# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_22
_database_code_depnum_ccdc_archive 'CCDC 1584054'
_audit_update_record             
;
2018-02-15 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;

_audit_creation_date             2018-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C23 H16 Au N3, 2(C F3 O3 S)'
_chemical_formula_sum            'C25 H16 Au F6 N3 O6 S2'
_chemical_formula_weight         829.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.874(2)
_cell_length_b                   12.657(3)
_cell_length_c                   12.941(3)
_cell_angle_alpha                113.14(3)
_cell_angle_beta                 102.02(3)
_cell_angle_gamma                104.25(3)
_cell_volume                     1354.4(6)
_cell_formula_units_Z            1.82
_cell_measurement_reflns_used    5622
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      1.82
_shelx_estimated_absorpt_T_max   0.189
_shelx_estimated_absorpt_T_min   0.109
_exptl_absorpt_coefficient_mu    12.467
_exptl_absorpt_correction_T_max  0.3966
_exptl_absorpt_correction_T_min  0.2640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4785
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.564
_diffrn_reflns_theta_max         66.564
_diffrn_reflns_theta_min         3.953
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Supernova'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4514
_reflns_number_total             4785
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Using the TwinRotMat routine in Platon a twin with a BASF of 0.20 was identified. An HKLF 5 file was generated and used for further refinement. This did not result in an non-NDP thermal parameter at N1 during attempted anisotropic refinement, likely due to absorption resulting from an overly large crystal. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       â\/E?CrysAlis
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.768
_refine_diff_density_min         -2.079
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+13.5598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1184
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.808(2)
 0.192(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C34(H34), C36(H36), C37(H37), C53(H53), C54(H54), C111(H111),
 C110(H110), C109(H109), C108(H108), C107(H107), C106(H106), C104(H104),
 C103(H103), C102(H102), C101(H101)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.34284(4) 0.07057(3) 0.16714(3) 0.02349(12) Uani 1 1 d . . . . .
N1 N 0.4269(6) 0.1646(5) 0.3419(4) 0.0072(10) Uiso 1 1 d . U . . .
N2 N 0.2369(7) 0.1936(6) 0.1917(6) 0.0230(13) Uani 1 1 d . . . . .
N3 N 0.4744(7) -0.0228(6) 0.1984(6) 0.0239(14) Uani 1 1 d . . . . .
C1 C 0.2607(9) -0.0227(8) -0.0106(7) 0.0294(18) Uani 1 1 d . . . . .
C25 C 0.3821(9) 0.2582(7) 0.3960(7) 0.0245(16) Uani 1 1 d . . . . .
C27 C 0.2774(9) 0.2772(8) 0.3108(7) 0.0262(17) Uani 1 1 d . . . . .
C32 C 0.4930(10) -0.1166(8) 0.1174(8) 0.0337(19) Uani 1 1 d . . . . .
H32 H 0.442807 -0.145823 0.034825 0.040 Uiso 1 1 calc R . . . .
C34 C 0.0845(10) 0.2932(9) 0.1385(8) 0.035(2) Uani 1 1 d . . . . .
H34 H 0.015669 0.297250 0.078092 0.042 Uiso 1 1 calc R . . . .
C36 C 0.2208(10) 0.3694(8) 0.3454(8) 0.0315(18) Uani 1 1 d . . . . .
H36 H 0.247942 0.426079 0.427442 0.038 Uiso 1 1 calc R . . . .
C37 C 0.5849(10) -0.1728(8) 0.1514(8) 0.0338(19) Uani 1 1 d . . . . .
H37 H 0.597113 -0.240496 0.092855 0.041 Uiso 1 1 calc R . . . .
C2 C 0.2124(10) -0.0778(8) -0.1149(8) 0.0314(18) Uani 1 1 d . . . . .
C50 C 0.1506(10) -0.1428(8) -0.2440(7) 0.0311(18) Uani 1 1 d . . . . .
C51 C 0.5189(9) 0.1285(7) 0.4010(7) 0.0257(16) Uani 1 1 d . . . . .
C53 C 0.1452(10) 0.2040(9) 0.1077(8) 0.0328(19) Uani 1 1 d . . . . .
H53 H 0.121736 0.148884 0.025662 0.039 Uiso 1 1 calc R . . . .
C54 C 0.6379(10) -0.0301(8) 0.3567(8) 0.0322(18) Uani 1 1 d . . . . .
H54 H 0.687272 0.000508 0.439609 0.039 Uiso 1 1 calc R . . . .
C55 C 0.5456(9) 0.0223(7) 0.3188(7) 0.0248(16) Uani 1 1 d . . . . .
S3 S 0.0984(2) 0.85005(19) 0.24691(18) 0.0282(4) Uani 1 1 d . . . . .
F8 F 0.1221(7) 0.6469(6) 0.2438(6) 0.0527(15) Uani 1 1 d . . . . .
F10 F 0.2097(10) 0.6983(7) 0.1240(9) 0.083(3) Uani 1 1 d . . . . .
F42 F -0.0240(9) 0.6207(6) 0.0812(6) 0.067(2) Uani 1 1 d . . . . .
O12 O -0.0226(8) 0.8328(7) 0.2908(7) 0.0488(18) Uani 1 1 d . . . . .
O17 O 0.0768(8) 0.8858(6) 0.1541(6) 0.0414(15) Uani 1 1 d . . . . .
O23 O 0.2436(7) 0.9185(6) 0.3378(6) 0.0408(15) Uani 1 1 d . . . . .
C22 C 0.1019(12) 0.6954(9) 0.1698(9) 0.043(2) Uani 1 1 d . . . . .
S1 S 0.5613(3) 0.4068(2) 0.2181(2) 0.0340(5) Uani 1 1 d . . . . .
F35 F 0.8165(8) 0.4569(8) 0.1854(9) 0.080(2) Uani 1 1 d . . . . .
O7 O 0.6408(9) 0.4403(7) 0.3404(6) 0.0494(18) Uani 1 1 d . . . . .
O30 O 0.5265(8) 0.2803(6) 0.1375(6) 0.0466(17) Uani 1 1 d . . . . .
O38 O 0.4442(8) 0.4540(7) 0.2038(7) 0.0524(19) Uani 1 1 d . . . . .
C56 C 0.6948(12) 0.4876(10) 0.1734(11) 0.049(3) Uani 1 1 d . . . . .
C111 C 0.4401(10) 0.3251(8) 0.5190(7) 0.0293(18) Uani 1 1 d . . . . .
H111 H 0.413863 0.393483 0.559796 0.035 Uiso 1 1 calc R . . . .
C110 C 0.5360(10) 0.2919(8) 0.5816(7) 0.0316(19) Uani 1 1 d . . . . .
H110 H 0.575378 0.337534 0.666348 0.038 Uiso 1 1 calc R . . . .
F102 F 0.6413(9) 0.4617(8) 0.0601(7) 0.074(2) Uani 1 1 d . . . . .
C109 C 0.6585(11) -0.1292(9) 0.2717(9) 0.037(2) Uani 1 1 d . . . . .
H109 H 0.722525 -0.166215 0.296532 0.045 Uiso 1 1 calc R . . . .
C108 C 0.0568(11) -0.1041(9) -0.3062(8) 0.036(2) Uani 1 1 d . . . . .
H108 H 0.033369 -0.034750 -0.263441 0.044 Uiso 1 1 calc R . . . .
C107 C 0.5769(9) 0.1935(8) 0.5242(7) 0.0299(18) Uani 1 1 d . . . . .
H107 H 0.643352 0.171208 0.568631 0.036 Uiso 1 1 calc R . . . .
C106 C 0.1826(11) -0.2459(9) -0.3075(8) 0.038(2) Uani 1 1 d . . . . .
H106 H 0.245880 -0.273132 -0.266420 0.045 Uiso 1 1 calc R . . . .
F101 F 0.7389(9) 0.6082(6) 0.2393(8) 0.081(2) Uani 1 1 d . . . . .
C104 C 0.1231(10) 0.3775(9) 0.2572(9) 0.037(2) Uani 1 1 d . . . . .
H104 H 0.082847 0.440683 0.278272 0.044 Uiso 1 1 calc R . . . .
C103 C 0.0336(13) -0.2674(11) -0.4926(9) 0.054(3) Uani 1 1 d . . . . .
H103 H -0.002676 -0.307648 -0.577551 0.065 Uiso 1 1 calc R . . . .
C102 C 0.1204(12) -0.3086(10) -0.4321(9) 0.050(3) Uani 1 1 d . . . . .
H102 H 0.138426 -0.380893 -0.475556 0.060 Uiso 1 1 calc R . . . .
C101 C -0.0010(13) -0.1664(12) -0.4290(9) 0.052(3) Uani 1 1 d . . . . .
