# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_AudampL5-Cl
_database_code_depnum_ccdc_archive 'CCDC 1485865'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-01-25 downloaded from the CCDC.
;




# start Validation Reply Form
_vrf_PLAT930_AudampL5-Cl         
;
PROBLEM: Check Twin Law ( 2 0 -1)[ 1 0 0] Estimated BASF 0.19
RESPONSE: This is checked. The twin refinement performs a worse result
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"'(N-(N'',N''-diethylaminothiocarbonyl)-N'(N''', N'''-dipropylcarbothioamide)benzamidineto)(2-(dimethylamoniummethyl)phenyl-C1)gold(III) chloride'"
_chemical_name_common            '[Au(L1e)(Hdamp)]Cl.H2O'
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H42 Au N6 S2, Cl, H2 O'
_chemical_formula_sum            'C28 H44 Au Cl N6 O S2'
_chemical_formula_weight         777.23

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0077(4)
_cell_length_b                   12.3387(4)
_cell_length_c                   24.8904(10)
_cell_angle_alpha                102.496(2)
_cell_angle_beta                 101.707(2)
_cell_angle_gamma                93.801(2)
_cell_volume                     3210.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.40

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.827
_shelx_estimated_absorpt_T_min   0.127
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44733
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.717
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13131
_reflns_number_gt                11144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX 2'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+54.4996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13131
_refine_ls_number_parameters     722
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1A C 0.5773(6) 0.0298(6) 0.2363(3) 0.0150(14) Uani 1 1 d . . . . .
C2A C 0.6936(6) 0.1827(6) 0.3111(3) 0.0145(14) Uani 1 1 d . . . . .
C3A C 1.0012(7) 0.2856(6) 0.3263(3) 0.0195(15) Uani 1 1 d . . . . .
C4A C 0.9530(6) -0.0281(6) 0.1890(3) 0.0144(14) Uani 1 1 d . . . . .
C5A C 0.9835(7) -0.1264(6) 0.2050(3) 0.0198(15) Uani 1 1 d . . . . .
H5A H 0.9617 -0.1421 0.2369 0.024 Uiso 1 1 calc R U . . .
C6A C 1.0469(7) -0.2015(6) 0.1732(3) 0.0209(16) Uani 1 1 d . . . . .
H6A H 1.0667 -0.2670 0.1839 0.025 Uiso 1 1 calc R U . . .
C7A C 1.0797(7) -0.1779(6) 0.1260(3) 0.0205(15) Uani 1 1 d . . . . .
H7A H 1.1218 -0.2276 0.1049 0.025 Uiso 1 1 calc R U . . .
C8A C 1.0502(7) -0.0808(6) 0.1099(3) 0.0189(15) Uani 1 1 d . . . . .
H8A H 1.0718 -0.0662 0.0777 0.023 Uiso 1 1 calc R U . . .
C9A C 0.9879(7) -0.0037(6) 0.1416(3) 0.0174(14) Uani 1 1 d . . . . .
C10A C 0.9628(7) 0.1023(6) 0.1224(3) 0.0184(15) Uani 1 1 d . . . . .
H10A H 0.9412 0.1560 0.1527 0.022 Uiso 1 1 calc R U . . .
H11A H 1.0382 0.1342 0.1144 0.022 Uiso 1 1 calc R U . . .
C1B C 1.1744(7) -0.4443(6) 0.2362(3) 0.0191(15) Uani 1 1 d . . . . .
C2B C 1.1404(7) -0.2847(6) 0.3065(3) 0.0165(14) Uani 1 1 d . . . . .
C3B C 0.8530(7) -0.2187(6) 0.3322(3) 0.0206(15) Uani 1 1 d . . . . .
C4B C 0.7472(7) -0.5255(6) 0.1905(3) 0.0184(15) Uani 1 1 d . . . . .
C5B C 0.7257(7) -0.6283(6) 0.2042(3) 0.0215(16) Uani 1 1 d . . . . .
H5B H 0.7796 -0.6453 0.2344 0.026 Uiso 1 1 calc R U . . .
C6B C 0.6254(7) -0.7047(6) 0.1733(3) 0.0240(16) Uani 1 1 d . . . . .
H6B H 0.6119 -0.7726 0.1829 0.029 Uiso 1 1 calc R U . . .
C7B C 0.5431(7) -0.6800(6) 0.1273(4) 0.0259(17) Uani 1 1 d . . . . .
H7B H 0.4753 -0.7313 0.1064 0.031 Uiso 1 1 calc R U . . .
C8B C 0.5643(7) -0.5795(6) 0.1135(3) 0.0225(16) Uani 1 1 d . . . . .
H8B H 0.5094 -0.5626 0.0836 0.027 Uiso 1 1 calc R U . . .
C9B C 0.6681(7) -0.5013(6) 0.1441(3) 0.0175(14) Uani 1 1 d . . . . .
C10B C 0.6854(7) -0.3943(6) 0.1255(3) 0.0192(15) Uani 1 1 d . . . . .
H10B H 0.7485 -0.3424 0.1540 0.023 Uiso 1 1 calc R U . . .
H11B H 0.6077 -0.3608 0.1221 0.023 Uiso 1 1 calc R U . . .
C21A C 0.6754(6) 0.2546(6) 0.3654(3) 0.0166(14) Uani 1 1 d . . . . .
C22A C 0.6755(8) 0.3692(6) 0.3731(4) 0.0254(17) Uani 1 1 d . . . . .
H22A H 0.6860 0.4039 0.3444 0.031 Uiso 1 1 calc R U . . .
C23A C 0.6596(8) 0.4326(7) 0.4250(4) 0.033(2) Uani 1 1 d . . . . .
H23A H 0.6589 0.5096 0.4305 0.039 Uiso 1 1 calc R U . . .
C24A C 0.6450(8) 0.3820(7) 0.4671(4) 0.033(2) Uani 1 1 d . . . . .
H24A H 0.6354 0.4245 0.5014 0.039 Uiso 1 1 calc R U . . .
C25A C 0.6446(8) 0.2675(8) 0.4592(4) 0.0320(19) Uani 1 1 d . . . . .
H25A H 0.6357 0.2331 0.4881 0.038 Uiso 1 1 calc R U . . .
C26A C 0.6575(7) 0.2049(7) 0.4082(3) 0.0242(16) Uani 1 1 d . . . . .
H26A H 0.6541 0.1277 0.4025 0.029 Uiso 1 1 calc R U . . .
C41A C 1.0546(8) 0.4408(6) 0.4100(3) 0.0226(16) Uani 1 1 d . . . . .
H41A H 1.1277 0.4659 0.4406 0.027 Uiso 1 1 calc R U . . .
H41B H 0.9939 0.3995 0.4236 0.027 Uiso 1 1 calc R U . . .
C42A C 0.9994(9) 0.5424(9) 0.3940(4) 0.0431(17) Uani 1 1 d . . . . .
H42B H 0.9223 0.5183 0.3656 0.052 Uiso 1 1 calc R U . . .
H42A H 1.0573 0.5813 0.3779 0.052 Uiso 1 1 calc R U . . .
C43A C 0.9734(9) 0.6218(7) 0.4454(4) 0.034(2) Uani 1 1 d . . . . .
H43C H 0.9102 0.5856 0.4591 0.051 Uiso 1 1 calc R U . . .
H43B H 0.9450 0.6879 0.4350 0.051 Uiso 1 1 calc R U . . .
H43A H 1.0486 0.6419 0.4745 0.051 Uiso 1 1 calc R U . . .
C44A C 1.2194(9) 0.3835(8) 0.3551(4) 0.043(2) Uani 1 1 d D . . . .
H44A H 1.2546 0.4595 0.3742 0.052 Uiso 1 1 calc R U . . .
H44B H 1.2166 0.3750 0.3151 0.052 Uiso 1 1 calc R U . . .
C45A C 1.3084(9) 0.3000(9) 0.3782(4) 0.0431(17) Uani 1 1 d D U . . .
H45B H 1.2750 0.2240 0.3583 0.052 Uiso 1 1 calc R U . . .
H45A H 1.3901 0.3147 0.3705 0.052 Uiso 1 1 calc R U . . .
C46A C 1.3223(12) 0.3102(11) 0.4391(5) 0.071(4) Uani 1 1 d D . . . .
H46B H 1.3641 0.3826 0.4594 0.106 Uiso 1 1 calc R U . . .
H46C H 1.3705 0.2535 0.4503 0.106 Uiso 1 1 calc R U . . .
H46A H 1.2413 0.3010 0.4474 0.106 Uiso 1 1 calc R U . . .
C51A C 0.3536(7) 0.0453(6) 0.2261(3) 0.0184(15) Uani 1 1 d . . . . .
H51A H 0.3734 0.0725 0.2668 0.022 Uiso 1 1 calc R U . . .
H51B H 0.2804 -0.0094 0.2159 0.022 Uiso 1 1 calc R U . . .
C52A C 0.3240(8) 0.1421(7) 0.1989(4) 0.0278(18) Uani 1 1 d . . . . .
H52C H 0.3965 0.1962 0.2086 0.042 Uiso 1 1 calc R U . . .
H52B H 0.2566 0.1763 0.2123 0.042 Uiso 1 1 calc R U . . .
H52A H 0.3002 0.1150 0.1586 0.042 Uiso 1 1 calc R U . . .
C53A C 0.4263(7) -0.1050(6) 0.1594(3) 0.0197(15) Uani 1 1 d . . . . .
H53A H 0.4913 -0.1066 0.1382 0.024 Uiso 1 1 calc R U . . .
H53B H 0.3490 -0.0957 0.1349 0.024 Uiso 1 1 calc R U . . .
C54A C 0.4109(7) -0.2158(6) 0.1763(4) 0.0256(17) Uani 1 1 d . . . . .
H54A H 0.4894 -0.2286 0.1977 0.038 Uiso 1 1 calc R U . . .
H54B H 0.3842 -0.2753 0.1430 0.038 Uiso 1 1 calc R U . . .
H54C H 0.3496 -0.2132 0.1989 0.038 Uiso 1 1 calc R U . . .
C62A C 0.7370(7) 0.0446(7) 0.0817(3) 0.0243(17) Uani 1 1 d . . . . .
H62C H 0.7160 0.1009 0.1105 0.036 Uiso 1 1 calc R U . . .
H62B H 0.7431 -0.0237 0.0941 0.036 Uiso 1 1 calc R U . . .
H62D H 0.6732 0.0323 0.0477 0.036 Uiso 1 1 calc R U . . .
C61A C 0.8499(9) 0.1852(7) 0.0483(4) 0.0321(19) Uani 1 1 d . . . . .
H61C H 0.7831 0.1713 0.0153 0.048 Uiso 1 1 calc R U . . .
H61D H 0.9271 0.2051 0.0387 0.048 Uiso 1 1 calc R U . . .
H61E H 0.8336 0.2453 0.0767 0.048 Uiso 1 1 calc R U . . .
C21B C 1.2198(7) -0.1883(6) 0.3493(3) 0.0203(15) Uani 1 1 d . . . . .
C22B C 1.2192(7) -0.1653(7) 0.4068(4) 0.0277(18) Uani 1 1 d . . . . .
H22B H 1.1683 -0.2115 0.4201 0.033 Uiso 1 1 calc R U . . .
C23B C 1.2940(9) -0.0739(8) 0.4440(4) 0.035(2) Uani 1 1 d . . . . .
H23B H 1.2921 -0.0585 0.4821 0.041 Uiso 1 1 calc R U . . .
C24B C 1.3721(9) -0.0050(7) 0.4246(4) 0.036(2) Uani 1 1 d . . . . .
H24B H 1.4228 0.0559 0.4497 0.044 Uiso 1 1 calc R U . . .
C25B C 1.3738(9) -0.0275(7) 0.3683(4) 0.037(2) Uani 1 1 d . . . . .
H25B H 1.4256 0.0184 0.3552 0.044 Uiso 1 1 calc R U . . .
C26B C 1.2983(8) -0.1184(7) 0.3309(4) 0.0280(18) Uani 1 1 d . . . . .
H26B H 1.3004 -0.1328 0.2928 0.034 Uiso 1 1 calc R U . . .
C41B C 0.6762(8) -0.1581(7) 0.3723(4) 0.033(2) Uani 1 1 d . . . . .
H41H H 0.6235 -0.1878 0.3350 0.039 Uiso 1 1 calc R U . . .
H41I H 0.6505 -0.0864 0.3879 0.039 Uiso 1 1 calc R U . . .
C42B C 0.6589(12) -0.2407(9) 0.4113(5) 0.055(3) Uani 1 1 d . . . . .
H42J H 0.6885 -0.3108 0.3964 0.066 Uiso 1 1 calc R U . . .
H42K H 0.7102 -0.2093 0.4488 0.066 Uiso 1 1 calc R U . . .
C43B C 0.5312(11) -0.2628(10) 0.4157(6) 0.057(3) Uani 1 1 d . . . . .
H43L H 0.5052 -0.1959 0.4358 0.086 Uiso 1 1 calc R U . . .
H43M H 0.5254 -0.3205 0.4358 0.086 Uiso 1 1 calc R U . . .
H43N H 0.4782 -0.2866 0.3786 0.086 Uiso 1 1 calc R U . . .
C44B C 0.8926(8) -0.0599(6) 0.4123(3) 0.0253(17) Uani 1 1 d . . . . .
H44D H 0.9632 -0.0956 0.4276 0.030 Uiso 1 1 calc R U . . .
H44C H 0.8514 -0.0323 0.4427 0.030 Uiso 1 1 calc R U . . .
C45B C 0.9399(8) 0.0381(7) 0.3916(3) 0.0277(18) Uani 1 1 d . . . . .
H45C H 0.8694 0.0712 0.3742 0.033 Uiso 1 1 calc R U . . .
H45D H 0.9864 0.0115 0.3631 0.033 Uiso 1 1 calc R U . . .
C46B C 1.0236(11) 0.1266(8) 0.4394(4) 0.046(3) Uani 1 1 d . . . . .
H46E H 0.9796 0.1496 0.4688 0.069 Uiso 1 1 calc R U . . .
H46F H 1.0462 0.1899 0.4254 0.069 Uiso 1 1 calc R U . . .
H46G H 1.0977 0.0961 0.4543 0.069 Uiso 1 1 calc R U . . .
C51B C 1.3992(7) -0.4466(7) 0.2388(4) 0.0295(19) Uani 1 1 d . . . . .
H51F H 1.4048 -0.3673 0.2555 0.035 Uiso 1 1 calc R U . . .
H51G H 1.4438 -0.4562 0.2086 0.035 Uiso 1 1 calc R U . . .
C52B C 1.4595(9) -0.5056(7) 0.2833(4) 0.037(2) Uani 1 1 d . . . . .
H52H H 1.4219 -0.4887 0.3153 0.056 Uiso 1 1 calc R U . . .
H52I H 1.5473 -0.4804 0.2950 0.056 Uiso 1 1 calc R U . . .
H52J H 1.4475 -0.5848 0.2677 0.056 Uiso 1 1 calc R U . . .
C53B C 1.2448(8) -0.5916(6) 0.1685(4) 0.0286(18) Uani 1 1 d . . . . .
H53D H 1.1767 -0.6415 0.1722 0.034 Uiso 1 1 calc R U . . .
H53E H 1.3188 -0.6305 0.1712 0.034 Uiso 1 1 calc R U . . .
C54B C 1.2135(10) -0.5656(8) 0.1114(4) 0.040(2) Uani 1 1 d . . . . .
H54E H 1.1415 -0.5256 0.1086 0.060 Uiso 1 1 calc R U . . .
H54D H 1.1960 -0.6340 0.0827 0.060 Uiso 1 1 calc R U . . .
H54F H 1.2829 -0.5206 0.1063 0.060 Uiso 1 1 calc R U . . .
C61B C 0.7277(8) -0.3061(7) 0.0507(4) 0.0291(18) Uani 1 1 d . . . . .
H61F H 0.7934 -0.2531 0.0760 0.044 Uiso 1 1 calc R U . . .
H61G H 0.6492 -0.2766 0.0506 0.044 Uiso 1 1 calc R U . . .
H61H H 0.7428 -0.3201 0.0133 0.044 Uiso 1 1 calc R U . . .
C62B C 0.8453(8) -0.4597(7) 0.0723(3) 0.0267(17) Uani 1 1 d . . . . .
H62F H 0.8394 -0.5294 0.0834 0.040 Uiso 1 1 calc R U . . .
H62E H 0.9097 -0.4082 0.0994 0.040 Uiso 1 1 calc R U . . .
H62G H 0.8651 -0.4719 0.0358 0.040 Uiso 1 1 calc R U . . .
N1A N 0.5919(6) 0.1150(5) 0.2808(2) 0.0166(12) Uani 1 1 d . . . . .
N2A N 0.8040(5) 0.1938(5) 0.2979(3) 0.0159(12) Uani 1 1 d . . . . .
N3A N 0.8895(6) 0.2804(5) 0.3353(3) 0.0187(13) Uani 1 1 d . . . . .
N4A N 1.0902(6) 0.3658(5) 0.3628(3) 0.0223(14) Uani 1 1 d . . . . .
N5A N 0.4588(6) -0.0091(5) 0.2088(2) 0.0175(12) Uani 1 1 d . . . . .
N6A N 0.8588(6) 0.0825(5) 0.0706(3) 0.0195(13) Uani 1 1 d . . . . .
H61A H 0.8788 0.0233 0.0416 0.023 Uiso 1 1 calc R U . . .
N1B N 1.2078(6) -0.3523(5) 0.2768(3) 0.0185(13) Uani 1 1 d . . . . .
N2B N 1.0173(5) -0.2936(5) 0.3004(2) 0.0151(12) Uani 1 1 d . . . . .
N3B N 0.9727(6) -0.2115(5) 0.3378(3) 0.0191(13) Uani 1 1 d . . . . .
N4B N 0.8055(6) -0.1430(6) 0.3682(3) 0.0253(14) Uani 1 1 d . . . . .
N5B N 1.2675(6) -0.4915(5) 0.2156(3) 0.0217(13) Uani 1 1 d . . . . .
N6B N 0.7242(6) -0.4128(5) 0.0698(3) 0.0192(13) Uani 1 1 d . . . . .
H61B H 0.6603 -0.4669 0.0420 0.023 Uiso 1 1 calc R U . . .
O1S O 0.4371(6) 0.0701(5) 0.0654(3) 0.0310(13) Uani 1 1 d D . . . .
O2S O 0.4705(6) 0.8530(5) 0.0207(3) 0.0350(14) Uani 1 1 d D . . . .
S1A S 0.69294(17) -0.04641(15) 0.21172(8) 0.0196(4) Uani 1 1 d . . . . .
S2A S 1.05181(17) 0.19597(16) 0.27157(8) 0.0230(4) Uani 1 1 d . . . . .
S1B S 1.02646(18) -0.51862(16) 0.20517(9) 0.0237(4) Uani 1 1 d . . . . .
S2B S 0.74290(17) -0.31929(16) 0.28009(8) 0.0228(4) Uani 1 1 d . . . . .
Cl1 Cl 0.15830(19) 0.11879(16) 0.02889(8) 0.0263(4) Uani 1 1 d . . . . .
Cl2 Cl 0.3914(2) 0.61031(16) 0.03062(8) 0.0297(4) Uani 1 1 d . . . . .
Au1 Au 0.86950(2) 0.07995(2) 0.24067(2) 0.01369(8) Uani 1 1 d . . . . .
Au2 Au 0.88875(2) -0.41365(2) 0.24320(2) 0.01461(8) Uani 1 1 d . . . . .
H1A H 0.447(6) -0.0030(17) 0.057(3) 0.022 Uiso 1 1 d D U . . .
H1B H 0.357(2) 0.081(6) 0.055(3) 0.022 Uiso 1 1 d D U . . .
H2A H 0.431(7) 0.788(4) 0.022(4) 0.022 Uiso 1 1 d D U . . .
H2B H 0.506(7) 0.861(7) -0.008(2) 0.022 Uiso 1 1 d D U . . .


