.0853(7) 0.1291(4) 0.0129(19) Uani 1 1 d . U . . .
C11 C 0.5403(9) 0.1789(7) 0.1280(4) 0.015(2) Uani 1 1 d . U . . .
C12 C 0.6085(10) 0.1325(8) 0.0320(5) 0.021(2) Uani 1 1 d . U . . .
C13 C 0.7322(9) 0.3780(7) 0.2814(5) 0.019(2) Uani 1 1 d . . . . .
H13 H 0.6501 0.3677 0.2631 0.023 Uiso 1 1 calc R U . . .
C14 C 0.7608(10) 0.3858(7) 0.3400(5) 0.022(3) Uani 1 1 d . . . . .
H14 H 0.6993 0.3801 0.3626 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8782(10) 0.4019(7) 0.3662(5) 0.027(3) Uani 1 1 d . . . . .
H15 H 0.8983 0.4085 0.4073 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9666(10) 0.4085(7) 0.3341(5) 0.022(3) Uani 1 1 d . . . . .
H16 H 1.0482 0.4207 0.3526 0.026 Uiso 1 1 calc R U . . .
C17 C 0.9380(9) 0.3975(7) 0.2747(5) 0.015(2) Uani 1 1 d . . . . .
C18 C 1.0308(10) 0.4039(8) 0.2381(5) 0.020(3) Uani 1 1 d . . . . .
C19 C 1.1527(10) 0.3884(7) 0.2585(6) 0.025(3) Uani 1 1 d . . . . .
H19 H 1.1817 0.3782 0.2988 0.030 Uiso 1 1 calc R U . . .
C20 C 1.2331(10) 0.3878(7) 0.2206(6) 0.025(3) Uani 1 1 d . . . . .
H20 H 1.3170 0.3763 0.2348 0.030 Uiso 1 1 calc R U . . .
C21 C 1.1922(10) 0.4036(8) 0.1627(6) 0.029(3) Uani 1 1 d . . . . .
H21 H 1.2475 0.4035 0.1366 0.035 Uiso 1 1 calc R U . . .
C22 C 1.0706(10) 0.4198(8) 0.1425(5) 0.024(3) Uani 1 1 d . . . . .
H22 H 1.0417 0.4316 0.1023 0.028 Uiso 1 1 calc R U . . .
C23 C 0.8603(9) 0.4394(8) 0.1580(5) 0.024(3) Uani 1 1 d . . . . .
H23A H 0.8410 0.4331 0.1152 0.029 Uiso 1 1 calc R U . . .
H23B H 0.8410 0.5039 0.1683 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7873(10) 0.3707(8) 0.1855(5) 0.025(3) Uani 1 1 d . . . . .
H24A H 0.6994 0.3809 0.1710 0.030 Uiso 1 1 calc R U . . .
H24B H 0.8076 0.3061 0.1757 0.030 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au1A S7 2.317(3) . ?
Au1A S6 2.323(3) . ?
Au1A S5 2.329(3) . ?
Au1A S4 2.331(3) . ?
Au1B S7 2.352(7) . ?
Au1B S5 2.362(8) . ?
Au1B S4 2.367(7) . ?
Au1B S6 2.445(9) . ?
Au2 S14 2.321(3) . ?
Au2 S16 2.322(3) . ?
Au2 S17 2.330(3) . ?
Au2 S15 2.333(3) . ?
S1 C1 1.653(11) . ?
S2 C1 1.726(12) . ?
S2 C2 1.735(10) . ?
S3 C1 1.729(11) . ?
S3 C3 1.755(11) . ?
S4 C2 1.763(11) . ?
S5 C3 1.752(10) . ?
S6 C4 1.757(10) . ?
S7 C5 1.756(10) . ?
S8 C4 1.731(10) . ?
S8 C6 1.731(10) . ?
S9 C6 1.724(11) . ?
S9 C5 1.750(10) . ?
S10 C6 1.651(11) . ?
S11 C7 1.650(11) . ?
S12 C7 1.729(11) . ?
S12 C8 1.732(10) . ?
S13 C9 1.738(10) . ?
S13 C7 1.750(12) . ?
S14 C8 1.769(10) . ?
S15 C9 1.764(10) . ?
S16 C10 1.758(10) . ?
S17 C11 1.741(10) . ?
S18 C12 1.719(11) . ?
S18 C10 1.749(10) . ?
S19 C11 1.735(10) . ?
S19 C12 1.737(11) . ?
S20 C12 1.661(11) . ?
N1 C13 1.327(13) . ?
N1 C17 1.390(13) . ?
N1 C24 1.474(13) . ?
N2 C22 1.365(12) . ?
N2 C18 1.366(13) . ?
N2 C23 1.491(13) . ?
C2 C3 1.341(14) . ?
C4 C5 1.345(14) . ?
C8 C9 1.329(14) . ?
C10 C11 1.345(14) . ?
C13 C14 1.356(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.361(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.358(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.471(14) . ?
C18 C19 1.376(15) . ?
C19 C20 1.382(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(15) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.501(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
S7 Au1A S6 91.79(10) . . ?
S7 Au1A S5 87.75(10) . . ?
S6 Au1A S5 176.12(13) . . ?
S7 Au1A S4 174.46(13) . . ?
S6 Au1A S4 89.27(10) . . ?
S5 Au1A S4 91.56(10) . . ?
S7 Au1B S5 86.2(3) . . ?
S7 Au1B S4 159.4(8) . . ?
S5 Au1B S4 89.9(3) . . ?
S7 Au1B S6 88.0(3) . . ?
S5 Au1B S6 150.6(7) . . ?
S4 Au1B S6 85.6(3) . . ?
S14 Au2 S16 88.16(10) . . ?
S14 Au2 S17 179.27(9) . . ?
S16 Au2 S17 91.11(10) . . ?
S14 Au2 S15 91.44(10) . . ?
S16 Au2 S15 179.58(10) . . ?
S17 Au2 S15 89.29(10) . . ?
C1 S2 C2 96.0(5) . . ?
C1 S3 C3 96.8(5) . . ?
C2 S4 Au1A 99.7(3) . . ?
C2 S4 Au1B 97.5(4) . . ?
C3 S5 Au1A 98.8(4) . . ?
C3 S5 Au1B 96.5(4) . . ?
C4 S6 Au1A 99.7(4) . . ?
C4 S6 Au1B 99.8(4) . . ?
C5 S7 Au1A 99.3(3) . . ?
C5 S7 Au1B 101.6(4) . . ?
C4 S8 C6 97.1(5) . . ?
C6 S9 C5 96.1(5) . . ?
C7 S12 C8 96.8(5) . . ?
C9 S13 C7 96.4(5) . . ?
C8 S14 Au2 99.4(3) . . ?
C9 S15 Au2 99.0(4) . . ?
C10 S16 Au2 99.3(3) . . ?
C11 S17 Au2 99.7(4) . . ?
C12 S18 C10 96.0(5) . . ?
C11 S19 C12 96.9(5) . . ?
C13 N1 C17 120.4(9) . . ?
C13 N1 C24 121.4(9) . . ?
C17 N1 C24 118.1(8) . . ?
C22 N2 C18 121.3(9) . . ?
C22 N2 C23 119.5(9) . . ?
C18 N2 C23 119.1(9) . . ?
S1 C1 S2 122.2(7) . . ?
S1 C1 S3 123.6(7) . . ?
S2 C1 S3 114.1(6) . . ?
C3 C2 S2 118.2(8) . . ?
C3 C2 S4 123.2(8) . . ?
S2 C2 S4 118.6(6) . . ?
C2 C3 S5 126.1(8) . . ?
C2 C3 S3 114.8(8) . . ?
S5 C3 S3 119.0(6) . . ?
C5 C4 S8 115.9(8) . . ?
C5 C4 S6 123.8(8) . . ?
S8 C4 S6 120.2(6) . . ?
C4 C5 S9 117.0(8) . . ?
C4 C5 S7 125.1(8) . . ?
S9 C5 S7 117.9(6) . . ?
S10 C6 S9 122.2(6) . . ?
S10 C6 S8 124.0(6) . . ?
S9 C6 S8 113.9(6) . . ?
S11 C7 S12 124.1(7) . . ?
S11 C7 S13 122.9(7) . . ?
S12 C7 S13 112.8(6) . . ?
C9 C8 S12 117.1(8) . . ?
C9 C8 S14 124.0(8) . . ?
S12 C8 S14 118.9(6) . . ?
C8 C9 S13 116.6(8) . . ?
C8 C9 S15 125.0(8) . . ?
S13 C9 S15 118.3(6) . . ?
C11 C10 S18 117.4(8) . . ?
C11 C10 S16 124.7(8) . . ?
S18 C10 S16 117.9(6) . . ?
C10 C11 S19 115.6(8) . . ?
C10 C11 S17 124.0(8) . . ?
S19 C11 S17 120.4(6) . . ?
S20 C12 S18 123.2(7) . . ?
S20 C12 S19 122.7(7) . . ?
S18 C12 S19 114.1(6) . . ?
N1 C13 C14 121.3(10) . . ?
N1 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 119.6(11) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.4(12) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.9(11) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 N1 118.4(9) . . ?
C16 C17 C18 121.9(10) . . ?
N1 C17 C18 119.6(9) . . ?
N2 C18 C19 118.8(10) . . ?
N2 C18 C17 117.5(10) . . ?
C19 C18 C17 123.5(10) . . ?
C18 C19 C20 120.2(12) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.2(11) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.5(10) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N2 C22 C21 120.0(11) . . ?
N2 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N2 C23 C24 107.7(9) . . ?
N2 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
N2 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
N1 C24 C23 108.0(9) . . ?
N1 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
N1 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?

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
C2 S2 C1 S1 178.0(8) . . . . ?
C2 S2 C1 S3 1.2(7) . . . . ?
C3 S3 C1 S1 -178.6(8) . . . . ?
C3 S3 C1 S2 -1.8(7) . . . . ?
C1 S2 C2 C3 0.1(10) . . . . ?
C1 S2 C2 S4 178.6(7) . . . . ?
Au1A S4 C2 C3 2.9(10) . . . . ?
Au1B S4 C2 C3 15.9(11) . . . . ?
Au1A S4 C2 S2 -175.5(5) . . . . ?
Au1B S4 C2 S2 -162.5(7) . . . . ?
S2 C2 C3 S5 -178.0(6) . . . . ?
S4 C2 C3 S5 3.5(15) . . . . ?
S2 C2 C3 S3 -1.3(12) . . . . ?
S4 C2 C3 S3 -179.8(6) . . . . ?
Au1A S5 C3 C2 -7.6(11) . . . . ?
Au1B S5 C3 C2 -20.6(11) . . . . ?
Au1A S5 C3 S3 175.8(5) . . . . ?
Au1B S5 C3 S3 162.9(7) . . . . ?
C1 S3 C3 C2 1.9(10) . . . . ?
C1 S3 C3 S5 178.8(7) . . . . ?
C6 S8 C4 C5 -0.4(9) . . . . ?
C6 S8 C4 S6 -177.2(6) . . . . ?
Au1A S6 C4 C5 3.5(10) . . . . ?
Au1B S6 C4 C5 -9.2(10) . . . . ?
Au1A S6 C4 S8 -179.9(5) . . . . ?
Au1B S6 C4 S8 167.3(6) . . . . ?
S8 C4 C5 S9 1.0(12) . . . . ?
S6 C4 C5 S9 177.7(6) . . . . ?
S8 C4 C5 S7 -176.5(6) . . . . ?
S6 C4 C5 S7 0.2(14) . . . . ?
C6 S9 C5 C4 -1.0(9) . . . . ?
C6 S9 C5 S7 176.6(6) . . . . ?
Au1A S7 C5 C4 -3.7(10) . . . . ?
Au1B S7 C5 C4 9.4(11) . . . . ?
Au1A S7 C5 S9 178.8(5) . . . . ?
Au1B S7 C5 S9 -168.1(6) . . . . ?
C5 S9 C6 S10 179.3(7) . . . . ?
C5 S9 C6 S8 0.7(7) . . . . ?
C4 S8 C6 S10 -178.9(7) . . . . ?
C4 S8 C6 S9 -0.3(7) . . . . ?
C8 S12 C7 S11 -179.7(8) . . . . ?
C8 S12 C7 S13 -4.5(7) . . . . ?
C9 S13 C7 S11 179.6(7) . . . . ?
C9 S13 C7 S12 4.3(7) . . . . ?
C7 S12 C8 C9 3.2(9) . . . . ?
C7 S12 C8 S14 -177.5(6) . . . . ?
Au2 S14 C8 C9 -9.1(10) . . . . ?
Au2 S14 C8 S12 171.7(5) . . . . ?
S12 C8 C9 S13 -0.6(12) . . . . ?
S14 C8 C9 S13 -179.8(6) . . . . ?
S12 C8 C9 S15 -178.1(6) . . . . ?
S14 C8 C9 S15 2.7(14) . . . . ?
C7 S13 C9 C8 -2.3(9) . . . . ?
C7 S13 C9 S15 175.4(6) . . . . ?
Au2 S15 C9 C8 5.4(10) . . . . ?
Au2 S15 C9 S13 -172.0(5) . . . . ?
C12 S18 C10 C11 2.4(9) . . . . ?
C12 S18 C10 S16 -178.6(6) . . . . ?
Au2 S16 C10 C11 -6.1(9) . . . . ?
Au2 S16 C10 S18 175.0(5) . . . . ?
S18 C10 C11 S19 -1.2(11) . . . . ?
S16 C10 C11 S19 179.9(5) . . . . ?
S18 C10 C11 S17 177.1(5) . . . . ?
S16 C10 C11 S17 -1.8(14) . . . . ?
C12 S19 C11 C10 -0.7(9) . . . . ?
C12 S19 C11 S17 -179.0(6) . . . . ?
Au2 S17 C11 C10 8.5(9) . . . . ?
Au2 S17 C11 S19 -173.2(5) . . . . ?
C10 S18 C12 S20 178.9(7) . . . . ?
C10 S18 C12 S19 -2.8(7) . . . . ?
C11 S19 C12 S20 -179.4(7) . . . . ?
C11 S19 C12 S18 2.3(7) . . . . ?
C17 N1 C13 C14 1.5(15) . . . . ?
C24 N1 C13 C14 176.4(9) . . . . ?
N1 C13 C14 C15 0.9(16) . . . . ?
C13 C14 C15 C16 -1.1(16) . . . . ?
C14 C15 C16 C17 -1.0(16) . . . . ?
C15 C16 C17 N1 3.3(15) . . . . ?
C15 C16 C17 C18 -179.9(10) . . . . ?
C13 N1 C17 C16 -3.6(14) . . . . ?
C24 N1 C17 C16 -178.6(9) . . . . ?
C13 N1 C17 C18 179.5(9) . . . . ?
C24 N1 C17 C18 4.5(13) . . . . ?
C22 N2 C18 C19 -0.6(16) . . . . ?
C23 N2 C18 C19 -177.7(10) . . . . ?
C22 N2 C18 C17 -175.7(9) . . . . ?
C23 N2 C18 C17 7.2(14) . . . . ?
C16 C17 C18 N2 -161.6(10) . . . . ?
N1 C17 C18 N2 15.2(14) . . . . ?
C16 C17 C18 C19 23.5(16) . . . . ?
N1 C17 C18 C19 -159.7(10) . . . . ?
N2 C18 C19 C20 -0.4(16) . . . . ?
C17 C18 C19 C20 174.5(10) . . . . ?
C18 C19 C20 C21 0.8(17) . . . . ?
C19 C20 C21 C22 -0.2(17) . . . . ?
C18 N2 C22 C21 1.1(16) . . . . ?
C23 N2 C22 C21 178.2(10) . . . . ?
C20 C21 C22 N2 -0.7(17) . . . . ?
C22 N2 C23 C24 137.2(10) . . . . ?
C18 N2 C23 C24 -45.7(13) . . . . ?
C13 N1 C24 C23 141.9(10) . . . . ?
C17 N1 C24 C23 -43.1(12) . . . . ?
N2 C23 C24 N1 61.3(11) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_240K_dark
_database_code_depnum_ccdc_archive 'CCDC 1584710'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito' 'Ehime University'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2396(3)
_cell_length_b                   14.3805(3)
_cell_length_c                   23.5196(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.412(2)
_cell_angle_gamma                90.0000
_cell_volume                     3738.90(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27641
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      31.26
_cell_measurement_temperature    240
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    2.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_T_max  0.835