H101 H -0.065147 -0.140332 -0.470678 0.063 Uiso 1 1 calc R . . . .


_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 N1 1.959(5) . ?
Au1 N2 2.043(6) . ?
Au1 N3 2.040(6) . ?
Au1 C1 1.990(8) . ?
N1 C25 1.350(9) . ?
N1 C51 1.345(9) . ?
N2 C27 1.381(10) . ?
N2 C53 1.334(11) . ?
N3 C32 1.325(11) . ?
N3 C55 1.376(11) . ?
C1 C2 1.169(12) . ?
C25 C27 1.483(11) . ?
C25 C111 1.378(11) . ?
C27 C36 1.374(12) . ?
C32 H32 0.9500 . ?
C32 C37 1.385(13) . ?
C34 H34 0.9500 . ?
C34 C53 1.368(13) . ?
C34 C104 1.382(14) . ?
C36 H36 0.9500 . ?
C36 C104 1.388(12) . ?
C37 H37 0.9500 . ?
C37 C109 1.383(14) . ?
C2 C50 1.445(12) . ?
C50 C108 1.403(13) . ?
C50 C106 1.395(13) . ?
C51 C55 1.475(11) . ?
C51 C107 1.380(12) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.370(12) . ?
C54 C109 1.399(13) . ?
S3 O12 1.432(7) . ?
S3 O17 1.435(6) . ?
S3 O23 1.441(7) . ?
S3 C22 1.828(10) . ?
F8 C22 1.333(12) . ?
F10 C22 1.322(12) . ?
F42 C22 1.315(12) . ?
S1 O7 1.446(7) . ?
S1 O30 1.428(7) . ?
S1 O38 1.437(8) . ?
S1 C56 1.799(11) . ?
F35 C56 1.348(13) . ?
C56 F102 1.323(14) . ?
C56 F101 1.320(13) . ?
C111 H111 0.9500 . ?
C111 C110 1.369(12) . ?
C110 H110 0.9500 . ?
C110 C107 1.382(12) . ?
C109 H109 0.9500 . ?
C108 H108 0.9500 . ?
C108 C101 1.374(14) . ?
C107 H107 0.9500 . ?
C106 H106 0.9500 . ?
C106 C102 1.396(14) . ?
C104 H104 0.9500 . ?
C103 H103 0.9500 . ?
C103 C102 1.372(17) . ?
C103 C101 1.390(17) . ?
C102 H102 0.9500 . ?
C101 H101 0.9500 . ?

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
N1 Au1 N2 81.4(2) . . ?
N1 Au1 N3 81.0(2) . . ?
N1 Au1 C1 178.9(3) . . ?
N3 Au1 N2 162.4(3) . . ?
C1 Au1 N2 98.6(3) . . ?
C1 Au1 N3 99.0(3) . . ?
C25 N1 Au1 117.5(5) . . ?
C51 N1 Au1 118.4(5) . . ?
C51 N1 C25 124.0(6) . . ?
C27 N2 Au1 112.3(5) . . ?
C53 N2 Au1 127.5(6) . . ?
C53 N2 C27 120.0(7) . . ?
C32 N3 Au1 126.9(6) . . ?
C32 N3 C55 121.3(7) . . ?
C55 N3 Au1 111.8(5) . . ?
C2 C1 Au1 179.8(10) . . ?
N1 C25 C27 113.4(6) . . ?
N1 C25 C111 118.2(7) . . ?
C111 C25 C27 128.4(7) . . ?
N2 C27 C25 115.4(7) . . ?
C36 C27 N2 121.1(7) . . ?
C36 C27 C25 123.5(7) . . ?
N3 C32 H32 119.6 . . ?
N3 C32 C37 120.8(8) . . ?
C37 C32 H32 119.6 . . ?
C53 C34 H34 119.9 . . ?
C53 C34 C104 120.2(8) . . ?
C104 C34 H34 119.9 . . ?
C27 C36 H36 120.9 . . ?
C27 C36 C104 118.2(8) . . ?
C104 C36 H36 120.9 . . ?
C32 C37 H37 120.4 . . ?
C109 C37 C32 119.2(8) . . ?
C109 C37 H37 120.4 . . ?
C1 C2 C50 178.1(10) . . ?
C108 C50 C2 120.5(8) . . ?
C106 C50 C2 119.9(9) . . ?
C106 C50 C108 119.6(8) . . ?
N1 C51 C55 112.0(7) . . ?
N1 C51 C107 118.6(7) . . ?
C107 C51 C55 129.4(8) . . ?
N2 C53 C34 120.6(8) . . ?
N2 C53 H53 119.7 . . ?
C34 C53 H53 119.7 . . ?
C55 C54 H54 120.4 . . ?
C55 C54 C109 119.2(8) . . ?
C109 C54 H54 120.4 . . ?
N3 C55 C51 116.7(7) . . ?
C54 C55 N3 119.9(8) . . ?
C54 C55 C51 123.3(8) . . ?
O12 S3 O17 115.4(4) . . ?
O12 S3 O23 115.0(5) . . ?
O12 S3 C22 104.5(5) . . ?
O17 S3 O23 113.7(4) . . ?
O17 S3 C22 102.8(5) . . ?
O23 S3 C22 103.2(4) . . ?
F8 C22 S3 111.3(7) . . ?
F10 C22 S3 110.7(7) . . ?
F10 C22 F8 108.6(9) . . ?
F42 C22 S3 111.0(8) . . ?
F42 C22 F8 107.7(8) . . ?
F42 C22 F10 107.5(9) . . ?
O7 S1 C56 104.7(5) . . ?
O30 S1 O7 112.8(5) . . ?
O30 S1 O38 116.3(5) . . ?
O30 S1 C56 103.1(5) . . ?
O38 S1 O7 114.8(4) . . ?
O38 S1 C56 103.2(5) . . ?
F35 C56 S1 111.1(8) . . ?
F102 C56 S1 112.4(7) . . ?
F102 C56 F35 106.5(10) . . ?
F101 C56 S1 111.2(9) . . ?
F101 C56 F35 107.6(9) . . ?
F101 C56 F102 107.8(10) . . ?
C25 C111 H111 120.4 . . ?
C110 C111 C25 119.1(8) . . ?
C110 C111 H111 120.4 . . ?
C111 C110 H110 119.2 . . ?
C111 C110 C107 121.5(7) . . ?
C107 C110 H110 119.2 . . ?
C37 C109 C54 119.5(8) . . ?
C37 C109 H109 120.3 . . ?
C54 C109 H109 120.3 . . ?
C50 C108 H108 120.0 . . ?
C101 C108 C50 120.0(9) . . ?
C101 C108 H108 120.0 . . ?
C51 C107 C110 118.5(8) . . ?
C51 C107 H107 120.8 . . ?
C110 C107 H107 120.8 . . ?
C50 C106 H106 120.4 . . ?
C50 C106 C102 119.1(10) . . ?
C102 C106 H106 120.4 . . ?
C34 C104 C36 119.7(9) . . ?
C34 C104 H104 120.1 . . ?
C36 C104 H104 120.1 . . ?
C102 C103 H103 120.2 . . ?
C102 C103 C101 119.7(9) . . ?
C101 C103 H103 120.2 . . ?
C106 C102 H102 119.5 . . ?
C103 C102 C106 121.0(10) . . ?
C103 C102 H102 119.5 . . ?
C108 C101 C103 120.5(10) . . ?
C108 C101 H101 119.7 . . ?
C103 C101 H101 119.7 . . ?

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
Au1 N1 C25 C27 -2.1(9) . . . . ?
Au1 N1 C25 C111 179.9(6) . . . . ?
Au1 N1 C51 C55 2.5(8) . . . . ?
Au1 N1 C51 C107 -179.2(6) . . . . ?
Au1 N2 C27 C25 -2.6(9) . . . . ?
Au1 N2 C27 C36 178.4(7) . . . . ?
Au1 N2 C53 C34 -178.8(6) . . . . ?
Au1 N3 C32 C37 -179.1(6) . . . . ?
Au1 N3 C55 C51 -1.6(8) . . . . ?
Au1 N3 C55 C54 179.4(6) . . . . ?
N1 C25 C27 N2 3.1(11) . . . . ?
N1 C25 C27 C36 -177.9(8) . . . . ?
N1 C25 C111 C110 -2.4(13) . . . . ?
N1 C51 C55 N3 -0.4(10) . . . . ?
N1 C51 C55 C54 178.5(7) . . . . ?
N1 C51 C107 C110 1.0(13) . . . . ?
N2 C27 C36 C104 -0.8(13) . . . . ?
N3 C32 C37 C109 -0.5(14) . . . . ?
C25 N1 C51 C55 178.7(7) . . . . ?
