# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_e:\single~1\150
_database_code_depnum_ccdc_archive 'CCDC 1044349'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             15-01-19
_chemical_formula_sum            'C18 H21 Au Cl3 N5 O2 S2'
_chemical_formula_weight         706.830
_refine_ls_R_factor_all          0.198
_cell_length_a                   7.981(4)
_cell_length_b                   11.981(6)
_cell_length_c                   15.652(8)
_cell_angle_alpha                106.507(6)
_cell_angle_beta                 104.098(6)
_cell_angle_gamma                97.096(6)
_cell_volume                     1361.5(12)
_cell_formula_units_Z            2
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Au ? 1.200
Cl ? 1.200
S ? 1.200
O ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Au1 Au 0.8316(1) 0.5049(1) 0.3739(0) 1.000 2 i ? d Uani 0.0496(3)
Cl1 Cl 1.1013(6) 0.4694(5) 0.3544(4) 1.000 2 i ? d Uani 0.0776(16)
S1 S 0.7779(5) 0.3254(4) 0.4039(3) 1.000 2 i ? d Uani 0.0540(12)
O1 O 0.399(3) 0.830(2) 0.0239(19) 1.000 2 i ? d Uiso 0.195(10)
N1 N 0.9348(17) 0.1645(12) 0.304(1) 1.000 2 i ? d Uani 0.054(4)
C1 C 1.259(2) 0.1839(19) 0.3559(14) 1.000 2 i ? d Uani 0.077(6)
H1A H 1.2613 0.1074 0.3155 1.000 2 i ? calc Uiso 0.11500
H1B H 1.3579 0.2079 0.4108 1.000 2 i ? calc Uiso 0.11500
H1C H 1.2639 0.2412 0.3239 1.000 2 i ? calc Uiso 0.11500
Cl2 Cl 0.8801(6) 0.6844(5) 0.3466(4) 1.000 2 i ? d Uani 0.0833(17)
S2 S 0.5634(5) 0.5401(4) 0.3986(3) 1.000 2 i ? d Uani 0.0493(11)
O2 O 0.186(8) 0.390(5) -0.068(5) 1.000 2 i ? d Uiso 0.46(3)
N2 N 0.6890(17) 0.1814(13) 0.2189(11) 1.000 2 i ? d Uani 0.060(4)
C2 C 1.085(2) 0.1762(16) 0.3838(12) 1.000 2 i ? d Uani 0.057(5)
H2 H 1.0946 0.2510 0.4327 1.000 2 i ? calc Uiso 0.06800
Cl3 Cl 0.1115(9) 0.8594(6) 0.1186(5) 1.000 2 i ? d Uiso 0.105(2)
C3 C 1.055(3) 0.0765(19) 0.4223(16) 1.000 2 i ? d Uani 0.089(7)
H3A H 0.9542 0.0817 0.4457 1.000 2 i ? calc Uiso 0.13300
H3B H 1.1570 0.0826 0.4720 1.000 2 i ? calc Uiso 0.13300
H3C H 1.0328 0.0016 0.3739 1.000 2 i ? calc Uiso 0.13300
N4 N 0.3754(16) 0.4870(12) 0.2129(11) 1.000 2 i ? d Uani 0.054(4)
C4 C 0.902(2) 0.0805(17) 0.2163(13) 1.000 2 i ? d Uani 0.064(5)
H4 H 0.9728 0.0284 0.1970 1.000 2 i ? calc Uiso 0.07700
N5 N 0.4245(17) 0.6725(13) 0.2931(11) 1.000 2 i ? d Uani 0.057(4)
C5 C 0.744(3) 0.0910(17) 0.1647(14) 1.000 2 i ? d Uani 0.076(6)
H5 H 0.6837 0.0446 0.1034 1.000 2 i ? calc Uiso 0.09100
C6 C 0.806(2) 0.2260(15) 0.3070(12) 1.000 2 i ? d Uani 0.050(4)
C7 C 0.5299(10) 0.2086(8) 0.1880(7) 1.000 2 i ? d Uani 0.058(5)
C8 C 0.3771(12) 0.1242(7) 0.1340(7) 1.000 2 i ? d Uani 0.065(5)