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      240
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            62258
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.667
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9003
_reflns_number_gt                7597
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0755
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9003
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0287P)²+8.6982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.49384(8) 0.35224(8) 0.74219(4) 0.0229(2) Uani 0.897(13) 1 d . U P A 1
Au3 Au 0.4984(9) 0.378(3) 0.7486(6) 0.053(3) Uani 0.103(13) 1 d . U P A 2
Au1 Au 0.99228(2) 0.37225(2) 0.75248(2) 0.02382(7) Uani 1 1 d . . . . .
S1 S 0.8185(2) 0.38663(18) 1.03256(8) 0.0755(7) Uani 1 1 d . . . . .
S2 S 0.90742(14) 0.48038(12) 0.93546(6) 0.0431(4) Uani 1 1 d . . . . .
S3 S 0.88711(14) 0.28065(12) 0.93480(6) 0.0455(4) Uani 1 1 d . . . . .
S4 S 0.98871(13) 0.48881(9) 0.82041(6) 0.0343(3) Uani 1 1 d . . . . .
S5 S 0.96090(14) 0.25897(10) 0.81879(6) 0.0359(3) Uani 1 1 d . . . . .
S6 S 1.02393(13) 0.48612(10) 0.68698(6) 0.0358(3) Uani 1 1 d . . . . .
S7 S 0.99497(12) 0.25689(9) 0.68363(6) 0.0314(3) Uani 1 1 d . . . . .
S8 S 1.09220(14) 0.46786(12) 0.56989(6) 0.0424(4) Uani 1 1 d . . . . .
S9 S 1.07317(14) 0.26805(12) 0.56766(6) 0.0424(4) Uani 1 1 d . . . . .
S10 S 1.1517(2) 0.36550(16) 0.46917(8) 0.0679(6) Uani 1 1 d . . . . .
S11 S 0.3181(2) 0.34467(17) 1.02193(8) 0.0734(6) Uani 1 1 d . . . . .
S12 S 0.25731(14) 0.35811(12) 0.89487(7) 0.0429(4) Uani 1 1 d . . . . .
S13 S 0.50675(14) 0.32842(13) 0.94865(7) 0.0495(4) Uani 1 1 d . . . . .
S14 S 0.31008(12) 0.35931(10) 0.77407(6) 0.0346(3) Uani 1 1 d . . . . .
S15 S 0.59715(12) 0.32207(11) 0.83542(6) 0.0368(3) Uani 1 1 d . . . . .
S16 S 0.39154(12) 0.37263(11) 0.64825(6) 0.0369(3) Uani 1 1 d . . . . .
S17 S 0.67952(12) 0.35808(11) 0.71313(6) 0.0359(3) Uani 1 1 d . . . . .
S18 S 0.49010(13) 0.38412(12) 0.53716(6) 0.0417(4) Uani 1 1 d . . . . .
S19 S 0.73929(12) 0.36992(11) 0.59391(6) 0.0377(3) Uani 1 1 d . . . . .
S20 S 0.68516(16) 0.39092(13) 0.46704(7) 0.0508(4) Uani 1 1 d . . . . .
N1 N 0.6805(4) 0.6176(3) 0.7489(2) 0.0325(10) Uani 1 1 d . . . . .
N2 N 0.5072(4) 0.5860(3) 0.8191(2) 0.0415(12) Uani 1 1 d . . . . .
C1 C 0.8653(5) 0.3835(5) 0.9701(3) 0.0472(17) Uani 1 1 d . . . . .
C2 C 0.9430(4) 0.4235(4) 0.8754(2) 0.0283(11) Uani 1 1 d . . . . .
C3 C 0.9336(5) 0.3305(4) 0.8753(2) 0.0311(12) Uani 1 1 d . . . . .
C4 C 1.0512(4) 0.4157(4) 0.6302(2) 0.0301(12) Uani 1 1 d . . . . .
C5 C 1.0411(4) 0.3226(4) 0.6292(2) 0.0297(11) Uani 1 1 d . . . . .
C6 C 1.1089(6) 0.3668(5) 0.5327(3) 0.0455(16) Uani 1 1 d . . . . .
C7 C 0.3592(6) 0.3446(4) 0.9586(3) 0.0441(15) Uani 1 1 d . . . . .
C8 C 0.3614(5) 0.3485(4) 0.8483(2) 0.0306(12) Uani 1 1 d . . . . .
C9 C 0.4767(5) 0.3347(4) 0.8732(2) 0.0318(12) Uani 1 1 d . . . . .
C10 C 0.5151(5) 0.3724(4) 0.6123(2) 0.0301(12) Uani 1 1 d . . . . .
C11 C 0.6318(5) 0.3664(4) 0.6383(2) 0.0293(11) Uani 1 1 d . . . . .
C12 C 0.6395(5) 0.3824(4) 0.5292(3) 0.0358(13) Uani 1 1 d . . . . .
C13 C 0.4288(6) 0.5855(5) 0.8561(3) 0.0563(19) Uani 1 1 d . . . . .
H13 H 0.457124 0.575143 0.895701 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3082(6) 0.5998(5) 0.8363(3) 0.0581(19) Uani 1 1 d . . . . .
H14 H 0.253540 0.600186 0.862259 0.070 Uiso 1 1 calc R U . . .
C15 C 0.2679(6) 0.6135(4) 0.7789(3) 0.0495(16) Uani 1 1 d . . . . .
H15 H 0.185057 0.622869 0.764736 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3498(5) 0.6136(4) 0.7414(3) 0.0397(14) Uani 1 1 d . . . . .
H16 H 0.321894 0.622759 0.701634 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4707(5) 0.6004(4) 0.7614(2) 0.0337(12) Uani 1 1 d . . . . .
C18 C 0.5628(5) 0.6033(3) 0.7248(2) 0.0312(12) Uani 1 1 d . . . . .
C19 C 0.5338(5) 0.5948(4) 0.6651(2) 0.0385(13) Uani 1 1 d . . . . .
H19 H 0.453024 0.585399 0.646961 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6243(6) 0.6004(4) 0.6324(3) 0.0442(15) Uani 1 1 d . . . . .
H20 H 0.605180 0.594537 0.591939 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7417(6) 0.6143(4) 0.6590(3) 0.0462(16) Uani 1 1 d . . . . .
H21 H 0.803688 0.618262 0.637079 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7674(5) 0.6225(4) 0.7175(3) 0.0399(14) Uani 1 1 d . . . . .
H22 H 0.847841 0.631696 0.736041 0.048 Uiso 1 1 calc R U . . .
C23 C 0.7119(5) 0.6311(4) 0.8117(2) 0.0409(14) Uani 1 1 d . . . . .
H23A H 0.696361 0.695666 0.821430 0.049 Uiso 1 1 calc R U . . .
H23B H 0.798046 0.618070 0.824986 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6375(5) 0.5670(4) 0.8406(2) 0.0451(15) Uani 1 1 d . . . . .
H24A H 0.656014 0.502386 0.832363 0.054 Uiso 1 1 calc R U . . .
H24B H 0.656355 0.576298 0.882566 0.054 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2 S17 2.3119(16) . ?
Au2 S16 2.3175(17) . ?
Au2 S14 2.3235(16) . ?
Au2 S15 2.3291(16) . ?
Au3 S15 2.288(9) . ?
Au3 S14 2.318(10) . ?
Au3 S17 2.353(11) . ?
Au3 S16 2.448(16) . ?
Au1 S6 2.3193(14) . ?
Au1 S4 2.3210(13) . ?
Au1 S7 2.3222(13) . ?
Au1 S5 2.3258(14) . ?
S1 C1 1.648(6) . ?
S2 C1 1.723(7) . ?
S2 C2 1.742(5) . ?
S3 C1 1.735(7) . ?
S3 C3 1.736(5) . ?
S4 C2 1.748(5) . ?
S5 C3 1.750(6) . ?
S6 C4 1.747(5) . ?
S7 C5 1.744(5) . ?
S8 C6 1.724(7) . ?
S8 C4 1.738(5) . ?
S9 C6 1.725(7) . ?
S9 C5 1.739(5) . ?
S10 C6 1.649(6) . ?
S11 C7 1.637(6) . ?
S12 C7 1.725(7) . ?
S12 C8 1.746(5) . ?
S13 C7 1.732(6) . ?
S13 C9 1.748(5) . ?
S14 C8 1.744(5) . ?
S15 C9 1.758(5) . ?
S16 C10 1.752(5) . ?
S17 C11 1.749(5) . ?
S18 C12 1.723(6) . ?
S18 C10 1.746(5) . ?
S19 C12 1.730(6) . ?
S19 C11 1.735(5) . ?
S20 C12 1.639(6) . ?
N1 C22 1.327(7) . ?
N1 C18 1.358(7) . ?
N1 C23 1.469(7) . ?
N2 C13 1.346(7) . ?
N2 C17 1.361(7) . ?
N2 C24 1.485(7) . ?
C2 C3 1.341(8) . ?
C4 C5 1.344(8) . ?
C8 C9 1.337(7) . ?
C10 C11 1.346(7) . ?
C13 C14 1.367(9) . ?
C13 H13 0.9400 . ?
C14 C15 1.359(10) . ?
C14 H14 0.9400 . ?
C15 C16 1.385(9) . ?
C15 H15 0.9400 . ?
C16 C17 1.369(8) . ?
C16 H16 0.9400 . ?
C17 C18 1.461(8) . ?
C18 C19 1.389(7) . ?
C19 C20 1.385(8) . ?
C19 H19 0.9400 . ?
C20 C21 1.369(9) . ?
C20 H20 0.9400 . ?
C21 C22 1.359(8) . ?
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
C23 C24 1.489(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?

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
S17 Au2 S16 91.86(6) . . ?
S17 Au2 S14 175.13(9) . . ?
S16 Au2 S14 89.16(6) . . ?
S17 Au2 S15 87.82(6) . . ?
S16 Au2 S15 176.50(8) . . ?
S14 Au2 S15 91.45(6) . . ?
S15 Au3 S14 92.6(4) . . ?
S15 Au3 S17 87.8(4) . . ?
S14 Au3 S17 165.1(19) . . ?
S15 Au3 S16 157.4(19) . . ?
S14 Au3 S16 86.2(5) . . ?
S17 Au3 S16 87.7(5) . . ?
S6 Au1 S4 88.34(5) . . ?
S6 Au1 S7 91.05(5) . . ?
S4 Au1 S7 179.31(5) . . ?
S6 Au1 S5 179.52(5) . . ?
S4 Au1 S5 91.18(5) . . ?
S7 Au1 S5 89.42(5) . . ?
C1 S2 C2 97.3(3) . . ?
C1 S3 C3 97.1(3) . . ?
C2 S4 Au1 99.47(18) . . ?
C3 S5 Au1 99.55(19) . . ?
C4 S6 Au1 99.67(19) . . ?
C5 S7 Au1 99.69(18) . . ?
C6 S8 C4 96.9(3) . . ?
C6 S9 C5 97.3(3) . . ?
C7 S12 C8 97.0(3) . . ?
C7 S13 C9 96.7(3) . . ?
C8 S14 Au3 96.7(4) . . ?
C8 S14 Au2 99.60(18) . . ?
C9 S15 Au3 97.0(4) . . ?
C9 S15 Au2 99.10(18) . . ?
C10 S16 Au2 99.22(19) . . ?
C10 S16 Au3 99.9(3) . . ?
C11 S17 Au2 99.84(18) . . ?
C11 S17 Au3 102.7(3) . . ?
C12 S18 C10 97.3(3) . . ?
C12 S19 C11 97.0(3) . . ?
C22 N1 C18 122.4(5) . . ?
C22 N1 C23 119.0(5) . . ?
C18 N1 C23 118.6(5) . . ?
C13 N2 C17 122.1(6) . . ?
C13 N2 C24 119.9(5) . . ?
C17 N2 C24 117.9(5) . . ?
S1 C1 S2 123.9(4) . . ?
S1 C1 S3 123.1(4) . . ?
S2 C1 S3 112.8(3) . . ?
C3 C2 S2 116.1(4) . . ?
C3 C2 S4 124.6(4) . . ?
S2 C2 S4 119.3(3) . . ?
C2 C3 S3 116.5(4) . . ?
C2 C3 S5 124.2(4) . . ?
S3 C3 S5 119.3(3) . . ?
C5 C4 S8 116.7(4) . . ?
C5 C4 S6 124.4(4) . . ?
S8 C4 S6 118.9(3) . . ?
C4 C5 S9 115.7(4) . . ?
C4 C5 S7 124.2(4) . . ?
S9 C5 S7 120.0(3) . . ?
S10 C6 S8 123.1(4) . . ?
S10 C6 S9 123.6(4) . . ?
S8 C6 S9 113.3(3) . . ?
S11 C7 S12 122.6(4) . . ?
S11 C7 S13 123.9(4) . . ?
S12 C7 S13 113.5(3) . . ?
C9 C8 S14 124.8(4) . . ?
C9 C8 S12 116.3(4) . . ?
S14 C8 S12 118.9(3) . . ?
C8 C9 S13 116.6(4) . . ?
C8 C9 S15 124.6(4) . . ?
S13 C9 S15 118.8(3) . . ?
C11 C10 S18 115.6(4) . . ?
C11 C10 S16 124.9(4) . . ?
S18 C10 S16 119.5(3) . . ?
C10 C11 S19 116.8(4) . . ?
C10 C11 S17 124.0(4) . . ?
S19 C11 S17 119.2(3) . . ?
S20 C12 S18 124.4(4) . . ?
S20 C12 S19 122.4(3) . . ?
S18 C12 S19 113.3(3) . . ?
N2 C13 C14 120.3(6) . . ?
N2 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.5(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.9(6) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
N2 C17 C16 117.7(5) . . ?
N2 C17 C18 118.3(5) . . ?
C16 C17 C18 123.9(5) . . ?
N1 C18 C19 117.9(5) . . ?
N1 C18 C17 120.0(5) . . ?
C19 C18 C17 122.1(5) . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.9(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.1(6) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
N1 C22 C21 121.0(6) . . ?
N1 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
N1 C23 C24 109.0(5) . . ?
N1 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
N1 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
N2 C24 C23 109.4(5) . . ?
N2 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
N2 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?

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
C2 S2 C1 S1 -179.8(4) . . . . ?
C2 S2 C1 S3 4.3(4) . . . . ?
C3 S3 C1 S1 179.8(4) . . . . ?
C3 S3 C1 S2 -4.3(4) . . . . ?
C1 S2 C2 C3 -2.8(5) . . . . ?
C1 S2 C2 S4 177.7(3) . . . . ?
Au1 S4 C2 C3 8.1(5) . . . . ?
Au1 S4 C2 S2 -172.3(3) . . . . ?
S2 C2 C3 S3 0.1(6) . . . . ?
S4 C2 C3 S3 179.7(3) . . . . ?
S2 C2 C3 S5 178.3(3) . . . . ?
S4 C2 C3 S5 -2.1(7) . . . . ?
C1 S3 C3 C2 2.6(5) . . . . ?
C1 S3 C3 S5 -175.7(3) . . . . ?
Au1 S5 C3 C2 -5.3(5) . . . . ?
Au1 S5 C3 S3 172.9(3) . . . . ?
C6 S8 C4 C5 -2.3(5) . . . . ?
C6 S8 C4 S6 178.6(3) . . . . ?
Au1 S6 C4 C5 5.6(5) . . . . ?
Au1 S6 C4 S8 -175.3(3) . . . . ?
S8 C4 C5 S9 1.0(6) . . . . ?
S6 C4 C5 S9 -180.0(3) . . . . ?
S8 C4 C5 S7 -177.2(3) . . . . ?
S6 C4 C5 S7 1.9(7) . . . . ?
C6 S9 C5 C4 0.9(5) . . . . ?
C6 S9 C5 S7 179.1(3) . . . . ?
Au1 S7 C5 C4 -8.1(5) . . . . ?
Au1 S7 C5 S9 173.8(3) . . . . ?
C4 S8 C6 S10 -178.7(4) . . . . ?
C4 S8 C6 S9 2.8(4) . . . . ?
C5 S9 C6 S10 179.1(4) . . . . ?
C5 S9 C6 S8 -2.4(4) . . . . ?
C8 S12 C7 S11 -178.8(4) . . . . ?
C8 S12 C7 S13 -0.2(4) . . . . ?
C9 S13 C7 S11 178.7(4) . . . . ?
C9 S13 C7 S12 0.2(4) . . . . ?
Au3 S14 C8 C9 -13.1(11) . . . . ?
Au2 S14 C8 C9 -3.4(5) . . . . ?
Au3 S14 C8 S12 165.8(10) . . . . ?
Au2 S14 C8 S12 175.4(3) . . . . ?
C7 S12 C8 C9 0.2(5) . . . . ?
C7 S12 C8 S14 -178.7(4) . . . . ?
S14 C8 C9 S13 178.8(3) . . . . ?
S12 C8 C9 S13 -0.1(6) . . . . ?
S14 C8 C9 S15 -1.6(8) . . . . ?
S12 C8 C9 S15 179.5(3) . . . . ?
C7 S13 C9 C8 0.0(5) . . . . ?
C7 S13 C9 S15 -179.7(3) . . . . ?
Au3 S15 C9 C8 15.4(11) . . . . ?
Au2 S15 C9 C8 5.6(5) . . . . ?
Au3 S15 C9 S13 -165.0(10) . . . . ?
Au2 S15 C9 S13 -174.8(3) . . . . ?
C12 S18 C10 C11 0.1(5) . . . . ?
C12 S18 C10 S16 178.3(3) . . . . ?
Au2 S16 C10 C11 -3.0(5) . . . . ?
Au3 S16 C10 C11 6.3(10) . . . . ?
Au2 S16 C10 S18 179.1(3) . . . . ?
Au3 S16 C10 S18 -171.7(9) . . . . ?
S18 C10 C11 S19 -0.7(6) . . . . ?
S16 C10 C11 S19 -178.7(3) . . . . ?
S18 C10 C11 S17 177.9(3) . . . . ?
S16 C10 C11 S17 -0.1(7) . . . . ?
C12 S19 C11 C10 0.8(5) . . . . ?
C12 S19 C11 S17 -177.8(3) . . . . ?
Au2 S17 C11 C10 3.2(5) . . . . ?
Au3 S17 C11 C10 -6.4(11) . . . . ?
Au2 S17 C11 S19 -178.3(3) . . . . ?
Au3 S17 C11 S19 172.1(10) . . . . ?
C10 S18 C12 S20 -179.9(4) . . . . ?
C10 S18 C12 S19 0.4(4) . . . . ?
C11 S19 C12 S20 179.6(4) . . . . ?
C11 S19 C12 S18 -0.7(4) . . . . ?
C17 N2 C13 C14 -0.2(10) . . . . ?
C24 N2 C13 C14 -177.8(6) . . . . ?
N2 C13 C14 C15 0.8(11) . . . . ?
C13 C14 C15 C16 -0.6(11) . . . . ?
C14 C15 C16 C17 -0.3(10) . . . . ?
C13 N2 C17 C16 -0.7(9) . . . . ?
C24 N2 C17 C16 177.0(5) . . . . ?
C13 N2 C17 C18 177.7(5) . . . . ?
C24 N2 C17 C18 -4.6(8) . . . . ?
C15 C16 C17 N2 0.9(9) . . . . ?
C15 C16 C17 C18 -177.4(5) . . . . ?
C22 N1 C18 C19 -0.8(8) . . . . ?
C23 N1 C18 C19 177.2(5) . . . . ?
C22 N1 C18 C17 -178.8(5) . . . . ?
C23 N1 C18 C17 -0.8(7) . . . . ?
N2 C17 C18 N1 -18.1(8) . . . . ?
C16 C17 C18 N1 160.2(5) . . . . ?
N2 C17 C18 C19 164.0(5) . . . . ?
C16 C17 C18 C19 -17.7(8) . . . . ?
N1 C18 C19 C20 0.5(8) . . . . ?
C17 C18 C19 C20 178.4(5) . . . . ?
C18 C19 C20 C21 -0.2(9) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C18 N1 C22 C21 0.8(9) . . . . ?
C23 N1 C22 C21 -177.2(5) . . . . ?
C20 C21 C22 N1 -0.4(9) . . . . ?
C22 N1 C23 C24 -142.9(5) . . . . ?
C18 N1 C23 C24 39.1(7) . . . . ?
C13 N2 C24 C23 -139.5(6) . . . . ?
C17 N2 C24 C23 42.8(7) . . . . ?
N1 C23 C24 N2 -58.3(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_200K_dark
_database_code_depnum_ccdc_archive 'CCDC 1584712'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito' 'Ehime University'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.224(3)
_cell_length_b                   14.366(4)
_cell_length_c                   23.531(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.582(3)
_cell_angle_gamma                90.0000
_cell_volume                     3729.9(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10167
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      31.34
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.032
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_T_max  0.763

