# Electronic Supplementary Material (ESI) for ChemComm.
# 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_mo_cxy0108_0m
_database_code_depnum_ccdc_archive 'CCDC 1861778'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;Southern University of Science and Technology of china
China
;
_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2017-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H15 Au Cl3 N O'
_chemical_formula_sum            'C16 H15 Au Cl3 N O'
_chemical_formula_weight         540.61
_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'
Cl Cl 0.1484 0.1585 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4261(5)
_cell_length_b                   13.8076(7)
_cell_length_c                   12.9123(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.374(2)
_cell_angle_gamma                90
_cell_volume                     1634.98(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.487
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1546 before and 0.1049 after correction. The Ratio of minimum to maximum transmission is 0.2666. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19654
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3579
_reflns_number_total             3778
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.331
_refine_diff_density_min         -3.690
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+26.6707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1024
_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. Restrained distances
 C18-C17 = C16-C14
 1.54 with sigma of 0.02
 O2-C15 \\sim O1-C19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C14) = Uanis(C17)
Uanis(O2) = Uanis(O1)
Uanis(C16) = Uanis(C19)
Uanis(C15) = Uanis(C18)
4. Others
 Sof(O1)=Sof(C17)=Sof(C18)=Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(C19)=Sof(H19a)=
 Sof(H19b)=Sof(H19c)=1-FVAR(1)
 Sof(O2)=Sof(C14)=Sof(C15)=Sof(H15a)=Sof(H15b)=Sof(H15c)=Sof(C16)=Sof(H16a)=
 Sof(H16b)=Sof(H16c)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
5.b Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C18(H18a,H18b,H18c), C19(H19a,H19b,
 H19c)
;
_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 0.88067(3) 0.53201(2) 0.77933(2) 0.01476(10) Uani 1 1 d . . . . .
Cl1 Cl 0.9674(2) 0.38999(14) 0.86053(16) 0.0242(4) Uani 1 1 d . . . . .
Cl2 Cl 1.10980(19) 0.60495(14) 0.83197(14) 0.0205(4) Uani 1 1 d . . . . .
Cl3 Cl 0.7930(2) 0.67042(14) 0.68872(14) 0.0204(4) Uani 1 1 d . . . . .
N1 N 0.4825(6) 0.3856(4) 0.6532(5) 0.0136(12) Uani 1 1 d . . . . .
C1 C 0.6817(8) 0.4714(6) 0.7370(6) 0.0171(15) Uani 1 1 d . . . . .
C2 C 0.6332(7) 0.4129(5) 0.6547(5) 0.0136(13) Uani 1 1 d . . . . .
C3 C 0.7070(8) 0.3731(5) 0.5758(5) 0.0138(13) Uani 1 1 d . . . . .
C4 C 0.7861(8) 0.4369(5) 0.5245(5) 0.0144(13) Uani 1 1 d . . . . .
H4 H 0.7856 0.5045 0.5382 0.017 Uiso 1 1 calc R . . . .
C5 C 0.8641(8) 0.4011(6) 0.4544(5) 0.0162(14) Uani 1 1 d . . . . .
H5 H 0.9170 0.4442 0.4201 0.019 Uiso 1 1 calc R . . . .
C6 C 0.8658(8) 0.3021(6) 0.4339(6) 0.0184(15) Uani 1 1 d . . . . .
H6 H 0.9184 0.2780 0.3849 0.022 Uiso 1 1 calc R . . . .
C7 C 0.7902(9) 0.2388(6) 0.4852(6) 0.0203(15) Uani 1 1 d . . . . .
H7 H 0.7925 0.1712 0.4722 0.024 Uiso 1 1 calc R . . . .
C8 C 0.7108(9) 0.2743(6) 0.5560(6) 0.0193(15) Uani 1 1 d . . . . .
H8 H 0.6592 0.2307 0.5908 0.023 Uiso 1 1 calc R . . . .
C9 C 0.3908(8) 0.3324(5) 0.5807(6) 0.0163(14) Uani 1 1 d . . . . .
H9 H 0.4223 0.3044 0.5226 0.020 Uiso 1 1 calc R . . . .
C10 C 0.2506(8) 0.3187(5) 0.5911(6) 0.0190(15) Uani 1 1 d . . . . .
H10 H 0.1846 0.2808 0.5403 0.023 Uiso 1 1 calc R . . . .
C11 C 0.2054(8) 0.3602(5) 0.6759(6) 0.0176(14) Uani 1 1 d . . . . .
H11 H 0.1082 0.3510 0.6831 0.021 Uiso 1 1 calc R . . . .
C12 C 0.3019(9) 0.4149(6) 0.7498(6) 0.0218(16) Uani 1 1 d . . . . .
H12 H 0.2717 0.4436 0.8081 0.026 Uiso 1 1 calc R . . . .
C13 C 0.4416(9) 0.4274(6) 0.7382(6) 0.0202(16) Uani 1 1 d . . . . .
O2 O 0.575(2) 0.5041(13) 0.8903(14) 0.0175(14) Uani 0.287(9) 1 d D U P A 1
C14 C 0.541(3) 0.5110(19) 0.782(2) 0.0143(19) Uani 0.287(9) 1 d D U P A 1
C15 C 0.608(4) 0.408(2) 0.930(3) 0.014(2) Uani 0.287(9) 1 d D U P A 1
H15A H 0.5405 0.3621 0.8863 0.021 Uiso 0.287(9) 1 calc GR . P A 1
H15B H 0.5968 0.4047 1.0040 0.021 Uiso 0.287(9) 1 calc GR . P A 1
H15C H 0.7081 0.3918 0.9283 0.021 Uiso 0.287(9) 1 calc GR . P A 1
C16 C 0.492(6) 0.617(3) 0.757(5) 0.019(3) Uani 0.287(9) 1 d D U P A 1
H16A H 0.4045 0.6294 0.7838 0.029 Uiso 0.287(9) 1 calc GR . P A 1
H16B H 0.4691 0.6269 0.6796 0.029 Uiso 0.287(9) 1 calc GR . P A 1
H16C H 0.5700 0.6605 0.7911 0.029 Uiso 0.287(9) 1 calc GR . P A 1
O1 O 0.5441(8) 0.5731(5) 0.8368(6) 0.0175(14) Uani 0.713(9) 1 d D . P A 2
C17 C 0.5786(12) 0.4774(8) 0.8116(8) 0.0143(19) Uani 0.713(9) 1 d D . P A 2
C18 C 0.6335(13) 0.4254(9) 0.9184(11) 0.014(2) Uani 0.713(9) 1 d D U P A 2
H18A H 0.6571 0.3581 0.9054 0.021 Uiso 0.713(9) 1 calc GR . P A 2
H18B H 0.5574 0.4269 0.9588 0.021 Uiso 0.713(9) 1 calc GR . P A 2
H18C H 0.7210 0.4582 0.9591 0.021 Uiso 0.713(9) 1 calc GR . P A 2
C19 C 0.467(2) 0.6284(12) 0.7475(18) 0.019(3) Uani 0.713(9) 1 d D U P A 2
H19A H 0.4927 0.6049 0.6826 0.029 Uiso 0.713(9) 1 calc GR . P A 2
H19B H 0.4942 0.6969 0.7583 0.029 Uiso 0.713(9) 1 calc GR . P A 2
H19C H 0.3619 0.6214 0.7407 0.029 Uiso 0.713(9) 1 calc GR . P A 2


_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 Cl1 2.284(2) . ?