_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
C1A N1A 1.327(9) . ?
C1A N5A 1.346(9) . ?
C1A S1A 1.762(7) . ?
C2A N2A 1.327(9) . ?
C2A N1A 1.334(9) . ?
C2A C21A 1.506(10) . ?
C3A N3A 1.293(10) . ?
C3A N4A 1.373(9) . ?
C3A S2A 1.769(8) . ?
C4A C9A 1.398(10) . ?
C4A C5A 1.396(10) . ?
C4A Au1 2.044(7) . ?
C5A C6A 1.401(11) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.380(11) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.380(10) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.406(10) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.511(10) . ?
C10A N6A 1.503(9) . ?
C10A H10A 0.9700 . ?
C10A H11A 0.9700 . ?
C1B N1B 1.318(10) . ?
C1B N5B 1.348(9) . ?
C1B S1B 1.753(8) . ?
C2B N2B 1.327(9) . ?
C2B N1B 1.353(9) . ?
C2B C21B 1.501(10) . ?
C3B N3B 1.291(10) . ?
C3B N4B 1.358(10) . ?
C3B S2B 1.777(8) . ?
C4B C9B 1.399(10) . ?
C4B C5B 1.401(10) . ?
C4B Au2 2.038(7) . ?
C5B C6B 1.379(11) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.412(12) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.374(11) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.414(10) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.503(10) . ?
C10B N6B 1.507(10) . ?
C10B H10B 0.9700 . ?
C10B H11B 0.9700 . ?
C21A C26A 1.380(11) . ?
C21A C22A 1.386(10) . ?
C22A C23A 1.408(12) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.363(13) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.382(13) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.374(12) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C41A N4A 1.467(10) . ?
C41A C42A 1.523(13) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C42A C43A 1.524(13) . ?
C42A H42B 0.9700 . ?
C42A H42A 0.9700 . ?
C43A H43C 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43A 0.9600 . ?
C44A N4A 1.482(11) . ?
C44A C45A 1.586(12) . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C45A C46A 1.468(13) . ?
C45A H45B 0.9700 . ?
C45A H45A 0.9700 . ?
C46A H46B 0.9600 . ?
C46A H46C 0.9600 . ?
C46A H46A 0.9600 . ?
C51A N5A 1.469(9) . ?
C51A C52A 1.517(10) . ?
C51A H51A 0.9700 . ?
C51A H51B 0.9700 . ?
C52A H52C 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52A 0.9600 . ?
C53A N5A 1.476(9) . ?
C53A C54A 1.523(10) . ?
C53A H53A 0.9700 . ?
C53A H53B 0.9700 . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C62A N6A 1.489(10) . ?
C62A H62C 0.9600 . ?
C62A H62B 0.9600 . ?
C62A H62D 0.9600 . ?
C61A N6A 1.490(9) . ?
C61A H61C 0.9600 . ?
C61A H61D 0.9600 . ?
C61A H61E 0.9600 . ?
C21B C26B 1.390(11) . ?
C21B C22B 1.398(11) . ?
C22B C23B 1.387(12) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.395(13) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.371(14) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.388(12) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
C41B N4B 1.451(10) . ?
C41B C42B 1.578(14) . ?
C41B H41H 0.9700 . ?
C41B H41I 0.9700 . ?
C42B C43B 1.444(15) . ?
C42B H42J 0.9700 . ?
C42B H42K 0.9700 . ?
C43B H43L 0.9600 . ?
C43B H43M 0.9600 . ?
C43B H43N 0.9600 . ?
C44B N4B 1.460(10) . ?
C44B C45B 1.516(11) . ?
C44B H44D 0.9700 . ?
C44B H44C 0.9700 . ?
C45B C46B 1.523(12) . ?
C45B H45C 0.9700 . ?
C45B H45D 0.9700 . ?
C46B H46E 0.9600 . ?
C46B H46F 0.9600 . ?
C46B H46G 0.9600 . ?
C51B N5B 1.468(10) . ?
C51B C52B 1.520(12) . ?
C51B H51F 0.9700 . ?
C51B H51G 0.9700 . ?
C52B H52H 0.9600 . ?
C52B H52I 0.9600 . ?
C52B H52J 0.9600 . ?
C53B N5B 1.476(10) . ?
C53B C54B 1.502(13) . ?
C53B H53D 0.9700 . ?
C53B H53E 0.9700 . ?
C54B H54E 0.9600 . ?
C54B H54D 0.9600 . ?
C54B H54F 0.9600 . ?
C61B N6B 1.494(9) . ?
C61B H61F 0.9600 . ?
C61B H61G 0.9600 . ?
C61B H61H 0.9600 . ?
C62B N6B 1.483(10) . ?
C62B H62F 0.9600 . ?
C62B H62E 0.9600 . ?
C62B H62G 0.9600 . ?
N2A N3A 1.406(8) . ?
N2A Au1 2.051(6) . ?
N6A H61A 0.9800 . ?
N2B N3B 1.406(8) . ?
N2B Au2 2.053(6) . ?
N6B H61B 0.9800 . ?
O1S H1A 0.900(10) . ?
O1S H1B 0.900(10) . ?
O2S H2A 0.900(10) . ?
O2S H2B 0.900(10) . ?
S1A Au1 2.2959(18) . ?
S2A Au1 2.2769(18) . ?
S1B Au2 2.2768(19) . ?
S2B Au2 2.2715(19) . ?