H8 H 0.3802 0.0437 0.1168 1.000 2 i ? calc Uiso 0.07800
C9 C 0.2196(11) 0.1601(7) 0.1056(7) 1.000 2 i ? d Uani 0.081(7)
H9 H 0.1174 0.1036 0.0695 1.000 2 i ? calc Uiso 0.09800
C10 C 0.2150(8) 0.2804(7) 0.1313(7) 1.000 2 i ? d Uani 0.065(6)
H10 H 0.1097 0.3044 0.1123 1.000 2 i ? calc Uiso 0.07800
C11 C 0.3678(8) 0.3648(6) 0.1853(4) 1.000 2 i ? d Uani 0.054(5)
N3 N 0.5253(8) 0.3289(7) 0.2137(6) 1.000 2 i ? d Uani 0.054(4)
C12 C 0.2930(12) 0.5405(8) 0.1551(8) 1.000 2 i ? d Uani 0.063(5)
H12 H 0.2329 0.5050 0.0921 1.000 2 i ? calc Uiso 0.07500
C13 C 0.3148(16) 0.6583(7) 0.2073(10) 1.000 2 i ? d Uani 0.075(6)
H13 H 0.2647 0.7163 0.1879 1.000 2 i ? calc Uiso 0.09100
C14 C 0.4608(19) 0.5671(16) 0.3017(14) 1.000 2 i ? d Uani 0.055(5)
C15 C 0.491(2) 0.7859(15) 0.3703(13) 1.000 2 i ? d Uani 0.053(5)
H15 H 0.5878 0.7778 0.4191 1.000 2 i ? calc Uiso 0.06300
C16 C 0.344(3) 0.8238(18) 0.4105(17) 1.000 2 i ? d Uani 0.088(7)
H16A H 0.2419 0.8185 0.3607 1.000 2 i ? calc Uiso 0.13200
H16B H 0.3826 0.9044 0.4520 1.000 2 i ? calc Uiso 0.13200
H16C H 0.3136 0.7725 0.4441 1.000 2 i ? calc Uiso 0.13200
C17 C 0.557(3) 0.8802(19) 0.3329(16) 1.000 2 i ? d Uani 0.093(7)
H17A H 0.6530 0.8594 0.3092 1.000 2 i ? calc Uiso 0.14000
H17B H 0.5965 0.9555 0.3820 1.000 2 i ? calc Uiso 0.14000
H17C H 0.4627 0.8856 0.2836 1.000 2 i ? calc Uiso 0.14000
C18 C 0.588(3) 0.7734(14) 0.0701(18) 1.000 2 i ? d Uiso 0.44(5)



loop_
_geom_bond_atom_site_symbol_1
_geom_bond_atom_site_symbol_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 Cl2 . . 2.315(5) no
Au1 Cl1 . . 2.320(4) no
Au1 S2 . . 2.332(4) no
Au1 S1 . . 2.340(5) no
S1 C6 . . 1.726(17) no
O1 C18 . . 1.80(3) no
N1 C6 . . 1.335(19) no
N1 C4 . . 1.39(2) no
N1 C2 . . 1.47(2) no
C1 C2 . . 1.55(2) no
C1 H1A . . 0.9600 no
C1 H1B . . 0.9600 no
C1 H1C . . 0.9600 no
S2 C14 . . 1.68(2) no
N2 C7 . . 1.358(14) no
N2 C5 . . 1.36(2) no
N2 C6 . . 1.38(2) no
C2 C3 . . 1.50(2) no
C2 H2 . . 0.9800 no
C3 H3A . . 0.9600 no
C3 H3B . . 0.9600 no
C3 H3C . . 0.9600 no
N4 C12 . . 1.343(16) no
N4 C14 . . 1.39(2) no
N4 C11 . . 1.393(15) no
C4 C5 . . 1.36(3) no
C4 H4 . . 0.9300 no
N5 C13 . . 1.364(18) no
N5 C14 . . 1.36(2) no
N5 C15 . . 1.47(2) no
C5 H5 . . 0.9300 no
C7 C8 . . 1.3900 no
C7 N3 . . 1.3900 no
C8 C9 . . 1.3900 no
C8 H8 . . 0.9300 no
C9 C10 . . 1.3900 no
C9 H9 . . 0.9300 no
C10 C11 . . 1.3900 no
C10 H10 . . 0.9300 no
C11 N3 . . 1.3900 no
C12 C13 . . 1.3799 no
C12 H12 . . 0.9300 no
C13 H13 . . 0.9300 no
C15 C17 . . 1.51(3) no
C15 C16 . . 1.52(2) no
C15 H15 . . 0.9800 no
C16 H16A . . 0.9600 no
C16 H16B . . 0.9600 no
C16 H16C . . 0.9600 no
C17 H17A . . 0.9600 no
C17 H17B . . 0.9600 no
C17 H17C . . 0.9600 no

loop_