Au1 Cl2 2.3371(18) . ?
Au1 Cl3 2.2929(19) . ?
Au1 C1 2.011(7) . ?
N1 C2 1.465(9) . ?
N1 C9 1.338(9) . ?
N1 C13 1.373(9) . ?
C1 C2 1.329(10) . ?
C1 C14 1.66(3) . ?
C1 C17 1.521(12) . ?
C2 C3 1.467(9) . ?
C3 C4 1.414(10) . ?
C3 C8 1.389(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(10) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.372(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(11) . ?
C13 C14 1.51(3) . ?
C13 C17 1.574(13) . ?
O2 C14 1.37(3) . ?
O2 C15 1.43(2) . ?
C14 C16 1.54(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O1 C17 1.417(12) . ?
O1 C19 1.433(17) . ?
C17 C18 1.534(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
Cl1 Au1 Cl2 91.61(7) . . ?
Cl1 Au1 Cl3 176.76(7) . . ?
Cl3 Au1 Cl2 89.38(7) . . ?
C1 Au1 Cl1 88.8(2) . . ?
C1 Au1 Cl2 178.5(2) . . ?
C1 Au1 Cl3 90.2(2) . . ?
C9 N1 C2 128.2(6) . . ?
C9 N1 C13 122.3(6) . . ?
C13 N1 C2 109.4(6) . . ?
C2 C1 Au1 126.7(5) . . ?
C2 C1 C14 108.9(11) . . ?
C2 C1 C17 112.8(7) . . ?
C14 C1 Au1 122.7(10) . . ?
C17 C1 Au1 119.8(6) . . ?
N1 C2 C3 120.5(6) . . ?
C1 C2 N1 108.7(6) . . ?
C1 C2 C3 130.7(7) . . ?
C4 C3 C2 118.5(6) . . ?
C8 C3 C2 122.2(6) . . ?
C8 C3 C4 119.1(7) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(7) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(7) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(7) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(7) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 120.3(7) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N1 C9 H9 120.4 . . ?
N1 C9 C10 119.3(7) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(7) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(7) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(7) . . ?
C13 C12 H12 120.4 . . ?
N1 C13 C14 110.8(12) . . ?
N1 C13 C17 108.8(7) . . ?
C12 C13 N1 119.4(7) . . ?
C12 C13 C14 125.7(12) . . ?
C12 C13 C17 131.7(7) . . ?
C14 O2 C15 115(2) . . ?
C13 C14 C1 95.5(14) . . ?
C13 C14 C16 121(3) . . ?
O2 C14 C1 108(2) . . ?
O2 C14 C13 108(2) . . ?
O2 C14 C16 106(3) . . ?
C16 C14 C1 118(3) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O1 C19 114.4(11) . . ?
C1 C17 C13 98.6(7) . . ?
C1 C17 C18 114.3(9) . . ?
O1 C17 C1 114.3(8) . . ?
O1 C17 C13 110.3(8) . . ?
O1 C17 C18 106.1(9) . . ?
C18 C17 C13 113.2(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_mo_cxy0107_0m
_database_code_depnum_ccdc_archive 'CCDC 1861825'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;Southern University of Science and Technology of china
China
;
_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2017-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H17 Au Cl3 N O Si'
_chemical_formula_sum            'C12 H17 Au Cl3 N O Si'
_chemical_formula_weight         522.67
_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'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8873(6)
_cell_length_b                   9.2862(5)
_cell_length_c                   17.0618(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.689(2)
_cell_angle_gamma                90
_cell_volume                     1660.71(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.171
_shelx_estimated_absorpt_T_min   0.124
_exptl_absorpt_coefficient_mu    9.404
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1465 before and 0.0778 after correction. The Ratio of minimum to maximum transmission is 0.3519. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19837
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.520
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3534
_reflns_number_total             3815
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.102
_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)+(0.0078P)²+2.5849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0606
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.41023(2) 0.58319(2) 0.71837(2) 0.01341(6) Uani 1 1 d . . . . .
Cl1 Cl 0.49846(10) 0.71553(10) 0.63411(6) 0.0251(2) Uani 1 1 d . . . . .
Cl2 Cl 0.49850(10) 0.73337(10) 0.83141(6) 0.0229(2) Uani 1 1 d . . . . .
Cl3 Cl 0.31064(9) 0.44725(11) 0.79473(6) 0.02089(19) Uani 1 1 d . . . . .
Si1 Si 0.55552(9) 0.22724(10) 0.68795(6) 0.01277(19) Uani 1 1 d . . . . .
O1 O 0.1170(2) 0.5037(3) 0.59748(16) 0.0164(5) Uani 1 1 d . . . . .
H1 H 0.1049 0.4443 0.6318 0.025 Uiso 1 1 calc GR . . . .
N1 N 0.2999(3) 0.2206(3) 0.56994(18) 0.0126(6) Uani 1 1 d . . . . .
C1 C 0.2285(4) 0.5598(4) 0.5001(2) 0.0189(8) Uani 1 1 d . . . . .
H1A H 0.1486 0.5593 0.4564 0.028 Uiso 1 1 calc GR . . . .
H1B H 0.2990 0.5306 0.4780 0.028 Uiso 1 1 calc GR . . . .
H1C H 0.2447 0.6570 0.5229 0.028 Uiso 1 1 calc GR . . . .
C2 C 0.2181(3) 0.4551(4) 0.5666(2) 0.0135(7) Uani 1 1 d . . . . .
C3 C 0.1969(3) 0.3032(4) 0.5333(2) 0.0135(7) Uani 1 1 d . . . . .
C4 C 0.0949(4) 0.2431(4) 0.4767(2) 0.0168(7) Uani 1 1 d . . . . .
H4 H 0.0237 0.3006 0.4500 0.020 Uiso 1 1 calc R . . . .
C5 C 0.0977(4) 0.0976(4) 0.4592(2) 0.0184(8) Uani 1 1 d . . . . .
H5 H 0.0287 0.0547 0.4197 0.022 Uiso 1 1 calc R . . . .