C25 N1 C51 C107 -3.0(11) . . . . ?
C25 C27 C36 C104 -179.7(8) . . . . ?
C25 C111 C110 C107 0.6(14) . . . . ?
C27 N2 C53 C34 -3.2(13) . . . . ?
C27 C25 C111 C110 180.0(9) . . . . ?
C27 C36 C104 C34 0.5(14) . . . . ?
C32 N3 C55 C51 179.0(8) . . . . ?
C32 N3 C55 C54 0.0(12) . . . . ?
C32 C37 C109 C54 0.6(14) . . . . ?
C2 C50 C108 C101 179.8(9) . . . . ?
C2 C50 C106 C102 179.2(9) . . . . ?
C50 C108 C101 C103 -0.6(16) . . . . ?
C50 C106 C102 C103 2.6(16) . . . . ?
C51 N1 C25 C27 -178.3(7) . . . . ?
C51 N1 C25 C111 3.7(11) . . . . ?
C53 N2 C27 C25 -178.8(8) . . . . ?
C53 N2 C27 C36 2.1(13) . . . . ?
C53 C34 C104 C36 -1.6(14) . . . . ?
C55 N3 C32 C37 0.2(13) . . . . ?
C55 C51 C107 C110 179.0(8) . . . . ?
C55 C54 C109 C37 -0.4(14) . . . . ?
O12 S3 C22 F8 -59.4(8) . . . . ?
O12 S3 C22 F10 179.7(8) . . . . ?
O12 S3 C22 F42 60.5(8) . . . . ?
O17 S3 C22 F8 179.7(7) . . . . ?
O17 S3 C22 F10 58.8(9) . . . . ?
O17 S3 C22 F42 -60.4(8) . . . . ?
O23 S3 C22 F8 61.2(8) . . . . ?
O23 S3 C22 F10 -59.6(9) . . . . ?
O23 S3 C22 F42 -178.8(7) . . . . ?
O7 S1 C56 F35 57.5(10) . . . . ?
O7 S1 C56 F102 176.8(8) . . . . ?
O7 S1 C56 F101 -62.3(9) . . . . ?
O30 S1 C56 F35 -60.7(10) . . . . ?
O30 S1 C56 F102 58.6(9) . . . . ?
O30 S1 C56 F101 179.5(8) . . . . ?
O38 S1 C56 F35 177.9(8) . . . . ?
O38 S1 C56 F102 -62.8(9) . . . . ?
O38 S1 C56 F101 58.1(9) . . . . ?
C111 C25 C27 N2 -179.2(8) . . . . ?
C111 C25 C27 C36 -0.2(15) . . . . ?
C111 C110 C107 C51 0.2(14) . . . . ?
C109 C54 C55 N3 0.1(13) . . . . ?
C109 C54 C55 C51 -178.8(8) . . . . ?
C108 C50 C106 C102 0.0(14) . . . . ?
C107 C51 C55 N3 -178.5(8) . . . . ?
C107 C51 C55 C54 0.4(14) . . . . ?
C106 C50 C108 C101 -1.0(15) . . . . ?
C104 C34 C53 N2 3.0(14) . . . . ?
C102 C103 C101 C108 3.1(18) . . . . ?
C101 C103 C102 C106 -4.2(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.808(2)
2 0.192(2)
####################################################################### 
# 
# 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_21
_database_code_depnum_ccdc_archive 'CCDC 1584055'
_audit_update_record             
;
2018-02-15 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;

_audit_creation_date             2018-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H14 Au N3 O2, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C21 H17 Au F6 N4 O8 S2'
_chemical_formula_weight         828.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.1234(2)
_cell_length_b                   31.6755(7)
_cell_length_c                   10.6500(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.202(2)
_cell_angle_gamma                90
_cell_volume                     2738.36(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      77.0760
_cell_measurement_theta_min      4.3560
_shelx_estimated_absorpt_T_max   0.318
_shelx_estimated_absorpt_T_min   0.191
_exptl_absorpt_coefficient_mu    12.394
_exptl_absorpt_correction_T_max  0.3178
_exptl_absorpt_correction_T_min  0.1907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25405
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.492
_diffrn_reflns_theta_min         4.383
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Supernova'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4839
_reflns_number_total             5582
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       â\/E?CrysAlis
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+2.8704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00Y(H00Y), C010(H010), C012(H012)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C016(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.11901(2) 0.36749(2) 0.47498(2) 0.03159(9) Uani 1 1 d . . . . .
S002 S 0.75601(15) 0.30731(4) 1.32073(12) 0.0375(3) Uani 1 1 d . . . . .
S003 S 0.27973(17) 0.40435(5) 0.79737(15) 0.0481(3) Uani 1 1 d . . . . .
O1 O 0.2723(5) 0.37808(14) 0.3369(4) 0.0410(8) Uani 1 1 d . . . . .
N3 N -0.0411(5) 0.35404(15) 0.6025(4) 0.0337(9) Uani 1 1 d . . . . .
O006 O 0.6939(5) 0.34373(14) 1.3838(4) 0.0490(10) Uani 1 1 d . . . . .
F007 F 0.8539(6) 0.29606(18) 1.0913(4) 0.0746(13) Uani 1 1 d . . . . .
O008 O 0.9187(5) 0.29395(14) 1.3639(4) 0.0472(9) Uani 1 1 d . . . . .
N2 N 0.2152(5) 0.31187(14) 0.5341(4) 0.0327(8) Uani 1 1 d . . . . .
O00A O 0.6398(5) 0.27356(15) 1.3015(5) 0.0521(10) Uani 1 1 d . . . . .
F00B F 0.6495(7) 0.33778(18) 1.1035(4) 0.0790(14) Uani 1 1 d . . . . .
N1 N -0.0270(5) 0.41877(14) 0.4521(5) 0.0385(9) Uani 1 1 d . . . . .
F00D F 0.8894(8) 0.35920(19) 1.1654(6) 0.0897(17) Uani 1 1 d . . . . .
O2 O 0.3883(6) 0.42611(17) 0.4654(5) 0.0606(13) Uani 1 1 d . . . . .
O00F O 0.1365(7) 0.42342(17) 0.7395(6) 0.0719(15) Uani 1 1 d . . . . .
O00G O 0.3251(7) 0.36545(18) 0.7382(6) 0.0718(16) Uani 1 1 d . . . . .
F00H F 0.1631(9) 0.4185(3) 1.0179(6) 0.118(3) Uani 1 1 d . . . . .
C00I C -0.1628(6) 0.38216(19) 0.6165(5) 0.0378(11) Uani 1 1 d . . . . .
O00J O 0.4131(7) 0.4326(2) 0.8289(7) 0.086(2) Uani 1 1 d . . . . .
C00K C -0.0204(6) 0.31732(17) 0.6617(5) 0.0353(10) Uani 1 1 d . . . . .
C00L C 0.1250(6) 0.29338(17) 0.6254(5) 0.0346(10) Uani 1 1 d . . . . .
C00M C -0.1524(7) 0.41938(19) 0.5343(6) 0.0417(12) Uani 1 1 d . . . . .
C00N C 0.3520(6) 0.2943(2) 0.4937(6) 0.0427(12) Uani 1 1 d . . . . .
H00N H 0.414260 0.308075 0.432094 0.051 Uiso 1 1 calc R . . . .
C1 C 0.3801(7) 0.40886(19) 0.3642(6) 0.0411(12) Uani 1 1 d . . . . .
C00P C -0.1370(7) 0.3066(2) 0.7481(6) 0.0464(13) Uani 1 1 d . . . . .
H00P H -0.127768 0.280921 0.794035 0.056 Uiso 1 1 calc R . . . .
F00Q F 0.0788(11) 0.3615(3) 0.9286(6) 0.136(4) Uani 1 1 d . . . . .
C00R C 0.4034(7) 0.2554(2) 0.5425(7) 0.0524(15) Uani 1 1 d . . . . .
H00R H 0.500658 0.242502 0.513777 0.063 Uiso 1 1 calc R . . . .
C00S C -0.2670(7) 0.3339(2) 0.7663(6) 0.0520(15) Uani 1 1 d . . . . .
H00S H -0.348711 0.326485 0.823814 0.062 Uiso 1 1 calc R . . . .
C00T C -0.2804(7) 0.3720(2) 0.7020(6) 0.0493(15) Uani 1 1 d . . . . .
H00T H -0.368814 0.390804 0.716576 0.059 Uiso 1 1 calc R . . . .
C00U C 0.1738(7) 0.2552(2) 0.6757(6) 0.0438(12) Uani 1 1 d . . . . .
H00U H 0.112576 0.242267 0.739450 0.053 Uiso 1 1 calc R . . . .
C00V C -0.2598(8) 0.4530(2) 0.5344(7) 0.0528(15) Uani 1 1 d . . . . .