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            60168
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.846
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8993
_reflns_number_gt                8015
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.1230
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8993
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0463P)²+11.3650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.60
_refine_diff_density_min         -2.26
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2A Au 0.00668(5) 0.14892(11) 0.75770(3) 0.02142(18) Uani 0.908(5) 1 d . U P A
1
Au2B Au 0.0018(5) 0.1147(9) 0.7526(3) 0.0171(9) Uani 0.092(5) 1 d . U P A 2
Au1 Au 0.50762(3) 0.12795(2) 0.74783(2) 0.02059(10) Uani 1 1 d . . . . .
S1 S 0.6813(3) 0.1135(3) 0.46759(12) 0.0654(9) Uani 1 1 d . . . . .
S2 S 0.6124(2) 0.21979(18) 0.56539(9) 0.0404(6) Uani 1 1 d . . . . .
S3 S 0.5919(2) 0.01985(18) 0.56470(9) 0.0376(5) Uani 1 1 d . . . . .
S4 S 0.5383(2) 0.24157(15) 0.68135(9) 0.0304(5) Uani 1 1 d . . . . .
S5 S 0.51064(19) 0.01152(14) 0.67975(8) 0.0284(5) Uani 1 1 d . . . . .
S6 S 0.50542(19) 0.24345(14) 0.81675(9) 0.0282(4) Uani 1 1 d . . . . .
S7 S 0.4768(2) 0.01388(15) 0.81340(9) 0.0306(5) Uani 1 1 d . . . . .
S8 S 0.4267(2) 0.23212(17) 0.93281(9) 0.0371(5) Uani 1 1 d . . . . .
S9 S 0.4083(2) 0.03193(18) 0.93077(9) 0.0375(5) Uani 1 1 d . . . . .
S10 S 0.3485(3) 0.1345(2) 1.03132(11) 0.0594(8) Uani 1 1 d . . . . .
S11 S 0.1816(3) 0.1570(2) 0.47751(12) 0.0605(8) Uani 1 1 d . . . . .
S12 S -0.0069(2) 0.1733(2) 0.55113(10) 0.0433(6) Uani 1 1 d . . . . .
S13 S 0.2433(2) 0.14226(17) 0.60504(10) 0.0369(5) Uani 1 1 d . . . . .
S14 S -0.09657(19) 0.18002(17) 0.66444(9) 0.0339(5) Uani 1 1 d . . . . .
S15 S 0.19099(18) 0.14079(16) 0.72597(9) 0.0304(5) Uani 1 1 d . . . . .
S16 S -0.17977(18) 0.14219(16) 0.78654(9) 0.0316(5) Uani 1 1 d . . . . .
S17 S 0.10913(18) 0.12767(17) 0.85199(9) 0.0329(5) Uani 1 1 d . . . . .
S18 S -0.23939(18) 0.13016(16) 0.90579(9) 0.0326(5) Uani 1 1 d . . . . .
S19 S 0.01067(19) 0.11550(18) 0.96308(9) 0.0373(6) Uani 1 1 d . . . . .
S20 S -0.1854(2) 0.1087(2) 1.03291(11) 0.0455(6) Uani 1 1 d . . . . .
N1 N 0.1814(6) 0.3833(5) 0.7500(3) 0.0300(16) Uani 1 1 d . . . . .
N2 N 0.0084(7) 0.4163(6) 0.8199(3) 0.0394(19) Uani 1 1 d . . . . .
C1 C 0.6350(8) 0.1174(7) 0.5299(4) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.5653(7) 0.1705(6) 0.6250(3) 0.0283(18) Uani 1 1 d . . . . .
C3 C 0.5551(7) 0.0772(6) 0.6246(3) 0.0262(18) Uani 1 1 d . . . . .
C4 C 0.4590(7) 0.1766(6) 0.8710(3) 0.0280(18) Uani 1 1 d . . . . .
C5 C 0.4498(7) 0.0843(6) 0.8696(3) 0.0256(17) Uani 1 1 d . . . . .
C6 C 0.3915(8) 0.1319(7) 0.9675(4) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.1397(9) 0.1568(7) 0.5414(4) 0.038(2) Uani 1 1 d . . . . .
C8 C 0.1392(7) 0.1527(6) 0.6513(3) 0.0294(19) Uani 1 1 d . . . . .
C9 C 0.0231(8) 0.1671(6) 0.6267(3) 0.0301(19) Uani 1 1 d . . . . .
C10 C -0.0139(7) 0.1272(6) 0.8876(3) 0.0264(18) Uani 1 1 d . . . . .
C11 C -0.1302(7) 0.1343(5) 0.8616(3) 0.0236(17) Uani 1 1 d . . . . .
C12 C -0.1397(8) 0.1171(6) 0.9706(4) 0.0303(19) Uani 1 1 d . . . . .
C13 C 0.2675(8) 0.3770(6) 0.7178(4) 0.036(2) Uani 1 1 d . . . . .
H13 H 0.3490 0.3662 0.7362 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2407(9) 0.3859(6) 0.6593(4) 0.040(2) Uani 1 1 d . . . . .
H14 H 0.3029 0.3816 0.6369 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1238(9) 0.4009(7) 0.6331(4) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.1047 0.4079 0.5923 0.049 Uiso 1 1 calc R U . . .
C16 C 0.0333(8) 0.4059(6) 0.6650(4) 0.035(2) Uani 1 1 d . . . . .
H16 H -0.0485 0.4153 0.6466 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0637(8) 0.3968(6) 0.7249(4) 0.0283(18) Uani 1 1 d . . . . .
C18 C -0.0291(7) 0.4012(6) 0.7614(3) 0.0256(17) Uani 1 1 d . . . . .
C19 C -0.1519(8) 0.3862(6) 0.7412(4) 0.033(2) Uani 1 1 d . . . . .
H19 H -0.1804 0.3750 0.7013 0.040 Uiso 1 1 calc R U . . .
C20 C -0.2333(9) 0.3874(6) 0.7791(5) 0.042(2) Uani 1 1 d . . . . .
H20 H -0.3174 0.3786 0.7649 0.050 Uiso 1 1 calc R U . . .
C21 C -0.1927(9) 0.4013(8) 0.8366(5) 0.051(3) Uani 1 1 d . . . . .
H21 H -0.2481 0.4008 0.8626 0.061 Uiso 1 1 calc R U . . .
C22 C -0.0712(9) 0.4160(7) 0.8571(4) 0.047(3) Uani 1 1 d . . . . .
H22 H -0.0430 0.4260 0.8972 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1380(8) 0.4355(7) 0.8411(4) 0.041(2) Uani 1 1 d . . . . .
H23A H 0.1572 0.4278 0.8836 0.050 Uiso 1 1 calc R U . . .
H23B H 0.1569 0.5004 0.8317 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2133(8) 0.3688(6) 0.8127(4) 0.033(2) Uani 1 1 d . . . . .
H24A H 0.3007 0.3809 0.8264 0.040 Uiso 1 1 calc R U . . .
H24B H 0.1959 0.3038 0.8225 0.040 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2A S16 2.318(2) . ?
Au2A S17 2.324(2) . ?
Au2A S15 2.328(2) . ?
Au2A S14 2.329(2) . ?
Au2B S15 2.352(6) . ?
Au2B S16 2.354(6) . ?
Au2B S14 2.359(6) . ?
Au2B S17 2.433(7) . ?
Au1 S7 2.320(2) . ?
Au1 S5 2.321(2) . ?
Au1 S6 2.324(2) . ?
Au1 S4 2.330(2) . ?
S1 C1 1.644(9) . ?
S2 C1 1.732(10) . ?
S2 C2 1.739(8) . ?
S3 C1 1.736(10) . ?
S3 C3 1.746(8) . ?
S4 C2 1.743(8) . ?
S5 C3 1.750(8) . ?
S6 C4 1.751(8) . ?
S7 C5 1.735(8) . ?
S8 C6 1.737(10) . ?
S8 C4 1.755(8) . ?
S9 C6 1.704(10) . ?
S9 C5 1.761(7) . ?
S10 C6 1.660(9) . ?
S11 C7 1.656(9) . ?
S12 C7 1.719(9) . ?
S12 C9 1.751(8) . ?
S13 C7 1.731(10) . ?
S13 C8 1.743(8) . ?
S14 C9 1.751(8) . ?
S15 C8 1.755(8) . ?
S16 C11 1.755(8) . ?
S17 C10 1.743(8) . ?
S18 C12 1.729(9) . ?
S18 C11 1.748(8) . ?
S19 C12 1.729(9) . ?
S19 C10 1.754(8) . ?
S20 C12 1.644(9) . ?
N1 C13 1.335(11) . ?
N1 C17 1.358(10) . ?
N1 C24 1.469(10) . ?
N2 C22 1.361(11) . ?
N2 C18 1.380(10) . ?
N2 C23 1.474(11) . ?
C2 C3 1.345(12) . ?
C4 C5 1.330(12) . ?
C8 C9 1.341(11) . ?
C10 C11 1.340(11) . ?
C13 C14 1.361(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.360(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.468(11) . ?
C18 C19 1.391(11) . ?
C19 C20 1.389(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.359(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(13) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.512(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
S16 Au2A S17 91.73(8) . . ?
S16 Au2A S15 174.48(12) . . ?
S17 Au2A S15 89.23(8) . . ?
S16 Au2A S14 87.94(8) . . ?
S17 Au2A S14 176.45(11) . . ?
S15 Au2A S14 91.44(8) . . ?
S15 Au2B S16 160.7(6) . . ?
S15 Au2B S14 90.1(2) . . ?
S16 Au2B S14 86.4(2) . . ?
S15 Au2B S17 86.1(2) . . ?
S16 Au2B S17 88.2(2) . . ?
S14 Au2B S17 152.2(6) . . ?
S7 Au1 S5 88.44(8) . . ?
S7 Au1 S6 91.04(8) . . ?
S5 Au1 S6 179.40(8) . . ?
S7 Au1 S4 179.51(7) . . ?
S5 Au1 S4 91.08(8) . . ?
S6 Au1 S4 89.44(8) . . ?
C1 S2 C2 97.8(4) . . ?
C1 S3 C3 97.3(4) . . ?
C2 S4 Au1 99.7(3) . . ?
C3 S5 Au1 99.5(3) . . ?
C4 S6 Au1 99.2(3) . . ?
C5 S7 Au1 99.4(3) . . ?
C6 S8 C4 96.5(4) . . ?
C6 S9 C5 97.2(4) . . ?
C7 S12 C9 96.7(4) . . ?
C7 S13 C8 96.3(4) . . ?
C9 S14 Au2A 99.3(3) . . ?
C9 S14 Au2B 97.2(3) . . ?
C8 S15 Au2A 99.5(3) . . ?
C8 S15 Au2B 97.7(3) . . ?
C11 S16 Au2A 99.3(3) . . ?
C11 S16 Au2B 101.3(3) . . ?
C10 S17 Au2A 99.4(3) . . ?
C10 S17 Au2B 99.5(3) . . ?
C12 S18 C11 96.8(4) . . ?
C12 S19 C10 97.3(4) . . ?
C13 N1 C17 120.8(7) . . ?
C13 N1 C24 119.5(7) . . ?
C17 N1 C24 119.6(7) . . ?
C22 N2 C18 121.7(8) . . ?
C22 N2 C23 120.5(8) . . ?
C18 N2 C23 117.9(7) . . ?
S1 C1 S2 123.8(6) . . ?
S1 C1 S3 123.6(6) . . ?
S2 C1 S3 112.3(5) . . ?
C3 C2 S2 116.0(6) . . ?
C3 C2 S4 124.3(6) . . ?
S2 C2 S4 119.7(5) . . ?
C2 C3 S3 116.4(6) . . ?
C2 C3 S5 124.5(6) . . ?
S3 C3 S5 119.1(5) . . ?
C5 C4 S6 124.1(6) . . ?
C5 C4 S8 116.6(6) . . ?
S6 C4 S8 119.3(5) . . ?
C4 C5 S7 125.2(6) . . ?
C4 C5 S9 115.9(6) . . ?
S7 C5 S9 118.9(5) . . ?
S10 C6 S9 123.7(6) . . ?
S10 C6 S8 122.4(6) . . ?
S9 C6 S8 113.8(5) . . ?
S11 C7 S12 123.9(6) . . ?
S11 C7 S13 121.9(6) . . ?
S12 C7 S13 114.1(5) . . ?
C9 C8 S13 117.0(6) . . ?
C9 C8 S15 124.3(6) . . ?
S13 C8 S15 118.7(5) . . ?
C8 C9 S14 125.0(6) . . ?
C8 C9 S12 115.9(6) . . ?
S14 C9 S12 119.1(5) . . ?
C11 C10 S17 124.9(6) . . ?
C11 C10 S19 115.4(6) . . ?
S17 C10 S19 119.7(5) . . ?
C10 C11 S18 117.1(6) . . ?
C10 C11 S16 124.5(6) . . ?
S18 C11 S16 118.3(4) . . ?
S20 C12 S18 122.5(5) . . ?
S20 C12 S19 124.1(5) . . ?
S18 C12 S19 113.4(5) . . ?
N1 C13 C14 121.2(8) . . ?
N1 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 119.2(9) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.7(9) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 118.7(8) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N1 C17 C16 119.3(8) . . ?
N1 C17 C18 119.4(7) . . ?
C16 C17 C18 121.3(8) . . ?
N2 C18 C19 117.8(8) . . ?
N2 C18 C17 118.1(7) . . ?
C19 C18 C17 124.0(8) . . ?
C20 C19 C18 120.5(9) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.0(9) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.1(9) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N2 C22 C21 120.0(9) . . ?
N2 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N2 C23 C24 109.2(7) . . ?
N2 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
N2 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
N1 C24 C23 107.5(7) . . ?
N1 C24 H24A 110.2 . . ?
C23 C24 H24A 110.2 . . ?
N1 C24 H24B 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?

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
C2 S2 C1 S1 179.7(6) . . . . ?
C2 S2 C1 S3 4.5(6) . . . . ?
C3 S3 C1 S1 -179.5(6) . . . . ?
C3 S3 C1 S2 -4.3(5) . . . . ?
C1 S2 C2 C3 -3.1(7) . . . . ?
C1 S2 C2 S4 175.3(5) . . . . ?
Au1 S4 C2 C3 5.9(7) . . . . ?
Au1 S4 C2 S2 -172.4(4) . . . . ?
S2 C2 C3 S3 0.6(9) . . . . ?
S4 C2 C3 S3 -177.8(4) . . . . ?
S2 C2 C3 S5 179.4(4) . . . . ?
S4 C2 C3 S5 1.1(11) . . . . ?
C1 S3 C3 C2 2.3(7) . . . . ?
C1 S3 C3 S5 -176.6(5) . . . . ?
Au1 S5 C3 C2 -7.4(7) . . . . ?
Au1 S5 C3 S3 171.5(4) . . . . ?
Au1 S6 C4 C5 8.6(7) . . . . ?
Au1 S6 C4 S8 -173.7(4) . . . . ?
C6 S8 C4 C5 -0.9(7) . . . . ?
C6 S8 C4 S6 -178.8(5) . . . . ?
S6 C4 C5 S7 -2.3(11) . . . . ?
S8 C4 C5 S7 179.9(4) . . . . ?
S6 C4 C5 S9 177.0(5) . . . . ?
S8 C4 C5 S9 -0.8(9) . . . . ?
Au1 S7 C5 C4 -5.6(7) . . . . ?
Au1 S7 C5 S9 175.2(4) . . . . ?
C6 S9 C5 C4 2.1(7) . . . . ?
C6 S9 C5 S7 -178.6(5) . . . . ?
C5 S9 C6 S10 178.6(6) . . . . ?
C5 S9 C6 S8 -2.6(6) . . . . ?
C4 S8 C6 S10 -178.9(6) . . . . ?
C4 S8 C6 S9 2.3(6) . . . . ?
C9 S12 C7 S11 -178.5(6) . . . . ?
C9 S12 C7 S13 0.2(6) . . . . ?
C8 S13 C7 S11 178.5(6) . . . . ?
C8 S13 C7 S12 -0.2(6) . . . . ?
C7 S13 C8 C9 0.2(8) . . . . ?
C7 S13 C8 S15 178.4(5) . . . . ?
Au2A S15 C8 C9 3.0(8) . . . . ?
Au2B S15 C8 C9 15.4(9) . . . . ?
Au2A S15 C8 S13 -175.1(4) . . . . ?
Au2B S15 C8 S13 -162.7(5) . . . . ?
S13 C8 C9 S14 -179.8(5) . . . . ?
S15 C8 C9 S14 2.1(12) . . . . ?
S13 C8 C9 S12 -0.1(10) . . . . ?
S15 C8 C9 S12 -178.2(5) . . . . ?
Au2A S14 C9 C8 -5.8(8) . . . . ?
Au2B S14 C9 C8 -18.1(9) . . . . ?
Au2A S14 C9 S12 174.5(4) . . . . ?
Au2B S14 C9 S12 162.2(5) . . . . ?
C7 S12 C9 C8 -0.1(8) . . . . ?
C7 S12 C9 S14 179.7(5) . . . . ?
Au2A S17 C10 C11 2.2(8) . . . . ?
Au2B S17 C10 C11 -9.9(8) . . . . ?
Au2A S17 C10 S19 -178.6(4) . . . . ?
Au2B S17 C10 S19 169.3(5) . . . . ?
C12 S19 C10 C11 0.7(7) . . . . ?
C12 S19 C10 S17 -178.5(5) . . . . ?
S17 C10 C11 S18 178.8(5) . . . . ?
S19 C10 C11 S18 -0.4(9) . . . . ?
S17 C10 C11 S16 1.8(11) . . . . ?
S19 C10 C11 S16 -177.4(4) . . . . ?
C12 S18 C11 C10 -0.1(7) . . . . ?
C12 S18 C11 S16 177.1(5) . . . . ?
Au2A S16 C11 C10 -4.6(8) . . . . ?
Au2B S16 C11 C10 7.8(8) . . . . ?
Au2A S16 C11 S18 178.4(4) . . . . ?
Au2B S16 C11 S18 -169.1(5) . . . . ?
C11 S18 C12 S20 179.8(5) . . . . ?
C11 S18 C12 S19 0.6(5) . . . . ?
C10 S19 C12 S20 -179.9(6) . . . . ?
C10 S19 C12 S18 -0.8(5) . . . . ?
C17 N1 C13 C14 1.4(13) . . . . ?
C24 N1 C13 C14 177.0(8) . . . . ?
N1 C13 C14 C15 -0.4(14) . . . . ?
C13 C14 C15 C16 -0.8(15) . . . . ?
C14 C15 C16 C17 1.0(14) . . . . ?
C13 N1 C17 C16 -1.2(12) . . . . ?
C24 N1 C17 C16 -176.8(8) . . . . ?
C13 N1 C17 C18 178.6(7) . . . . ?
C24 N1 C17 C18 3.0(11) . . . . ?
C15 C16 C17 N1 0.0(13) . . . . ?
C15 C16 C17 C18 -179.8(8) . . . . ?
C22 N2 C18 C19 0.4(13) . . . . ?
C23 N2 C18 C19 -177.9(8) . . . . ?
C22 N2 C18 C17 -176.2(8) . . . . ?
C23 N2 C18 C17 5.5(11) . . . . ?
N1 C17 C18 N2 16.9(11) . . . . ?
C16 C17 C18 N2 -163.3(8) . . . . ?
N1 C17 C18 C19 -159.4(8) . . . . ?
C16 C17 C18 C19 20.3(12) . . . . ?
N2 C18 C19 C20 0.6(12) . . . . ?
C17 C18 C19 C20 177.0(8) . . . . ?
C18 C19 C20 C21 -1.5(14) . . . . ?
C19 C20 C21 C22 1.3(16) . . . . ?
C18 N2 C22 C21 -0.6(15) . . . . ?
C23 N2 C22 C21 177.7(9) . . . . ?
C20 C21 C22 N2 -0.3(16) . . . . ?
C22 N2 C23 C24 137.6(9) . . . . ?
C18 N2 C23 C24 -44.0(11) . . . . ?
C13 N1 C24 C23 143.4(8) . . . . ?
C17 N1 C24 C23 -41.0(10) . . . . ?
N2 C23 C24 N1 59.6(9) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_225K_dark
_database_code_depnum_ccdc_archive 'CCDC 1584711'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito' 'Ehime University'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.236(4)
_cell_length_b                   14.386(5)
_cell_length_c                   23.509(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.431(4)
_cell_angle_gamma                90.0000
_cell_volume                     3737(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9181
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      31.25
_cell_measurement_temperature    225
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.014
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_T_max  0.763