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
N1A C1A N5A 116.3(6) . . ?
N1A C1A S1A 128.1(5) . . ?
N5A C1A S1A 115.5(5) . . ?
N2A C2A N1A 127.4(7) . . ?
N2A C2A C21A 118.7(6) . . ?
N1A C2A C21A 113.9(6) . . ?
N3A C3A N4A 118.0(7) . . ?
N3A C3A S2A 125.8(6) . . ?
N4A C3A S2A 116.2(5) . . ?
C9A C4A C5A 119.7(6) . . ?
C9A C4A Au1 122.8(5) . . ?
C5A C4A Au1 117.3(5) . . ?
C4A C5A C6A 120.4(7) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C7A C6A C5A 119.8(7) . . ?
C7A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
C8A C7A C6A 120.3(7) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C7A C8A C9A 120.9(7) . . ?
C7A C8A H8A 119.5 . . ?
C9A C8A H8A 119.5 . . ?
C4A C9A C8A 118.9(6) . . ?
C4A C9A C10A 123.3(6) . . ?
C8A C9A C10A 117.8(6) . . ?
N6A C10A C9A 112.3(6) . . ?
N6A C10A H10A 109.1 . . ?
C9A C10A H10A 109.1 . . ?
N6A C10A H11A 109.1 . . ?
C9A C10A H11A 109.1 . . ?
H10A C10A H11A 107.9 . . ?
N1B C1B N5B 116.1(7) . . ?
N1B C1B S1B 130.2(6) . . ?
N5B C1B S1B 113.6(6) . . ?
N2B C2B N1B 127.6(7) . . ?
N2B C2B C21B 119.5(6) . . ?
N1B C2B C21B 112.9(6) . . ?
N3B C3B N4B 118.3(7) . . ?
N3B C3B S2B 125.4(6) . . ?
N4B C3B S2B 116.3(6) . . ?
C9B C4B C5B 119.6(7) . . ?
C9B C4B Au2 123.0(5) . . ?
C5B C4B Au2 117.3(5) . . ?
C6B C5B C4B 120.7(7) . . ?
C6B C5B H5B 119.7 . . ?
C4B C5B H5B 119.7 . . ?
C5B C6B C7B 120.2(7) . . ?
C5B C6B H6B 119.9 . . ?
C7B C6B H6B 119.9 . . ?
C8B C7B C6B 119.3(7) . . ?
C8B C7B H7B 120.3 . . ?
C6B C7B H7B 120.3 . . ?
C7B C8B C9B 121.2(7) . . ?
C7B C8B H8B 119.4 . . ?
C9B C8B H8B 119.4 . . ?
C4B C9B C8B 119.0(7) . . ?
C4B C9B C10B 123.4(6) . . ?
C8B C9B C10B 117.6(6) . . ?
C9B C10B N6B 112.1(6) . . ?
C9B C10B H10B 109.2 . . ?
N6B C10B H10B 109.2 . . ?
C9B C10B H11B 109.2 . . ?
N6B C10B H11B 109.2 . . ?
H10B C10B H11B 107.9 . . ?
C26A C21A C22A 119.3(7) . . ?
C26A C21A C2A 119.2(7) . . ?
C22A C21A C2A 121.5(7) . . ?
C21A C22A C23A 119.1(8) . . ?
C21A C22A H22A 120.4 . . ?
C23A C22A H22A 120.4 . . ?
C24A C23A C22A 120.4(8) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C23A C24A C25A 120.2(8) . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A H24A 119.9 . . ?
C26A C25A C24A 119.6(8) . . ?
C26A C25A H25A 120.2 . . ?
C24A C25A H25A 120.2 . . ?
C25A C26A C21A 121.2(8) . . ?
C25A C26A H26A 119.4 . . ?
C21A C26A H26A 119.4 . . ?
N4A C41A C42A 113.0(7) . . ?
N4A C41A H41A 109.0 . . ?
C42A C41A H41A 109.0 . . ?
N4A C41A H41B 109.0 . . ?
C42A C41A H41B 109.0 . . ?
H41A C41A H41B 107.8 . . ?
C41A C42A C43A 110.9(7) . . ?
C41A C42A H42B 109.5 . . ?
C43A C42A H42B 109.5 . . ?
C41A C42A H42A 109.5 . . ?
C43A C42A H42A 109.5 . . ?
H42B C42A H42A 108.1 . . ?
C42A C43A H43C 109.5 . . ?
C42A C43A H43B 109.5 . . ?
H43C C43A H43B 109.5 . . ?
C42A C43A H43A 109.5 . . ?
H43C C43A H43A 109.5 . . ?
H43B C43A H43A 109.5 . . ?
N4A C44A C45A 113.7(7) . . ?
N4A C44A H44A 108.8 . . ?
C45A C44A H44A 108.8 . . ?
N4A C44A H44B 108.8 . . ?
C45A C44A H44B 108.8 . . ?
H44A C44A H44B 107.7 . . ?
C46A C45A C44A 112.7(9) . . ?
C46A C45A H45B 109.0 . . ?
C44A C45A H45B 109.0 . . ?
C46A C45A H45A 109.0 . . ?
C44A C45A H45A 109.0 . . ?
H45B C45A H45A 107.8 . . ?
C45A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C46A H46A 109.5 . . ?
H46B C46A H46A 109.5 . . ?
H46C C46A H46A 109.5 . . ?
N5A C51A C52A 112.4(6) . . ?
N5A C51A H51A 109.1 . . ?
C52A C51A H51A 109.1 . . ?
N5A C51A H51B 109.1 . . ?
C52A C51A H51B 109.1 . . ?
H51A C51A H51B 107.9 . . ?
C51A C52A H52C 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52C C52A H52B 109.5 . . ?
C51A C52A H52A 109.5 . . ?
H52C C52A H52A 109.5 . . ?
H52B C52A H52A 109.5 . . ?
N5A C53A C54A 112.1(6) . . ?
N5A C53A H53A 109.2 . . ?
C54A C53A H53A 109.2 . . ?
N5A C53A H53B 109.2 . . ?
C54A C53A H53B 109.2 . . ?
H53A C53A H53B 107.9 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
N6A C62A H62C 109.5 . . ?
N6A C62A H62B 109.5 . . ?
H62C C62A H62B 109.5 . . ?
N6A C62A H62D 109.5 . . ?
H62C C62A H62D 109.5 . . ?
H62B C62A H62D 109.5 . . ?
N6A C61A H61C 109.5 . . ?
N6A C61A H61D 109.5 . . ?
H61C C61A H61D 109.5 . . ?
N6A C61A H61E 109.5 . . ?
H61C C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
C26B C21B C22B 118.4(7) . . ?
C26B C21B C2B 118.3(7) . . ?
C22B C21B C2B 123.4(7) . . ?
C23B C22B C21B 120.4(8) . . ?
C23B C22B H22B 119.8 . . ?
C21B C22B H22B 119.8 . . ?
C22B C23B C24B 120.2(8) . . ?
C22B C23B H23B 119.9 . . ?
C24B C23B H23B 119.9 . . ?
C25B C24B C23B 119.7(8) . . ?
C25B C24B H24B 120.2 . . ?
C23B C24B H24B 120.2 . . ?
C24B C25B C26B 120.3(8) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C25B C26B C21B 121.1(8) . . ?
C25B C26B H26B 119.5 . . ?
C21B C26B H26B 119.5 . . ?
N4B C41B C42B 110.7(8) . . ?
N4B C41B H41H 109.5 . . ?
C42B C41B H41H 109.5 . . ?
N4B C41B H41I 109.5 . . ?
C42B C41B H41I 109.5 . . ?
H41H C41B H41I 108.1 . . ?
C43B C42B C41B 113.7(10) . . ?
C43B C42B H42J 108.8 . . ?
C41B C42B H42J 108.8 . . ?
C43B C42B H42K 108.8 . . ?
C41B C42B H42K 108.8 . . ?
H42J C42B H42K 107.7 . . ?
C42B C43B H43L 109.5 . . ?
C42B C43B H43M 109.5 . . ?
H43L C43B H43M 109.5 . . ?
C42B C43B H43N 109.5 . . ?
H43L C43B H43N 109.5 . . ?
H43M C43B H43N 109.5 . . ?
N4B C44B C45B 113.1(7) . . ?
N4B C44B H44D 108.9 . . ?
C45B C44B H44D 108.9 . . ?
N4B C44B H44C 108.9 . . ?
C45B C44B H44C 108.9 . . ?
H44D C44B H44C 107.8 . . ?
C44B C45B C46B 111.7(7) . . ?
C44B C45B H45C 109.3 . . ?
C46B C45B H45C 109.3 . . ?
C44B C45B H45D 109.3 . . ?
C46B C45B H45D 109.3 . . ?
H45C C45B H45D 107.9 . . ?
C45B C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C46B H46G 109.5 . . ?
H46E C46B H46G 109.5 . . ?
H46F C46B H46G 109.5 . . ?
N5B C51B C52B 111.0(7) . . ?
N5B C51B H51F 109.4 . . ?
C52B C51B H51F 109.4 . . ?
N5B C51B H51G 109.4 . . ?
C52B C51B H51G 109.4 . . ?
H51F C51B H51G 108.0 . . ?
C51B C52B H52H 109.5 . . ?
C51B C52B H52I 109.5 . . ?
H52H C52B H52I 109.5 . . ?
C51B C52B H52J 109.5 . . ?
H52H C52B H52J 109.5 . . ?
H52I C52B H52J 109.5 . . ?
N5B C53B C54B 113.4(7) . . ?
N5B C53B H53D 108.9 . . ?
C54B C53B H53D 108.9 . . ?
N5B C53B H53E 108.9 . . ?
C54B C53B H53E 108.9 . . ?
H53D C53B H53E 107.7 . . ?
C53B C54B H54E 109.5 . . ?
C53B C54B H54D 109.5 . . ?
H54E C54B H54D 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
N6B C61B H61F 109.5 . . ?
N6B C61B H61G 109.5 . . ?
H61F C61B H61G 109.5 . . ?
N6B C61B H61H 109.5 . . ?
H61F C61B H61H 109.5 . . ?
H61G C61B H61H 109.5 . . ?
N6B C62B H62F 109.5 . . ?
N6B C62B H62E 109.5 . . ?
H62F C62B H62E 109.5 . . ?
N6B C62B H62G 109.5 . . ?
H62F C62B H62G 109.5 . . ?
H62E C62B H62G 109.5 . . ?
C1A N1A C2A 130.9(6) . . ?
C2A N2A N3A 114.4(6) . . ?
C2A N2A Au1 126.0(5) . . ?
N3A N2A Au1 118.2(4) . . ?
C3A N3A N2A 115.3(6) . . ?
C3A N4A C41A 118.8(6) . . ?
C3A N4A C44A 122.8(7) . . ?
C41A N4A C44A 118.4(6) . . ?
C1A N5A C51A 120.8(6) . . ?
C1A N5A C53A 123.1(6) . . ?
C51A N5A C53A 116.1(6) . . ?
C62A N6A C61A 110.6(6) . . ?
C62A N6A C10A 111.9(6) . . ?
C61A N6A C10A 110.4(6) . . ?
C62A N6A H61A 108.0 . . ?
C61A N6A H61A 108.0 . . ?
C10A N6A H61A 108.0 . . ?
C1B N1B C2B 131.8(7) . . ?
C2B N2B N3B 115.2(6) . . ?
C2B N2B Au2 126.9(5) . . ?
N3B N2B Au2 117.9(4) . . ?
C3B N3B N2B 116.0(6) . . ?
C3B N4B C41B 121.5(7) . . ?
C3B N4B C44B 118.3(7) . . ?
C41B N4B C44B 118.6(7) . . ?
C1B N5B C51B 122.1(7) . . ?
C1B N5B C53B 122.6(7) . . ?
C51B N5B C53B 115.3(6) . . ?
C62B N6B C61B 111.3(6) . . ?
C62B N6B C10B 112.4(6) . . ?
C61B N6B C10B 109.7(6) . . ?
C62B N6B H61B 107.8 . . ?
C61B N6B H61B 107.8 . . ?
C10B N6B H61B 107.8 . . ?
H1A O1S H1B 112(4) . . ?
H2A O2S H2B 123(8) . . ?
C1A S1A Au1 103.8(2) . . ?
C3A S2A Au1 94.9(3) . . ?
C1B S1B Au2 105.6(3) . . ?
C3B S2B Au2 95.0(3) . . ?
C4A Au1 N2A 174.0(2) . . ?
C4A Au1 S2A 89.5(2) . . ?
N2A Au1 S2A 85.12(17) . . ?
C4A Au1 S1A 88.44(19) . . ?
N2A Au1 S1A 96.73(17) . . ?
S2A Au1 S1A 176.05(7) . . ?
C4B Au2 N2B 174.0(3) . . ?
C4B Au2 S2B 88.4(2) . . ?
N2B Au2 S2B 85.64(17) . . ?
C4B Au2 S1B 88.4(2) . . ?
N2B Au2 S1B 97.52(17) . . ?
S2B Au2 S1B 176.29(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
C9A C4A C5A C6A -1.1(11) . . . . ?
Au1 C4A C5A C6A -176.6(6) . . . . ?
C4A C5A C6A C7A 0.2(11) . . . . ?
C5A C6A C7A C8A -0.1(11) . . . . ?
C6A C7A C8A C9A 0.8(11) . . . . ?
C5A C4A C9A C8A 1.8(10) . . . . ?
Au1 C4A C9A C8A 177.0(5) . . . . ?
C5A C4A C9A C10A -177.8(7) . . . . ?
Au1 C4A C9A C10A -2.6(10) . . . . ?
C7A C8A C9A C4A -1.6(11) . . . . ?
C7A C8A C9A C10A 178.0(7) . . . . ?
C4A C9A C10A N6A -106.0(8) . . . . ?
C8A C9A C10A N6A 74.4(8) . . . . ?
C9B C4B C5B C6B -1.8(11) . . . . ?
Au2 C4B C5B C6B 174.6(6) . . . . ?
C4B C5B C6B C7B 0.2(12) . . . . ?
C5B C6B C7B C8B 0.1(12) . . . . ?
C6B C7B C8B C9B 1.0(12) . . . . ?
C5B C4B C9B C8B 2.9(11) . . . . ?
Au2 C4B C9B C8B -173.3(5) . . . . ?
C5B C4B C9B C10B -178.7(7) . . . . ?
Au2 C4B C9B C10B 5.1(10) . . . . ?
C7B C8B C9B C4B -2.6(11) . . . . ?
C7B C8B C9B C10B 178.9(7) . . . . ?
C4B C9B C10B N6B 111.2(8) . . . . ?
C8B C9B C10B N6B -70.4(8) . . . . ?
N2A C2A C21A C26A -112.8(8) . . . . ?
N1A C2A C21A C26A 68.4(9) . . . . ?
N2A C2A C21A C22A 67.6(9) . . . . ?
N1A C2A C21A C22A -111.3(8) . . . . ?
C26A C21A C22A C23A 1.1(11) . . . . ?
C2A C21A C22A C23A -179.2(7) . . . . ?
C21A C22A C23A C24A 0.4(13) . . . . ?
C22A C23A C24A C25A -0.6(13) . . . . ?
C23A C24A C25A C26A -0.7(13) . . . . ?
C24A C25A C26A C21A 2.4(13) . . . . ?
C22A C21A C26A C25A -2.5(12) . . . . ?
C2A C21A C26A C25A 177.8(7) . . . . ?
N4A C41A C42A C43A -175.7(7) . . . . ?
N4A C44A C45A C46A -60.8(12) . . . . ?
N2B C2B C21B C26B -122.7(8) . . . . ?
N1B C2B C21B C26B 55.4(9) . . . . ?
N2B C2B C21B C22B 57.5(10) . . . . ?
N1B C2B C21B C22B -124.4(8) . . . . ?
C26B C21B C22B C23B 0.9(12) . . . . ?
C2B C21B C22B C23B -179.3(7) . . . . ?
C21B C22B C23B C24B -1.0(13) . . . . ?
C22B C23B C24B C25B 0.6(14) . . . . ?
C23B C24B C25B C26B -0.1(14) . . . . ?
C24B C25B C26B C21B 0.1(14) . . . . ?
C22B C21B C26B C25B -0.5(12) . . . . ?
C2B C21B C26B C25B 179.7(7) . . . . ?
N4B C41B C42B C43B -177.9(9) . . . . ?
N4B C44B C45B C46B 176.2(7) . . . . ?
N5A C1A N1A C2A -168.1(7) . . . . ?
S1A C1A N1A C2A 17.5(11) . . . . ?
N2A C2A N1A C1A 12.9(12) . . . . ?
C21A C2A N1A C1A -168.4(7) . . . . ?
N1A C2A N2A N3A 173.5(6) . . . . ?
C21A C2A N2A N3A -5.1(9) . . . . ?
N1A C2A N2A Au1 -20.1(10) . . . . ?
C21A C2A N2A Au1 161.3(5) . . . . ?
N4A C3A N3A N2A -177.5(6) . . . . ?
S2A C3A N3A N2A 1.1(10) . . . . ?
C2A N2A N3A C3A 173.6(6) . . . . ?
Au1 N2A N3A C3A 6.0(8) . . . . ?
N3A C3A N4A C41A 0.3(10) . . . . ?
S2A C3A N4A C41A -178.4(5) . . . . ?
N3A C3A N4A C44A -176.7(7) . . . . ?
S2A C3A N4A C44A 4.5(10) . . . . ?
C42A C41A N4A C3A -85.9(9) . . . . ?
C42A C41A N4A C44A 91.3(9) . . . . ?
C45A C44A N4A C3A -82.4(10) . . . . ?
C45A C44A N4A C41A 100.6(9) . . . . ?
N1A C1A N5A C51A 3.2(9) . . . . ?
S1A C1A N5A C51A 178.4(5) . . . . ?
N1A C1A N5A C53A -178.4(6) . . . . ?
S1A C1A N5A C53A -3.2(9) . . . . ?
C52A C51A N5A C1A 86.2(8) . . . . ?
C52A C51A N5A C53A -92.3(8) . . . . ?
C54A C53A N5A C1A 88.9(8) . . . . ?
C54A C53A N5A C51A -92.6(7) . . . . ?
C9A C10A N6A C62A 64.8(8) . . . . ?
C9A C10A N6A C61A -171.6(6) . . . . ?
N5B C1B N1B C2B -179.9(7) . . . . ?
S1B C1B N1B C2B -1.6(12) . . . . ?
N2B C2B N1B C1B -2.4(12) . . . . ?
C21B C2B N1B C1B 179.8(7) . . . . ?
N1B C2B N2B N3B 179.4(6) . . . . ?
C21B C2B N2B N3B -2.8(9) . . . . ?
N1B C2B N2B Au2 -0.1(10) . . . . ?
C21B C2B N2B Au2 177.6(5) . . . . ?
N4B C3B N3B N2B 178.4(6) . . . . ?
S2B C3B N3B N2B -2.5(9) . . . . ?
C2B N2B N3B C3B 179.7(6) . . . . ?
Au2 N2B N3B C3B -0.7(8) . . . . ?
N3B C3B N4B C41B -167.4(7) . . . . ?
S2B C3B N4B C41B 13.4(10) . . . . ?
N3B C3B N4B C44B -1.9(10) . . . . ?
S2B C3B N4B C44B 178.9(5) . . . . ?
C42B C41B N4B C3B 81.1(10) . . . . ?
C42B C41B N4B C44B -84.3(9) . . . . ?
C45B C44B N4B C3B 81.0(9) . . . . ?
C45B C44B N4B C41B -113.1(8) . . . . ?
N1B C1B N5B C51B 3.0(10) . . . . ?
S1B C1B N5B C51B -175.6(6) . . . . ?
N1B C1B N5B C53B -177.2(7) . . . . ?
S1B C1B N5B C53B 4.2(9) . . . . ?
C52B C51B N5B C1B 94.3(9) . . . . ?
C52B C51B N5B C53B -85.6(9) . . . . ?
C54B C53B N5B C1B 84.0(9) . . . . ?
C54B C53B N5B C51B -96.2(9) . . . . ?
C9B C10B N6B C62B -61.2(8) . . . . ?
C9B C10B N6B C61B 174.4(6) . . . . ?
N1A C1A S1A Au1 -28.4(7) . . . . ?
N5A C1A S1A Au1 157.0(5) . . . . ?
N3A C3A S2A Au1 -6.2(7) . . . . ?
N4A C3A S2A Au1 172.4(5) . . . . ?
N1B C1B S1B Au2 5.7(8) . . . . ?
N5B C1B S1B Au2 -176.0(5) . . . . ?
N3B C3B S2B Au2 3.8(7) . . . . ?
N4B C3B S2B Au2 -177.1(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6A H61A Cl1 0.98 2.14 3.069(6) 156.7 2_655
N6B H61B Cl2 0.98 2.19 3.077(6) 150.3 2_655
O1S H1A O2S 0.900(10) 1.87(3) 2.748(8) 164(8) 1_545
O1S H1B Cl1 0.900(10) 2.256(12) 3.155(6) 177(7) .
O2S H2A Cl2 0.900(10) 2.27(3) 3.139(6) 163(7) .
O2S H2B O1S 0.900(10) 1.99(3) 2.857(9) 160(8) 2_665