_geom_angle_atom_site_symbol_1
_geom_angle_atom_site_symbol_2
_geom_angle_atom_site_symbol_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 Au1 Cl1 . . . 91.22(18) no
Cl2 Au1 S2 . . . 89.80(16) no
Cl1 Au1 S2 . . . 178.08(19) no
Cl2 Au1 S1 . . . 178.51(17) no
Cl1 Au1 S1 . . . 90.10(17) no
S2 Au1 S1 . . . 88.86(15) no
C6 S1 Au1 . . . 101.4(6) no
C6 N1 C4 . . . 111.4(14) no
C6 N1 C2 . . . 125.1(15) no
C4 N1 C2 . . . 123.3(14) no
C2 C1 H1A . . . 109.50 no
C2 C1 H1B . . . 109.50 no
H1A C1 H1B . . . 109.50 no
C2 C1 H1C . . . 109.50 no
H1A C1 H1C . . . 109.50 no
H1B C1 H1C . . . 109.50 no
C14 S2 Au1 . . . 102.8(5) no
C7 N2 C5 . . . 121.4(15) no
C7 N2 C6 . . . 128.2(13) no
C5 N2 C6 . . . 110.0(14) no
N1 C2 C3 . . . 110.4(15) no
N1 C2 C1 . . . 110.1(14) no
C3 C2 C1 . . . 112.8(16) no
N1 C2 H2 . . . 107.80 no
C3 C2 H2 . . . 107.80 no
C1 C2 H2 . . . 107.80 no
C2 C3 H3A . . . 109.50 no
C2 C3 H3B . . . 109.50 no
H3A C3 H3B . . . 109.50 no
C2 C3 H3C . . . 109.50 no
H3A C3 H3C . . . 109.50 no
H3B C3 H3C . . . 109.50 no
C12 N4 C14 . . . 112.0(13) no
C12 N4 C11 . . . 122.4(12) no
C14 N4 C11 . . . 125.6(14) no
C5 C4 N1 . . . 105.4(15) no
C5 C4 H4 . . . 127.30 no
N1 C4 H4 . . . 127.30 no
C13 N5 C14 . . . 112.1(13) no
C13 N5 C15 . . . 125.1(14) no
C14 N5 C15 . . . 122.7(16) no
N2 C5 C4 . . . 107.8(17) no
N2 C5 H5 . . . 126.10 no
C4 C5 H5 . . . 126.10 no
N1 C6 N2 . . . 105.2(14) no
N1 C6 S1 . . . 127.5(14) no
N2 C6 S1 . . . 126.8(12) no
N2 C7 C8 . . . 123.9(8) no
N2 C7 N3 . . . 116.1(8) no
C8 C7 N3 . . . 120.00 no
C7 C8 C9 . . . 120.00 no
C7 C8 H8 . . . 120.00 no
C9 C8 H8 . . . 120.00 no
C10 C9 C8 . . . 120.00 no
C10 C9 H9 . . . 120.00 no
C8 C9 H9 . . . 120.00 no
C9 C10 C11 . . . 120.00 no
C9 C10 H10 . . . 120.00 no
C11 C10 H10 . . . 120.00 no
C10 C11 N3 . . . 120.00 no
C10 C11 N4 . . . 123.7(6) no
N3 C11 N4 . . . 116.3(6) no
C11 N3 C7 . . . 120.00 no
N4 C12 C13 . . . 106.7(7) no
N4 C12 H12 . . . 126.60 no
C13 C12 H12 . . . 126.60 no
N5 C13 C12 . . . 106.2(7) no
N5 C13 H13 . . . 126.90 no
C12 C13 H13 . . . 126.90 no
N5 C14 N4 . . . 102.6(15) no
N5 C14 S2 . . . 128.0(15) no
N4 C14 S2 . . . 129.0(14) no
N5 C15 C17 . . . 108.5(16) no
N5 C15 C16 . . . 110.5(14) no
C17 C15 C16 . . . 108.0(15) no
N5 C15 H15 . . . 109.90 no
C17 C15 H15 . . . 109.90 no
C16 C15 H15 . . . 109.90 no
C15 C16 H16A . . . 109.50 no
C15 C16 H16B . . . 109.50 no
H16A C16 H16B . . . 109.50 no
C15 C16 H16C . . . 109.50 no
H16A C16 H16C . . . 109.50 no
H16B C16 H16C . . . 109.50 no
C15 C17 H17A . . . 109.50 no
C15 C17 H17B . . . 109.50 no
H17A C17 H17B . . . 109.50 no
C15 C17 H17C . . . 109.50 no
H17A C17 H17C . . . 109.50 no
H17B C17 H17C . . . 109.50 no