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      225
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            29520
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.260
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8984
_reflns_number_gt                6698
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1422
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8984
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0585P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.73
_refine_diff_density_min         -2.22
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.99244(3) 0.12778(3) 0.75230(2) 0.02345(13) Uani 1 1 d . . . . .
Au2A Au 0.49363(6) 0.14822(12) 0.74227(3) 0.0243(2) Uani 0.911(5) 1 d . U P A 1
Au2B Au 0.4983(6) 0.1131(10) 0.7477(3) 0.0212(10) Uani 0.089(5) 1 d . U P A 2
S1 S 0.8182(3) 0.1135(3) 1.03254(15) 0.0710(12) Uani 1 1 d . . . . .
S2 S 0.8879(3) 0.2197(2) 0.93467(12) 0.0456(8) Uani 1 1 d . . . . .
S3 S 0.9080(2) 0.0201(2) 0.93552(11) 0.0402(7) Uani 1 1 d . . . . .
S4 S 0.9615(3) 0.24128(18) 0.81890(11) 0.0354(6) Uani 1 1 d . . . . .
S5 S 0.9893(2) 0.01151(18) 0.82035(11) 0.0338(6) Uani 1 1 d . . . . .
S6 S 0.9948(2) 0.24305(18) 0.68356(11) 0.0320(6) Uani 1 1 d . . . . .
S7 S 1.0232(2) 0.01366(18) 0.68662(11) 0.0348(6) Uani 1 1 d . . . . .
S8 S 1.0730(3) 0.2317(2) 0.56729(11) 0.0423(7) Uani 1 1 d . . . . .
S9 S 1.0917(2) 0.0320(2) 0.56955(12) 0.0422(7) Uani 1 1 d . . . . .
S10 S 1.1516(4) 0.1345(3) 0.46866(14) 0.0661(11) Uani 1 1 d . . . . .
S11 S 0.3176(4) 0.1556(3) 1.02205(15) 0.0695(11) Uani 1 1 d . . . . .
S12 S 0.5071(3) 0.1718(2) 0.94885(13) 0.0487(8) Uani 1 1 d . . . . .
S13 S 0.2575(3) 0.1418(2) 0.89511(13) 0.0412(7) Uani 1 1 d . . . . .
S14 S 0.5970(2) 0.1788(2) 0.83570(12) 0.0389(7) Uani 1 1 d . . . . .
S15 S 0.3096(2) 0.14066(19) 0.77422(11) 0.0334(6) Uani 1 1 d . . . . .
S16 S 0.6799(2) 0.14200(19) 0.71330(12) 0.0345(6) Uani 1 1 d . . . . .
S17 S 0.3912(2) 0.1273(2) 0.64804(11) 0.0374(7) Uani 1 1 d . . . . .
S18 S 0.7390(2) 0.1302(2) 0.59401(12) 0.0372(7) Uani 1 1 d . . . . .
S19 S 0.4900(2) 0.1160(2) 0.53708(12) 0.0420(7) Uani 1 1 d . . . . .
S20 S 0.6854(3) 0.1093(2) 0.46735(13) 0.0502(9) Uani 1 1 d . . . . .
N1 N 0.5074(8) -0.0869(7) 0.8190(4) 0.045(2) Uani 1 1 d . . . . .
N2 N 0.6800(8) -0.1175(6) 0.7493(4) 0.034(2) Uani 1 1 d . . . . .
C1 C 0.8656(10) 0.1174(8) 0.9702(5) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.9351(9) 0.1710(8) 0.8754(4) 0.036(3) Uani 1 1 d . . . . .
C3 C 0.9445(8) 0.0763(7) 0.8753(4) 0.029(2) Uani 1 1 d . . . . .
C4 C 1.0406(8) 0.1773(8) 0.6286(4) 0.032(2) Uani 1 1 d . . . . .
C5 C 1.0525(9) 0.0844(7) 0.6303(4) 0.033(2) Uani 1 1 d . . . . .
C6 C 1.1082(10) 0.1324(8) 0.5322(4) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.3604(10) 0.1566(8) 0.9589(5) 0.044(3) Uani 1 1 d . . . . .
C8 C 0.4758(10) 0.1654(7) 0.8734(4) 0.034(2) Uani 1 1 d . . . . .
C9 C 0.3611(9) 0.1530(7) 0.8482(4) 0.033(2) Uani 1 1 d . . . . .
C10 C 0.6307(8) 0.1337(7) 0.6382(4) 0.027(2) Uani 1 1 d . . . . .
C11 C 0.5155(9) 0.1280(7) 0.6126(4) 0.029(2) Uani 1 1 d . . . . .
C12 C 0.6406(9) 0.1186(7) 0.5301(4) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.4284(12) -0.0852(9) 0.8569(5) 0.056(4) Uani 1 1 d . . . . .
H13 H 0.4572 -0.0745 0.8965 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3074(12) -0.0991(9) 0.8373(5) 0.055(4) Uani 1 1 d . . . . .
H14 H 0.2527 -0.0985 0.8632 0.066 Uiso 1 1 calc R U . . .
C15 C 0.2663(11) -0.1141(7) 0.7782(6) 0.045(3) Uani 1 1 d . . . . .
H15 H 0.1836 -0.1243 0.7639 0.054 Uiso 1 1 calc R U . . .
C16 C 0.3474(10) -0.1139(7) 0.7415(5) 0.039(3) Uani 1 1 d . . . . .
H16 H 0.3194 -0.1245 0.7019 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4692(10) -0.0984(7) 0.7607(4) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.5637(9) -0.1034(7) 0.7242(5) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.5320(10) -0.0949(7) 0.6641(4) 0.041(3) Uani 1 1 d . . . . .
H19 H 0.4511 -0.0864 0.6458 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6243(11) -0.0995(8) 0.6331(5) 0.045(3) Uani 1 1 d . . . . .
H20 H 0.6069 -0.0919 0.5927 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7419(10) -0.1151(7) 0.6601(5) 0.042(3) Uani 1 1 d . . . . .
H21 H 0.8035 -0.1196 0.6380 0.051 Uiso 1 1 calc R U . . .
C22 C 0.7692(10) -0.1239(7) 0.7180(5) 0.036(3) Uani 1 1 d . . . . .
H22 H 0.8495 -0.1344 0.7365 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7114(9) -0.1315(7) 0.8131(4) 0.038(3) Uani 1 1 d . . . . .
H23A H 0.6947 -0.1958 0.8230 0.046 Uiso 1 1 calc R U . . .
H23B H 0.7976 -0.1189 0.8268 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6363(10) -0.0661(8) 0.8410(4) 0.044(3) Uani 1 1 d . . . . .
H24A H 0.6545 -0.0736 0.8831 0.053 Uiso 1 1 calc R U . . .
H24B H 0.6543 -0.0017 0.8317 0.053 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 S6 2.319(3) . ?
Au1 S5 2.319(3) . ?
Au1 S7 2.322(3) . ?
Au1 S4 2.331(3) . ?
Au2A S16 2.317(3) . ?
Au2A S17 2.324(3) . ?
Au2A S15 2.327(3) . ?
Au2A S14 2.333(3) . ?
Au2B S15 2.350(7) . ?
Au2B S14 2.361(7) . ?
Au2B S16 2.363(7) . ?
Au2B S17 2.440(8) . ?
S1 C1 1.648(11) . ?
S2 C2 1.727(10) . ?
S2 C1 1.732(12) . ?
S3 C1 1.730(11) . ?
S3 C3 1.743(9) . ?
S4 C2 1.737(11) . ?
S5 C3 1.739(10) . ?
S6 C4 1.753(10) . ?
S7 C5 1.748(11) . ?
S8 C6 1.730(11) . ?
S8 C4 1.735(10) . ?
S9 C6 1.717(12) . ?
S9 C5 1.741(10) . ?
S10 C6 1.654(10) . ?
S11 C7 1.642(12) . ?
S12 C7 1.721(11) . ?
S12 C8 1.747(10) . ?
S13 C7 1.733(12) . ?
S13 C9 1.749(9) . ?
S14 C8 1.765(11) . ?
S15 C9 1.741(10) . ?
S16 C10 1.755(9) . ?
S17 C11 1.752(10) . ?
S18 C12 1.705(10) . ?
S18 C10 1.739(10) . ?
S19 C12 1.730(11) . ?
S19 C11 1.754(10) . ?
S20 C12 1.648(10) . ?
N1 C13 1.367(14) . ?
N1 C17 1.371(13) . ?
N1 C24 1.478(13) . ?
N2 C22 1.349(13) . ?
N2 C18 1.348(13) . ?
N2 C23 1.492(12) . ?
C2 C3 1.366(15) . ?
C4 C5 1.342(14) . ?
C8 C9 1.329(14) . ?
C10 C11 1.328(13) . ?
C13 C14 1.368(16) . ?
C14 C15 1.401(16) . ?
C15 C16 1.364(15) . ?
C16 C17 1.379(14) . ?
C17 C18 1.483(14) . ?
C18 C19 1.397(13) . ?
C19 C20 1.374(14) . ?
C20 C21 1.377(15) . ?
C21 C22 1.346(14) . ?
C23 C24 1.492(13) . ?

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
S6 Au1 S5 179.45(9) . . ?
S6 Au1 S7 91.16(10) . . ?
S5 Au1 S7 88.37(10) . . ?
S6 Au1 S4 89.37(10) . . ?
S5 Au1 S4 91.10(10) . . ?
S7 Au1 S4 179.47(9) . . ?
S16 Au2A S17 91.86(10) . . ?
S16 Au2A S15 174.82(14) . . ?
S17 Au2A S15 89.20(9) . . ?
S16 Au2A S14 87.81(10) . . ?
S17 Au2A S14 176.53(14) . . ?
S15 Au2A S14 91.43(10) . . ?
S15 Au2B S14 90.2(3) . . ?
S15 Au2B S16 159.6(7) . . ?
S14 Au2B S16 86.1(3) . . ?
S15 Au2B S17 85.9(3) . . ?
S14 Au2B S17 151.6(7) . . ?
S16 Au2B S17 87.9(3) . . ?
C2 S2 C1 97.9(6) . . ?
C1 S3 C3 97.6(5) . . ?
C2 S4 Au1 99.9(4) . . ?
C3 S5 Au1 99.7(3) . . ?
C4 S6 Au1 99.8(4) . . ?
C5 S7 Au1 99.4(3) . . ?
C6 S8 C4 97.1(5) . . ?
C6 S9 C5 97.0(5) . . ?
C7 S12 C8 96.4(6) . . ?
C7 S13 C9 96.8(5) . . ?
C8 S14 Au2A 98.9(3) . . ?
C8 S14 Au2B 96.5(4) . . ?
C9 S15 Au2A 99.4(3) . . ?
C9 S15 Au2B 97.5(4) . . ?
C10 S16 Au2A 99.3(3) . . ?
C10 S16 Au2B 101.4(4) . . ?
C11 S17 Au2A 98.8(4) . . ?
C11 S17 Au2B 99.2(4) . . ?
C12 S18 C10 96.8(5) . . ?
C12 S19 C11 96.4(5) . . ?
C13 N1 C17 122.1(10) . . ?
C13 N1 C24 118.6(10) . . ?
C17 N1 C24 118.9(9) . . ?
C22 N2 C18 121.9(9) . . ?
C22 N2 C23 118.4(9) . . ?
C18 N2 C23 119.7(9) . . ?
S1 C1 S3 123.5(8) . . ?
S1 C1 S2 123.8(7) . . ?
S3 C1 S2 112.6(6) . . ?
C3 C2 S2 116.2(8) . . ?
C3 C2 S4 123.7(7) . . ?
S2 C2 S4 120.0(7) . . ?
C2 C3 S5 124.7(7) . . ?
C2 C3 S3 115.5(7) . . ?
S5 C3 S3 119.8(6) . . ?
C5 C4 S8 116.1(8) . . ?
C5 C4 S6 123.8(8) . . ?
S8 C4 S6 120.2(7) . . ?
C4 C5 S9 116.4(8) . . ?
C4 C5 S7 124.8(8) . . ?
S9 C5 S7 118.7(6) . . ?
S10 C6 S9 123.6(7) . . ?
S10 C6 S8 123.1(7) . . ?
S9 C6 S8 113.3(6) . . ?
S11 C7 S12 124.7(7) . . ?
S11 C7 S13 121.5(7) . . ?
S12 C7 S13 113.7(7) . . ?
C9 C8 S12 117.4(8) . . ?
C9 C8 S14 124.5(8) . . ?
S12 C8 S14 118.2(6) . . ?
C8 C9 S15 125.3(8) . . ?
C8 C9 S13 115.8(8) . . ?
S15 C9 S13 118.8(6) . . ?
C11 C10 S18 117.2(7) . . ?
C11 C10 S16 124.4(8) . . ?
S18 C10 S16 118.4(5) . . ?
C10 C11 S17 125.4(8) . . ?
C10 C11 S19 115.7(7) . . ?
S17 C11 S19 118.9(6) . . ?
S20 C12 S18 122.8(6) . . ?
S20 C12 S19 123.1(6) . . ?
S18 C12 S19 114.0(6) . . ?
N1 C13 C14 120.0(12) . . ?
C13 C14 C15 119.1(11) . . ?
C16 C15 C14 119.3(12) . . ?
C15 C16 C17 122.1(12) . . ?
N1 C17 C16 117.3(10) . . ?
N1 C17 C18 117.2(10) . . ?
C16 C17 C18 125.1(10) . . ?
N2 C18 C19 120.4(10) . . ?
N2 C18 C17 119.5(10) . . ?
C19 C18 C17 120.1(10) . . ?
C20 C19 C18 117.0(11) . . ?
C19 C20 C21 121.1(11) . . ?
C22 C21 C20 120.4(10) . . ?
C21 C22 N2 119.2(10) . . ?
C24 C23 N2 107.9(8) . . ?
N1 C24 C23 108.4(9) . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150K_dark
_database_code_depnum_ccdc_archive 'CCDC 1584713'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito' 'Ehime University'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.223(3)
_cell_length_b                   14.340(4)
_cell_length_c                   23.504(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.713(4)
_cell_angle_gamma                90.0000
_cell_volume                     3716.7(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10811
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      31.21
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.064
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_T_max  0.762