C6 C 0.2023(4) 0.0147(4) 0.4997(2) 0.0169(7) Uani 1 1 d . . . . .
H6 H 0.2035 -0.0857 0.4892 0.020 Uiso 1 1 calc R . . . .
C7 C 0.3039(4) 0.0783(4) 0.5551(2) 0.0159(7) Uani 1 1 d . . . . .
H7 H 0.3760 0.0226 0.5825 0.019 Uiso 1 1 calc R . . . .
C8 C 0.3956(3) 0.3057(4) 0.6302(2) 0.0113(7) Uani 1 1 d . . . . .
C9 C 0.3444(3) 0.4364(4) 0.6309(2) 0.0128(7) Uani 1 1 d . . . . .
C10 C 0.6241(4) 0.1385(4) 0.6112(2) 0.0208(8) Uani 1 1 d . . . . .
H10A H 0.5973 0.0375 0.6051 0.031 Uiso 1 1 calc GR . . . .
H10B H 0.7174 0.1436 0.6295 0.031 Uiso 1 1 calc GR . . . .
H10C H 0.5937 0.1879 0.5588 0.031 Uiso 1 1 calc GR . . . .
C11 C 0.5298(4) 0.1009(4) 0.7657(3) 0.0218(8) Uani 1 1 d . . . . .
H11A H 0.4845 0.0155 0.7389 0.033 Uiso 1 1 calc GR . . . .
H11B H 0.4789 0.1482 0.7977 0.033 Uiso 1 1 calc GR . . . .
H11C H 0.6124 0.0722 0.8019 0.033 Uiso 1 1 calc GR . . . .
C12 C 0.6632(4) 0.3771(4) 0.7365(3) 0.0215(8) Uani 1 1 d . . . . .
H12A H 0.7488 0.3390 0.7614 0.032 Uiso 1 1 calc GR . . . .
H12B H 0.6300 0.4224 0.7784 0.032 Uiso 1 1 calc GR . . . .
H12C H 0.6674 0.4487 0.6951 0.032 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 Cl1 2.2906(10) . ?
Au1 Cl2 2.3634(9) . ?
Au1 Cl3 2.2870(10) . ?
Au1 C9 2.005(4) . ?
Si1 C8 1.899(4) . ?
Si1 C10 1.865(4) . ?
Si1 C11 1.848(4) . ?
Si1 C12 1.863(4) . ?
O1 H1 0.8400 . ?
O1 C2 1.416(4) . ?
N1 C3 1.363(5) . ?
N1 C7 1.348(4) . ?
N1 C8 1.479(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.522(5) . ?
C2 C3 1.515(5) . ?
C2 C9 1.520(5) . ?
C3 C4 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.337(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
Cl1 Au1 Cl2 92.78(4) . . ?
Cl3 Au1 Cl1 176.00(3) . . ?
Cl3 Au1 Cl2 90.67(4) . . ?
C9 Au1 Cl1 91.35(11) . . ?
C9 Au1 Cl2 173.29(10) . . ?
C9 Au1 Cl3 85.40(11) . . ?
C10 Si1 C8 106.90(17) . . ?
C11 Si1 C8 108.67(18) . . ?
C11 Si1 C10 113.00(19) . . ?
C11 Si1 C12 110.7(2) . . ?
C12 Si1 C8 108.82(16) . . ?
C12 Si1 C10 108.58(19) . . ?
C2 O1 H1 109.5 . . ?
C3 N1 C8 110.8(3) . . ?
C7 N1 C3 122.0(3) . . ?
C7 N1 C8 127.0(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 107.2(3) . . ?
O1 C2 C3 112.4(3) . . ?
O1 C2 C9 114.2(3) . . ?
C3 C2 C1 110.5(3) . . ?
C3 C2 C9 100.4(3) . . ?
C9 C2 C1 112.1(3) . . ?
N1 C3 C2 109.2(3) . . ?
N1 C3 C4 120.0(3) . . ?
C4 C3 C2 130.7(3) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
N1 C7 C6 119.2(3) . . ?
N1 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N1 C8 Si1 122.0(2) . . ?
C9 C8 Si1 132.0(3) . . ?
C9 C8 N1 105.9(3) . . ?
C2 C9 Au1 122.1(2) . . ?
C8 C9 Au1 123.9(3) . . ?
C8 C9 C2 113.3(3) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_cxy0233
_database_code_depnum_ccdc_archive 'CCDC 1861779'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;Southern University of Science and Technology of china
China
;
_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2017-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H13 Au Br3 N O'
_chemical_formula_sum            'C15 H13 Au Br3 N O'
_chemical_formula_weight         659.96
_chemical_absolute_configuration ad
_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'
Br Br -0.2901 2.4595 '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'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   18.7054(12)
_cell_length_b                   9.3849(6)
_cell_length_c                   19.0118(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3337.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.567
_shelx_estimated_absorpt_T_min   0.071
_exptl_absorpt_coefficient_mu    15.996
_exptl_absorpt_correction_T_max  0.206
_exptl_absorpt_correction_T_min  0.017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1545 before and 0.0890 after correction. The Ratio of minimum to maximum transmission is 0.0825. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18237
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         2.142
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.908
_reflns_Friedel_fraction_max     0.821
_reflns_number_gt                5656
_reflns_number_total             7031
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.939
_refine_diff_density_min         -3.436
_refine_diff_density_rms         0.479
_refine_ls_abs_structure_details 
;
 Flack x determined using 2014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     242
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0846
_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)+(0.1598P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2389
_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, All O(H) groups
2. Rigid bond restraints
 Au1, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Au1 \\sim C1: within 2A with sigma of 0.01 and sigma for terminal atoms of 3
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30)
4.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C18(H18A,H18B,H18C)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_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 0.52235(6) 1.05899(12) 0.58535(6) 0.0268(3) Uani 1 1 d . U . . .
Br1 Br 0.61013(19) 1.1129(3) 0.49657(19) 0.0354(7) Uani 1 1 d . U . . .
Br2 Br 0.45569(17) 1.2775(3) 0.55344(19) 0.0327(7) Uani 1 1 d . U . . .
Br3 Br 0.44041(18) 1.0061(3) 0.68045(19) 0.0320(7) Uani 1 1 d . U . . .
O1 O 0.5377(14) 0.740(3) 0.5005(14) 0.037(5) Uani 1 1 d . U . . .
H1 H 0.5033 0.6862 0.4908 0.055 Uiso 1 1 calc GR . . . .
N1 N 0.6628(15) 0.717(3) 0.6252(14) 0.030(4) Uani 1 1 d . U . . .
C1 C 0.5769(16) 0.875(3) 0.6043(14) 0.023(4) Uani 1 1 d . U . . .