_refine_diff_density_max         4.845
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.205

####################################################################### 
# 
# 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_AudampL4-neutral
_database_code_depnum_ccdc_archive 'CCDC 1485867'
_audit_update_record             
;
2016-11-13 deposited with the CCDC.
2017-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
'(N-(N'',N''-diethylaminothiocarbonyl)-N'(N''', N'''-dimethylcarbothioamide)
benzamidineto)(2-(dimethylaminomethyl)phenyl-C1)gold(III)'
;
_chemical_name_common            '[Au(L4)(damp)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H33 Au N6 S2'
_chemical_formula_sum            'C24 H33 Au N6 S2'
_chemical_formula_weight         666.65

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'
N N 0.0061 0.0033 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9017(5)
_cell_length_b                   12.1838(6)
_cell_length_c                   21.6260(10)
_cell_angle_alpha                101.759(2)
_cell_angle_beta                 99.313(2)
_cell_angle_gamma                95.263(2)
_cell_volume                     2751.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.02

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    5.520
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5267
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31626
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.909
_diffrn_reflns_theta_max         25.057
_diffrn_reflns_theta_full        25.057
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9690
_reflns_number_gt                7515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+13.1198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9690
_refine_ls_number_parameters     573
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.67659(3) 1.01518(3) 0.25163(2) 0.05200(12) Uani 1 1 d . . . . .
Au2 Au 1.26299(3) 0.48822(3) 0.74037(2) 0.05949(13) Uani 1 1 d . . . . .
S1A S 0.5320(2) 0.9194(2) 0.29344(13) 0.0706(7) Uani 1 1 d . . . . .
N3A N 0.5997(7) 1.1411(7) 0.1495(4) 0.0655(12) Uani 1 1 d . . . . .
S2A S 0.8261(2) 1.1060(2) 0.21059(12) 0.0691(7) Uani 1 1 d . . . . .
S1B S 1.0861(2) 0.5404(3) 0.68825(14) 0.0761(7) Uani 1 1 d . . . . .
C1A C 0.3900(8) 0.9656(8) 0.2645(4) 0.057(2) Uani 1 1 d . . . . .
N1A N 0.3599(6) 1.0032(7) 0.2131(3) 0.0578(18) Uani 1 1 d . . . . .
N5A N 0.2978(7) 0.9523(7) 0.2982(3) 0.063(2) Uani 1 1 d . . . . .
C4A C 0.8106(7) 0.9614(7) 0.3132(4) 0.0489(19) Uani 1 1 d . . . . .
C9A C 0.8750(8) 1.0362(8) 0.3694(4) 0.054(2) Uani 1 1 d . . . . .
S2B S 1.4422(2) 0.4348(3) 0.78769(15) 0.0845(9) Uani 1 1 d . . . . .
N3B N 1.2608(7) 0.3684(8) 0.8511(4) 0.082(3) Uani 1 1 d D . . . .
N1B N 0.9831(7) 0.4559(7) 0.7797(4) 0.067(2) Uani 1 1 d . . . . .
N5B N 0.8607(7) 0.5397(8) 0.7153(4) 0.073(2) Uani 1 1 d . . . . .
C4B C 1.3612(8) 0.5530(8) 0.6804(4) 0.056(2) Uani 1 1 d . . . . .
N6B N 1.3360(8) 0.3059(7) 0.5415(4) 0.070(2) Uani 1 1 d . . . . .
C2A C 0.4300(10) 1.0452(10) 0.1748(5) 0.077(2) Uani 1 1 d D . . . .
C21A C 0.3501(6) 1.0542(7) 0.1123(3) 0.095(3) Uani 1 1 d G . . . .
C22A C 0.2396(7) 1.1023(8) 0.1144(3) 0.095(3) Uani 1 1 d G . . . .
H22A H 0.2170 1.1300 0.1537 0.114 Uiso 1 1 calc R U . . .
C23A C 0.1628(7) 1.1089(9) 0.0577(4) 0.129(4) Uani 1 1 d G . . . .
H23A H 0.0888 1.1410 0.0591 0.155 Uiso 1 1 calc R U . . .
C24A C 0.1964(8) 1.0674(10) -0.0012(3) 0.134(6) Uani 1 1 d G . . . .
H24A H 0.1450 1.0718 -0.0391 0.161 Uiso 1 1 calc R U . . .
C25A C 0.3069(8) 1.0193(8) -0.0033(3) 0.129(4) Uani 1 1 d G . . . .
H25A H 0.3294 0.9916 -0.0427 0.155 Uiso 1 1 calc R U . . .
C26A C 0.3837(6) 1.0128(7) 0.0534(3) 0.085(3) Uani 1 1 d G . . . .
H26A H 0.4577 0.9806 0.0520 0.102 Uiso 1 1 calc R U . . .
N2A N 0.5512(7) 1.0733(7) 0.1873(4) 0.0655(12) Uani 1 1 d D . . . .
N4A N 0.7704(10) 1.2361(11) 0.1273(5) 0.111(2) Uani 1 1 d . U . . .
C3A C 0.7198(9) 1.1628(8) 0.1601(4) 0.058(2) Uani 1 1 d . . . . .
C42A C 0.9016(11) 1.2584(13) 0.1302(6) 0.111(2) Uani 1 1 d . . . . .
H42A H 0.9178 1.3114 0.1043 0.166 Uiso 1 1 calc R U . . .
H42B H 0.9422 1.2896 0.1739 0.166 Uiso 1 1 calc R U . . .
H42C H 0.9335 1.1893 0.1144 0.166 Uiso 1 1 calc R U . . .
C41A C 0.6870(11) 1.2863(13) 0.0856(6) 0.111(2) Uani 1 1 d . . . . .
H41A H 0.7353 1.3351 0.0662 0.166 Uiso 1 1 calc R U . . .
H41C H 0.6354 1.2278 0.0526 0.166 Uiso 1 1 calc R U . . .
H41B H 0.6349 1.3295 0.1101 0.166 Uiso 1 1 calc R U . . .
C53A C 0.1723(9) 0.9864(10) 0.2767(5) 0.074(2) Uani 1 1 d . . . . .
H53B H 0.1542 0.9715 0.2301 0.088 Uiso 1 1 calc R U . . .
H53A H 0.1085 0.9410 0.2904 0.088 Uiso 1 1 calc R U . . .
C54A C 0.1672(15) 1.1086(14) 0.3034(8) 0.132(3) Uani 1 1 d . . . . .
H54A H 0.1892 1.1243 0.3494 0.198 Uiso 1 1 calc R U . . .
H54B H 0.0840 1.1261 0.2910 0.198 Uiso 1 1 calc R U . . .
H54C H 0.2253 1.1539 0.2869 0.198 Uiso 1 1 calc R U . . .
C51A C 0.3109(9) 0.9033(10) 0.3542(5) 0.074(2) Uani 1 1 d . . . . .
H51B H 0.2568 0.9363 0.3824 0.088 Uiso 1 1 calc R U . . .
H51A H 0.3967 0.9231 0.3774 0.088 Uiso 1 1 calc R U . . .
C52A C 0.2796(14) 0.7782(14) 0.3389(8) 0.132(3) Uani 1 1 d . . . . .
H52C H 0.1974 0.7573 0.3129 0.198 Uiso 1 1 calc R U . . .
H52B H 0.2815 0.7523 0.3780 0.198 Uiso 1 1 calc R U . . .
H52A H 0.3398 0.7442 0.3158 0.198 Uiso 1 1 calc R U . . .
C8A C 0.9619(8) 0.9943(9) 0.4096(5) 0.064(2) Uani 1 1 d . . . . .
H8A H 1.0063 1.0427 0.4471 0.076 Uiso 1 1 calc R U . . .
C7A C 0.9845(8) 0.8835(9) 0.3960(5) 0.064(3) Uani 1 1 d . . . . .
H7A H 1.0422 0.8572 0.4243 0.077 Uiso 1 1 calc R U . . .
C6A C 0.9214(9) 0.8130(9) 0.3406(5) 0.068(3) Uani 1 1 d . . . . .
H6A H 0.9364 0.7381 0.3306 0.082 Uiso 1 1 calc R U . . .
C5A C 0.8340(8) 0.8531(8) 0.2987(5) 0.061(2) Uani 1 1 d . . . . .
H5A H 0.7918 0.8049 0.2607 0.073 Uiso 1 1 calc R U . . .
C10A C 0.8549(10) 1.1581(8) 0.3867(5) 0.072(3) Uani 1 1 d . . . . .
H11A H 0.9216 1.2040 0.3753 0.087 Uiso 1 1 calc R U . . .
H10A H 0.7763 1.1681 0.3615 0.087 Uiso 1 1 calc R U . . .
N6A N 0.8523(12) 1.1975(10) 0.4531(4) 0.102(4) Uani 1 1 d . . . . .
C61A C 0.7363(18) 1.1474(18) 0.4665(8) 0.163(9) Uani 1 1 d . . . . .
H61C H 0.6670 1.1785 0.4461 0.244 Uiso 1 1 calc R U . . .
H61A H 0.7390 1.1634 0.5121 0.244 Uiso 1 1 calc R U . . .
H61B H 0.7260 1.0670 0.4503 0.244 Uiso 1 1 calc R U . . .
C62A C 0.864(2) 1.3188(15) 0.4700(8) 0.184(10) Uani 1 1 d . . . . .
H62B H 0.9483 1.3493 0.4688 0.277 Uiso 1 1 calc R U . . .
H62C H 0.8472 1.3430 0.5124 0.277 Uiso 1 1 calc R U . . .
H62A H 0.8061 1.3452 0.4398 0.277 Uiso 1 1 calc R U . . .
C3B C 1.3798(9) 0.3717(11) 0.8442(5) 0.080(3) Uani 1 1 d . . . . .
N2B N 1.1828(6) 0.4160(7) 0.8085(3) 0.0655(12) Uani 1 1 d D . . . .
C2B C 1.0697(10) 0.4125(10) 0.8125(5) 0.077(2) Uani 1 1 d D . . . .
C1B C 0.9746(8) 0.5061(8) 0.7332(5) 0.060(2) Uani 1 1 d . . . . .
C51B C 0.8353(14) 0.5964(13) 0.6627(7) 0.113(5) Uani 1 1 d . . . . .
H51D H 0.7684 0.6418 0.6705 0.135 Uiso 1 1 calc R U . . .
H51C H 0.9094 0.6482 0.6642 0.135 Uiso 1 1 calc R U . . .
C52B C 0.8014(15) 0.5291(14) 0.5998(8) 0.132(3) Uani 1 1 d . . . . .
H52E H 0.7872 0.5768 0.5698 0.198 Uiso 1 1 calc R U . . .
H52D H 0.8677 0.4855 0.5902 0.198 Uiso 1 1 calc R U . . .
H52F H 0.7261 0.4791 0.5965 0.198 Uiso 1 1 calc R U . . .
C53B C 0.7586(10) 0.5190(11) 0.7485(6) 0.095(4) Uani 1 1 d . . . . .
H53C H 0.7684 0.4520 0.7656 0.114 Uiso 1 1 calc R U . . .
H53D H 0.6798 0.5049 0.7182 0.114 Uiso 1 1 calc R U . . .
C54B C 0.7544(14) 0.6173(14) 0.8025(8) 0.132(3) Uani 1 1 d . . . . .
H54D H 0.8309 0.6295 0.8335 0.198 Uiso 1 1 calc R U . . .
H54E H 0.6847 0.6014 0.8227 0.198 Uiso 1 1 calc R U . . .
H54F H 0.7451 0.6839 0.7858 0.198 Uiso 1 1 calc R U . . .
C29 C 1.3744(10) 0.4891(9) 0.6216(5) 0.079(3) Uani 1 1 d . . . . .