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            58153
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.265
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8960
_reflns_number_gt                8081
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1213
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8960
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0400P)²+27.2908P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.64
_refine_diff_density_min         -2.12
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2A Au 1.00701(4) 0.14970(10) 0.25762(2) 0.01668(17) Uani 0.916(4) 1 d . U P A
1
Au2B Au 1.0019(5) 0.1139(9) 0.2524(3) 0.0131(9) Uani 0.084(4) 1 d . U P A 2
Au1 Au 0.50750(3) 0.12828(2) 0.24802(2) 0.01565(10) Uani 1 1 d . . . . .
S1 S 0.3488(3) 0.1343(2) 0.53184(11) 0.0463(7) Uani 1 1 d . . . . .
S2 S 0.4273(2) 0.23253(18) 0.43320(9) 0.0302(5) Uani 1 1 d . . . . .
S3 S 0.4085(2) 0.03163(18) 0.43083(9) 0.0292(5) Uani 1 1 d . . . . .
S4 S 0.5057(2) 0.24392(15) 0.31722(9) 0.0223(4) Uani 1 1 d . . . . .
S5 S 0.4773(2) 0.01383(15) 0.31356(9) 0.0240(5) Uani 1 1 d . . . . .
S6 S 0.5377(2) 0.24222(15) 0.18159(9) 0.0240(5) Uani 1 1 d . . . . .
S7 S 0.5096(2) 0.01139(15) 0.17971(9) 0.0227(4) Uani 1 1 d . . . . .
S8 S 0.6118(2) 0.22081(18) 0.06539(9) 0.0319(5) Uani 1 1 d . . . . .
S9 S 0.5912(2) 0.02011(18) 0.06466(9) 0.0299(5) Uani 1 1 d . . . . .
S10 S 0.6814(3) 0.1139(3) -0.03231(11) 0.0523(8) Uani 1 1 d . . . . .
S11 S 0.8142(2) 0.1079(2) 0.53273(10) 0.0356(6) Uani 1 1 d . . . . .
S12 S 1.0110(2) 0.11483(18) 0.46321(9) 0.0298(5) Uani 1 1 d . . . . .
S13 S 0.76043(19) 0.13004(16) 0.40543(9) 0.0247(5) Uani 1 1 d . . . . .
S14 S 1.11012(19) 0.12829(17) 0.35241(9) 0.0252(5) Uani 1 1 d . . . . .
S15 S 0.82032(18) 0.14306(17) 0.28619(9) 0.0250(5) Uani 1 1 d . . . . .
S16 S 1.19169(19) 0.14175(16) 0.22623(9) 0.0240(5) Uani 1 1 d . . . . .
S17 S 0.90355(19) 0.18201(17) 0.16410(9) 0.0261(5) Uani 1 1 d . . . . .
S18 S 1.2436(2) 0.14319(17) 0.10495(10) 0.0285(5) Uani 1 1 d . . . . .
S19 S 0.9925(2) 0.1753(2) 0.05080(10) 0.0336(6) Uani 1 1 d . . . . .
S20 S 1.1810(3) 0.1583(2) -0.02285(11) 0.0467(7) Uani 1 1 d . . . . .
N1 N 0.8188(6) -0.1168(5) 0.2495(3) 0.0215(15) Uani 1 1 d . . . . .
N2 N 0.9919(7) -0.0826(5) 0.1795(3) 0.0288(17) Uani 1 1 d . . . . .
C1 C 0.3892(9) 0.1330(7) 0.4677(4) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.4492(7) 0.0841(6) 0.3701(3) 0.0186(16) Uani 1 1 d . . . . .
C3 C 0.4596(7) 0.1768(6) 0.3716(3) 0.0208(17) Uani 1 1 d . . . . .
C4 C 0.5550(7) 0.0778(6) 0.1246(3) 0.0210(17) Uani 1 1 d . . . . .
C5 C 0.5646(7) 0.1708(6) 0.1246(3) 0.0206(18) Uani 1 1 d . . . . .
C6 C 0.6342(8) 0.1177(7) 0.0302(4) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.8598(8) 0.1159(6) 0.4701(4) 0.0263(19) Uani 1 1 d . . . . .
C8 C 0.9862(8) 0.1278(6) 0.3878(3) 0.0207(17) Uani 1 1 d . . . . .
C9 C 0.8687(7) 0.1352(6) 0.3616(3) 0.0212(18) Uani 1 1 d . . . . .
C10 C 1.1386(7) 0.1537(6) 0.1512(3) 0.0217(18) Uani 1 1 d . . . . .
C11 C 1.0222(8) 0.1674(6) 0.1254(3) 0.0238(18) Uani 1 1 d . . . . .
C12 C 1.1393(9) 0.1583(7) 0.0409(4) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.7321(8) -0.1222(6) 0.2818(4) 0.0245(19) Uani 1 1 d . . . . .
H13 H 0.6504 -0.1321 0.2632 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7581(9) -0.1139(6) 0.3408(4) 0.029(2) Uani 1 1 d . . . . .
H14 H 0.6957 -0.1186 0.3630 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8759(9) -0.0985(7) 0.3671(4) 0.032(2) Uani 1 1 d . . . . .
H15 H 0.8954 -0.0921 0.4080 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9673(8) -0.0921(6) 0.3346(4) 0.029(2) Uani 1 1 d . . . . .
H16 H 1.0491 -0.0814 0.3527 0.035 Uiso 1 1 calc R U . . .
C17 C 0.9355(8) -0.1020(6) 0.2748(4) 0.0257(19) Uani 1 1 d . . . . .
C18 C 1.0293(8) -0.0980(6) 0.2380(4) 0.0222(18) Uani 1 1 d . . . . .
C19 C 1.1521(8) -0.1128(6) 0.2582(4) 0.0244(18) Uani 1 1 d . . . . .
H19 H 1.1804 -0.1232 0.2983 0.029 Uiso 1 1 calc R U . . .
C20 C 1.2342(8) -0.1127(7) 0.2210(4) 0.031(2) Uani 1 1 d . . . . .
H20 H 1.3180 -0.1230 0.2353 0.037 Uiso 1 1 calc R U . . .
C21 C 1.1924(9) -0.0973(7) 0.1628(5) 0.039(2) Uani 1 1 d . . . . .
H21 H 1.2472 -0.0985 0.1365 0.046 Uiso 1 1 calc R U . . .
C22 C 1.0691(9) -0.0798(7) 0.1426(4) 0.035(2) Uani 1 1 d . . . . .
H22 H 1.0405 -0.0661 0.1028 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8615(8) -0.0626(7) 0.1586(4) 0.032(2) Uani 1 1 d . . . . .
H23A H 0.8415 -0.0695 0.1160 0.039 Uiso 1 1 calc R U . . .
H23B H 0.8429 0.0022 0.1685 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7880(8) -0.1293(6) 0.1865(4) 0.028(2) Uani 1 1 d . . . . .
H24A H 0.7005 -0.1173 0.1728 0.034 Uiso 1 1 calc R U . . .
H24B H 0.8056 -0.1941 0.1761 0.034 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2A S15 2.318(2) . ?
Au2A S16 2.328(2) . ?
Au2A S14 2.332(2) . ?
Au2A S17 2.334(2) . ?
Au2B S15 2.358(6) . ?
Au2B S16 2.358(6) . ?
Au2B S17 2.371(6) . ?
Au2B S14 2.447(7) . ?
Au1 S5 2.318(2) . ?
Au1 S7 2.324(2) . ?
Au1 S4 2.325(2) . ?
Au1 S6 2.328(2) . ?
S1 C1 1.653(9) . ?
S2 C1 1.733(10) . ?
S2 C3 1.751(8) . ?
S3 C1 1.727(10) . ?
S3 C2 1.748(8) . ?
S4 C3 1.753(8) . ?
S5 C2 1.743(8) . ?
S6 C5 1.756(8) . ?
S7 C4 1.758(8) . ?
S8 C5 1.734(8) . ?
S8 C6 1.736(10) . ?
S9 C6 1.730(10) . ?
S9 C4 1.745(8) . ?
S10 C6 1.652(8) . ?
S11 C7 1.650(9) . ?
S12 C7 1.734(9) . ?
S12 C8 1.753(8) . ?
S13 C7 1.722(9) . ?
S13 C9 1.735(8) . ?
S14 C8 1.747(8) . ?
S15 C9 1.757(8) . ?
S16 C10 1.761(8) . ?
S17 C11 1.759(8) . ?
S18 C12 1.740(10) . ?
S18 C10 1.753(8) . ?
S19 C12 1.723(10) . ?
S19 C11 1.726(8) . ?
S20 C12 1.651(9) . ?
N1 C13 1.345(11) . ?
N1 C17 1.351(11) . ?
N1 C24 1.467(10) . ?
N2 C22 1.338(11) . ?
N2 C18 1.377(11) . ?
N2 C23 1.482(11) . ?
C2 C3 1.334(12) . ?
C4 C5 1.339(12) . ?
C8 C9 1.352(11) . ?
C10 C11 1.349(11) . ?
C13 C14 1.366(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.483(11) . ?
C18 C19 1.389(12) . ?
C19 C20 1.383(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(13) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.492(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
S15 Au2A S16 174.60(11) . . ?
S15 Au2A S14 91.87(8) . . ?
S16 Au2A S14 89.05(8) . . ?
S15 Au2A S17 87.87(8) . . ?
S16 Au2A S17 91.58(8) . . ?
S14 Au2A S17 176.08(11) . . ?
S15 Au2B S16 159.5(6) . . ?
S15 Au2B S17 86.1(2) . . ?
S16 Au2B S17 89.9(2) . . ?
S15 Au2B S14 88.1(2) . . ?
S16 Au2B S14 85.7(2) . . ?
S17 Au2B S14 150.9(6) . . ?
S5 Au1 S7 88.28(8) . . ?
S5 Au1 S4 91.07(8) . . ?
S7 Au1 S4 179.33(7) . . ?
S5 Au1 S6 179.51(7) . . ?
S7 Au1 S6 91.23(8) . . ?
S4 Au1 S6 89.42(8) . . ?
C1 S2 C3 96.8(4) . . ?
C1 S3 C2 97.1(4) . . ?
C3 S4 Au1 99.2(3) . . ?
C2 S5 Au1 99.6(3) . . ?
C5 S6 Au1 99.8(3) . . ?
C4 S7 Au1 99.2(3) . . ?
C5 S8 C6 97.1(4) . . ?
C6 S9 C4 97.0(4) . . ?
C7 S12 C8 96.9(4) . . ?
C7 S13 C9 96.8(4) . . ?
C8 S14 Au2A 99.1(3) . . ?
C8 S14 Au2B 99.2(3) . . ?
C9 S15 Au2A 99.7(3) . . ?
C9 S15 Au2B 101.8(3) . . ?
C10 S16 Au2A 99.0(3) . . ?
C10 S16 Au2B 97.1(3) . . ?
C11 S17 Au2A 99.9(3) . . ?
C11 S17 Au2B 97.4(3) . . ?
C12 S18 C10 96.0(4) . . ?
C12 S19 C11 96.8(4) . . ?
C13 N1 C17 120.2(7) . . ?
C13 N1 C24 120.3(7) . . ?
C17 N1 C24 119.5(7) . . ?
C22 N2 C18 122.6(8) . . ?
C22 N2 C23 119.8(8) . . ?
C18 N2 C23 117.5(7) . . ?
S1 C1 S3 123.2(6) . . ?
S1 C1 S2 123.4(6) . . ?
S3 C1 S2 113.2(5) . . ?
C3 C2 S5 124.7(6) . . ?
C3 C2 S3 116.3(6) . . ?
S5 C2 S3 119.0(5) . . ?
C2 C3 S2 116.5(6) . . ?
C2 C3 S4 124.4(6) . . ?
S2 C3 S4 119.1(5) . . ?
C5 C4 S9 116.3(6) . . ?
C5 C4 S7 125.0(6) . . ?
S9 C4 S7 118.8(5) . . ?
C4 C5 S8 116.6(6) . . ?
C4 C5 S6 123.8(6) . . ?
S8 C5 S6 119.5(5) . . ?
S10 C6 S9 123.6(6) . . ?
S10 C6 S8 123.4(6) . . ?
S9 C6 S8 112.8(5) . . ?
S11 C7 S13 122.6(5) . . ?
S11 C7 S12 123.6(5) . . ?
S13 C7 S12 113.8(5) . . ?
C9 C8 S14 125.3(6) . . ?
C9 C8 S12 115.3(6) . . ?
S14 C8 S12 119.4(5) . . ?
C8 C9 S13 117.2(6) . . ?
C8 C9 S15 123.8(6) . . ?
S13 C9 S15 118.9(5) . . ?
C11 C10 S18 116.1(6) . . ?
C11 C10 S16 125.8(6) . . ?
S18 C10 S16 118.1(5) . . ?
C10 C11 S19 117.1(6) . . ?
C10 C11 S17 123.2(6) . . ?
S19 C11 S17 119.7(5) . . ?
S20 C12 S19 124.2(6) . . ?
S20 C12 S18 121.8(6) . . ?
S19 C12 S18 114.0(5) . . ?
N1 C13 C14 121.9(8) . . ?
N1 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 118.6(9) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 120.7(8) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 118.1(8) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
N1 C17 C16 120.4(8) . . ?
N1 C17 C18 118.9(8) . . ?
C16 C17 C18 120.6(8) . . ?
N2 C18 C19 117.7(8) . . ?
N2 C18 C17 118.1(8) . . ?
C19 C18 C17 124.2(8) . . ?
C20 C19 C18 121.3(9) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 118.9(9) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 119.9(9) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N2 C22 C21 119.5(9) . . ?
N2 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N2 C23 C24 108.8(7) . . ?
N2 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
N2 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
N1 C24 C23 108.6(7) . . ?
N1 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
N1 C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?

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
C2 S3 C1 S1 -179.9(6) . . . . ?
C2 S3 C1 S2 -4.4(6) . . . . ?
C3 S2 C1 S1 179.2(6) . . . . ?
C3 S2 C1 S3 3.7(6) . . . . ?
Au1 S5 C2 C3 -6.6(7) . . . . ?
Au1 S5 C2 S3 175.3(4) . . . . ?
C1 S3 C2 C3 3.6(7) . . . . ?
C1 S3 C2 S5 -178.2(5) . . . . ?
S5 C2 C3 S2 -179.7(4) . . . . ?
S3 C2 C3 S2 -1.6(9) . . . . ?
S5 C2 C3 S4 -1.0(11) . . . . ?
S3 C2 C3 S4 177.1(5) . . . . ?
C1 S2 C3 C2 -1.3(7) . . . . ?
C1 S2 C3 S4 179.9(5) . . . . ?
Au1 S4 C3 C2 7.9(8) . . . . ?
Au1 S4 C3 S2 -173.4(4) . . . . ?
C6 S9 C4 C5 2.8(7) . . . . ?
C6 S9 C4 S7 -177.0(5) . . . . ?
Au1 S7 C4 C5 -8.3(8) . . . . ?
Au1 S7 C4 S9 171.5(4) . . . . ?
S9 C4 C5 S8 -0.1(9) . . . . ?
S7 C4 C5 S8 179.7(5) . . . . ?
S9 C4 C5 S6 -177.7(4) . . . . ?
S7 C4 C5 S6 2.1(11) . . . . ?
C6 S8 C5 C4 -2.7(7) . . . . ?
C6 S8 C5 S6 175.1(5) . . . . ?
Au1 S6 C5 C4 5.5(7) . . . . ?
Au1 S6 C5 S8 -172.1(4) . . . . ?
C4 S9 C6 S10 -179.9(6) . . . . ?
C4 S9 C6 S8 -4.5(6) . . . . ?
C5 S8 C6 S10 179.9(6) . . . . ?
C5 S8 C6 S9 4.4(6) . . . . ?
C9 S13 C7 S11 178.8(6) . . . . ?
C9 S13 C7 S12 0.8(6) . . . . ?
C8 S12 C7 S11 -178.9(6) . . . . ?
C8 S12 C7 S13 -1.0(6) . . . . ?
Au2A S14 C8 C9 2.0(8) . . . . ?
Au2B S14 C8 C9 -10.6(9) . . . . ?
Au2A S14 C8 S12 -179.3(4) . . . . ?
Au2B S14 C8 S12 168.2(5) . . . . ?
C7 S12 C8 C9 0.8(8) . . . . ?
C7 S12 C8 S14 -178.1(5) . . . . ?
S14 C8 C9 S13 178.4(5) . . . . ?
S12 C8 C9 S13 -0.4(10) . . . . ?
S14 C8 C9 S15 2.0(12) . . . . ?
S12 C8 C9 S15 -176.8(5) . . . . ?
C7 S13 C9 C8 -0.2(8) . . . . ?
C7 S13 C9 S15 176.4(5) . . . . ?
Au2A S15 C9 C8 -4.7(8) . . . . ?
Au2B S15 C9 C8 8.3(9) . . . . ?
Au2A S15 C9 S13 179.0(4) . . . . ?
Au2B S15 C9 S13 -168.0(5) . . . . ?
C12 S18 C10 C11 0.9(8) . . . . ?
C12 S18 C10 S16 178.7(6) . . . . ?
Au2A S16 C10 C11 2.5(9) . . . . ?
Au2B S16 C10 C11 15.4(9) . . . . ?
Au2A S16 C10 S18 -175.1(4) . . . . ?
Au2B S16 C10 S18 -162.2(5) . . . . ?
S18 C10 C11 S19 -1.4(10) . . . . ?
S16 C10 C11 S19 -179.1(5) . . . . ?
S18 C10 C11 S17 -178.7(5) . . . . ?
S16 C10 C11 S17 3.7(13) . . . . ?
C12 S19 C11 C10 1.2(8) . . . . ?
C12 S19 C11 S17 178.5(6) . . . . ?
Au2A S17 C11 C10 -7.4(9) . . . . ?
Au2B S17 C11 C10 -20.2(9) . . . . ?
Au2A S17 C11 S19 175.4(5) . . . . ?
Au2B S17 C11 S19 162.6(6) . . . . ?
C11 S19 C12 S20 -179.3(7) . . . . ?
C11 S19 C12 S18 -0.6(7) . . . . ?
C10 S18 C12 S20 178.7(7) . . . . ?
C10 S18 C12 S19 -0.1(6) . . . . ?
C17 N1 C13 C14 -0.6(13) . . . . ?
C24 N1 C13 C14 177.9(8) . . . . ?
N1 C13 C14 C15 0.8(14) . . . . ?
C13 C14 C15 C16 -0.4(14) . . . . ?
C14 C15 C16 C17 -0.1(14) . . . . ?
C13 N1 C17 C16 0.0(13) . . . . ?
C24 N1 C17 C16 -178.5(8) . . . . ?
C13 N1 C17 C18 179.0(8) . . . . ?
C24 N1 C17 C18 0.5(12) . . . . ?
C15 C16 C17 N1 0.3(14) . . . . ?
C15 C16 C17 C18 -178.6(8) . . . . ?
C22 N2 C18 C19 -1.2(13) . . . . ?
C23 N2 C18 C19 -177.3(8) . . . . ?
C22 N2 C18 C17 -178.5(8) . . . . ?
C23 N2 C18 C17 5.3(12) . . . . ?
N1 C17 C18 N2 18.5(12) . . . . ?
C16 C17 C18 N2 -162.6(9) . . . . ?
N1 C17 C18 C19 -158.7(9) . . . . ?
C16 C17 C18 C19 20.3(13) . . . . ?
N2 C18 C19 C20 -0.4(13) . . . . ?
C17 C18 C19 C20 176.8(8) . . . . ?
C18 C19 C20 C21 0.1(14) . . . . ?
C19 C20 C21 C22 1.6(15) . . . . ?
C18 N2 C22 C21 2.9(15) . . . . ?
C23 N2 C22 C21 179.0(9) . . . . ?
C20 C21 C22 N2 -3.1(16) . . . . ?
C22 N2 C23 C24 139.3(9) . . . . ?
C18 N2 C23 C24 -44.5(10) . . . . ?
C13 N1 C24 C23 141.7(8) . . . . ?
C17 N1 C24 C23 -39.8(11) . . . . ?
N2 C23 C24 N1 60.0(9) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_59K_dark
_database_code_depnum_ccdc_archive 'CCDC 1584717'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito' 'Ehime University'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.1908(17)
_cell_length_b                   14.265(2)
_cell_length_c                   23.468(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.148(4)
_cell_angle_gamma                90.0000
_cell_volume                     3675.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13180
_cell_measurement_theta_min      4.70
_cell_measurement_theta_max      30.40
_cell_measurement_temperature    50
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    2.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.165
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_T_max  0.632