C2 C 0.5518(15) 0.734(3) 0.5739(16) 0.026(4) Uani 1 1 d . U . . .
C3 C 0.4829(14) 0.678(4) 0.609(2) 0.032(6) Uani 1 1 d . U . . .
H3A H 0.4436 0.7448 0.6000 0.048 Uiso 1 1 calc GR . . . .
H3B H 0.4905 0.6702 0.6600 0.048 Uiso 1 1 calc GR . . . .
H3C H 0.4708 0.5845 0.5898 0.048 Uiso 1 1 calc GR . . . .
C4 C 0.6157(16) 0.639(3) 0.5892(18) 0.030(4) Uani 1 1 d . U . . .
C5 C 0.6277(19) 0.498(4) 0.5748(19) 0.035(5) Uani 1 1 d . U . . .
H5 H 0.5934 0.4435 0.5495 0.042 Uiso 1 1 calc R . . . .
C6 C 0.6902(18) 0.437(4) 0.5978(16) 0.032(5) Uani 1 1 d . U . . .
H6 H 0.6998 0.3395 0.5877 0.038 Uiso 1 1 calc R . . . .
C7 C 0.739(2) 0.517(4) 0.6359(19) 0.034(5) Uani 1 1 d . U . . .
H7 H 0.7819 0.4739 0.6530 0.040 Uiso 1 1 calc R . . . .
C8 C 0.7267(18) 0.657(4) 0.6486(17) 0.032(5) Uani 1 1 d . U . . .
H8 H 0.7608 0.7136 0.6731 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6393(17) 0.864(3) 0.6330(16) 0.028(4) Uani 1 1 d . U . . .
C10 C 0.6845(18) 0.975(3) 0.6704(17) 0.028(4) Uani 1 1 d . U . . .
C11 C 0.756(2) 0.997(3) 0.645(2) 0.032(5) Uani 1 1 d . U . . .
H11 H 0.7737 0.9412 0.6070 0.038 Uiso 1 1 calc R . . . .
C12 C 0.800(2) 1.101(4) 0.675(2) 0.039(5) Uani 1 1 d . U . . .
H12 H 0.8481 1.1156 0.6599 0.047 Uiso 1 1 calc R . . . .
C13 C 0.772(2) 1.181(4) 0.7281(19) 0.038(5) Uani 1 1 d . U . . .
H13 H 0.8000 1.2531 0.7493 0.046 Uiso 1 1 calc R . . . .
C14 C 0.7014(18) 1.158(3) 0.7520(17) 0.032(5) Uani 1 1 d . U . . .
H14 H 0.6838 1.2120 0.7907 0.039 Uiso 1 1 calc R . . . .
C15 C 0.6572(19) 1.058(3) 0.7199(17) 0.029(5) Uani 1 1 d . U . . .
H15 H 0.6084 1.0503 0.7331 0.035 Uiso 1 1 calc R . . . .
Au2 Au 0.76760(6) -0.00882(12) 0.40127(8) 0.0275(3) Uani 1 1 d . U . . .
Br4 Br 0.68498(18) 0.0622(4) 0.30947(18) 0.0330(7) Uani 1 1 d . U . . .
Br5 Br 0.69813(18) -0.2304(3) 0.4240(2) 0.0353(8) Uani 1 1 d . U . . .
Br6 Br 0.85747(19) -0.0813(3) 0.48412(17) 0.0328(7) Uani 1 1 d . U . . .
O2 O 0.7916(14) 0.298(3) 0.4972(14) 0.038(5) Uani 1 1 d . U . . .
H2 H 0.8166 0.2304 0.5124 0.058 Uiso 1 1 calc GR . . . .
N2 N 0.9153(14) 0.331(3) 0.3674(14) 0.029(4) Uani 1 1 d . U . . .
C16 C 0.8278(16) 0.174(3) 0.3859(16) 0.025(4) Uani 1 1 d . U . . .
C17 C 0.8024(18) 0.313(3) 0.4224(19) 0.032(4) Uani 1 1 d . U . . .
C18 C 0.7326(16) 0.377(4) 0.3904(19) 0.035(7) Uani 1 1 d . U . . .
H18A H 0.6933 0.3092 0.3957 0.052 Uiso 1 1 calc GR . . . .
H18B H 0.7402 0.3973 0.3403 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.7207 0.4659 0.4150 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.8639(16) 0.409(3) 0.4047(19) 0.030(4) Uani 1 1 d . U . . .
C20 C 0.8752(18) 0.549(3) 0.4212(19) 0.032(5) Uani 1 1 d . U . . .
H20 H 0.8424 0.6012 0.4492 0.039 Uiso 1 1 calc R . . . .
C21 C 0.9391(17) 0.612(3) 0.3940(18) 0.032(5) Uani 1 1 d . U . . .
H21 H 0.9466 0.7115 0.3979 0.039 Uiso 1 1 calc R . . . .
C22 C 0.9895(19) 0.527(4) 0.3624(19) 0.034(5) Uani 1 1 d . U . . .
H22 H 1.0345 0.5680 0.3510 0.040 Uiso 1 1 calc R . . . .
C23 C 0.9781(19) 0.388(4) 0.3463(19) 0.033(5) Uani 1 1 d . U . . .
H23 H 1.0126 0.3329 0.3215 0.040 Uiso 1 1 calc R . . . .
C24 C 0.8903(17) 0.180(3) 0.3594(17) 0.028(4) Uani 1 1 d . U . . .
C25 C 0.9372(19) 0.076(3) 0.3286(18) 0.031(4) Uani 1 1 d . U . . .
C26 C 0.912(2) -0.008(3) 0.271(2) 0.035(5) Uani 1 1 d . U . . .
H26 H 0.8645 0.0047 0.2534 0.042 Uiso 1 1 calc R . . . .
C27 C 0.957(2) -0.110(4) 0.242(2) 0.038(5) Uani 1 1 d . U . . .
H27 H 0.9411 -0.1680 0.2042 0.045 Uiso 1 1 calc R . . . .
C28 C 1.0284(19) -0.128(4) 0.270(2) 0.037(5) Uani 1 1 d . U . . .
H28 H 1.0593 -0.1953 0.2489 0.045 Uiso 1 1 calc R . . . .
C29 C 1.053(2) -0.051(4) 0.326(2) 0.038(5) Uani 1 1 d . U . . .
H29 H 1.0992 -0.0668 0.3449 0.046 Uiso 1 1 calc R . . . .
C30 C 1.007(2) 0.056(4) 0.354(2) 0.034(5) Uani 1 1 d . U . . .
H30 H 1.0234 0.1136 0.3919 0.041 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 Br1 2.408(4) . ?
Au1 Br2 2.475(3) . ?