C8B C 1.4447(11) 0.5410(10) 0.5844(6) 0.091(4) Uani 1 1 d . . . . .
H8B H 1.4533 0.4994 0.5445 0.109 Uiso 1 1 calc R U . . .
C7B C 1.5002(9) 0.6483(9) 0.6038(6) 0.075(3) Uani 1 1 d . . . . .
H7B H 1.5463 0.6801 0.5777 0.090 Uiso 1 1 calc R U . . .
C6B C 1.4884(9) 0.7099(9) 0.6619(6) 0.074(3) Uani 1 1 d . . . . .
H6B H 1.5266 0.7844 0.6758 0.089 Uiso 1 1 calc R U . . .
C5B C 1.4191(8) 0.6618(8) 0.7008(5) 0.066(3) Uani 1 1 d . . . . .
H5B H 1.4122 0.7040 0.7408 0.079 Uiso 1 1 calc R U . . .
C61B C 1.250(3) 0.211(2) 0.5053(13) 0.087(9) Uani 0.51(2) 1 d . . P A 1
H61D H 1.1720 0.2364 0.4897 0.130 Uiso 0.51(2) 1 calc R U P A 1
H61E H 1.2837 0.1740 0.4695 0.130 Uiso 0.51(2) 1 calc R U P A 1
H61F H 1.2351 0.1595 0.5321 0.130 Uiso 0.51(2) 1 calc R U P A 1
C62B C 1.4510(19) 0.2695(15) 0.5647(12) 0.086(8) Uani 0.51(2) 1 d . . P A 1
H62D H 1.5089 0.3336 0.5891 0.129 Uiso 0.51(2) 1 calc R U P A 1
H62E H 1.4367 0.2177 0.5916 0.129 Uiso 0.51(2) 1 calc R U P A 1
H62F H 1.4853 0.2323 0.5290 0.129 Uiso 0.51(2) 1 calc R U P A 1
C10B C 1.286(2) 0.3826(19) 0.5899(10) 0.058(6) Uani 0.51(2) 1 d . . P A 1
H10C H 1.2669 0.3432 0.6226 0.070 Uiso 0.51(2) 1 calc R U P A 1
H10D H 1.2078 0.4032 0.5696 0.070 Uiso 0.51(2) 1 calc R U P A 1
C62C C 1.334(5) 0.174(3) 0.530(2) 0.157(18) Uani 0.49(2) 1 d . . P A 2
H62G H 1.4140 0.1567 0.5493 0.236 Uiso 0.49(2) 1 calc R U P A 2
H62H H 1.2700 0.1432 0.5503 0.236 Uiso 0.49(2) 1 calc R U P A 2
H62I H 1.3167 0.1407 0.4852 0.236 Uiso 0.49(2) 1 calc R U P A 2
C61C C 1.217(4) 0.308(3) 0.5118(12) 0.19(2) Uani 0.49(2) 1 d . . P A 2
H61G H 1.2086 0.2780 0.4665 0.290 Uiso 0.49(2) 1 calc R U P A 2
H61H H 1.1594 0.2639 0.5290 0.290 Uiso 0.49(2) 1 calc R U P A 2
H61I H 1.1986 0.3851 0.5188 0.290 Uiso 0.49(2) 1 calc R U P A 2
C10C C 1.353(3) 0.351(2) 0.6106(13) 0.083(8) Uani 0.49(2) 1 d . . P A 2
H10E H 1.4257 0.3252 0.6328 0.100 Uiso 0.49(2) 1 calc R U P A 2
H10F H 1.2800 0.3273 0.6270 0.100 Uiso 0.49(2) 1 calc R U P A 2
C21B C 1.0299(18) 0.3430(14) 0.8588(9) 0.074(10) Uani 0.522(19) 1 d G . P B 1
C22B C 1.0261(15) 0.2271(13) 0.8537(8) 0.087(8) Uani 0.522(19) 1 d G . P B 1
H22B H 1.0646 0.1844 0.8234 0.104 Uiso 0.522(19) 1 calc R U P B 1
C23B C 0.9649(18) 0.1751(15) 0.8937(10) 0.121(13) Uani 0.522(19) 1 d G . P B 1
H23B H 0.9624 0.0975 0.8903 0.145 Uiso 0.522(19) 1 calc R U P B 1
C24B C 0.907(2) 0.239(2) 0.9390(9) 0.16(3) Uani 0.522(19) 1 d G . P B 1
H24B H 0.8665 0.2041 0.9658 0.187 Uiso 0.522(19) 1 calc R U P B 1
C25B C 0.911(2) 0.355(2) 0.9441(10) 0.149(16) Uani 0.522(19) 1 d G . P B 1
H25B H 0.8728 0.3976 0.9744 0.179 Uiso 0.522(19) 1 calc R U P B 1
C26B C 0.972(3) 0.4069(15) 0.9040(12) 0.134(13) Uani 0.522(19) 1 d G . P B 1
H26B H 0.9750 0.4844 0.9075 0.161 Uiso 0.522(19) 1 calc R U P B 1
C21C C 1.0419(19) 0.3615(16) 0.8700(8) 0.087(14) Uani 0.478(19) 1 d G . P B 2
C22C C 0.949(2) 0.270(2) 0.8429(7) 0.095(9) Uani 0.478(19) 1 d G . P B 2
H22C H 0.9260 0.2473 0.7985 0.114 Uiso 0.478(19) 1 calc R U P B 2
C23C C 0.8916(18) 0.2136(16) 0.8823(10) 0.095(10) Uani 0.478(19) 1 d G . P B 2
H23C H 0.8297 0.1526 0.8642 0.114 Uiso 0.478(19) 1 calc R U P B 2
C24C C 0.9264(18) 0.2480(17) 0.9487(9) 0.101(15) Uani 0.478(19) 1 d G . P B 2
H24C H 0.8878 0.2101 0.9750 0.121 Uiso 0.478(19) 1 calc R U P B 2
C25C C 1.0190(19) 0.339(2) 0.9758(6) 0.114(12) Uani 0.478(19) 1 d G . P B 2
H25C H 1.0423 0.3622 1.0202 0.137 Uiso 0.478(19) 1 calc R U P B 2
C26C C 1.0767(17) 0.3959(16) 0.9364(8) 0.102(10) Uani 0.478(19) 1 d G . P B 2
H26C H 1.1386 0.4569 0.9545 0.123 Uiso 0.478(19) 1 calc R U P B 2
C41B C 1.5937(11) 0.3217(13) 0.8785(7) 0.111(2) Uani 1 1 d D . . . .
H41F H 1.6484 0.3107 0.9156 0.166 Uiso 1 1 calc R U . C 1
H41D H 1.5780 0.2531 0.8457 0.166 Uiso 1 1 calc R U . C 1
H41E H 1.6324 0.3815 0.8625 0.166 Uiso 1 1 calc R U . C 1
C42B C 1.4121(12) 0.2701(13) 0.9294(6) 0.111(2) Uani 1 1 d D . . . .
H42D H 1.4728 0.2578 0.9640 0.166 Uiso 1 1 calc R U . D 1
H42E H 1.3427 0.2999 0.9462 0.166 Uiso 1 1 calc R U . D 1
H42F H 1.3828 0.1997 0.8990 0.166 Uiso 1 1 calc R U . D 1
N4C N 1.472(3) 0.353(4) 0.897(3) 0.100(11) Uani 0.40(7) 1 d D U P E 1
N4B N 1.4537(16) 0.308(5) 0.874(2) 0.100(11) Uani 0.60(7) 1 d D U P E 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 C4A 2.058(8) . ?
Au1 N2A 2.067(8) . ?
Au1 S2A 2.281(2) . ?
Au1 S1A 2.284(2) . ?
Au2 C4B 2.040(8) . ?
Au2 N2B 2.124(7) . ?
Au2 S2B 2.268(3) . ?
Au2 S1B 2.282(3) . ?
S1A C1A 1.759(10) . ?
N3A C3A 1.285(11) . ?
N3A N2A 1.401(10) . ?
S2A C3A 1.750(10) . ?
S1B C1B 1.747(9) . ?
C1A N1A 1.292(11) . ?
C1A N5A 1.349(10) . ?
N1A C2A 1.356(12) . ?
N5A C51A 1.449(12) . ?
N5A C53A 1.495(12) . ?
C4A C5A 1.351(12) . ?
C4A C9A 1.399(12) . ?
C9A C8A 1.385(12) . ?
C9A C10A 1.502(13) . ?
S2B C3B 1.760(11) . ?
N3B C3B 1.329(12) . ?
N3B N2B 1.4010(10) . ?
N1B C1B 1.275(12) . ?
N1B C2B 1.303(13) . ?
N5B C1B 1.364(12) . ?
N5B C51B 1.449(15) . ?
N5B C53B 1.451(13) . ?
C4B C5B 1.366(13) . ?
C4B C29 1.386(13) . ?
N6B C61C 1.36(4) . ?
N6B C62B 1.42(2) . ?
N6B C61B 1.42(3) . ?
N6B C10C 1.46(3) . ?
N6B C10B 1.47(2) . ?
N6B C62C 1.58(4) . ?
C2A N2A 1.303(11) . ?
C2A C21A 1.516(12) . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9300 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9300 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9300 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
N4A C3A 1.378(12) . ?
N4A C42A 1.420(14) . ?
N4A C41A 1.440(15) . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C41A H41A 0.9600 . ?
C41A H41C 0.9600 . ?
C41A H41B 0.9600 . ?
C53A C54A 1.493(18) . ?
C53A H53B 0.9700 . ?
C53A H53A 0.9700 . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C51A C52A 1.487(18) . ?
C51A H51B 0.9700 . ?
C51A H51A 0.9700 . ?
C52A H52C 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52A 0.9600 . ?
C8A C7A 1.375(14) . ?
C8A H8A 0.9300 . ?
C7A C6A 1.362(14) . ?
C7A H7A 0.9300 . ?
C6A C5A 1.397(13) . ?
C6A H6A 0.9300 . ?
C5A H5A 0.9300 . ?
C10A N6A 1.425(13) . ?
C10A H11A 0.9700 . ?
C10A H10A 0.9700 . ?
N6A C62A 1.436(19) . ?
N6A C61A 1.45(2) . ?
C61A H61C 0.9600 . ?
C61A H61A 0.9600 . ?
C61A H61B 0.9600 . ?
C62A H62B 0.9600 . ?
C62A H62C 0.9600 . ?
C62A H62A 0.9600 . ?
C3B N4B 1.35(3) . ?
C3B N4C 1.46(5) . ?
N2B C2B 1.248(11) . ?
C2B C21B 1.526(16) . ?
C2B C21C 1.558(16) . ?
C51B C52B 1.409(19) . ?
C51B H51D 0.9700 . ?
C51B H51C 0.9700 . ?
C52B H52E 0.9600 . ?
C52B H52D 0.9600 . ?
C52B H52F 0.9600 . ?
C53B C54B 1.501(18) . ?
C53B H53C 0.9700 . ?
C53B H53D 0.9700 . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 0.9600 . ?
C29 C8B 1.398(13) . ?
C29 C10B 1.51(2) . ?
C29 C10C 1.63(3) . ?
C8B C7B 1.342(14) . ?
C8B H8B 0.9300 . ?
C7B C6B 1.359(14) . ?
C7B H7B 0.9300 . ?
C6B C5B 1.396(13) . ?
C6B H6B 0.9300 . ?
C5B H5B 0.9300 . ?
C61B H61D 0.9600 . ?
C61B H61E 0.9600 . ?
C61B H61F 0.9600 . ?
C62B H62D 0.9600 . ?
C62B H62E 0.9600 . ?
C62B H62F 0.9600 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C62C H62G 0.9600 . ?
C62C H62H 0.9600 . ?
C62C H62I 0.9600 . ?
C61C H61G 0.9600 . ?
C61C H61H 0.9600 . ?
C61C H61I 0.9600 . ?
C10C H10E 0.9700 . ?
C10C H10F 0.9700 . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9300 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9300 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9300 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
C21C C22C 1.3900 . ?
C21C C26C 1.3900 . ?
C22C C23C 1.3900 . ?
C22C H22C 0.9300 . ?
C23C C24C 1.3900 . ?
C23C H23C 0.9300 . ?
C24C C25C 1.3900 . ?
C24C H24C 0.9300 . ?
C25C C26C 1.3900 . ?
C25C H25C 0.9300 . ?
C26C H26C 0.9300 . ?
C41B N4B 1.504(16) . ?
C41B N4C 1.507(18) . ?
C41B H41F 0.9600 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C42B N4B 1.491(16) . ?
C42B N4C 1.502(18) . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?