H00V H -0.346004 0.454095 0.592098 0.063 Uiso 1 1 calc R . . . .
C00W C -0.0088(8) 0.4496(2) 0.3687(6) 0.0476(13) Uani 1 1 d . . . . .
H00W H 0.078294 0.448311 0.311832 0.057 Uiso 1 1 calc R . . . .
C00X C 0.7887(9) 0.3265(2) 1.1613(6) 0.0539(15) Uani 1 1 d . . . . .
C00Y C 0.3136(8) 0.2357(2) 0.6320(7) 0.0538(15) Uani 1 1 d . . . . .
H00Y H 0.347000 0.208949 0.663984 0.065 Uiso 1 1 calc R . . . .
F00Z F 0.3247(16) 0.3656(2) 1.0090(8) 0.161(5) Uani 1 1 d . . . . .
C010 C -0.2394(9) 0.4851(2) 0.4485(8) 0.063(2) Uani 1 1 d . . . . .
H010 H -0.312389 0.508522 0.447730 0.076 Uiso 1 1 calc R . . . .
C2 C 0.4861(8) 0.4205(2) 0.2577(6) 0.0511(14) Uani 1 1 d . . . . .
H2A H 0.601791 0.414825 0.281380 0.077 Uiso 1 1 calc GR . . . .
H2B H 0.472327 0.450584 0.238457 0.077 Uiso 1 1 calc GR . . . .
H2C H 0.453743 0.403738 0.183450 0.077 Uiso 1 1 calc GR . . . .
C012 C -0.1164(9) 0.4838(2) 0.3646(8) 0.0580(17) Uani 1 1 d . . . . .
H012 H -0.104772 0.505682 0.304682 0.070 Uiso 1 1 calc R . . . .
C013 C 0.2292(11) 0.5180(3) 0.0961(8) 0.0681(19) Uani 1 1 d . . . . .
N014 N 0.2028(13) 0.5037(3) 0.1857(8) 0.096(3) Uani 1 1 d . . . . .
C015 C 0.2062(14) 0.3866(3) 0.9473(8) 0.078(3) Uani 1 1 d . . . . .
C016 C 0.2731(19) 0.5358(5) -0.0232(11) 0.131(6) Uani 1 1 d . . . . .
H01A H 0.196994 0.525355 -0.089766 0.196 Uiso 1 1 calc GR . . . .
H01B H 0.385845 0.527463 -0.041553 0.196 Uiso 1 1 calc GR . . . .
H01C H 0.266177 0.566652 -0.019088 0.196 Uiso 1 1 calc GR . . . .


_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 O1 1.992(3) . ?
Au1 N3 1.963(4) . ?
Au1 N2 2.018(4) . ?
Au1 N1 2.020(4) . ?
S002 O006 1.436(4) . ?
S002 O008 1.446(4) . ?
S002 O00A 1.436(5) . ?
S002 C00X 1.832(7) . ?
S003 O00F 1.429(6) . ?
S003 O00G 1.438(5) . ?
S003 O00J 1.434(5) . ?
S003 C015 1.815(9) . ?
O1 C1 1.335(7) . ?
N3 C00I 1.344(7) . ?
N3 C00K 1.330(7) . ?
F007 C00X 1.340(8) . ?
N2 C00L 1.371(6) . ?
N2 C00N 1.330(7) . ?
F00B C00X 1.316(9) . ?
N1 C00M 1.368(7) . ?
N1 C00W 1.333(8) . ?
F00D C00X 1.321(9) . ?
O2 C1 1.208(8) . ?
F00H C015 1.315(12) . ?
C00I C00M 1.473(9) . ?
C00I C00T 1.382(8) . ?
C00K C00L 1.468(7) . ?
C00K C00P 1.388(7) . ?
C00L C00U 1.375(8) . ?
C00M C00V 1.377(9) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.395(9) . ?
C1 C2 1.497(7) . ?
C00P H00P 0.9500 . ?
C00P C00S 1.385(10) . ?
F00Q C015 1.313(12) . ?
C00R H00R 0.9500 . ?
C00R C00Y 1.372(10) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.390(10) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.388(9) . ?
C00V H00V 0.9500 . ?
C00V C010 1.381(12) . ?
C00W H00W 0.9500 . ?
C00W C012 1.390(10) . ?
C00Y H00Y 0.9500 . ?
F00Z C015 1.323(14) . ?
C010 H010 0.9500 . ?
C010 C012 1.366(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C012 H012 0.9500 . ?
C013 N014 1.085(11) . ?
C013 C016 1.448(13) . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 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
O1 Au1 N2 97.57(17) . . ?
O1 Au1 N1 99.01(19) . . ?
N3 Au1 O1 175.62(17) . . ?
N3 Au1 N2 81.58(18) . . ?
N3 Au1 N1 81.7(2) . . ?
N2 Au1 N1 163.30(19) . . ?
O006 S002 O008 114.8(3) . . ?
O006 S002 C00X 103.5(3) . . ?
O008 S002 C00X 103.2(3) . . ?
O00A S002 O006 115.1(3) . . ?
O00A S002 O008 114.6(3) . . ?
O00A S002 C00X 103.4(3) . . ?
O00F S003 O00G 113.0(4) . . ?
O00F S003 O00J 115.6(4) . . ?
O00F S003 C015 102.7(5) . . ?
O00G S003 C015 102.6(4) . . ?
O00J S003 O00G 115.6(4) . . ?
O00J S003 C015 105.0(4) . . ?
C1 O1 Au1 112.7(3) . . ?
C00I N3 Au1 116.3(4) . . ?
C00K N3 Au1 116.3(3) . . ?
C00K N3 C00I 127.4(4) . . ?
C00L N2 Au1 112.5(3) . . ?
C00N N2 Au1 125.7(4) . . ?
C00N N2 C00L 121.8(5) . . ?
C00M N1 Au1 112.5(4) . . ?
C00W N1 Au1 126.2(4) . . ?
C00W N1 C00M 121.3(5) . . ?
N3 C00I C00M 113.9(5) . . ?
N3 C00I C00T 116.7(6) . . ?
C00T C00I C00M 129.4(5) . . ?
N3 C00K C00L 114.5(4) . . ?
N3 C00K C00P 116.8(5) . . ?
C00P C00K C00L 128.6(6) . . ?
N2 C00L C00K 115.0(5) . . ?
N2 C00L C00U 119.9(5) . . ?
C00U C00L C00K 125.1(5) . . ?
N1 C00M C00I 115.5(5) . . ?
N1 C00M C00V 119.9(6) . . ?
C00V C00M C00I 124.6(6) . . ?
N2 C00N H00N 120.3 . . ?
N2 C00N C00R 119.4(5) . . ?
C00R C00N H00N 120.3 . . ?
O1 C1 C2 114.0(5) . . ?
O2 C1 O1 122.5(5) . . ?
O2 C1 C2 123.5(5) . . ?
C00K C00P H00P 120.6 . . ?
C00S C00P C00K 118.9(6) . . ?
C00S C00P H00P 120.6 . . ?
C00N C00R H00R 120.0 . . ?
C00Y C00R C00N 120.0(6) . . ?
C00Y C00R H00R 120.0 . . ?
C00P C00S H00S 119.3 . . ?
C00P C00S C00T 121.3(5) . . ?
C00T C00S H00S 119.3 . . ?
C00I C00T C00S 118.9(6) . . ?
C00I C00T H00T 120.5 . . ?
C00S C00T H00T 120.5 . . ?
C00L C00U H00U 120.4 . . ?
C00L C00U C00Y 119.2(5) . . ?
C00Y C00U H00U 120.4 . . ?
C00M C00V H00V 120.8 . . ?
C00M C00V C010 118.5(7) . . ?
C010 C00V H00V 120.8 . . ?
N1 C00W H00W 119.8 . . ?
N1 C00W C012 120.4(6) . . ?
C012 C00W H00W 119.8 . . ?
F007 C00X S002 110.6(5) . . ?
F00B C00X S002 111.8(5) . . ?
F00B C00X F007 106.7(6) . . ?
F00B C00X F00D 108.7(7) . . ?
F00D C00X S002 109.9(5) . . ?
F00D C00X F007 109.0(6) . . ?
C00R C00Y C00U 119.7(6) . . ?
C00R C00Y H00Y 120.2 . . ?
C00U C00Y H00Y 120.2 . . ?
C00V C010 H010 119.3 . . ?
C012 C010 C00V 121.3(6) . . ?
C012 C010 H010 119.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C00W C012 H012 120.7 . . ?
C010 C012 C00W 118.5(7) . . ?
C010 C012 H012 120.7 . . ?
N014 C013 C016 176.8(13) . . ?