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      50
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            92921
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         4.649
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8816
_reflns_number_gt                8260
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0784
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8816
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0280P)²+13.5770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.004
_refine_diff_density_max         2.02
_refine_diff_density_min         -2.37
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2A Au -0.00740(3) 0.15087(7) 0.74247(2) 0.00756(11) Uani 0.927(4) 1 d . U P A
1
Au2B Au -0.0017(4) 0.1204(8) 0.7472(2) 0.0069(7) Uani 0.073(4) 1 d . U P A 2
Au1 Au 0.49280(2) 0.12895(2) 0.75170(2) 0.00697(6) Uani 1 1 d . . . . .
S1 S 0.65158(13) 0.13402(12) 0.46778(6) 0.0267(3) Uani 1 1 d . . . . .
S2 S 0.59150(11) 0.03101(10) 0.56883(5) 0.0164(3) Uani 1 1 d . . . . .
S3 S 0.57269(11) 0.23315(10) 0.56614(5) 0.0166(3) Uani 1 1 d . . . . .
S4 S 0.52266(10) 0.01340(8) 0.68611(5) 0.0124(2) Uani 1 1 d . . . . .
S5 S 0.49326(10) 0.24489(8) 0.68210(5) 0.0119(2) Uani 1 1 d . . . . .
S6 S 0.49186(10) 0.01167(8) 0.82025(5) 0.0121(2) Uani 1 1 d . . . . .
S7 S 0.46284(11) 0.24364(8) 0.81829(5) 0.0125(2) Uani 1 1 d . . . . .
S8 S 0.40990(11) 0.02010(10) 0.93543(5) 0.0170(3) Uani 1 1 d . . . . .
S9 S 0.38853(11) 0.22198(10) 0.93448(5) 0.0176(3) Uani 1 1 d . . . . .
S10 S 0.31880(13) 0.11433(13) 1.03223(6) 0.0294(3) Uani 1 1 d . . . . .
S11 S 0.18586(12) 0.10702(10) 0.46730(5) 0.0198(3) Uani 1 1 d . . . . .
S12 S -0.01156(11) 0.11430(10) 0.53650(5) 0.0168(3) Uani 1 1 d . . . . .
S13 S 0.24015(10) 0.13015(8) 0.59510(5) 0.0121(2) Uani 1 1 d . . . . .
S14 S -0.11090(10) 0.12890(9) 0.64736(5) 0.0142(2) Uani 1 1 d . . . . .
S15 S 0.17986(10) 0.14407(9) 0.71424(5) 0.0129(2) Uani 1 1 d . . . . .
S16 S -0.19235(10) 0.14274(9) 0.77363(5) 0.0126(2) Uani 1 1 d . . . . .
S17 S 0.09701(10) 0.18446(9) 0.83617(5) 0.0145(2) Uani 1 1 d . . . . .
S18 S -0.24377(11) 0.14440(9) 0.89507(5) 0.0147(2) Uani 1 1 d . . . . .
S19 S 0.00807(11) 0.17808(10) 0.94962(5) 0.0185(3) Uani 1 1 d . . . . .
S20 S -0.18022(13) 0.16054(11) 1.02323(6) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.0094(4) -0.0796(3) 0.82079(17) 0.0163(8) Uani 1 1 d . . . . .
N2 N 0.1821(4) -0.1159(3) 0.75139(17) 0.0119(8) Uani 1 1 d . . . . .
C1 C 0.6094(5) 0.1335(4) 0.5315(2) 0.0180(11) Uani 1 1 d . . . . .
C2 C 0.5498(4) 0.0844(3) 0.62925(19) 0.0107(9) Uani 1 1 d . . . . .
C3 C 0.5408(4) 0.1782(4) 0.62793(19) 0.0121(9) Uani 1 1 d . . . . .
C4 C 0.4458(4) 0.0777(3) 0.87534(19) 0.0110(9) Uani 1 1 d . . . . .
C5 C 0.4358(4) 0.1714(4) 0.8747(2) 0.0128(9) Uani 1 1 d . . . . .
C6 C 0.3669(5) 0.1190(4) 0.9698(2) 0.0225(12) Uani 1 1 d . . . . .
C7 C 0.1399(5) 0.1159(4) 0.5299(2) 0.0153(10) Uani 1 1 d . . . . .
C8 C 0.0138(4) 0.1281(3) 0.6120(2) 0.0130(10) Uani 1 1 d . . . . .
C9 C 0.1310(4) 0.1346(3) 0.6390(2) 0.0119(9) Uani 1 1 d . . . . .
C10 C -0.1393(4) 0.1548(4) 0.8486(2) 0.0137(9) Uani 1 1 d . . . . .
C11 C -0.0228(4) 0.1698(3) 0.87428(19) 0.0135(9) Uani 1 1 d . . . . .
C12 C -0.1402(4) 0.1602(4) 0.9592(2) 0.0157(10) Uani 1 1 d . . . . .
C13 C -0.0700(5) -0.0780(4) 0.8577(2) 0.0205(11) Uani 1 1 d . . . . .
H13 H -0.0408 -0.0650 0.8976 0.025 Uiso 1 1 calc R U . . .
C14 C -0.1916(5) -0.0947(4) 0.8383(2) 0.0223(11) Uani 1 1 d . . . . .
H14 H -0.2462 -0.0950 0.8647 0.027 Uiso 1 1 calc R U . . .
C15 C -0.2337(5) -0.1112(4) 0.7797(2) 0.0177(10) Uani 1 1 d . . . . .
H15 H -0.3180 -0.1216 0.7654 0.021 Uiso 1 1 calc R U . . .
C16 C -0.1524(4) -0.1125(3) 0.7420(2) 0.0146(10) Uani 1 1 d . . . . .
H16 H -0.1805 -0.1242 0.7018 0.018 Uiso 1 1 calc R U . . .
C17 C -0.0289(4) -0.0965(4) 0.7636(2) 0.0157(10) Uani 1 1 d . . . . .
C18 C 0.0628(4) -0.1007(3) 0.7258(2) 0.0136(9) Uani 1 1 d . . . . .
C19 C 0.0332(5) -0.0912(4) 0.6659(2) 0.0166(10) Uani 1 1 d . . . . .
H19 H -0.0488 -0.0799 0.6474 0.020 Uiso 1 1 calc R U . . .
C20 C 0.1229(5) -0.0981(4) 0.6331(2) 0.0176(10) Uani 1 1 d . . . . .
H20 H 0.1024 -0.0921 0.5920 0.021 Uiso 1 1 calc R U . . .
C21 C 0.2425(5) -0.1137(3) 0.6600(2) 0.0166(10) Uani 1 1 d . . . . .
H21 H 0.3049 -0.1184 0.6379 0.020 Uiso 1 1 calc R U . . .
C22 C 0.2693(4) -0.1223(3) 0.7195(2) 0.0144(10) Uani 1 1 d . . . . .
H22 H 0.3512 -0.1331 0.7384 0.017 Uiso 1 1 calc R U . . .
C23 C 0.2139(5) -0.1286(3) 0.8147(2) 0.0154(10) Uani 1 1 d . . . . .
H23A H 0.3019 -0.1168 0.8286 0.018 Uiso 1 1 calc R U . . .
H23B H 0.1959 -0.1937 0.8250 0.018 Uiso 1 1 calc R U . . .
C24 C 0.1400(4) -0.0607(4) 0.8423(2) 0.0175(10) Uani 1 1 d . . . . .
H24A H 0.1597 -0.0677 0.8851 0.021 Uiso 1 1 calc R U . . .
H24B H 0.1595 0.0043 0.8325 0.021 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2A S15 2.3187(12) . ?
Au2A S16 2.3275(12) . ?
Au2A S14 2.3285(13) . ?
Au2A S17 2.3317(13) . ?
Au2B S15 2.335(5) . ?
Au2B S17 2.350(4) . ?
Au2B S16 2.355(5) . ?
Au2B S14 2.427(6) . ?
Au1 S6 2.3225(12) . ?
Au1 S4 2.3232(11) . ?
Au1 S5 2.3251(12) . ?
Au1 S7 2.3310(12) . ?
S1 C1 1.653(5) . ?
S2 C1 1.736(6) . ?
S2 C2 1.750(4) . ?
S3 C1 1.726(6) . ?
S3 C3 1.745(5) . ?
S4 C2 1.748(5) . ?
S5 C3 1.751(5) . ?
S6 C4 1.755(5) . ?
S7 C5 1.749(5) . ?
S8 C6 1.738(6) . ?
S8 C4 1.745(5) . ?
S9 C6 1.726(6) . ?
S9 C5 1.749(5) . ?
S10 C6 1.658(5) . ?
S11 C7 1.653(5) . ?
S12 C7 1.732(5) . ?
S12 C8 1.750(5) . ?
S13 C7 1.725(5) . ?
S13 C9 1.744(5) . ?
S14 C8 1.757(5) . ?
S15 C9 1.750(5) . ?
S16 C10 1.753(5) . ?
S17 C11 1.762(5) . ?
S18 C12 1.728(5) . ?
S18 C10 1.753(5) . ?
S19 C12 1.736(5) . ?
S19 C11 1.739(5) . ?
S20 C12 1.648(5) . ?
N1 C17 1.349(6) . ?
N1 C13 1.355(6) . ?
N1 C24 1.476(6) . ?
N2 C22 1.343(6) . ?
N2 C18 1.370(6) . ?
N2 C23 1.470(6) . ?
C2 C3 1.341(7) . ?
C4 C5 1.342(7) . ?
C8 C9 1.345(7) . ?
C10 C11 1.344(7) . ?
C13 C14 1.370(8) . ?
C14 C15 1.384(7) . ?
C15 C16 1.387(7) . ?
C16 C17 1.396(7) . ?
C17 C18 1.483(7) . ?
C18 C19 1.387(7) . ?
C19 C20 1.382(7) . ?
C20 C21 1.383(7) . ?
C21 C22 1.376(7) . ?
C23 C24 1.500(7) . ?

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
S15 Au2A S16 174.48(7) . . ?
S15 Au2A S14 91.72(4) . . ?
S16 Au2A S14 89.24(4) . . ?
S15 Au2A S17 87.84(4) . . ?
S16 Au2A S17 91.60(4) . . ?
S14 Au2A S17 175.82(7) . . ?
S15 Au2B S17 87.03(16) . . ?
S15 Au2B S16 163.4(6) . . ?
S17 Au2B S16 90.45(17) . . ?
S15 Au2B S14 88.89(19) . . ?
S17 Au2B S14 154.2(5) . . ?
S16 Au2B S14 86.27(19) . . ?
S6 Au1 S4 88.18(4) . . ?
S6 Au1 S5 179.24(4) . . ?
S4 Au1 S5 91.09(4) . . ?
S6 Au1 S7 91.19(4) . . ?
S4 Au1 S7 179.37(4) . . ?
S5 Au1 S7 89.53(4) . . ?
C1 S2 C2 96.7(2) . . ?
C1 S3 C3 97.3(2) . . ?
C2 S4 Au1 99.38(16) . . ?
C3 S5 Au1 99.53(17) . . ?
C4 S6 Au1 99.50(16) . . ?
C5 S7 Au1 99.33(17) . . ?
C6 S8 C4 96.9(3) . . ?
C6 S9 C5 97.3(3) . . ?
C7 S12 C8 96.8(2) . . ?
C7 S13 C9 96.8(2) . . ?
C8 S14 Au2A 99.25(17) . . ?
C8 S14 Au2B 99.14(19) . . ?
C9 S15 Au2A 99.71(16) . . ?
C9 S15 Au2B 101.6(2) . . ?
C10 S16 Au2A 99.28(16) . . ?
C10 S16 Au2B 97.4(2) . . ?
C11 S17 Au2A 99.36(16) . . ?
C11 S17 Au2B 97.6(2) . . ?
C12 S18 C10 96.6(2) . . ?
C12 S19 C11 96.6(2) . . ?
C17 N1 C13 121.2(4) . . ?
C17 N1 C24 118.4(4) . . ?
C13 N1 C24 120.4(4) . . ?
C22 N2 C18 121.2(4) . . ?
C22 N2 C23 119.6(4) . . ?
C18 N2 C23 119.2(4) . . ?
S1 C1 S3 124.0(3) . . ?
S1 C1 S2 122.8(3) . . ?
S3 C1 S2 113.2(3) . . ?
C3 C2 S4 124.9(3) . . ?
C3 C2 S2 116.5(3) . . ?
S4 C2 S2 118.6(3) . . ?
C2 C3 S3 116.2(3) . . ?
C2 C3 S5 123.9(3) . . ?
S3 C3 S5 119.9(3) . . ?
C5 C4 S8 116.5(3) . . ?
C5 C4 S6 124.2(3) . . ?
S8 C4 S6 119.3(3) . . ?
C4 C5 S7 124.7(3) . . ?
C4 C5 S9 116.0(4) . . ?
S7 C5 S9 119.2(3) . . ?
S10 C6 S9 123.9(4) . . ?
S10 C6 S8 122.9(4) . . ?
S9 C6 S8 113.0(3) . . ?
S11 C7 S13 122.4(3) . . ?
S11 C7 S12 123.8(3) . . ?
S13 C7 S12 113.7(3) . . ?
C9 C8 S12 115.9(4) . . ?
C9 C8 S14 124.6(4) . . ?
S12 C8 S14 119.4(3) . . ?
C8 C9 S13 116.7(4) . . ?
C8 C9 S15 124.5(4) . . ?
S13 C9 S15 118.8(3) . . ?
C11 C10 S16 125.2(4) . . ?
C11 C10 S18 116.1(4) . . ?
S16 C10 S18 118.6(3) . . ?
C10 C11 S19 116.9(4) . . ?
C10 C11 S17 124.0(4) . . ?
S19 C11 S17 119.1(3) . . ?
S20 C12 S18 122.7(3) . . ?
S20 C12 S19 123.6(3) . . ?
S18 C12 S19 113.8(3) . . ?
N1 C13 C14 121.1(5) . . ?
C13 C14 C15 119.0(5) . . ?
C14 C15 C16 119.7(5) . . ?
C15 C16 C17 119.5(5) . . ?
N1 C17 C16 119.5(4) . . ?
N1 C17 C18 118.6(4) . . ?
C16 C17 C18 121.8(4) . . ?
N2 C18 C19 118.8(4) . . ?
N2 C18 C17 118.2(4) . . ?
C19 C18 C17 123.0(4) . . ?
C20 C19 C18 120.0(5) . . ?
C19 C20 C21 120.0(5) . . ?
C22 C21 C20 118.7(5) . . ?
N2 C22 C21 121.3(5) . . ?
N2 C23 C24 108.1(4) . . ?
N1 C24 C23 109.0(4) . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_293K_dark
_database_code_depnum_ccdc_archive 'CCDC 1584707'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito' 'Ehime University'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2630(3)
_cell_length_b                   14.4291(3)
_cell_length_c                   23.5623(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.166(2)
_cell_angle_gamma                90.0000
_cell_volume                     3769.11(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24424
_cell_measurement_theta_min      1.65
_cell_measurement_theta_max      30.87
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    8.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_T_max  0.836