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
C4A Au1 N2A 176.3(3) . . ?
C4A Au1 S2A 91.7(2) . . ?
N2A Au1 S2A 84.7(2) . . ?
C4A Au1 S1A 86.5(2) . . ?
N2A Au1 S1A 97.2(2) . . ?
S2A Au1 S1A 177.84(9) . . ?
C4B Au2 N2B 172.7(3) . . ?
C4B Au2 S2B 89.1(3) . . ?
N2B Au2 S2B 83.60(19) . . ?
C4B Au2 S1B 88.6(3) . . ?
N2B Au2 S1B 98.69(19) . . ?
S2B Au2 S1B 177.28(10) . . ?
C1A S1A Au1 103.7(3) . . ?
C3A N3A N2A 115.4(8) . . ?
C3A S2A Au1 95.1(3) . . ?
C1B S1B Au2 102.1(4) . . ?
N1A C1A N5A 115.9(8) . . ?
N1A C1A S1A 128.6(6) . . ?
N5A C1A S1A 115.3(6) . . ?
C1A N1A C2A 132.0(8) . . ?
C1A N5A C51A 123.9(8) . . ?
C1A N5A C53A 119.6(7) . . ?
C51A N5A C53A 116.5(7) . . ?
C5A C4A C9A 120.8(8) . . ?
C5A C4A Au1 119.1(7) . . ?
C9A C4A Au1 120.1(6) . . ?
C8A C9A C4A 117.4(9) . . ?
C8A C9A C10A 119.6(9) . . ?
C4A C9A C10A 122.9(8) . . ?
C3B S2B Au2 98.2(3) . . ?
C3B N3B N2B 115.7(7) . . ?
C1B N1B C2B 136.9(9) . . ?
C1B N5B C51B 122.5(9) . . ?
C1B N5B C53B 120.6(9) . . ?
C51B N5B C53B 116.9(9) . . ?
C5B C4B C29 119.8(8) . . ?
C5B C4B Au2 118.1(7) . . ?
C29 C4B Au2 122.1(7) . . ?
C62B N6B C61B 109.8(16) . . ?
C61C N6B C10C 112(2) . . ?
C62B N6B C10B 115.0(15) . . ?
C61B N6B C10B 114.8(14) . . ?
C61C N6B C62C 99(2) . . ?
C10C N6B C62C 108(2) . . ?
N2A C2A N1A 126.5(10) . . ?
N2A C2A C21A 122.0(9) . . ?
N1A C2A C21A 111.5(8) . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A C2A 118.8(6) . . ?
C26A C21A C2A 121.2(6) . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
C2A N2A N3A 116.3(8) . . ?
C2A N2A Au1 125.5(7) . . ?
N3A N2A Au1 118.0(5) . . ?
C3A N4A C42A 122.2(10) . . ?
C3A N4A C41A 118.8(10) . . ?
C42A N4A C41A 118.9(9) . . ?
N3A C3A N4A 117.0(9) . . ?
N3A C3A S2A 126.4(7) . . ?
N4A C3A S2A 116.5(8) . . ?
N4A C42A H42A 109.5 . . ?
N4A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
N4A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
N4A C41A H41A 109.5 . . ?
N4A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
N4A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41C C41A H41B 109.5 . . ?
C54A C53A N5A 111.8(10) . . ?
C54A C53A H53B 109.2 . . ?
N5A C53A H53B 109.2 . . ?
C54A C53A H53A 109.2 . . ?
N5A C53A H53A 109.2 . . ?
H53B C53A H53A 107.9 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
N5A C51A C52A 113.8(10) . . ?
N5A C51A H51B 108.8 . . ?
C52A C51A H51B 108.8 . . ?
N5A C51A H51A 108.8 . . ?
C52A C51A H51A 108.8 . . ?
H51B C51A H51A 107.7 . . ?
C51A C52A H52C 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52C C52A H52B 109.5 . . ?
C51A C52A H52A 109.5 . . ?
H52C C52A H52A 109.5 . . ?
H52B C52A H52A 109.5 . . ?
C7A C8A C9A 122.2(9) . . ?
C7A C8A H8A 118.9 . . ?
C9A C8A H8A 118.9 . . ?
C6A C7A C8A 119.1(9) . . ?
C6A C7A H7A 120.4 . . ?
C8A C7A H7A 120.4 . . ?
C7A C6A C5A 120.0(9) . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C4A C5A C6A 120.4(9) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
N6A C10A C9A 113.5(8) . . ?
N6A C10A H11A 108.9 . . ?
C9A C10A H11A 108.9 . . ?
N6A C10A H10A 108.9 . . ?
C9A C10A H10A 108.9 . . ?
H11A C10A H10A 107.7 . . ?
C10A N6A C62A 110.9(12) . . ?
C10A N6A C61A 108.6(12) . . ?
C62A N6A C61A 111.4(14) . . ?
N6A C61A H61C 109.5 . . ?
N6A C61A H61A 109.5 . . ?
H61C C61A H61A 109.5 . . ?
N6A C61A H61B 109.5 . . ?
H61C C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
N6A C62A H62B 109.5 . . ?
N6A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
N6A C62A H62A 109.5 . . ?
H62B C62A H62A 109.5 . . ?
H62C C62A H62A 109.5 . . ?
N3B C3B N4B 118.8(10) . . ?
N3B C3B N4C 118.0(10) . . ?
N3B C3B S2B 124.0(7) . . ?
N4B C3B S2B 116.3(9) . . ?
N4C C3B S2B 115.5(9) . . ?
C2B N2B N3B 117.8(8) . . ?
C2B N2B Au2 123.8(7) . . ?
N3B N2B Au2 118.4(5) . . ?
N2B C2B N1B 127.6(10) . . ?
N2B C2B C21B 114.5(12) . . ?
N1B C2B C21B 117.8(11) . . ?
N2B C2B C21C 111.4(12) . . ?
N1B C2B C21C 120.5(11) . . ?
N1B C1B N5B 115.7(8) . . ?
N1B C1B S1B 130.5(8) . . ?
N5B C1B S1B 113.8(7) . . ?
C52B C51B N5B 118.0(14) . . ?
C52B C51B H51D 107.8 . . ?
N5B C51B H51D 107.8 . . ?
C52B C51B H51C 107.8 . . ?
N5B C51B H51C 107.8 . . ?
H51D C51B H51C 107.2 . . ?
C51B C52B H52E 109.5 . . ?
C51B C52B H52D 109.5 . . ?
H52E C52B H52D 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
N5B C53B C54B 111.8(11) . . ?
N5B C53B H53C 109.3 . . ?
C54B C53B H53C 109.3 . . ?
N5B C53B H53D 109.3 . . ?
C54B C53B H53D 109.3 . . ?
H53C C53B H53D 107.9 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C4B C29 C8B 117.7(9) . . ?
C4B C29 C10B 120.5(10) . . ?
C8B C29 C10B 119.1(11) . . ?
C4B C29 C10C 118.1(11) . . ?
C8B C29 C10C 120.5(12) . . ?
C7B C8B C29 122.7(11) . . ?
C7B C8B H8B 118.6 . . ?
C29 C8B H8B 118.6 . . ?
C8B C7B C6B 119.2(10) . . ?
C8B C7B H7B 120.4 . . ?
C6B C7B H7B 120.4 . . ?
C7B C6B C5B 120.1(10) . . ?
C7B C6B H6B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
C4B C5B C6B 120.4(10) . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B H5B 119.8 . . ?
N6B C61B H61D 109.5 . . ?
N6B C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
N6B C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
N6B C62B H62D 109.5 . . ?
N6B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
N6B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
N6B C10B C29 113.2(13) . . ?
N6B C10B H10C 108.9 . . ?
C29 C10B H10C 108.9 . . ?
N6B C10B H10D 108.9 . . ?
C29 C10B H10D 108.9 . . ?
H10C C10B H10D 107.8 . . ?
N6B C62C H62G 109.5 . . ?
N6B C62C H62H 109.5 . . ?
H62G C62C H62H 109.5 . . ?
N6B C62C H62I 109.5 . . ?
H62G C62C H62I 109.5 . . ?
H62H C62C H62I 109.5 . . ?
N6B C61C H61G 109.5 . . ?
N6B C61C H61H 109.5 . . ?
H61G C61C H61H 109.5 . . ?
N6B C61C H61I 109.5 . . ?
H61G C61C H61I 109.5 . . ?
H61H C61C H61I 109.5 . . ?
N6B C10C C29 106.8(17) . . ?
N6B C10C H10E 110.4 . . ?
C29 C10C H10E 110.4 . . ?
N6B C10C H10F 110.4 . . ?
C29 C10C H10F 110.4 . . ?
H10E C10C H10F 108.6 . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B C2B 128.2(12) . . ?
C26B C21B C2B 110.9(12) . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
C22C C21C C26C 120.0 . . ?
C22C C21C C2B 105.0(13) . . ?
C26C C21C C2B 134.4(13) . . ?
C21C C22C C23C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C22C C23C C24C 120.0 . . ?
C22C C23C H23C 120.0 . . ?
C24C C23C H23C 120.0 . . ?
C23C C24C C25C 120.0 . . ?
C23C C24C H24C 120.0 . . ?
C25C C24C H24C 120.0 . . ?
C24C C25C C26C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C26C C25C H25C 120.0 . . ?
C25C C26C C21C 120.0 . . ?
C25C C26C H26C 120.0 . . ?
C21C C26C H26C 120.0 . . ?
N4C C41B H41F 109.5 . . ?
N4C C41B H41D 109.5 . . ?
H41F C41B H41D 109.5 . . ?
N4C C41B H41E 109.5 . . ?
H41F C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
N4C C42B H42D 109.5 . . ?
N4C C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
N4C C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C3B N4C C42B 110(3) . . ?
C3B N4C C41B 115(3) . . ?
C42B N4C C41B 112.9(16) . . ?
C3B N4B C42B 117(2) . . ?
C3B N4B C41B 122(2) . . ?
C42B N4B C41B 113.7(14) . . ?