Au1 Br3 2.422(4) . ?
Au1 C1 2.04(3) . ?
O1 H1 0.8400 . ?
O1 C2 1.42(4) . ?
N1 C4 1.33(4) . ?
N1 C8 1.39(4) . ?
N1 C9 1.46(4) . ?
C1 C2 1.52(4) . ?
C1 C9 1.29(4) . ?
C2 C3 1.54(4) . ?
C2 C4 1.52(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.38(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.37(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.39(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.36(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.51(4) . ?
C10 C11 1.44(5) . ?
C10 C15 1.33(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.41(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.36(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.41(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.39(4) . ?
C15 H15 0.9500 . ?
Au2 Br4 2.425(4) . ?
Au2 Br5 2.490(3) . ?
Au2 Br6 2.402(4) . ?
Au2 C16 2.07(3) . ?
O2 H2 0.8400 . ?
O2 C17 1.44(4) . ?
N2 C19 1.40(4) . ?
N2 C23 1.35(4) . ?
N2 C24 1.50(4) . ?
C16 C17 1.55(4) . ?
C16 C24 1.27(4) . ?
C17 C18 1.56(4) . ?
C17 C19 1.50(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.37(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.43(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.37(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.36(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.44(4) . ?
C25 C26 1.43(5) . ?
C25 C30 1.40(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.39(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.45(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.36(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.43(5) . ?
C30 H30 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
Br1 Au1 Br2 89.86(12) . . ?
Br1 Au1 Br3 176.15(13) . . ?
Br3 Au1 Br2 91.95(12) . . ?
C1 Au1 Br1 87.7(8) . . ?
C1 Au1 Br2 176.0(8) . . ?
C1 Au1 Br3 90.6(8) . . ?
C2 O1 H1 109.5 . . ?
C4 N1 C8 121(3) . . ?
C4 N1 C9 112(3) . . ?
C8 N1 C9 127(3) . . ?
C2 C1 Au1 121.1(19) . . ?
C9 C1 Au1 127(2) . . ?
C9 C1 C2 112(3) . . ?
O1 C2 C1 113(2) . . ?
O1 C2 C3 107(3) . . ?
O1 C2 C4 111(3) . . ?
C1 C2 C3 113(2) . . ?
C4 C2 C1 101(2) . . ?
C4 C2 C3 112(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C2 108(3) . . ?
N1 C4 C5 121(3) . . ?
C5 C4 C2 131(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 119(3) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120(3) . . ?
C8 C7 H7 119.9 . . ?
N1 C8 H8 120.6 . . ?
C7 C8 N1 119(3) . . ?
C7 C8 H8 120.6 . . ?
N1 C9 C10 122(3) . . ?
C1 C9 N1 108(3) . . ?
C1 C9 C10 130(3) . . ?
C11 C10 C9 117(3) . . ?
C15 C10 C9 122(3) . . ?
C15 C10 C11 121(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 121(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 121.5 . . ?
C13 C12 C11 117(4) . . ?
C13 C12 H12 121.5 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 122(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121(3) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 119(3) . . ?
C10 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
Br4 Au2 Br5 91.26(12) . . ?
Br6 Au2 Br4 174.85(13) . . ?
Br6 Au2 Br5 90.85(12) . . ?
C16 Au2 Br4 91.0(9) . . ?
C16 Au2 Br5 177.7(9) . . ?
C16 Au2 Br6 86.9(9) . . ?
C17 O2 H2 109.5 . . ?
C19 N2 C24 109(2) . . ?
C23 N2 C19 123(3) . . ?
C23 N2 C24 128(3) . . ?
C17 C16 Au2 118(2) . . ?
C24 C16 Au2 126(2) . . ?
C24 C16 C17 115(3) . . ?
O2 C17 C16 114(3) . . ?
O2 C17 C18 108(3) . . ?
O2 C17 C19 113(3) . . ?
C16 C17 C18 114(3) . . ?
C19 C17 C16 100(2) . . ?
C19 C17 C18 109(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C17 109(3) . . ?
C20 C19 N2 121(3) . . ?
C20 C19 C17 130(3) . . ?
C19 C20 H20 121.9 . . ?
C19 C20 C21 116(3) . . ?
C21 C20 H20 121.9 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 120(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 118.4 . . ?
C23 C22 C21 123(3) . . ?
C23 C22 H22 118.4 . . ?
N2 C23 C22 117(3) . . ?
N2 C23 H23 121.7 . . ?
C22 C23 H23 121.7 . . ?
C16 C24 N2 107(3) . . ?
C16 C24 C25 133(3) . . ?
C25 C24 N2 120(3) . . ?
C26 C25 C24 119(3) . . ?
C30 C25 C24 121(3) . . ?
C30 C25 C26 120(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 119(4) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 120(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 123(3) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 H29 121.3 . . ?
C28 C29 C30 117(4) . . ?
C30 C29 H29 121.3 . . ?
C25 C30 C29 122(3) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_20170607a
_database_code_depnum_ccdc_archive 'CCDC 1861826'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;Southern University of Science and Technology of china
China
;
_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2017-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H13 Au Cl3 N O'
_chemical_formula_sum            'C15 H13 Au Cl3 N O'
_chemical_formula_weight         526.58
_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 0.0181 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'
Cl Cl 0.3639 0.7018 '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'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   18.2944(17)
_cell_length_b                   9.2278(9)
_cell_length_c                   18.7981(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3173.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    170
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      5.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.046
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1202 before and 0.0586 after correction. The Ratio of minimum to maximum transmission is 0.4029. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23046
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.308
_diffrn_reflns_theta_min         4.834
_diffrn_ambient_temperature      170.0
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5708
_reflns_number_total             5751
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         2.143
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.250
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.484(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5751
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.105
_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)+(0.0863P)²+2.6520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.516(19)
 0.484(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C15(H15), C14(H14), C6(H6), C23(H23), C21(H21), C20(H20),
 C30(H30), C27(H27), C11(H11), C13(H13), C29(H29), C26(H26), C28(H28), C22(H22),
  C12(H12), C8(H8)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C18(H18A,H18B,H18C)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1)
;
_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
Au2 Au 0.76531(2) -0.01022(5) 0.59489(4) 0.03295(17) Uani 1 1 d . . . . .
Au1 Au 0.52125(2) 1.06105(5) 0.41274(2) 0.03319(17) Uani 1 1 d . . . . .
Cl1 Cl 0.60486(18) 1.1123(4) 0.49911(18) 0.0467(7) Uani 1 1 d . . . . .
Cl4 Cl 0.68591(17) 0.0611(4) 0.68278(18) 0.0435(7) Uani 1 1 d . . . . .
Cl6 Cl 0.85162(18) -0.0808(4) 0.51548(17) 0.0414(6) Uani 1 1 d . . . . .