F00H C015 S003 111.6(7) . . ?
F00H C015 F00Z 107.8(8) . . ?
F00Q C015 S003 109.8(6) . . ?
F00Q C015 F00H 109.0(10) . . ?
F00Q C015 F00Z 109.1(10) . . ?
F00Z C015 S003 109.6(9) . . ?
C013 C016 H01A 109.5 . . ?
C013 C016 H01B 109.5 . . ?
C013 C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?

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
Au1 O1 C1 O2 4.4(8) . . . . ?
Au1 O1 C1 C2 -174.3(4) . . . . ?
Au1 N3 C00I C00M -1.4(6) . . . . ?
Au1 N3 C00I C00T 177.1(4) . . . . ?
Au1 N3 C00K C00L 2.6(6) . . . . ?
Au1 N3 C00K C00P -177.3(4) . . . . ?
Au1 N2 C00L C00K -0.2(6) . . . . ?
Au1 N2 C00L C00U 179.8(4) . . . . ?
Au1 N2 C00N C00R -179.5(5) . . . . ?
Au1 N1 C00M C00I -3.5(6) . . . . ?
Au1 N1 C00M C00V 177.7(4) . . . . ?
Au1 N1 C00W C012 -178.6(4) . . . . ?
N3 C00I C00M N1 3.3(7) . . . . ?
N3 C00I C00M C00V -177.9(5) . . . . ?
N3 C00I C00T C00S -0.6(8) . . . . ?
N3 C00K C00L N2 -1.5(7) . . . . ?
N3 C00K C00L C00U 178.4(5) . . . . ?
N3 C00K C00P C00S 0.8(8) . . . . ?
O006 S002 C00X F007 177.4(5) . . . . ?
O006 S002 C00X F00B -63.8(6) . . . . ?
O006 S002 C00X F00D 57.0(6) . . . . ?
O008 S002 C00X F007 57.4(6) . . . . ?
O008 S002 C00X F00B 176.2(5) . . . . ?
O008 S002 C00X F00D -63.0(6) . . . . ?
N2 C00L C00U C00Y -0.5(9) . . . . ?
N2 C00N C00R C00Y -0.4(10) . . . . ?
O00A S002 C00X F007 -62.2(6) . . . . ?
O00A S002 C00X F00B 56.5(6) . . . . ?
O00A S002 C00X F00D 177.4(5) . . . . ?
N1 C00M C00V C010 1.3(8) . . . . ?
N1 C00W C012 C010 0.7(9) . . . . ?
O00F S003 C015 F00H -64.5(8) . . . . ?
O00F S003 C015 F00Q 56.4(10) . . . . ?
O00F S003 C015 F00Z 176.1(6) . . . . ?
O00G S003 C015 F00H 178.0(7) . . . . ?
O00G S003 C015 F00Q -61.1(10) . . . . ?
O00G S003 C015 F00Z 58.6(7) . . . . ?
C00I N3 C00K C00L 179.7(5) . . . . ?
C00I N3 C00K C00P -0.1(8) . . . . ?
C00I C00M C00V C010 -177.4(5) . . . . ?
O00J S003 C015 F00H 56.8(8) . . . . ?
O00J S003 C015 F00Q 177.7(9) . . . . ?
O00J S003 C015 F00Z -62.6(7) . . . . ?
C00K N3 C00I C00M -178.5(5) . . . . ?
C00K N3 C00I C00T 0.0(8) . . . . ?
C00K C00L C00U C00Y 179.5(6) . . . . ?
C00K C00P C00S C00T -1.5(10) . . . . ?
C00L N2 C00N C00R 1.9(9) . . . . ?
C00L C00K C00P C00S -179.0(5) . . . . ?
C00L C00U C00Y C00R 1.9(10) . . . . ?
C00M N1 C00W C012 0.9(9) . . . . ?
C00M C00I C00T C00S 177.7(6) . . . . ?
C00M C00V C010 C012 0.3(9) . . . . ?
C00N N2 C00L C00K 178.6(5) . . . . ?
C00N N2 C00L C00U -1.4(8) . . . . ?
C00N C00R C00Y C00U -1.5(11) . . . . ?
C00P C00K C00L N2 178.3(5) . . . . ?
C00P C00K C00L C00U -1.7(9) . . . . ?
C00P C00S C00T C00I 1.4(9) . . . . ?
C00T C00I C00M N1 -175.0(5) . . . . ?
C00T C00I C00M C00V 3.8(9) . . . . ?
C00V C010 C012 C00W -1.3(10) . . . . ?
C00W N1 C00M C00I 176.9(5) . . . . ?
C00W N1 C00M C00V -2.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1584056'
_audit_update_record             
;
2018-02-15 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;

_audit_creation_date             2018-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H21 Au N4 O, 2(C F3 O3 S)'
_chemical_formula_sum            'C20 H21 Au F6 N4 O7 S2'
_chemical_formula_weight         804.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8592(2)
_cell_length_b                   8.8291(2)
_cell_length_c                   28.1153(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.449(2)
_cell_angle_gamma                90
_cell_volume                     2672.86(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13950
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.7330
_cell_measurement_theta_min      4.8000
_shelx_estimated_absorpt_T_max   0.144
_shelx_estimated_absorpt_T_min   0.081
_exptl_absorpt_coefficient_mu    12.640
_exptl_absorpt_correction_T_max  0.1442
_exptl_absorpt_correction_T_min  0.0810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24948
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.968
_diffrn_reflns_theta_min         4.106
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Supernova'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5144
_reflns_number_total             5617
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       â\/E?CrysAlis
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+10.2485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C013(H013)
2.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C010(H01A,H01B,H01C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58874(2) 0.62655(2) 0.63150(2) 0.02443(7) Uani 1 1 d . . . . .
S002 S 0.78388(11) 0.81522(15) 0.54383(4) 0.0302(2) Uani 1 1 d . . . . .
S003 S 0.28162(11) 0.54935(17) 0.68705(4) 0.0356(3) Uani 1 1 d . . . . .
F004 F 1.0220(3) 0.7965(6) 0.53699(14) 0.0596(11) Uani 1 1 d . . . . .
O1 O 0.6063(4) 0.4134(4) 0.61269(14) 0.0349(8) Uani 1 1 d . . . . .
O006 O 0.6764(4) 0.7933(5) 0.50851(15) 0.0420(9) Uani 1 1 d . . . . .
F007 F 0.9098(4) 0.6352(5) 0.49402(16) 0.0581(10) Uani 1 1 d . . . . .
O008 O 0.7982(4) 0.7018(6) 0.58075(14) 0.0454(10) Uani 1 1 d . . . . .
N3 N 0.4625(4) 0.6610(5) 0.57304(13) 0.0240(8) Uani 1 1 d . . . . .
F00A F 0.9083(5) 0.8667(6) 0.47228(14) 0.0666(12) Uani 1 1 d . . . . .
N1 N 0.7075(4) 0.5984(5) 0.69194(14) 0.0286(8) Uani 1 1 d . . . . .
N2 N 0.5506(4) 0.8505(5) 0.64212(14) 0.0257(8) Uani 1 1 d . . . . .
F00D F 0.2325(6) 0.3925(7) 0.60821(16) 0.0815(15) Uani 1 1 d . . . . .
N00E N 0.9484(4) 0.5069(6) 0.81514(15) 0.0336(9) Uani 1 1 d . . . . .
O00F O 0.8060(4) 0.9680(5) 0.56036(15) 0.0479(10) Uani 1 1 d . . . . .
O00G O 0.2079(4) 0.6004(7) 0.72203(17) 0.0553(12) Uani 1 1 d . . . . .
C00H C 0.4210(4) 0.8042(6) 0.56789(16) 0.0259(9) Uani 1 1 d . . . . .
O00I O 0.3712(5) 0.4343(7) 0.70301(19) 0.0632(14) Uani 1 1 d . . . . .
F00J F 0.0834(5) 0.5414(7) 0.6234(2) 0.0913(19) Uani 1 1 d . . . . .
O00K O 0.3293(5) 0.6698(6) 0.66047(19) 0.0613(14) Uani 1 1 d . . . . .
C00L C 0.4701(4) 0.9108(6) 0.60628(17) 0.0268(9) Uani 1 1 d . . . . .
C00M C 0.3295(5) 0.5848(6) 0.50422(18) 0.0334(11) Uani 1 1 d . . . . .
H00M H 0.298365 0.507260 0.482501 0.040 Uiso 1 1 calc R . . . .
F00N F 0.1192(6) 0.3395(7) 0.6622(2) 0.0927(18) Uani 1 1 d . . . . .
C00O C 0.5588(5) 1.0809(7) 0.68424(19) 0.0375(12) Uani 1 1 d . . . . .