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 S1A C1A N1A 26.3(10) . . . . ?
Au1 S1A C1A N5A -158.8(7) . . . . ?
N5A C1A N1A C2A 166.5(10) . . . . ?
S1A C1A N1A C2A -18.6(17) . . . . ?
N1A C1A N5A C51A 175.2(9) . . . . ?
S1A C1A N5A C51A -0.3(13) . . . . ?
N1A C1A N5A C53A -3.0(13) . . . . ?
S1A C1A N5A C53A -178.6(7) . . . . ?
C5A C4A C9A C8A -0.9(12) . . . . ?
Au1 C4A C9A C8A 178.4(6) . . . . ?
C5A C4A C9A C10A 178.3(8) . . . . ?
Au1 C4A C9A C10A -2.4(11) . . . . ?
C1A N1A C2A N2A -11.2(19) . . . . ?
C1A N1A C2A C21A 167.5(10) . . . . ?
N2A C2A C21A C22A -134.4(9) . . . . ?
N1A C2A C21A C22A 46.9(11) . . . . ?
N2A C2A C21A C26A 47.4(13) . . . . ?
N1A C2A C21A C26A -131.4(8) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
C2A C21A C22A C23A -178.3(9) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C2A C21A C26A C25A 178.2(9) . . . . ?
N1A C2A N2A N3A -164.0(10) . . . . ?
C21A C2A N2A N3A 17.5(14) . . . . ?
N1A C2A N2A Au1 21.6(16) . . . . ?
C21A C2A N2A Au1 -156.9(7) . . . . ?
C3A N3A N2A C2A -176.4(9) . . . . ?
C3A N3A N2A Au1 -1.6(11) . . . . ?
N2A N3A C3A N4A -175.3(9) . . . . ?
N2A N3A C3A S2A 6.4(12) . . . . ?
C42A N4A C3A N3A -173.9(12) . . . . ?
C41A N4A C3A N3A 2.2(17) . . . . ?
C42A N4A C3A S2A 4.6(17) . . . . ?
C41A N4A C3A S2A -179.3(10) . . . . ?
Au1 S2A C3A N3A -6.9(9) . . . . ?
Au1 S2A C3A N4A 174.7(8) . . . . ?
C1A N5A C53A C54A -86.5(12) . . . . ?
C51A N5A C53A C54A 95.1(12) . . . . ?
C1A N5A C51A C52A -88.2(12) . . . . ?
C53A N5A C51A C52A 90.1(12) . . . . ?
C4A C9A C8A C7A -0.5(13) . . . . ?
C10A C9A C8A C7A -179.7(8) . . . . ?
C9A C8A C7A C6A 1.3(13) . . . . ?
C8A C7A C6A C5A -0.6(13) . . . . ?
C9A C4A C5A C6A 1.5(13) . . . . ?
Au1 C4A C5A C6A -177.8(6) . . . . ?
C7A C6A C5A C4A -0.7(13) . . . . ?
C8A C9A C10A N6A -41.8(13) . . . . ?
C4A C9A C10A N6A 139.1(10) . . . . ?
C9A C10A N6A C62A 165.5(12) . . . . ?
C9A C10A N6A C61A -71.7(12) . . . . ?
N2B N3B C3B N4B -167(3) . . . . ?
N2B N3B C3B N4C 164(2) . . . . ?
N2B N3B C3B S2B 2.1(16) . . . . ?
Au2 S2B C3B N3B -2.0(12) . . . . ?
Au2 S2B C3B N4B 167(3) . . . . ?
Au2 S2B C3B N4C -164(2) . . . . ?
C3B N3B N2B C2B 178.4(11) . . . . ?
C3B N3B N2B Au2 -0.9(13) . . . . ?
N3B N2B C2B N1B 176.6(11) . . . . ?
Au2 N2B C2B N1B -4.0(17) . . . . ?
N3B N2B C2B C21B -7.1(15) . . . . ?
Au2 N2B C2B C21B 172.3(9) . . . . ?
N3B N2B C2B C21C 4.4(15) . . . . ?
Au2 N2B C2B C21C -176.3(9) . . . . ?
C1B N1B C2B N2B 6(2) . . . . ?
C1B N1B C2B C21B -170.6(13) . . . . ?
C1B N1B C2B C21C 177.2(13) . . . . ?
C2B N1B C1B N5B -178.6(12) . . . . ?
C2B N1B C1B S1B 1(2) . . . . ?
C51B N5B C1B N1B -179.1(11) . . . . ?
C53B N5B C1B N1B 0.6(15) . . . . ?
C51B N5B C1B S1B 1.3(14) . . . . ?
C53B N5B C1B S1B -179.1(8) . . . . ?
Au2 S1B C1B N1B -5.6(10) . . . . ?
Au2 S1B C1B N5B 174.0(7) . . . . ?
C1B N5B C51B C52B 83.6(17) . . . . ?
C53B N5B C51B C52B -96.1(15) . . . . ?
C1B N5B C53B C54B 92.5(14) . . . . ?
C51B N5B C53B C54B -87.8(15) . . . . ?
C5B C4B C29 C8B -1.9(16) . . . . ?
Au2 C4B C29 C8B -179.4(9) . . . . ?
C5B C4B C29 C10B -163.2(15) . . . . ?
Au2 C4B C29 C10B 19.3(19) . . . . ?
C5B C4B C29 C10C 156.6(17) . . . . ?
Au2 C4B C29 C10C -21(2) . . . . ?
C4B C29 C8B C7B 1.0(19) . . . . ?
C10B C29 C8B C7B 162.6(16) . . . . ?
C10C C29 C8B C7B -157.0(18) . . . . ?
C29 C8B C7B C6B 0.0(19) . . . . ?
C8B C7B C6B C5B -0.1(17) . . . . ?
C29 C4B C5B C6B 1.9(15) . . . . ?
Au2 C4B C5B C6B 179.4(7) . . . . ?
C7B C6B C5B C4B -0.9(15) . . . . ?
C62B N6B C10B C29 58(2) . . . . ?
C61B N6B C10B C29 -173.0(19) . . . . ?
C4B C29 C10B N6B -159.9(13) . . . . ?
C8B C29 C10B N6B 39(2) . . . . ?
C61C N6B C10C C29 -81(2) . . . . ?
C62C N6B C10C C29 172(2) . . . . ?
C4B C29 C10C N6B 163.7(15) . . . . ?
C8B C29 C10C N6B -38(3) . . . . ?
N2B C2B C21B C22B -66(2) . . . . ?
N1B C2B C21B C22B 110.5(17) . . . . ?
N2B C2B C21B C26B 125.3(12) . . . . ?
N1B C2B C21B C26B -58.1(14) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
C2B C21B C22B C23B -168(2) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
C2B C21B C26B C25B 169.6(17) . . . . ?
N2B C2B C21C C22C -123.4(12) . . . . ?
N1B C2B C21C C22C 63.7(14) . . . . ?
N2B C2B C21C C26C 66(2) . . . . ?
N1B C2B C21C C26C -106.9(19) . . . . ?
C26C C21C C22C C23C 0.0 . . . . ?
C2B C21C C22C C23C -172.2(16) . . . . ?
C21C C22C C23C C24C 0.0 . . . . ?
C22C C23C C24C C25C 0.0 . . . . ?
C23C C24C C25C C26C 0.0 . . . . ?
C24C C25C C26C C21C 0.0 . . . . ?
C22C C21C C26C C25C 0.0 . . . . ?
C2B C21C C26C C25C 169(2) . . . . ?
N3B C3B N4C C42B 33(4) . . . . ?
S2B C3B N4C C42B -163.6(18) . . . . ?
N3B C3B N4C C41B 161.8(19) . . . . ?
S2B C3B N4C C41B -35(4) . . . . ?
N3B C3B N4B C42B -21(6) . . . . ?
S2B C3B N4B C42B 170(3) . . . . ?
N3B C3B N4B C41B -169(3) . . . . ?
S2B C3B N4B C41B 22(6) . . . . ?