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            62725
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         1.662
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9089
_reflns_number_gt                7280
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0863
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9089
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0363P)²+5.7580P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.49474(13) 0.64622(11) 0.74204(6) 0.0295(3) Uani 0.866(17) 1 d . . P A
1
Au3 Au 0.4985(10) 0.625(2) 0.7488(7) 0.053(2) Uani 0.134(17) 1 d . . P A 2
Au1 Au 0.99253(2) 0.62744(2) 0.75273(2) 0.03100(8) Uani 1 1 d . . . . .
S1 S 1.1523(2) 0.63419(18) 0.46978(9) 0.0861(8) Uani 1 1 d . . . . .
S2 S 1.09269(16) 0.53245(13) 0.57022(7) 0.0542(5) Uani 1 1 d . . . . .
S3 S 1.07406(16) 0.73162(13) 0.56822(7) 0.0542(5) Uani 1 1 d . . . . .
S4 S 1.02424(15) 0.51389(11) 0.68731(7) 0.0460(4) Uani 1 1 d . . . . .
S5 S 0.99615(14) 0.74279(10) 0.68415(6) 0.0401(4) Uani 1 1 d . . . . .
S6 S 0.98791(15) 0.51115(10) 0.82045(6) 0.0430(4) Uani 1 1 d . . . . .
S7 S 0.96086(15) 0.74043(11) 0.81894(7) 0.0452(4) Uani 1 1 d . . . . .
S8 S 0.90689(16) 0.51968(13) 0.93540(7) 0.0534(4) Uani 1 1 d . . . . .
S9 S 0.88724(16) 0.71909(14) 0.93489(7) 0.0572(5) Uani 1 1 d . . . . .
S10 S 0.8187(2) 0.61368(19) 1.03269(10) 0.0901(8) Uani 1 1 d . . . . .
S11 S 0.68508(18) 0.61022(15) 0.46695(9) 0.0640(6) Uani 1 1 d . . . . .
S12 S 0.49070(15) 0.61596(13) 0.53754(7) 0.0525(5) Uani 1 1 d . . . . .
S13 S 0.73908(14) 0.62968(12) 0.59356(7) 0.0477(4) Uani 1 1 d . . . . .
S14 S 0.39314(14) 0.62618(12) 0.64861(7) 0.0472(4) Uani 1 1 d . . . . .
S15 S 0.68000(13) 0.64032(12) 0.71276(7) 0.0449(4) Uani 1 1 d . . . . .
S16 S 0.31110(13) 0.63923(12) 0.77430(7) 0.0441(4) Uani 1 1 d . . . . .
S17 S 0.59750(14) 0.67457(13) 0.83546(7) 0.0480(4) Uani 1 1 d . . . . .
S18 S 0.25779(16) 0.64030(13) 0.89484(8) 0.0549(5) Uani 1 1 d . . . . .
S19 S 0.50662(17) 0.66824(15) 0.94834(8) 0.0629(5) Uani 1 1 d . . . . .
S20 S 0.3177(2) 0.6529(2) 1.02150(10) 0.0955(8) Uani 1 1 d . . . . .
N1 N 0.5068(5) 0.4099(4) 0.8183(2) 0.0557(15) Uani 1 1 d . . . . .
N2 N 0.6800(5) 0.3818(3) 0.7484(2) 0.0416(12) Uani 1 1 d . . . . .
C1 C 1.1091(6) 0.6330(5) 0.5333(3) 0.0519(18) Uani 1 1 d . . . . .
C2 C 1.0527(5) 0.5845(4) 0.6307(2) 0.0359(13) Uani 1 1 d . . . . .
C3 C 1.0423(5) 0.6765(4) 0.6298(2) 0.0395(14) Uani 1 1 d . . . . .
C4 C 0.9432(5) 0.5759(4) 0.8756(2) 0.0387(14) Uani 1 1 d . . . . .
C5 C 0.9338(5) 0.6694(4) 0.8755(2) 0.0380(14) Uani 1 1 d . . . . .
C6 C 0.8659(6) 0.6173(5) 0.9700(3) 0.0536(19) Uani 1 1 d . . . . .
C7 C 0.6406(6) 0.6183(4) 0.5292(3) 0.0433(15) Uani 1 1 d . . . . .
C8 C 0.5156(5) 0.6267(4) 0.6124(3) 0.0384(14) Uani 1 1 d . . . . .
C9 C 0.6316(5) 0.6333(4) 0.6377(3) 0.0378(14) Uani 1 1 d . . . . .
C10 C 0.3620(5) 0.6491(4) 0.8480(3) 0.0390(14) Uani 1 1 d . . . . .
C11 C 0.4766(6) 0.6629(4) 0.8730(3) 0.0442(15) Uani 1 1 d . . . . .
C12 C 0.3593(7) 0.6525(5) 0.9585(3) 0.0577(19) Uani 1 1 d . . . . .
C13 C 0.7666(6) 0.3774(5) 0.7166(3) 0.0541(18) Uani 1 1 d . . . . .
H13 H 0.8462 0.3688 0.7347 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7411(7) 0.3851(5) 0.6578(3) 0.061(2) Uani 1 1 d . . . . .
H14 H 0.8017 0.3819 0.6357 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6241(7) 0.3978(5) 0.6329(3) 0.0575(19) Uani 1 1 d . . . . .
H15 H 0.6041 0.4030 0.5930 0.069 Uiso 1 1 calc R U . . .
C16 C 0.5346(6) 0.4031(4) 0.6656(3) 0.0486(16) Uani 1 1 d . . . . .
H16 H 0.4549 0.4120 0.6478 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5626(5) 0.3953(4) 0.7242(3) 0.0374(13) Uani 1 1 d . . . . .
C18 C 0.4708(6) 0.3965(4) 0.7613(3) 0.0420(14) Uani 1 1 d . . . . .
C19 C 0.3509(6) 0.3849(4) 0.7410(3) 0.0488(16) Uani 1 1 d . . . . .
H19 H 0.3241 0.3770 0.7017 0.059 Uiso 1 1 calc R U . . .
C20 C 0.2681(7) 0.3846(5) 0.7781(4) 0.063(2) Uani 1 1 d . . . . .
H20 H 0.1863 0.3764 0.7640 0.075 Uiso 1 1 calc R U . . .
C21 C 0.3088(7) 0.3967(6) 0.8361(4) 0.078(3) Uani 1 1 d . . . . .
H21 H 0.2551 0.3951 0.8618 0.094 Uiso 1 1 calc R U . . .
C22 C 0.4272(8) 0.4108(6) 0.8553(3) 0.077(2) Uani 1 1 d . . . . .
H22 H 0.4547 0.4213 0.8944 0.092 Uiso 1 1 calc R U . . .
C23 C 0.6358(6) 0.4292(5) 0.8403(3) 0.065(2) Uani 1 1 d . . . . .
H23A H 0.6537 0.4190 0.8816 0.078 Uiso 1 1 calc R U . . .
H23B H 0.6538 0.4933 0.8328 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7107(6) 0.3670(5) 0.8110(3) 0.0550(18) Uani 1 1 d . . . . .
H24A H 0.7955 0.3802 0.8244 0.066 Uiso 1 1 calc R U . . .
H24B H 0.6958 0.3029 0.8201 0.066 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2 S15 2.312(2) . ?
Au2 S14 2.313(2) . ?
Au2 S16 2.328(2) . ?
Au2 S17 2.335(2) . ?
Au3 S17 2.265(9) . ?
Au3 S16 2.304(10) . ?
Au3 S15 2.359(11) . ?
Au3 S14 2.449(16) . ?
Au1 S4 2.3201(15) . ?
Au1 S6 2.3223(15) . ?
Au1 S5 2.3251(15) . ?
Au1 S7 2.3270(15) . ?
S1 C1 1.653(7) . ?
S2 C1 1.719(7) . ?
S2 C2 1.740(6) . ?
S3 C1 1.723(7) . ?
S3 C3 1.745(6) . ?
S4 C2 1.751(6) . ?
S5 C3 1.750(6) . ?
S6 C4 1.745(6) . ?
S7 C5 1.751(6) . ?
S8 C6 1.731(7) . ?
S8 C4 1.736(6) . ?
S9 C6 1.724(7) . ?
S9 C5 1.734(6) . ?
S10 C6 1.655(7) . ?
S11 C7 1.636(7) . ?
S12 C7 1.734(6) . ?
S12 C8 1.743(6) . ?
S13 C7 1.720(7) . ?
S13 C9 1.730(6) . ?
S14 C8 1.745(6) . ?
S15 C9 1.760(6) . ?
S16 C10 1.737(6) . ?
S17 C11 1.757(6) . ?
S18 C12 1.726(8) . ?
S18 C10 1.751(6) . ?
S19 C12 1.732(7) . ?
S19 C11 1.749(6) . ?
S20 C12 1.634(7) . ?
N1 C18 1.348(8) . ?
N1 C22 1.356(8) . ?
N1 C23 1.480(8) . ?
N2 C13 1.333(8) . ?
N2 C17 1.359(7) . ?
N2 C24 1.470(8) . ?
C2 C3 1.333(9) . ?
C4 C5 1.353(9) . ?
C8 C9 1.340(8) . ?
C10 C11 1.336(8) . ?
C13 C14 1.369(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.467(8) . ?
C18 C19 1.361(8) . ?
C19 C20 1.386(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.346(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.482(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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
S15 Au2 S14 91.85(7) . . ?
S15 Au2 S16 175.11(11) . . ?
S14 Au2 S16 89.23(7) . . ?
S15 Au2 S17 87.97(7) . . ?
S14 Au2 S17 177.08(11) . . ?
S16 Au2 S17 91.20(7) . . ?
S17 Au3 S16 93.7(3) . . ?
S17 Au3 S15 88.5(4) . . ?
S16 Au3 S15 167.7(17) . . ?
S17 Au3 S14 160.7(16) . . ?
S16 Au3 S14 86.6(5) . . ?
S15 Au3 S14 87.4(5) . . ?
S4 Au1 S6 88.33(6) . . ?
S4 Au1 S5 91.15(6) . . ?
S6 Au1 S5 179.38(5) . . ?
S4 Au1 S7 179.53(5) . . ?
S6 Au1 S7 91.20(5) . . ?
S5 Au1 S7 89.31(6) . . ?
C1 S2 C2 96.7(3) . . ?
C1 S3 C3 96.8(3) . . ?
C2 S4 Au1 99.5(2) . . ?
C3 S5 Au1 99.3(2) . . ?
C4 S6 Au1 99.7(2) . . ?
C5 S7 Au1 99.7(2) . . ?
C6 S8 C4 97.1(3) . . ?
C6 S9 C5 97.0(3) . . ?
C7 S12 C8 97.3(3) . . ?
C7 S13 C9 97.0(3) . . ?
C8 S14 Au2 99.4(2) . . ?
C8 S14 Au3 100.4(3) . . ?
C9 S15 Au2 99.6(2) . . ?
C9 S15 Au3 102.8(4) . . ?
C10 S16 Au3 96.5(4) . . ?
C10 S16 Au2 99.7(2) . . ?
C11 S17 Au3 97.0(4) . . ?
C11 S17 Au2 99.1(2) . . ?
C12 S18 C10 97.2(3) . . ?
C12 S19 C11 96.7(3) . . ?
C18 N1 C22 121.7(6) . . ?
C18 N1 C23 118.6(6) . . ?
C22 N1 C23 119.6(6) . . ?
C13 N2 C17 121.7(6) . . ?
C13 N2 C24 119.5(5) . . ?
C17 N2 C24 118.8(5) . . ?
S1 C1 S2 122.8(4) . . ?
S1 C1 S3 123.5(4) . . ?
S2 C1 S3 113.7(4) . . ?
C3 C2 S2 116.8(4) . . ?
C3 C2 S4 124.4(4) . . ?
S2 C2 S4 118.8(4) . . ?
C2 C3 S3 116.0(4) . . ?
C2 C3 S5 124.6(4) . . ?
S3 C3 S5 119.4(4) . . ?
C5 C4 S8 115.9(4) . . ?
C5 C4 S6 124.4(4) . . ?
S8 C4 S6 119.6(4) . . ?
C4 C5 S9 116.5(4) . . ?
C4 C5 S7 124.1(4) . . ?
S9 C5 S7 119.3(4) . . ?
S10 C6 S9 123.3(4) . . ?
S10 C6 S8 123.3(4) . . ?
S9 C6 S8 113.3(4) . . ?
S11 C7 S13 123.0(4) . . ?
S11 C7 S12 123.9(4) . . ?
S13 C7 S12 113.1(4) . . ?
C9 C8 S12 115.2(5) . . ?
C9 C8 S14 125.1(5) . . ?
S12 C8 S14 119.6(3) . . ?
C8 C9 S13 117.5(5) . . ?
C8 C9 S15 123.8(5) . . ?
S13 C9 S15 118.7(3) . . ?
C11 C10 S16 125.1(5) . . ?
C11 C10 S18 115.9(5) . . ?
S16 C10 S18 119.0(3) . . ?
C10 C11 S19 116.9(5) . . ?
C10 C11 S17 124.6(5) . . ?
S19 C11 S17 118.6(4) . . ?
S20 C12 S18 122.5(4) . . ?
S20 C12 S19 124.0(5) . . ?
S18 C12 S19 113.4(4) . . ?
N2 C13 C14 121.5(7) . . ?
N2 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 117.6(7) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C14 C15 C16 121.1(7) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N2 C17 C16 118.1(6) . . ?
N2 C17 C18 119.2(5) . . ?
C16 C17 C18 122.7(6) . . ?
N1 C18 C19 118.2(6) . . ?
N1 C18 C17 118.4(6) . . ?
C19 C18 C17 123.4(6) . . ?
C18 C19 C20 121.1(7) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 118.9(7) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 119.5(7) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 N1 120.7(8) . . ?
C21 C22 H22 119.7 . . ?
N1 C22 H22 119.7 . . ?
N1 C23 C24 109.2(6) . . ?
N1 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
N1 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
N2 C24 C23 109.0(5) . . ?
N2 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
N2 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?

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
C2 S2 C1 S1 178.1(4) . . . . ?
C2 S2 C1 S3 -2.9(4) . . . . ?
C3 S3 C1 S1 -178.7(5) . . . . ?
C3 S3 C1 S2 2.3(4) . . . . ?
C1 S2 C2 C3 2.6(5) . . . . ?
C1 S2 C2 S4 -179.4(4) . . . . ?
Au1 S4 C2 C3 -6.2(5) . . . . ?
Au1 S4 C2 S2 176.0(3) . . . . ?
S2 C2 C3 S3 -1.5(6) . . . . ?
S4 C2 C3 S3 -179.3(3) . . . . ?
S2 C2 C3 S5 176.8(3) . . . . ?
S4 C2 C3 S5 -1.1(8) . . . . ?
C1 S3 C3 C2 -0.5(5) . . . . ?
C1 S3 C3 S5 -178.8(4) . . . . ?
Au1 S5 C3 C2 7.7(5) . . . . ?
Au1 S5 C3 S3 -174.2(3) . . . . ?
C6 S8 C4 C5 2.2(5) . . . . ?
C6 S8 C4 S6 -177.5(4) . . . . ?
Au1 S6 C4 C5 -7.6(5) . . . . ?
Au1 S6 C4 S8 172.1(3) . . . . ?
S8 C4 C5 S9 0.1(6) . . . . ?
S6 C4 C5 S9 179.8(3) . . . . ?
S8 C4 C5 S7 -177.9(3) . . . . ?
S6 C4 C5 S7 1.9(8) . . . . ?
C6 S9 C5 C4 -2.4(5) . . . . ?
C6 S9 C5 S7 175.7(4) . . . . ?
Au1 S7 C5 C4 5.1(5) . . . . ?
Au1 S7 C5 S9 -172.8(3) . . . . ?
C5 S9 C6 S10 -179.7(5) . . . . ?
C5 S9 C6 S8 3.8(4) . . . . ?
C4 S8 C6 S10 179.8(5) . . . . ?
C4 S8 C6 S9 -3.8(4) . . . . ?
C9 S13 C7 S11 -179.7(4) . . . . ?
C9 S13 C7 S12 0.0(4) . . . . ?
C8 S12 C7 S11 179.6(4) . . . . ?
C8 S12 C7 S13 -0.2(4) . . . . ?
C7 S12 C8 C9 0.3(5) . . . . ?
C7 S12 C8 S14 -178.6(4) . . . . ?
Au2 S14 C8 C9 2.6(6) . . . . ?
Au3 S14 C8 C9 -5.3(10) . . . . ?
Au2 S14 C8 S12 -178.7(3) . . . . ?
Au3 S14 C8 S12 173.5(8) . . . . ?
S12 C8 C9 S13 -0.3(6) . . . . ?
S14 C8 C9 S13 178.5(3) . . . . ?
S12 C8 C9 S15 -177.5(3) . . . . ?
S14 C8 C9 S15 1.3(8) . . . . ?
C7 S13 C9 C8 0.2(5) . . . . ?
C7 S13 C9 S15 177.5(4) . . . . ?
Au2 S15 C9 C8 -4.2(5) . . . . ?
Au3 S15 C9 C8 3.8(10) . . . . ?
Au2 S15 C9 S13 178.6(3) . . . . ?
Au3 S15 C9 S13 -173.4(9) . . . . ?
Au3 S16 C10 C11 12.0(10) . . . . ?
Au2 S16 C10 C11 3.9(6) . . . . ?
Au3 S16 C10 S18 -167.8(9) . . . . ?
Au2 S16 C10 S18 -175.9(3) . . . . ?
C12 S18 C10 C11 -1.1(6) . . . . ?
C12 S18 C10 S16 178.7(4) . . . . ?
S16 C10 C11 S19 -178.8(3) . . . . ?
S18 C10 C11 S19 1.0(7) . . . . ?
S16 C10 C11 S17 0.5(9) . . . . ?
S18 C10 C11 S17 -179.7(4) . . . . ?
C12 S19 C11 C10 -0.5(6) . . . . ?
C12 S19 C11 S17 -179.8(4) . . . . ?
Au3 S17 C11 C10 -12.9(11) . . . . ?
Au2 S17 C11 C10 -4.5(6) . . . . ?
Au3 S17 C11 S19 166.4(9) . . . . ?
Au2 S17 C11 S19 174.7(3) . . . . ?
C10 S18 C12 S20 178.6(5) . . . . ?
C10 S18 C12 S19 0.7(5) . . . . ?
C11 S19 C12 S20 -178.1(5) . . . . ?
C11 S19 C12 S18 -0.3(5) . . . . ?
C17 N2 C13 C14 -0.8(10) . . . . ?
C24 N2 C13 C14 176.0(6) . . . . ?
N2 C13 C14 C15 0.2(11) . . . . ?
C13 C14 C15 C16 0.3(11) . . . . ?
C14 C15 C16 C17 -0.2(10) . . . . ?
C13 N2 C17 C16 0.9(9) . . . . ?
C24 N2 C17 C16 -175.9(5) . . . . ?
C13 N2 C17 C18 178.0(5) . . . . ?
C24 N2 C17 C18 1.1(8) . . . . ?
C15 C16 C17 N2 -0.4(9) . . . . ?
C15 C16 C17 C18 -177.4(6) . . . . ?
C22 N1 C18 C19 0.8(10) . . . . ?
C23 N1 C18 C19 -175.8(6) . . . . ?
C22 N1 C18 C17 -179.2(6) . . . . ?
C23 N1 C18 C17 4.2(9) . . . . ?
N2 C17 C18 N1 18.1(8) . . . . ?
C16 C17 C18 N1 -164.9(6) . . . . ?
N2 C17 C18 C19 -162.0(6) . . . . ?
C16 C17 C18 C19 15.0(9) . . . . ?
N1 C18 C19 C20 -1.5(10) . . . . ?
C17 C18 C19 C20 178.6(6) . . . . ?
C18 C19 C20 C21 0.2(11) . . . . ?
C19 C20 C21 C22 1.7(13) . . . . ?
C20 C21 C22 N1 -2.4(13) . . . . ?
C18 N1 C22 C21 1.1(12) . . . . ?
C23 N1 C22 C21 177.7(7) . . . . ?
C18 N1 C23 C24 -42.4(8) . . . . ?
C22 N1 C23 C24 140.9(7) . . . . ?
C13 N2 C24 C23 143.7(6) . . . . ?
C17 N2 C24 C23 -39.4(8) . . . . ?
N1 C23 C24 N2 58.0(7) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_24K_dark
_database_code_depnum_ccdc_archive 'CCDC 1584742'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito' 'Ehime University'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_moiety         'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.1886(17)
_cell_length_b                   14.266(2)
_cell_length_c                   23.468(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.137(4)
_cell_angle_gamma                90.0000
_cell_volume                     3675.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12821
_cell_measurement_theta_min      4.40
_cell_measurement_theta_max      30.60
_cell_measurement_temperature    20
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    2.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    9.166
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_T_max  0.632