H00O H 0.589674 1.138705 0.711707 0.045 Uiso 1 1 calc R . . . .
C00P C 0.5950(5) 0.9326(6) 0.68048(18) 0.0312(10) Uani 1 1 d . . . . .
H00P H 0.651582 0.888437 0.705197 0.037 Uiso 1 1 calc R . . . .
C00Q C 0.4194(4) 0.5523(6) 0.54286(17) 0.0285(9) Uani 1 1 d . . . . .
H00Q H 0.449969 0.451838 0.547591 0.034 Uiso 1 1 calc R . . . .
C00R C 0.8282(5) 0.6348(7) 0.69476(18) 0.0349(11) Uani 1 1 d . . . . .
H00R H 0.857172 0.682597 0.668045 0.042 Uiso 1 1 calc R . . . .
C00S C 0.9104(5) 0.6059(7) 0.73421(19) 0.0338(11) Uani 1 1 d . . . . .
H00S H 0.995274 0.632731 0.734549 0.041 Uiso 1 1 calc R . . . .
C00T C 0.8704(4) 0.5354(6) 0.77533(16) 0.0275(9) Uani 1 1 d . . . . .
C00U C 0.6660(5) 0.5264(6) 0.72955(17) 0.0302(10) Uani 1 1 d . . . . .
H00U H 0.581089 0.497991 0.727295 0.036 Uiso 1 1 calc R . . . .
C00V C 0.7436(5) 0.4939(7) 0.77051(17) 0.0323(10) Uani 1 1 d . . . . .
H00V H 0.711942 0.442846 0.796085 0.039 Uiso 1 1 calc R . . . .
C00W C 0.4771(6) 1.1461(6) 0.6479(2) 0.0388(12) Uani 1 1 d . . . . .
H00W H 0.451465 1.248408 0.650219 0.047 Uiso 1 1 calc R . . . .
C00X C 0.3330(5) 0.8426(6) 0.52998(19) 0.0352(11) Uani 1 1 d . . . . .
H00X H 0.304792 0.944175 0.525857 0.042 Uiso 1 1 calc R . . . .
C00Y C 1.0757(5) 0.5578(9) 0.8196(2) 0.0480(15) Uani 1 1 d . . . . .
H00A H 1.117023 0.512625 0.794071 0.072 Uiso 1 1 calc GR . . . .
H00B H 1.118914 0.526805 0.850907 0.072 Uiso 1 1 calc GR . . . .
H00C H 1.077674 0.668388 0.817005 0.072 Uiso 1 1 calc GR . . . .
C00Z C 0.2865(5) 0.7312(7) 0.49800(18) 0.0359(11) Uani 1 1 d . . . . .
H00Z H 0.225147 0.755449 0.471877 0.043 Uiso 1 1 calc R . . . .
C010 C 0.9048(6) 0.4467(9) 0.8583(2) 0.0476(15) Uani 1 1 d . . . . .
H01A H 0.856507 0.524354 0.872535 0.071 Uiso 1 1 calc GR . . . .
H01B H 0.976269 0.417409 0.881416 0.071 Uiso 1 1 calc GR . . . .
H01C H 0.852404 0.357792 0.849934 0.071 Uiso 1 1 calc GR . . . .
C1 C 0.7247(6) 0.3447(7) 0.6243(2) 0.0416(13) Uani 1 1 d . . . . .
H1A H 0.724948 0.245441 0.608780 0.062 Uiso 1 1 calc GR . . . .
H1B H 0.742407 0.332114 0.659196 0.062 Uiso 1 1 calc GR . . . .
H1C H 0.788488 0.409257 0.613113 0.062 Uiso 1 1 calc GR . . . .
C012 C 0.9131(5) 0.7757(7) 0.51031(19) 0.0389(12) Uani 1 1 d . . . . .
C013 C 0.4335(5) 1.0594(6) 0.60828(19) 0.0345(11) Uani 1 1 d . . . . .
H013 H 0.378897 1.102246 0.582680 0.041 Uiso 1 1 calc R . . . .
C014 C 0.1740(6) 0.4518(8) 0.6420(2) 0.0489(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
Au1 O1 1.971(4) . ?
Au1 N3 2.022(4) . ?
Au1 N1 2.011(4) . ?
Au1 N2 2.050(4) . ?
S002 O006 1.444(4) . ?
S002 O008 1.436(4) . ?
S002 O00F 1.437(5) . ?
S002 C012 1.822(6) . ?
S003 O00G 1.419(5) . ?
S003 O00I 1.437(5) . ?
S003 O00K 1.434(5) . ?
S003 C014 1.825(7) . ?
F004 C012 1.329(7) . ?
O1 C1 1.421(6) . ?
F007 C012 1.321(7) . ?
N3 C00H 1.343(6) . ?
N3 C00Q 1.326(7) . ?
F00A C012 1.334(7) . ?
N1 C00R 1.342(7) . ?
N1 C00U 1.359(6) . ?
N2 C00L 1.354(6) . ?
N2 C00P 1.336(7) . ?
F00D C014 1.318(9) . ?
N00E C00T 1.337(6) . ?
N00E C00Y 1.443(7) . ?
N00E C010 1.459(7) . ?
C00H C00L 1.479(7) . ?
C00H C00X 1.378(7) . ?
F00J C014 1.316(8) . ?
C00L C013 1.374(7) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.393(7) . ?
C00M C00Z 1.377(8) . ?
F00N C014 1.321(9) . ?
C00O H00O 0.9500 . ?
C00O C00P 1.375(8) . ?
C00O C00W 1.388(8) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00S 1.355(7) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.430(7) . ?
C00T C00V 1.414(7) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.366(7) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C013 1.383(8) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.383(8) . ?
C00Y H00A 0.9800 . ?
C00Y H00B 0.9800 . ?
C00Y H00C 0.9800 . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C013 H013 0.9500 . ?

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
O1 Au1 N3 90.26(16) . . ?
O1 Au1 N1 92.00(17) . . ?
O1 Au1 N2 171.33(16) . . ?
N3 Au1 N2 81.08(16) . . ?
N1 Au1 N3 176.66(16) . . ?
N1 Au1 N2 96.65(17) . . ?
O006 S002 C012 103.1(3) . . ?
O008 S002 O006 113.9(3) . . ?
O008 S002 O00F 115.0(3) . . ?
O008 S002 C012 102.8(3) . . ?
O00F S002 O006 115.8(3) . . ?
O00F S002 C012 103.8(3) . . ?
O00G S003 O00I 115.3(3) . . ?
O00G S003 O00K 113.6(3) . . ?
O00G S003 C014 105.2(3) . . ?
O00I S003 C014 103.3(3) . . ?
O00K S003 O00I 114.2(4) . . ?
O00K S003 C014 103.3(3) . . ?
C1 O1 Au1 117.5(4) . . ?
C00H N3 Au1 114.3(3) . . ?
C00Q N3 Au1 123.9(3) . . ?
C00Q N3 C00H 121.8(4) . . ?
C00R N1 Au1 122.3(3) . . ?
C00R N1 C00U 119.0(4) . . ?
C00U N1 Au1 118.3(3) . . ?
C00L N2 Au1 113.2(3) . . ?
C00P N2 Au1 125.6(3) . . ?
C00P N2 C00L 121.2(4) . . ?
C00T N00E C00Y 120.7(5) . . ?
C00T N00E C010 121.7(4) . . ?
C00Y N00E C010 116.8(4) . . ?
N3 C00H C00L 115.8(4) . . ?
N3 C00H C00X 120.3(5) . . ?
C00X C00H C00L 123.8(5) . . ?
N2 C00L C00H 115.5(4) . . ?
N2 C00L C013 120.4(5) . . ?
C013 C00L C00H 124.0(5) . . ?
C00Q C00M H00M 120.5 . . ?
C00Z C00M H00M 120.5 . . ?
C00Z C00M C00Q 119.0(5) . . ?
C00P C00O H00O 120.0 . . ?
C00P C00O C00W 120.0(5) . . ?
C00W C00O H00O 120.0 . . ?
N2 C00P C00O 120.1(5) . . ?
N2 C00P H00P 119.9 . . ?
C00O C00P H00P 119.9 . . ?
N3 C00Q C00M 120.2(5) . . ?
N3 C00Q H00Q 119.9 . . ?
C00M C00Q H00Q 119.9 . . ?
N1 C00R H00R 118.7 . . ?
N1 C00R C00S 122.6(5) . . ?
C00S C00R H00R 118.7 . . ?
C00R C00S H00S 119.8 . . ?
C00R C00S C00T 120.4(5) . . ?
C00T C00S H00S 119.8 . . ?
N00E C00T C00S 122.2(5) . . ?
N00E C00T C00V 122.3(5) . . ?