Cl3 Cl 0.44310(18) 1.0085(4) 0.32155(19) 0.0447(7) Uani 1 1 d . . . . .
Cl2 Cl 0.45625(17) 1.2729(4) 0.44254(18) 0.0447(6) Uani 1 1 d . . . . .
Cl5 Cl 0.69790(17) -0.2236(4) 0.57407(19) 0.0478(7) Uani 1 1 d . . . . .
O2 O 0.7922(5) 0.2987(11) 0.4986(5) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.826121 0.245823 0.483391 0.064 Uiso 1 1 calc GR . . . .
O1 O 0.5397(5) 0.7382(12) 0.4993(5) 0.043(2) Uani 1 1 d . . . . .
H1 H 0.576182 0.774801 0.519667 0.064 Uiso 1 1 calc GR . . . .
N1 N 0.6662(5) 0.7145(12) 0.3709(5) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.6264(7) 0.4933(14) 0.4205(8) 0.038(3) Uani 1 1 d . . . . .
H5 H 0.591036 0.438729 0.446003 0.046 Uiso 1 1 calc R . . . .
C7 C 0.7423(9) 0.514(2) 0.3584(11) 0.051(5) Uani 1 1 d . . . . .
H7 H 0.786274 0.471765 0.341493 0.061 Uiso 1 1 calc R . . . .
N2 N 0.9159(5) 0.3328(12) 0.6275(5) 0.034(2) Uani 1 1 d . . . . .
C15 C 0.6611(7) 1.0561(14) 0.2728(8) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.613107 1.039055 0.255573 0.047 Uiso 1 1 calc R . . . .
C19 C 0.8650(6) 0.4118(14) 0.5926(7) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.7044(7) 1.1628(15) 0.2414(7) 0.039(3) Uani 1 1 d . . . . .
H14 H 0.685242 1.220420 0.203890 0.046 Uiso 1 1 calc R . . . .
C24 C 0.8901(6) 0.1816(14) 0.6365(6) 0.033(2) Uani 1 1 d . . . . .
C4 C 0.6158(6) 0.6366(13) 0.4066(7) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.6913(7) 0.4283(15) 0.3961(8) 0.044(3) Uani 1 1 d . . . . .
H6 H 0.700696 0.328630 0.404736 0.053 Uiso 1 1 calc R . . . .
C25 C 0.9394(7) 0.0734(13) 0.6698(7) 0.032(3) Uani 1 1 d . . . . .
C17 C 0.7985(7) 0.3134(14) 0.5743(7) 0.038(3) Uani 1 1 d . . . . .
C10 C 0.6878(7) 0.9747(16) 0.3292(7) 0.034(3) Uani 1 1 d . . . . .
C23 C 0.9781(6) 0.3912(17) 0.6501(8) 0.037(3) Uani 1 1 d . . . . .
H23 H 1.012809 0.333655 0.674958 0.044 Uiso 1 1 calc R . . . .
C3 C 0.4816(7) 0.6770(16) 0.3917(7) 0.041(3) Uani 1 1 d . . . . .
H3A H 0.463236 0.595559 0.419972 0.061 Uiso 1 1 calc GR . . . .
H3B H 0.491297 0.644271 0.342966 0.061 Uiso 1 1 calc GR . . . .
H3C H 0.444885 0.754361 0.390787 0.061 Uiso 1 1 calc GR . . . .
C2 C 0.5520(6) 0.7342(15) 0.4247(6) 0.035(2) Uani 1 1 d . . . . .
C21 C 0.9399(7) 0.6184(14) 0.6019(8) 0.041(3) Uani 1 1 d . . . . .
H21 H 0.948121 0.718864 0.594237 0.049 Uiso 1 1 calc R . . . .
C18 C 0.7302(6) 0.3769(13) 0.6015(9) 0.040(3) Uani 1 1 d . . . . .
H18A H 0.719934 0.467452 0.576237 0.061 Uiso 1 1 calc GR . . . .
H18B H 0.735283 0.396713 0.652517 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.689849 0.308675 0.593995 0.061 Uiso 1 1 calc GR . . . .
C16 C 0.8236(6) 0.1702(12) 0.6086(6) 0.032(2) Uani 1 1 d . . . . .
C9 C 0.6412(7) 0.8668(13) 0.3631(6) 0.035(2) Uani 1 1 d . . . . .
C20 C 0.8765(8) 0.5540(14) 0.5782(7) 0.039(3) Uani 1 1 d . . . . .
H20 H 0.841387 0.608387 0.552277 0.047 Uiso 1 1 calc R . . . .
C30 C 1.0089(8) 0.0510(16) 0.6419(9) 0.041(3) Uani 1 1 d . . . . .
H30 H 1.026001 0.107610 0.603092 0.049 Uiso 1 1 calc R . . . .
C27 C 0.9589(7) -0.1171(16) 0.7549(8) 0.041(3) Uani 1 1 d . . . . .
H27 H 0.941999 -0.175995 0.793008 0.049 Uiso 1 1 calc R . . . .
C11 C 0.7593(9) 0.9983(15) 0.3538(12) 0.044(4) Uani 1 1 d . . . . .
H11 H 0.778328 0.941697 0.391705 0.053 Uiso 1 1 calc R . . . .
C13 C 0.7756(7) 1.1848(19) 0.2651(7) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.805979 1.254079 0.242241 0.055 Uiso 1 1 calc R . . . .
C29 C 1.0532(8) -0.0559(17) 0.6719(9) 0.046(3) Uani 1 1 d . . . . .
H29 H 1.100819 -0.072574 0.653399 0.055 Uiso 1 1 calc R . . . .
C26 C 0.9140(8) -0.0092(13) 0.7253(8) 0.040(3) Uani 1 1 d . . . . .
H26 H 0.866301 0.006586 0.743660 0.048 Uiso 1 1 calc R . . . .
C28 C 1.0289(8) -0.1356(15) 0.7270(9) 0.044(3) Uani 1 1 d . . . . .
H28 H 1.060203 -0.206331 0.747419 0.052 Uiso 1 1 calc R . . . .
C22 C 0.9920(7) 0.5345(17) 0.6375(8) 0.038(3) Uani 1 1 d . . . . .
H22 H 1.036732 0.576647 0.652670 0.045 Uiso 1 1 calc R . . . .
C12 C 0.8021(7) 1.105(2) 0.3223(8) 0.048(3) Uani 1 1 d . . . . .
H12 H 0.849755 1.123704 0.340077 0.057 Uiso 1 1 calc R . . . .
C8 C 0.7288(7) 0.6558(19) 0.3464(8) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.762944 0.713402 0.320912 0.051 Uiso 1 1 calc R . . . .