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      20
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            81808
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         4.228
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6800
_reflns_number_gt                6565
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0846
_refine_ls_number_restraints     378
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6800
_refine_ls_number_parameters     443
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0332P)²+18.0561P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.96
_refine_diff_density_min         -1.79
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2A Au 0.00741(4) 0.15088(10) 0.75753(2) 0.00753(16) Uani 0.926(5) 1 d . U P A
1
Au2B Au 0.0022(5) 0.1200(10) 0.7526(3) 0.0068(8) Uani 0.074(5) 1 d . U P A 2
Au1 Au 0.50720(2) 0.12896(2) 0.74831(2) 0.00688(8) Uani 1 1 d . . . . .
S1 S 0.34845(16) 0.13409(14) 1.03229(7) 0.0272(4) Uani 1 1 d . . . . .
S2 S 0.40852(13) 0.03095(11) 0.93113(6) 0.0167(3) Uani 1 1 d . U . . .
S3 S 0.42719(13) 0.23303(11) 0.93385(6) 0.0169(3) Uani 1 1 d . U . . .
S4 S 0.47740(12) 0.01353(10) 0.81392(6) 0.0123(3) Uani 1 1 d . . . . .
S5 S 0.50669(12) 0.24496(10) 0.81796(6) 0.0118(3) Uani 1 1 d . . . . .
S6 S 0.50819(12) 0.01166(10) 0.67971(6) 0.0120(3) Uani 1 1 d . . . . .
S7 S 0.53718(12) 0.24368(10) 0.68174(6) 0.0124(3) Uani 1 1 d . . . . .
S8 S 0.59008(13) 0.02013(11) 0.56451(6) 0.0172(3) Uani 1 1 d . U . . .
S9 S 0.61139(13) 0.22198(11) 0.56555(6) 0.0175(3) Uani 1 1 d . U . . .
S10 S 0.68120(16) 0.11431(15) 0.46784(7) 0.0296(4) Uani 1 1 d . . . . .
S11 S -0.18573(14) 0.10708(12) 1.03274(7) 0.0205(3) Uani 1 1 d . . . . .
S12 S 0.01153(13) 0.11432(11) 0.96350(6) 0.0170(3) Uani 1 1 d . U . . .
S13 S -0.24025(13) 0.13015(10) 0.90489(6) 0.0124(3) Uani 1 1 d . U . . .
S14 S 0.11103(13) 0.12887(10) 0.85263(6) 0.0148(3) Uani 1 1 d . . . . .
S15 S -0.18011(12) 0.14400(11) 0.78567(6) 0.0130(3) Uani 1 1 d . . . . .
S16 S 0.19239(12) 0.14258(10) 0.72634(6) 0.0128(3) Uani 1 1 d . . . . .
S17 S -0.09694(12) 0.18453(11) 0.66383(6) 0.0154(3) Uani 1 1 d . . . . .
S18 S 0.24389(13) 0.14440(11) 0.60494(6) 0.0148(3) Uani 1 1 d . U . . .
S19 S -0.00807(13) 0.17804(12) 0.55037(6) 0.0187(3) Uani 1 1 d . U . . .
S20 S 0.18014(15) 0.16050(13) 0.47675(7) 0.0236(4) Uani 1 1 d . . . . .
N1 N 0.0097(4) 0.4204(4) 0.8209(2) 0.0161(10) Uani 1 1 d . . . . .
N2 N 0.1820(4) 0.3844(3) 0.7514(2) 0.0122(10) Uani 1 1 d . . . . .
C1 C 0.3908(6) 0.1331(5) 0.9686(3) 0.0189(13) Uani 1 1 d . U . . .
C2 C 0.4498(5) 0.0850(4) 0.8707(2) 0.0104(11) Uani 1 1 d . U . . .
C3 C 0.4595(5) 0.1776(4) 0.8719(2) 0.0133(11) Uani 1 1 d . U . . .
C4 C 0.5542(5) 0.0783(4) 0.6246(2) 0.0129(11) Uani 1 1 d . U . . .
C5 C 0.5641(5) 0.1713(4) 0.6252(2) 0.0125(11) Uani 1 1 d . U . . .
C6 C 0.6329(6) 0.1185(5) 0.5303(3) 0.0229(14) Uani 1 1 d . U . . .
C7 C -0.1394(5) 0.1156(4) 0.9703(3) 0.0154(12) Uani 1 1 d . U . . .
C8 C -0.1314(5) 0.1346(4) 0.8607(3) 0.0128(11) Uani 1 1 d . U . . .
C9 C -0.0136(5) 0.1278(4) 0.8879(3) 0.0138(12) Uani 1 1 d . U . . .
C10 C 0.0228(5) 0.1697(4) 0.6260(2) 0.0138(11) Uani 1 1 d . U . . .
C11 C 0.1394(5) 0.1548(4) 0.6519(2) 0.0133(11) Uani 1 1 d . U . . .
C12 C 0.1402(5) 0.1603(4) 0.5408(3) 0.0164(12) Uani 1 1 d . U . . .
C13 C 0.2690(5) 0.3779(4) 0.7196(3) 0.0146(12) Uani 1 1 d . . . . .
H8 H 0.3509 0.3672 0.7385 0.018 Uiso 1 1 calc R U . . .
C14 C 0.2425(5) 0.3862(4) 0.6604(3) 0.0160(12) Uani 1 1 d . . . . .
H7 H 0.3050 0.3814 0.6383 0.019 Uiso 1 1 calc R U . . .
C15 C 0.1229(5) 0.4018(4) 0.6333(3) 0.0187(13) Uani 1 1 d . . . . .
H6 H 0.1026 0.4079 0.5922 0.022 Uiso 1 1 calc R U . . .
C16 C 0.0334(5) 0.4084(4) 0.6658(2) 0.0174(13) Uani 1 1 d . . . . .
H5 H -0.0487 0.4190 0.6472 0.021 Uiso 1 1 calc R U . . .
C17 C 0.0625(5) 0.3997(4) 0.7258(2) 0.0134(12) Uani 1 1 d . . . . .
C18 C -0.0289(5) 0.4037(4) 0.7635(2) 0.0165(12) Uani 1 1 d . . . . .
C19 C -0.1522(5) 0.3877(4) 0.7420(3) 0.0149(12) Uani 1 1 d . . . . .
H4 H -0.1804 0.3762 0.7018 0.018 Uiso 1 1 calc R U . . .
C20 C -0.2334(6) 0.3888(4) 0.7798(3) 0.0177(13) Uani 1 1 d . . . . .
H3 H -0.3176 0.3777 0.7655 0.021 Uiso 1 1 calc R U . . .
C21 C -0.1919(6) 0.4058(5) 0.8381(3) 0.0219(14) Uani 1 1 d . . . . .
H2 H -0.2467 0.4062 0.8644 0.026 Uiso 1 1 calc R U . . .
C22 C -0.0704(6) 0.4220(5) 0.8573(3) 0.0203(13) Uani 1 1 d . . . . .
H1 H -0.0414 0.4348 0.8974 0.024 Uiso 1 1 calc R U . . .
C23 C 0.1403(5) 0.4393(4) 0.8422(3) 0.0179(13) Uani 1 1 d . . . . .
H11B H 0.1602 0.4324 0.8850 0.022 Uiso 1 1 calc R U . . .
H12A H 0.1598 0.5042 0.8323 0.022 Uiso 1 1 calc R U . . .
C24 C 0.2137(5) 0.3715(4) 0.8147(3) 0.0146(12) Uani 1 1 d . . . . .
H9A H 0.3017 0.3831 0.8286 0.017 Uiso 1 1 calc R U . . .
H10B H 0.1953 0.3065 0.8250 0.017 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au2A S15 2.3201(14) . ?
Au2A S16 2.3278(14) . ?
Au2A S14 2.3290(15) . ?
Au2A S17 2.3319(15) . ?
Au2B S15 2.344(6) . ?
Au2B S16 2.349(6) . ?
Au2B S17 2.350(6) . ?
Au2B S14 2.431(7) . ?
Au1 S4 2.3220(14) . ?
Au1 S6 2.3237(14) . ?
Au1 S5 2.3267(14) . ?
Au1 S7 2.3313(14) . ?
S1 C1 1.654(6) . ?
S2 C1 1.732(7) . ?
S2 C2 1.753(5) . ?
S3 C1 1.729(7) . ?
S3 C3 1.753(6) . ?
S4 C2 1.751(6) . ?
S5 C3 1.751(6) . ?
S6 C4 1.760(6) . ?
S7 C5 1.753(6) . ?
S8 C6 1.730(7) . ?
S8 C4 1.749(6) . ?
S9 C6 1.732(7) . ?
S9 C5 1.746(6) . ?
S10 C6 1.657(7) . ?
S11 C7 1.652(6) . ?
S12 C7 1.726(6) . ?
S12 C9 1.752(6) . ?
S13 C7 1.732(6) . ?
S13 C8 1.746(6) . ?
S14 C9 1.754(6) . ?
S15 C8 1.745(6) . ?
S16 C11 1.742(6) . ?
S17 C10 1.757(6) . ?
S18 C12 1.729(6) . ?
S18 C11 1.761(6) . ?
S19 C12 1.735(6) . ?
S19 C10 1.746(6) . ?
S20 C12 1.648(6) . ?
N1 C18 1.352(7) . ?
N1 C22 1.354(7) . ?
N1 C23 1.476(7) . ?
N2 C13 1.340(8) . ?
N2 C17 1.373(7) . ?
N2 C24 1.471(7) . ?
C2 C3 1.325(9) . ?
C4 C5 1.331(9) . ?
C8 C9 1.353(8) . ?
C10 C11 1.345(8) . ?
C13 C14 1.369(8) . ?
C13 H8 0.9500 . ?
C14 C15 1.384(8) . ?
C14 H7 0.9500 . ?
C15 C16 1.374(8) . ?
C15 H6 0.9500 . ?
C16 C17 1.388(8) . ?
C16 H5 0.9500 . ?
C17 C18 1.477(8) . ?
C18 C19 1.394(8) . ?
C19 C20 1.386(8) . ?
C19 H4 0.9500 . ?
C20 C21 1.379(9) . ?
C20 H3 0.9500 . ?
C21 C22 1.367(9) . ?
C21 H2 0.9500 . ?
C22 H1 0.9500 . ?
C23 C24 1.493(8) . ?
C23 H11B 0.9900 . ?
C23 H12A 0.9900 . ?
C24 H9A 0.9900 . ?
C24 H10B 0.9900 . ?

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
S15 Au2A S16 174.38(9) . . ?
S15 Au2A S14 91.82(5) . . ?
S16 Au2A S14 89.21(5) . . ?
S15 Au2A S17 87.80(5) . . ?
S16 Au2A S17 91.58(5) . . ?
S14 Au2A S17 175.82(9) . . ?
S15 Au2B S16 163.2(7) . . ?
S15 Au2B S17 86.8(2) . . ?
S16 Au2B S17 90.6(2) . . ?
S15 Au2B S14 88.7(2) . . ?
S16 Au2B S14 86.3(2) . . ?
S17 Au2B S14 153.9(7) . . ?
S4 Au1 S6 88.24(5) . . ?
S4 Au1 S5 91.06(5) . . ?
S6 Au1 S5 179.26(5) . . ?
S4 Au1 S7 179.42(5) . . ?
S6 Au1 S7 91.18(5) . . ?
S5 Au1 S7 89.52(5) . . ?
C1 S2 C2 96.6(3) . . ?
C1 S3 C3 97.1(3) . . ?
C2 S4 Au1 99.24(19) . . ?
C3 S5 Au1 99.2(2) . . ?
C4 S6 Au1 99.3(2) . . ?
C5 S7 Au1 99.3(2) . . ?
C6 S8 C4 96.7(3) . . ?
C6 S9 C5 97.0(3) . . ?
C7 S12 C9 97.1(3) . . ?
C7 S13 C8 96.9(3) . . ?
C9 S14 Au2A 99.2(2) . . ?
C9 S14 Au2B 99.2(2) . . ?
C8 S15 Au2A 99.62(19) . . ?
C8 S15 Au2B 101.6(2) . . ?
C11 S16 Au2A 99.17(19) . . ?
C11 S16 Au2B 97.3(2) . . ?
C10 S17 Au2A 99.2(2) . . ?
C10 S17 Au2B 97.2(2) . . ?
C12 S18 C11 96.8(3) . . ?
C12 S19 C10 96.6(3) . . ?
C18 N1 C22 120.6(5) . . ?
C18 N1 C23 118.3(5) . . ?
C22 N1 C23 121.0(5) . . ?
C13 N2 C17 121.3(5) . . ?
C13 N2 C24 119.7(5) . . ?
C17 N2 C24 119.0(5) . . ?
S1 C1 S3 123.6(4) . . ?
S1 C1 S2 123.1(4) . . ?
S3 C1 S2 113.2(3) . . ?
C3 C2 S4 124.8(4) . . ?
C3 C2 S2 117.0(4) . . ?
S4 C2 S2 118.2(3) . . ?
C2 C3 S5 124.5(4) . . ?
C2 C3 S3 116.0(4) . . ?
S5 C3 S3 119.4(4) . . ?
C5 C4 S8 116.7(4) . . ?
C5 C4 S6 124.5(4) . . ?
S8 C4 S6 118.8(4) . . ?
C4 C5 S9 116.3(4) . . ?
C4 C5 S7 124.6(4) . . ?
S9 C5 S7 119.1(3) . . ?
S10 C6 S8 123.3(4) . . ?
S10 C6 S9 123.5(4) . . ?
S8 C6 S9 113.1(4) . . ?
S11 C7 S12 124.1(4) . . ?
S11 C7 S13 122.2(4) . . ?
S12 C7 S13 113.7(3) . . ?
C9 C8 S15 124.6(4) . . ?
C9 C8 S13 116.4(4) . . ?
S15 C8 S13 119.0(3) . . ?
C8 C9 S12 115.9(4) . . ?
C8 C9 S14 124.6(5) . . ?
S12 C9 S14 119.5(3) . . ?
C11 C10 S19 117.0(4) . . ?
C11 C10 S17 124.0(4) . . ?
S19 C10 S17 119.0(3) . . ?
C10 C11 S16 125.5(4) . . ?
C10 C11 S18 115.7(4) . . ?
S16 C11 S18 118.7(3) . . ?
S20 C12 S18 122.6(4) . . ?
S20 C12 S19 123.6(4) . . ?
S18 C12 S19 113.8(3) . . ?
N2 C13 C14 121.4(6) . . ?
N2 C13 H8 119.3 . . ?
C14 C13 H8 119.3 . . ?
C13 C14 C15 118.7(6) . . ?
C13 C14 H7 120.6 . . ?
C15 C14 H7 120.6 . . ?
C16 C15 C14 120.0(6) . . ?
C16 C15 H6 120.0 . . ?
C14 C15 H6 120.0 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H5 119.9 . . ?
C17 C16 H5 119.9 . . ?
N2 C17 C16 118.4(5) . . ?
N2 C17 C18 118.2(5) . . ?
C16 C17 C18 123.4(5) . . ?
N1 C18 C19 119.5(5) . . ?
N1 C18 C17 118.6(5) . . ?
C19 C18 C17 121.9(5) . . ?
C20 C19 C18 119.5(6) . . ?
C20 C19 H4 120.3 . . ?
C18 C19 H4 120.3 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H3 120.0 . . ?
C19 C20 H3 120.0 . . ?
C22 C21 C20 118.7(5) . . ?
C22 C21 H2 120.6 . . ?
C20 C21 H2 120.6 . . ?
N1 C22 C21 121.7(6) . . ?
N1 C22 H1 119.1 . . ?
C21 C22 H1 119.1 . . ?
N1 C23 C24 109.0(5) . . ?
N1 C23 H11B 109.9 . . ?
C24 C23 H11B 109.9 . . ?
N1 C23 H12A 109.9 . . ?
C24 C23 H12A 109.9 . . ?
H11B C23 H12A 108.3 . . ?
N2 C24 C23 108.1(5) . . ?
N2 C24 H9A 110.1 . . ?
C23 C24 H9A 110.1 . . ?
N2 C24 H10B 110.1 . . ?
C23 C24 H10B 110.1 . . ?
H9A C24 H10B 108.4 . . ?

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
C3 S3 C1 S1 -179.5(4) . . . . ?
C3 S3 C1 S2 2.8(4) . . . . ?
C2 S2 C1 S1 179.1(4) . . . . ?
C2 S2 C1 S3 -3.2(4) . . . . ?
Au1 S4 C2 C3 -6.1(5) . . . . ?
Au1 S4 C2 S2 174.9(3) . . . . ?
C1 S2 C2 C3 2.5(5) . . . . ?
C1 S2 C2 S4 -178.5(3) . . . . ?
S4 C2 C3 S5 -2.2(7) . . . . ?
S2 C2 C3 S5 176.8(3) . . . . ?
S4 C2 C3 S3 -179.9(3) . . . . ?
S2 C2 C3 S3 -0.9(6) . . . . ?
Au1 S5 C3 C2 9.1(5) . . . . ?
Au1 S5 C3 S3 -173.3(3) . . . . ?
C1 S3 C3 C2 -1.1(5) . . . . ?
C1 S3 C3 S5 -179.0(4) . . . . ?
C6 S8 C4 C5 2.6(5) . . . . ?
C6 S8 C4 S6 -177.4(4) . . . . ?
Au1 S6 C4 C5 -8.4(5) . . . . ?
Au1 S6 C4 S8 171.5(3) . . . . ?
S8 C4 C5 S9 0.1(6) . . . . ?
S6 C4 C5 S9 -179.9(3) . . . . ?
S8 C4 C5 S7 -178.1(3) . . . . ?
S6 C4 C5 S7 1.9(7) . . . . ?
C6 S9 C5 C4 -2.7(5) . . . . ?
C6 S9 C5 S7 175.6(4) . . . . ?
Au1 S7 C5 C4 5.9(5) . . . . ?
Au1 S7 C5 S9 -172.2(3) . . . . ?
C4 S8 C6 S10 179.4(4) . . . . ?
C4 S8 C6 S9 -4.3(4) . . . . ?
C5 S9 C6 S10 -179.4(4) . . . . ?
C5 S9 C6 S8 4.3(4) . . . . ?
C9 S12 C7 S11 -179.2(4) . . . . ?
C9 S12 C7 S13 -0.8(4) . . . . ?
C8 S13 C7 S11 179.4(4) . . . . ?
C8 S13 C7 S12 1.0(4) . . . . ?
Au2A S15 C8 C9 -3.8(6) . . . . ?
Au2B S15 C8 C9 7.5(7) . . . . ?
Au2A S15 C8 S13 178.3(3) . . . . ?
Au2B S15 C8 S13 -170.5(5) . . . . ?
C7 S13 C8 C9 -0.9(5) . . . . ?
C7 S13 C8 S15 177.2(4) . . . . ?
S15 C8 C9 S12 -177.5(3) . . . . ?
S13 C8 C9 S12 0.5(6) . . . . ?
S15 C8 C9 S14 1.1(8) . . . . ?
S13 C8 C9 S14 179.1(3) . . . . ?
C7 S12 C9 C8 0.2(5) . . . . ?
C7 S12 C9 S14 -178.5(4) . . . . ?
Au2A S14 C9 C8 2.3(5) . . . . ?
Au2B S14 C9 C8 -8.5(6) . . . . ?
Au2A S14 C9 S12 -179.2(3) . . . . ?
Au2B S14 C9 S12 170.0(4) . . . . ?
C12 S19 C10 C11 0.7(5) . . . . ?
C12 S19 C10 S17 178.8(4) . . . . ?
Au2A S17 C10 C11 -6.9(5) . . . . ?
Au2B S17 C10 C11 -18.1(6) . . . . ?
Au2A S17 C10 S19 175.1(3) . . . . ?
Au2B S17 C10 S19 164.0(5) . . . . ?
S19 C10 C11 S16 -179.2(3) . . . . ?
S17 C10 C11 S16 2.8(8) . . . . ?
S19 C10 C11 S18 -0.8(7) . . . . ?
S17 C10 C11 S18 -178.7(3) . . . . ?
Au2A S16 C11 C10 3.2(6) . . . . ?
Au2B S16 C11 C10 14.4(7) . . . . ?
Au2A S16 C11 S18 -175.2(3) . . . . ?
Au2B S16 C11 S18 -164.1(5) . . . . ?
C12 S18 C11 C10 0.4(5) . . . . ?
C12 S18 C11 S16 179.0(4) . . . . ?
C11 S18 C12 S20 179.0(4) . . . . ?
C11 S18 C12 S19 0.1(4) . . . . ?
C10 S19 C12 S20 -179.3(4) . . . . ?
C10 S19 C12 S18 -0.4(4) . . . . ?
C17 N2 C13 C14 0.1(8) . . . . ?
C24 N2 C13 C14 177.7(5) . . . . ?
N2 C13 C14 C15 0.0(9) . . . . ?
C13 C14 C15 C16 -0.1(9) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C13 N2 C17 C16 -0.1(8) . . . . ?
C24 N2 C17 C16 -177.7(5) . . . . ?
C13 N2 C17 C18 178.5(5) . . . . ?
C24 N2 C17 C18 0.9(8) . . . . ?
C15 C16 C17 N2 0.0(9) . . . . ?
C15 C16 C17 C18 -178.5(6) . . . . ?
C22 N1 C18 C19 -0.3(9) . . . . ?
C23 N1 C18 C19 -178.6(5) . . . . ?
C22 N1 C18 C17 -178.1(5) . . . . ?
C23 N1 C18 C17 3.7(8) . . . . ?
N2 C17 C18 N1 19.4(8) . . . . ?
C16 C17 C18 N1 -162.1(6) . . . . ?
N2 C17 C18 C19 -158.3(6) . . . . ?
C16 C17 C18 C19 20.3(9) . . . . ?
N1 C18 C19 C20 -0.2(9) . . . . ?
C17 C18 C19 C20 177.4(5) . . . . ?
C18 C19 C20 C21 0.2(9) . . . . ?
C19 C20 C21 C22 0.4(9) . . . . ?
C18 N1 C22 C21 1.0(9) . . . . ?
C23 N1 C22 C21 179.2(6) . . . . ?
C20 C21 C22 N1 -1.0(10) . . . . ?
C18 N1 C23 C24 -43.7(7) . . . . ?
C22 N1 C23 C24 138.1(6) . . . . ?
C13 N2 C24 C23 142.1(5) . . . . ?
C17 N2 C24 C23 -40.2(7) . . . . ?
N1 C23 C24 N2 59.9(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Au(dmit)2]2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