C00V C00T C00S 115.5(4) . . ?
N1 C00U H00U 119.2 . . ?
N1 C00U C00V 121.6(5) . . ?
C00V C00U H00U 119.2 . . ?
C00T C00V H00V 119.6 . . ?
C00U C00V C00T 120.8(5) . . ?
C00U C00V H00V 119.6 . . ?
C00O C00W H00W 120.6 . . ?
C013 C00W C00O 118.8(5) . . ?
C013 C00W H00W 120.6 . . ?
C00H C00X H00X 120.5 . . ?
C00H C00X C00Z 119.0(5) . . ?
C00Z C00X H00X 120.5 . . ?
N00E C00Y H00A 109.5 . . ?
N00E C00Y H00B 109.5 . . ?
N00E C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C00M C00Z C00X 119.7(5) . . ?
C00M C00Z H00Z 120.2 . . ?
C00X C00Z H00Z 120.2 . . ?
N00E C010 H01A 109.5 . . ?
N00E C010 H01B 109.5 . . ?
N00E C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F004 C012 S002 111.7(4) . . ?
F004 C012 F00A 107.9(5) . . ?
F007 C012 S002 111.8(4) . . ?
F007 C012 F004 107.9(5) . . ?
F007 C012 F00A 107.0(5) . . ?
F00A C012 S002 110.3(5) . . ?
C00L C013 C00W 119.4(5) . . ?
C00L C013 H013 120.3 . . ?
C00W C013 H013 120.3 . . ?
F00D C014 S003 111.3(5) . . ?
F00D C014 F00N 107.3(7) . . ?
F00J C014 S003 111.7(5) . . ?
F00J C014 F00D 111.0(6) . . ?
F00J C014 F00N 105.5(7) . . ?
F00N C014 S003 109.9(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
Au1 N3 C00H C00L -2.2(5) . . . . ?
Au1 N3 C00H C00X -178.9(4) . . . . ?
Au1 N3 C00Q C00M 178.0(4) . . . . ?
Au1 N1 C00R C00S -175.1(5) . . . . ?
Au1 N1 C00U C00V 175.4(4) . . . . ?
Au1 N2 C00L C00H 2.6(5) . . . . ?
Au1 N2 C00L C013 179.1(4) . . . . ?
Au1 N2 C00P C00O -177.6(4) . . . . ?
O006 S002 C012 F004 177.5(5) . . . . ?
O006 S002 C012 F007 -61.5(5) . . . . ?
O006 S002 C012 F00A 57.4(5) . . . . ?
O008 S002 C012 F004 -63.9(5) . . . . ?
O008 S002 C012 F007 57.2(5) . . . . ?
O008 S002 C012 F00A 176.0(4) . . . . ?
N3 C00H C00L N2 -0.3(6) . . . . ?
N3 C00H C00L C013 -176.6(5) . . . . ?
N3 C00H C00X C00Z 1.3(8) . . . . ?
N1 C00R C00S C00T -0.6(9) . . . . ?
N1 C00U C00V C00T 0.5(9) . . . . ?
N2 C00L C013 C00W -1.8(8) . . . . ?
N00E C00T C00V C00U 179.2(5) . . . . ?
O00F S002 C012 F004 56.3(5) . . . . ?
O00F S002 C012 F007 177.4(4) . . . . ?
O00F S002 C012 F00A -63.8(5) . . . . ?
O00G S003 C014 F00D -177.2(5) . . . . ?
O00G S003 C014 F00J 58.2(6) . . . . ?
O00G S003 C014 F00N -58.5(6) . . . . ?
C00H N3 C00Q C00M 0.6(7) . . . . ?
C00H C00L C013 C00W 174.4(5) . . . . ?
C00H C00X C00Z C00M -0.7(9) . . . . ?
O00I S003 C014 F00D -55.8(6) . . . . ?
O00I S003 C014 F00J 179.5(6) . . . . ?
O00I S003 C014 F00N 62.8(6) . . . . ?
O00K S003 C014 F00D 63.5(6) . . . . ?
O00K S003 C014 F00J -61.2(6) . . . . ?
O00K S003 C014 F00N -177.9(6) . . . . ?
C00L N2 C00P C00O 0.2(8) . . . . ?
C00L C00H C00X C00Z -175.1(5) . . . . ?
C00O C00W C013 C00L 1.3(9) . . . . ?
C00P N2 C00L C00H -175.4(4) . . . . ?
C00P N2 C00L C013 1.0(7) . . . . ?
C00P C00O C00W C013 -0.1(9) . . . . ?
C00Q N3 C00H C00L 175.4(4) . . . . ?
C00Q N3 C00H C00X -1.3(7) . . . . ?
C00Q C00M C00Z C00X 0.1(8) . . . . ?
C00R N1 C00U C00V 1.7(8) . . . . ?
C00R C00S C00T N00E -179.1(6) . . . . ?
C00R C00S C00T C00V 2.6(8) . . . . ?
C00S C00T C00V C00U -2.6(8) . . . . ?
C00U N1 C00R C00S -1.7(9) . . . . ?
C00W C00O C00P N2 -0.7(8) . . . . ?
C00X C00H C00L N2 176.3(5) . . . . ?
C00X C00H C00L C013 -0.1(8) . . . . ?
C00Y N00E C00T C00S 5.0(9) . . . . ?
C00Y N00E C00T C00V -176.8(6) . . . . ?
C00Z C00M C00Q N3 0.0(8) . . . . ?
C010 N00E C00T C00S 174.7(6) . . . . ?
C010 N00E C00T C00V -7.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1584057'
_audit_update_record             
;
2018-02-15 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;

_audit_creation_date             2018-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H14 Au N3 O, 2(C F3 O3 S)'
_chemical_formula_sum            'C18 H14 Au F6 N3 O7 S2'
_chemical_formula_weight         759.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.338(3)
_cell_length_b                   12.766(3)
_cell_length_c                   13.715(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.44(3)
_cell_angle_gamma                90
_cell_volume                     2336.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3379
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9760
_cell_measurement_theta_min      4.5240
_shelx_estimated_absorpt_T_max   0.482
_shelx_estimated_absorpt_T_min   0.270
_exptl_absorpt_coefficient_mu    6.570
_exptl_absorpt_correction_T_max  0.4824
_exptl_absorpt_correction_T_min  0.2702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5508
_diffrn_reflns_point_group_measured_fraction_full 0.781
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         3.519
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Supernova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.543
_reflns_Friedel_fraction_full    0.564
_reflns_Friedel_fraction_max     0.543
_reflns_number_gt                3430
_reflns_number_total             3548
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       â\/E?CrysAlis
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Flack x determined using 1171 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3548
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C1(H1A,H1B,H1C)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C108(H108), C107(H107), C106(H106), C105(H105), C104(H104),
 C103(H103), C102(H102), C101(H101), C202(H202), C201(H201)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.24824(2) 0.71338(2) 0.24683(2) 0.02213(9) Uani 1 1 d . . . . .
S1 S 0.30768(18) 0.72079(17) 0.0019(2) 0.0262(5) Uani 1 1 d . . . . .
N1 N 0.3618(8) 0.6110(9) 0.3005(7) 0.028(2) Uani 1 1 d . . . . .
N2 N 0.3587(5) 0.8013(5) 0.2770(5) 0.0159(15) Uiso 1 1 d . . . . .
N3 N 0.1647(5) 0.8450(6) 0.2046(5) 0.0202(14) Uani 1 1 d . . . . .
O1 O 0.1378(6) 0.6124(7) 0.2182(6) 0.0299(19) Uani 1 1 d . . . . .
C14 C 0.4543(6) 0.6580(6) 0.3294(6) 0.0241(17) Uani 1 1 d . . . . .
C17 C 0.0228(6) 0.9512(7) 0.1318(6) 0.0311(19) Uani 1 1 d . . . . .
H17 H -0.048228 0.956678 0.104209 0.037 Uiso 1 1 calc R . . . .
C18 C 0.4522(6) 0.7729(7) 0.3133(6) 0.0232(18) Uani 1 1 d . . . . .
C110 C 0.3371(5) 0.9136(6) 0.2539(6) 0.0216(16) Uani 1 1 d . . . . .
O101 O 0.2706(6) 0.6677(8) -0.0953(7) 0.051(2) Uani 1 1 d . . . . .
C109 C 0.2258(6) 0.9335(6) 0.2099(6) 0.0243(16) Uani 1 1 d . . . . .
C108 C 0.0676(6) 0.8558(8) 0.1645(6) 0.0289(19) Uani 1 1 d . . . . .
H108 H 0.026486 0.795811 0.157638 0.035 Uiso 1 1 calc R . . . .
C107 C 0.5404(6) 0.6007(7) 0.3700(6) 0.0276(18) Uani 1 1 d . . . . .