C1 C 0.5765(6) 0.8782(12) 0.3950(6) 0.032(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
Au2 Cl4 2.296(3) . ?
Au2 Cl6 2.269(3) . ?
Au2 Cl5 2.356(3) . ?
Au2 C16 1.994(11) . ?
Au1 Cl1 2.280(3) . ?
Au1 Cl3 2.284(3) . ?
Au1 Cl2 2.356(3) . ?
Au1 C1 1.995(11) . ?
O2 H2 0.8400 . ?
O2 C17 1.435(15) . ?
O1 H1 0.8400 . ?
O1 C2 1.422(13) . ?
N1 C4 1.349(16) . ?
N1 C9 1.485(17) . ?
N1 C8 1.347(17) . ?
C5 H5 0.9500 . ?
C5 C4 1.362(18) . ?
C5 C6 1.407(19) . ?
C7 H7 0.9500 . ?
C7 C6 1.41(2) . ?
C7 C8 1.35(3) . ?
N2 C19 1.353(15) . ?
N2 C24 1.483(17) . ?
N2 C23 1.329(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.394(18) . ?
C15 C10 1.39(2) . ?
C19 C17 1.557(17) . ?
C19 C20 1.356(19) . ?
C14 H14 0.9500 . ?
C14 C13 1.391(19) . ?
C24 C25 1.484(17) . ?
C24 C16 1.329(17) . ?
C4 C2 1.512(16) . ?
C6 H6 0.9500 . ?
C25 C30 1.39(2) . ?
C25 C26 1.37(2) . ?
C17 C18 1.472(18) . ?
C17 C16 1.540(17) . ?
C10 C9 1.457(19) . ?
C10 C11 1.40(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.37(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C2 1.525(16) . ?
C2 C1 1.509(17) . ?
C21 H21 0.9500 . ?
C21 C20 1.38(2) . ?
C21 C22 1.40(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9 C1 1.332(17) . ?
C20 H20 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.40(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.41(2) . ?
C27 C28 1.39(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.39(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.39(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.35(2) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C22 H22 0.9500 . ?
C12 H12 0.9500 . ?
C8 H8 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
Cl4 Au2 Cl5 91.61(12) . . ?
Cl6 Au2 Cl4 174.94(12) . . ?
Cl6 Au2 Cl5 90.86(12) . . ?
C16 Au2 Cl4 90.3(3) . . ?
C16 Au2 Cl6 87.3(3) . . ?
C16 Au2 Cl5 177.8(3) . . ?
Cl1 Au1 Cl3 176.60(13) . . ?
Cl1 Au1 Cl2 89.84(12) . . ?
Cl3 Au1 Cl2 92.21(12) . . ?
C1 Au1 Cl1 87.4(3) . . ?
C1 Au1 Cl3 90.7(3) . . ?
C1 Au1 Cl2 175.8(3) . . ?
C17 O2 H2 109.5 . . ?
C2 O1 H1 109.5 . . ?
C4 N1 C9 110.1(10) . . ?
C8 N1 C4 122.5(12) . . ?
C8 N1 C9 127.5(12) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(12) . . ?
C6 C5 H5 120.9 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.4(14) . . ?
C19 N2 C24 110.0(10) . . ?
C23 N2 C19 121.8(12) . . ?
C23 N2 C24 128.2(11) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C10 C15 C14 120.4(12) . . ?
N2 C19 C17 109.3(10) . . ?
N2 C19 C20 120.7(11) . . ?
C20 C19 C17 130.0(11) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.9(12) . . ?
C13 C14 H14 120.1 . . ?
C25 C24 N2 119.2(10) . . ?
C16 C24 N2 108.7(10) . . ?
C16 C24 C25 132.1(12) . . ?
N1 C4 C5 121.0(11) . . ?
N1 C4 C2 108.8(11) . . ?
C5 C4 C2 130.2(11) . . ?
C5 C6 C7 118.8(13) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C30 C25 C24 119.8(12) . . ?
C26 C25 C24 119.3(11) . . ?
C26 C25 C30 120.9(12) . . ?
O2 C17 C19 109.7(10) . . ?
O2 C17 C18 108.3(10) . . ?
O2 C17 C16 111.0(11) . . ?
C18 C17 C19 110.8(11) . . ?
C18 C17 C16 116.7(11) . . ?
C16 C17 C19 100.1(9) . . ?
C15 C10 C9 119.9(11) . . ?
C15 C10 C11 119.7(14) . . ?
C11 C10 C9 120.4(13) . . ?
N2 C23 H23 120.1 . . ?
N2 C23 C22 119.7(13) . . ?
C22 C23 H23 120.1 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
O1 C2 C4 111.1(10) . . ?
O1 C2 C3 106.1(9) . . ?
O1 C2 C1 112.9(11) . . ?
C4 C2 C3 110.8(10) . . ?
C1 C2 C4 102.3(9) . . ?
C1 C2 C3 113.9(10) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.3(12) . . ?
C22 C21 H21 120.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C16 Au2 127.3(9) . . ?
C24 C16 C17 111.8(11) . . ?
C17 C16 Au2 120.2(8) . . ?
C10 C9 N1 120.6(11) . . ?
C1 C9 N1 107.7(10) . . ?
C1 C9 C10 131.6(12) . . ?
C19 C20 C21 118.9(12) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C25 C30 H30 120.6 . . ?
C25 C30 C29 118.9(15) . . ?
C29 C30 H30 120.6 . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C28 C27 C26 118.2(14) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(16) . . ?
C12 C11 H11 120.2 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(12) . . ?
C12 C13 H13 120.1 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.3(15) . . ?
C28 C29 H29 119.8 . . ?
C25 C26 C27 119.8(14) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.9(13) . . ?
C29 C28 H28 119.1 . . ?
C23 C22 C21 119.5(12) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C11 C12 C13 120.5(14) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
N1 C8 C7 119.2(15) . . ?
N1 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C2 C1 Au1 122.2(8) . . ?
C9 C1 Au1 126.3(10) . . ?
C9 C1 C2 111.2(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.516(19)
2 0.484(19)

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_mo_cxy0099_0m
_database_code_depnum_ccdc_archive 'CCDC 1861827'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;Southern University of Science and Technology of china
China
;
_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2017-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H11 Au Cl3 N O S'
_chemical_formula_sum            'C13 H11 Au Cl3 N O S'
_chemical_formula_weight         532.60
_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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7208(7)
_cell_length_b                   9.0408(6)
_cell_length_c                   15.6932(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.192(3)
_cell_angle_gamma                90
_cell_volume                     1514.82(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.491
_shelx_estimated_absorpt_T_min   0.118
_exptl_absorpt_coefficient_mu    10.371
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1710 before and 0.0852 after correction. The Ratio of minimum to maximum transmission is 0.4499. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18542
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3067
_reflns_number_total             3462
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.966
_refine_diff_density_min         -2.638
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.051
_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)+(0.0604P)²+1.7731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0973
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
2.c Idealised tetrahedral OH refined as rotating group:
 O006(H006)
;
_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 0.40669(2) 0.56246(2) 0.71295(2) 0.01328(10) Uani 1 1 d . . . . .
Cl1 Cl 0.50567(14) 0.69443(15) 0.61377(9) 0.0228(3) Uani 1 1 d . . . . .
Cl2 Cl 0.49076(14) 0.71719(14) 0.82454(9) 0.0213(3) Uani 1 1 d . . . . .
Cl3 Cl 0.31276(15) 0.41697(15) 0.80769(9) 0.0212(3) Uani 1 1 d . . . . .
S1 S 0.63198(15) 0.03519(16) 0.75290(10) 0.0209(3) Uani 1 1 d . . . . .
O006 O 0.1183(4) 0.4992(5) 0.6007(3) 0.0255(9) Uani 1 1 d . . . . .
H006 H 0.0854 0.4264 0.6232 0.038 Uiso 1 1 calc GR . . . .
N1 N 0.3032(5) 0.2092(5) 0.5477(3) 0.0154(9) Uani 1 1 d . . . . .
C1 C 0.3400(6) 0.4212(5) 0.6225(4) 0.0144(11) Uani 1 1 d . . . . .
C2 C 0.2257(6) 0.4510(6) 0.5599(4) 0.0187(12) Uani 1 1 d . . . . .
C3 C 0.2480(8) 0.5659(6) 0.4930(4) 0.0304(17) Uani 1 1 d . . . . .
H3A H 0.1746 0.5714 0.4511 0.046 Uiso 1 1 calc GR . . . .
H3B H 0.3218 0.5385 0.4640 0.046 Uiso 1 1 calc GR . . . .
H3C H 0.2620 0.6625 0.5206 0.046 Uiso 1 1 calc GR . . . .
C4 C 0.2083(6) 0.2997(6) 0.5179(3) 0.0184(11) Uani 1 1 d . . . . .
C5 C 0.1168(7) 0.2497(7) 0.4577(4) 0.0243(13) Uani 1 1 d . . . . .
H5 H 0.0489 0.3117 0.4376 0.029 Uiso 1 1 calc R . . . .
C6 C 0.1260(7) 0.1068(7) 0.4271(4) 0.0274(14) Uani 1 1 d . . . . .
H6 H 0.0641 0.0696 0.3855 0.033 Uiso 1 1 calc R . . . .
C7 C 0.2259(6) 0.0181(7) 0.4574(4) 0.0249(13) Uani 1 1 d . . . . .
H7 H 0.2330 -0.0792 0.4356 0.030 Uiso 1 1 calc R . . . .
C8 C 0.3151(7) 0.0701(6) 0.5191(4) 0.0196(13) Uani 1 1 d . . . . .
H8 H 0.3830 0.0094 0.5407 0.023 Uiso 1 1 calc R . . . .
C9 C 0.3845(5) 0.2851(6) 0.6147(3) 0.0155(11) Uani 1 1 d . . . . .
C10 C 0.4909(5) 0.2114(6) 0.6603(3) 0.0150(11) Uani 1 1 d . . . . .
C11 C 0.4944(6) 0.0709(6) 0.6945(4) 0.0173(12) Uani 1 1 d . . . . .
H11 H 0.4274 0.0020 0.6864 0.021 Uiso 1 1 calc R . . . .
C12 C 0.6919(5) 0.2053(6) 0.7337(4) 0.0188(12) Uani 1 1 d . . . . .
H12 H 0.7732 0.2376 0.7548 0.023 Uiso 1 1 calc R . . . .
C13 C 0.6082(5) 0.2892(6) 0.6842(4) 0.0173(11) Uani 1 1 d . . . . .
H13 H 0.6245 0.3876 0.6671 0.021 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 Cl1 2.2960(14) . ?
Au1 Cl2 2.3559(13) . ?
Au1 Cl3 2.2859(14) . ?
Au1 C1 1.993(5) . ?
S1 C11 1.696(6) . ?
S1 C12 1.704(6) . ?
O006 H006 0.8400 . ?
O006 C2 1.435(8) . ?
N1 C4 1.355(7) . ?
N1 C8 1.345(7) . ?
N1 C9 1.473(7) . ?
C1 C2 1.523(8) . ?
C1 C9 1.329(7) . ?
C2 C3 1.512(8) . ?
C2 C4 1.522(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.375(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.453(8) . ?
C10 C11 1.379(7) . ?
C10 C13 1.460(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.362(8) . ?
C13 H13 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
Cl1 Au1 Cl2 91.50(5) . . ?
Cl3 Au1 Cl1 176.18(5) . . ?
Cl3 Au1 Cl2 91.12(5) . . ?
C1 Au1 Cl1 90.47(17) . . ?
C1 Au1 Cl2 176.55(16) . . ?
C1 Au1 Cl3 86.77(17) . . ?
C11 S1 C12 93.2(3) . . ?
C2 O006 H006 109.5 . . ?
C4 N1 C9 110.0(4) . . ?
C8 N1 C4 122.7(5) . . ?
C8 N1 C9 127.3(5) . . ?
C2 C1 Au1 124.2(4) . . ?
C9 C1 Au1 123.4(4) . . ?
C9 C1 C2 112.2(5) . . ?
O006 C2 C1 113.5(5) . . ?
O006 C2 C3 106.5(5) . . ?
O006 C2 C4 113.2(5) . . ?
C3 C2 C1 113.6(5) . . ?
C3 C2 C4 109.7(5) . . ?
C4 C2 C1 100.4(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C2 109.5(5) . . ?
N1 C4 C5 120.3(5) . . ?
C5 C4 C2 130.1(6) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(6) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(6) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(6) . . ?
C8 C7 H7 119.7 . . ?
N1 C8 C7 118.1(6) . . ?
N1 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C1 C9 N1 107.6(5) . . ?
C1 C9 C10 130.6(5) . . ?
C10 C9 N1 121.7(5) . . ?
C9 C10 C13 121.7(5) . . ?
C11 C10 C9 127.3(5) . . ?
C11 C10 C13 110.6(5) . . ?
S1 C11 H11 123.9 . . ?
C10 C11 S1 112.2(4) . . ?
C10 C11 H11 123.9 . . ?
S1 C12 H12 124.3 . . ?
C13 C12 S1 111.4(4) . . ?
C13 C12 H12 124.3 . . ?
C10 C13 H13 123.7 . . ?
C12 C13 C10 112.7(5) . . ?
C12 C13 H13 123.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