H107 H 0.603965 0.634001 0.391381 0.033 Uiso 1 1 calc R . . . .
C106 C 0.3558(6) 0.5083(7) 0.3086(6) 0.0302(18) Uani 1 1 d . . . . .
H106 H 0.291836 0.475776 0.286958 0.036 Uiso 1 1 calc R . . . .
C105 C 0.4417(7) 0.4469(7) 0.3483(6) 0.036(2) Uani 1 1 d . . . . .
H105 H 0.436091 0.373162 0.353384 0.043 Uiso 1 1 calc R . . . .
C104 C 0.4123(6) 0.9843(7) 0.2678(6) 0.0290(18) Uani 1 1 d . . . . .
H104 H 0.398202 1.056429 0.252146 0.035 Uiso 1 1 calc R . . . .
C103 C 0.5312(6) 0.8411(7) 0.3292(6) 0.0293(18) Uani 1 1 d . . . . .
H103 H 0.598318 0.816240 0.355430 0.035 Uiso 1 1 calc R . . . .
C102 C 0.5332(7) 0.4924(8) 0.3796(6) 0.036(2) Uani 1 1 d . . . . .
H102 H 0.592045 0.450949 0.407905 0.043 Uiso 1 1 calc R . . . .
C101 C 0.5112(6) 0.9469(7) 0.3061(6) 0.0312(18) Uani 1 1 d . . . . .
H101 H 0.565024 0.994288 0.316414 0.037 Uiso 1 1 calc R . . . .
C202 C 0.1846(6) 1.0295(6) 0.1794(6) 0.0257(17) Uani 1 1 d . . . . .
H202 H 0.225815 1.089277 0.185517 0.031 Uiso 1 1 calc R . . . .
C201 C 0.0804(6) 1.0381(7) 0.1389(6) 0.0316(19) Uani 1 1 d . . . . .
H201 H 0.049652 1.104249 0.116296 0.038 Uiso 1 1 calc R . . . .
F103 F 0.4388(5) 0.8093(5) -0.0638(5) 0.0577(16) Uani 1 1 d . . . . .
F102 F 0.3034(5) 0.8951(6) -0.0960(6) 0.076(2) Uani 1 1 d . . . . .
F101 F 0.4123(7) 0.8904(6) 0.0592(6) 0.085(2) Uani 1 1 d . . . . .
O103 O 0.3858(6) 0.6691(8) 0.0841(7) 0.055(2) Uani 1 1 d . . . . .
C301 C 0.3697(7) 0.8347(8) -0.0253(7) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.0901(7) 0.5900(8) 0.1085(7) 0.041(2) Uani 1 1 d . . . . .
H1A H 0.035741 0.539527 0.098084 0.061 Uiso 1 1 calc R . . . .
H1B H 0.062556 0.654778 0.070552 0.061 Uiso 1 1 calc R . . . .
H1C H 0.139252 0.560335 0.082005 0.061 Uiso 1 1 calc R . . . .
O102 O 0.2317(5) 0.7660(5) 0.0334(5) 0.0328(14) Uani 1 1 d . . . . .
S2 S 0.30679(18) 0.22114(16) 0.0353(2) 0.0310(5) Uani 1 1 d . . . . .
F402 F 0.1576(6) 0.2830(6) 0.0857(7) 0.082(3) Uani 1 1 d . . . . .
F401 F 0.2594(7) 0.4027(7) 0.0865(8) 0.099(3) Uani 1 1 d . . . . .
C401 C 0.2137(9) 0.3174(12) 0.0354(11) 0.046(3) Uani 1 1 d . . . . .
O403 O 0.3652(5) 0.2749(5) -0.0138(5) 0.0409(17) Uani 1 1 d . . . . .
O402 O 0.3588(6) 0.2019(6) 0.1443(6) 0.058(2) Uani 1 1 d . . . . .
O401 O 0.2485(6) 0.1383(7) -0.0253(8) 0.080(3) Uani 1 1 d . . . . .
F403 F 0.1552(6) 0.3447(9) -0.0572(7) 0.090(3) 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
Au1 N1 2.006(10) . ?
Au1 N2 1.860(7) . ?
Au1 N3 2.022(6) . ?
Au1 O1 1.966(8) . ?
S1 O101 1.415(8) . ?
S1 O103 1.428(8) . ?
S1 C301 1.813(10) . ?
S1 O102 1.432(6) . ?
N1 C14 1.376(13) . ?
N1 C106 1.321(13) . ?
N2 C18 1.300(11) . ?
N2 C110 1.476(10) . ?
N3 C109 1.415(11) . ?
N3 C108 1.304(10) . ?
O1 C1 1.435(10) . ?
C14 C18 1.483(13) . ?
C14 C107 1.365(12) . ?
C17 C108 1.373(12) . ?
C17 C201 1.366(12) . ?
C18 C103 1.381(12) . ?
C110 C109 1.506(10) . ?
C110 C104 1.366(11) . ?
C109 C202 1.358(11) . ?
C107 C102 1.397(13) . ?
C106 C105 1.391(12) . ?
C105 C102 1.353(13) . ?
C104 C101 1.403(12) . ?
C103 C101 1.393(13) . ?
C202 C201 1.396(11) . ?
F103 C301 1.322(11) . ?
F102 C301 1.328(11) . ?
F101 C301 1.306(11) . ?
S2 C401 1.815(13) . ?
S2 O403 1.427(7) . ?
S2 O402 1.427(8) . ?
S2 O401 1.414(8) . ?
F402 C401 1.312(15) . ?
F401 C401 1.330(17) . ?
C401 F403 1.287(14) . ?

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
N1 Au1 N3 164.4(3) . . ?
N2 Au1 N1 78.5(4) . . ?
N2 Au1 N3 86.0(4) . . ?
N2 Au1 O1 176.1(4) . . ?
O1 Au1 N1 97.6(2) . . ?
O1 Au1 N3 97.9(3) . . ?
O101 S1 O103 116.0(6) . . ?
O101 S1 C301 103.5(5) . . ?
O101 S1 O102 114.4(5) . . ?
O103 S1 C301 103.4(5) . . ?
O103 S1 O102 114.3(5) . . ?
O102 S1 C301 102.9(4) . . ?
C14 N1 Au1 112.9(7) . . ?
C106 N1 Au1 127.5(8) . . ?
C106 N1 C14 119.6(10) . . ?
C18 N2 Au1 126.3(6) . . ?
C18 N2 C110 117.3(7) . . ?
C110 N2 Au1 116.3(5) . . ?
C109 N3 Au1 111.0(5) . . ?
C108 N3 Au1 129.7(7) . . ?
C108 N3 C109 118.9(7) . . ?
C1 O1 Au1 112.4(6) . . ?
N1 C14 C18 115.1(8) . . ?
C107 C14 N1 121.1(8) . . ?
C107 C14 C18 123.8(7) . . ?
C201 C17 C108 119.9(7) . . ?
N2 C18 C14 107.1(7) . . ?
N2 C18 C103 123.8(8) . . ?
C103 C18 C14 129.0(7) . . ?
N2 C110 C109 111.0(7) . . ?
C104 C110 N2 121.3(7) . . ?
C104 C110 C109 127.7(7) . . ?
N3 C109 C110 115.5(7) . . ?
C202 C109 N3 120.9(7) . . ?
C202 C109 C110 123.6(7) . . ?
N3 C108 C17 122.1(9) . . ?
C14 C107 C102 118.8(8) . . ?
N1 C106 C105 121.1(9) . . ?
C102 C105 C106 120.0(9) . . ?
C110 C104 C101 117.7(8) . . ?
C18 C103 C101 119.1(8) . . ?
C105 C102 C107 119.4(8) . . ?
C103 C101 C104 120.8(8) . . ?
C109 C202 C201 118.4(8) . . ?
C17 C201 C202 119.7(8) . . ?
F103 C301 S1 112.4(7) . . ?
F103 C301 F102 107.0(8) . . ?
F102 C301 S1 110.0(6) . . ?
F101 C301 S1 111.1(7) . . ?
F101 C301 F103 108.2(8) . . ?
F101 C301 F102 108.0(9) . . ?
O403 S2 C401 103.5(5) . . ?
O403 S2 O402 113.9(5) . . ?
O402 S2 C401 102.6(6) . . ?
O401 S2 C401 103.3(6) . . ?
O401 S2 O403 113.9(5) . . ?
O401 S2 O402 117.2(6) . . ?
F402 C401 S2 111.5(9) . . ?
F402 C401 F401 106.0(12) . . ?
F401 C401 S2 109.5(9) . . ?
F403 C401 S2 113.3(10) . . ?
F403 C401 F402 107.8(11) . . ?
F403 C401 F401 108.4(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