_refine_diff_density_max         1.539
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_AudampL4-nitrate
_database_code_depnum_ccdc_archive 'CCDC 1485866'
_audit_update_record             
;
2016-11-13 deposited with the CCDC.
2017-01-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_AudampL4-nitrate    
;
PROBLEM: Check Calcd Residual Density  0.93A From     Au1       2.94 eA-3
RESPONSE: Has been checked can not be removed by standard procedures
;
# Added during the CSD deposition process: Sunday 13 November 2016 09:04 AM
# end Validation Reply Form





_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;

;
_chemical_name_common            '[Au(Hdamp)(L4)]NO3'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H34 Au N6 S2, N O3'
_chemical_formula_sum            'C24 H34 Au N7 O3 S2'
_chemical_formula_weight         729.67

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'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   21.9160(12)
_cell_length_b                   11.0800(6)
_cell_length_c                   12.3745(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.992(3)
_cell_angle_gamma                90
_cell_volume                     2949.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6756
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      23.81

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.166
_shelx_estimated_absorpt_T_min   0.626
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2008/1'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27112
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.893
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5403
_reflns_number_gt                3976
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+7.3421P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5403
_refine_ls_number_parameters     327
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1532
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.27034(2) 0.26226(3) 0.57536(3) 0.04658(16) Uani 1 1 d . . . . .
C62 C 0.0534(7) 0.3315(19) 0.6894(14) 0.138(7) Uani 1 1 d . U . . .
H62A H 0.0706 0.2645 0.7342 0.207 Uiso 1 1 calc R U . . .
H62B H 0.0092 0.3216 0.6684 0.207 Uiso 1 1 calc R U . . .
H62C H 0.0623 0.4050 0.7304 0.207 Uiso 1 1 calc R U . . .
S1 S 0.23546(13) 0.1017(2) 0.4658(3) 0.0667(7) Uani 1 1 d . . . . .
S2 S 0.30377(12) 0.4284(2) 0.6787(2) 0.0600(7) Uani 1 1 d . . . . .
N1 N 0.3165(4) -0.0285(6) 0.6223(7) 0.0537(19) Uani 1 1 d . . . . .
N2 N 0.3345(3) 0.1709(6) 0.6906(6) 0.0464(18) Uani 1 1 d . . . . .
N3 N 0.3688(4) 0.2354(6) 0.7781(8) 0.052(2) Uani 1 1 d . . . . .
C2 C 0.3504(4) 0.0575(8) 0.6820(7) 0.046(2) Uani 1 1 d . . . . .
N4 N 0.3895(4) 0.4162(7) 0.8630(8) 0.065(2) Uani 1 1 d . . . . .
C21 C 0.4092(4) 0.0119(7) 0.7541(8) 0.049(2) Uani 1 1 d . . . . .
N5 N 0.2406(4) -0.1302(7) 0.5112(7) 0.067(2) Uani 1 1 d . . . . .
C14 C 0.2113(4) 0.3642(8) 0.4645(8) 0.049(2) Uani 1 1 d . . . . .
C1 C 0.2674(4) -0.0247(8) 0.5438(9) 0.053(2) Uani 1 1 d . . . . .
C3 C 0.3574(4) 0.3501(8) 0.7801(8) 0.051(2) Uani 1 1 d . . . . .
C41 C 0.4373(6) 0.3592(11) 0.9408(10) 0.096(4) Uani 1 1 d . . . . .
H41A H 0.4439 0.2788 0.9164 0.144 Uiso 1 1 calc R U . . .
H41B H 0.4252 0.3559 1.0113 0.144 Uiso 1 1 calc R U . . .
H41C H 0.4751 0.4046 0.9469 0.144 Uiso 1 1 calc R U . . .
C42 C 0.3799(5) 0.5448(9) 0.8749(11) 0.079(3) Uani 1 1 d . . . . .
H42A H 0.3971 0.5878 0.8203 0.119 Uiso 1 1 calc R U . . .
H42B H 0.4002 0.5703 0.9470 0.119 Uiso 1 1 calc R U . . .
H42C H 0.3362 0.5612 0.8653 0.119 Uiso 1 1 calc R U . . .
C26 C 0.4097(6) -0.0977(9) 0.8043(11) 0.082(4) Uani 1 1 d . . . . .
H26 H 0.3738 -0.1442 0.7933 0.099 Uiso 1 1 calc R U . . .
C25 C 0.4640(6) -0.1413(10) 0.8724(13) 0.103(5) Uani 1 1 d . . . . .
H25 H 0.4626 -0.2122 0.9121 0.124 Uiso 1 1 calc R U . . .
C24 C 0.5174(7) -0.0812(12) 0.8802(11) 0.095(4) Uani 1 1 d . . . . .
H24 H 0.5535 -0.1130 0.9223 0.114 Uiso 1 1 calc R U . . .
C23 C 0.5196(5) 0.0264(11) 0.8272(10) 0.077(3) Uani 1 1 d . . . . .
H23 H 0.5568 0.0684 0.8332 0.092 Uiso 1 1 calc R U . . .
C22 C 0.4652(4) 0.0719(9) 0.7642(8) 0.059(3) Uani 1 1 d . . . . .
H22 H 0.4665 0.1449 0.7277 0.070 Uiso 1 1 calc R U . . .
C19 C 0.1565(4) 0.4168(10) 0.4865(10) 0.072(3) Uani 1 1 d . . . . .
C18 C 0.1229(5) 0.4923(11) 0.4081(11) 0.083(4) Uani 1 1 d . . . . .
H18 H 0.0865 0.5269 0.4223 0.099 Uiso 1 1 calc R U . . .
C17 C 0.1404(5) 0.5180(9) 0.3119(9) 0.068(3) Uani 1 1 d . . . . .
H17 H 0.1158 0.5663 0.2595 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1952(5) 0.4712(12) 0.2936(10) 0.084(4) Uani 1 1 d . . . . .
H16 H 0.2089 0.4904 0.2291 0.101 Uiso 1 1 calc R U . . .
C15 C 0.2299(5) 0.3970(10) 0.3686(9) 0.068(3) Uani 1 1 d . . . . .
H15 H 0.2674 0.3675 0.3546 0.082 Uiso 1 1 calc R U . . .
C20 C 0.1367(5) 0.4082(12) 0.6017(11) 0.091(4) Uani 1 1 d . . . . .
H20A H 0.1697 0.3711 0.6547 0.109 Uiso 1 1 calc R U . . .
H20B H 0.1293 0.4884 0.6278 0.109 Uiso 1 1 calc R U . . .
N6 N 0.0807(4) 0.3366(10) 0.5913(9) 0.087(3) Uani 1 1 d . . . . .
H6 H 0.0497 0.3739 0.5333 0.104 Uiso 1 1 calc R U . . .
C61 C 0.0892(9) 0.2062(18) 0.5556(19) 0.152(8) Uani 1 1 d . . . . .
H61A H 0.1015 0.2061 0.4851 0.228 Uiso 1 1 calc R U . . .
H61B H 0.0507 0.1631 0.5504 0.228 Uiso 1 1 calc R U . . .
H61C H 0.1207 0.1676 0.6088 0.228 Uiso 1 1 calc R U . . .
O1 O 0.0241(4) 0.6037(10) 0.5668(9) 0.105(3) Uani 1 1 d . . . . .
N7 N 0.0455(7) 0.6844(17) 0.6321(13) 0.124(5) Uani 1 1 d . . . . .
O2 O 0.0907(11) 0.6733(18) 0.6948(17) 0.305(15) Uani 1 1 d . U . . .
O3 O 0.0244(9) 0.7782(15) 0.6306(15) 0.171(6) Uani 1 1 d . . . . .
C51 C 0.2607(11) -0.2418(12) 0.5659(17) 0.151(7) Uani 1 1 d . . . . .
H51A H 0.2264 -0.2985 0.5566 0.182 Uiso 1 1 calc R U . . .
H51B H 0.2747 -0.2277 0.6440 0.182 Uiso 1 1 calc R U . . .
C53 C 0.1855(6) -0.1417(15) 0.4192(14) 0.120(4) Uani 1 1 d . . . . .
H53A H 0.1876 -0.0791 0.3653 0.144 Uiso 1 1 calc R U . . .
H53B H 0.1874 -0.2190 0.3833 0.144 Uiso 1 1 calc R U . . .
C52 C 0.3139(10) -0.2940(14) 0.5162(16) 0.151(7) Uani 1 1 d . . . . .
H52A H 0.3281 -0.3680 0.5530 0.227 Uiso 1 1 calc R U . . .
H52B H 0.3476 -0.2372 0.5252 0.227 Uiso 1 1 calc R U . . .
H52C H 0.2995 -0.3095 0.4392 0.227 Uiso 1 1 calc R U . . .
C54 C 0.1263(6) -0.1322(14) 0.4559(14) 0.120(4) Uani 1 1 d . . . . .
H54A H 0.0929 -0.1401 0.3937 0.181 Uiso 1 1 calc R U . . .
H54B H 0.1237 -0.0552 0.4901 0.181 Uiso 1 1 calc R U . . .
H54C H 0.1234 -0.1952 0.5079 0.181 Uiso 1 1 calc R U . . .


_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 C14 2.039(9) . ?
Au1 N2 2.067(7) . ?
Au1 S1 2.278(3) . ?
Au1 S2 2.281(3) . ?
C62 N6 1.453(16) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
S1 C1 1.769(10) . ?
S2 C3 1.775(9) . ?
N1 C1 1.305(11) . ?
N1 C2 1.340(11) . ?
N2 C2 1.314(10) . ?
N2 N3 1.391(11) . ?
N3 C3 1.296(10) . ?
C2 C21 1.508(12) . ?
N4 C3 1.344(12) . ?
N4 C41 1.428(12) . ?
N4 C42 1.452(12) . ?
C21 C26 1.363(13) . ?
C21 C22 1.380(12) . ?
N5 C1 1.335(12) . ?
N5 C51 1.438(16) . ?
N5 C53 1.499(15) . ?
C14 C15 1.377(14) . ?
C14 C19 1.406(13) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C26 C25 1.405(15) . ?
C26 H26 0.9300 . ?
C25 C24 1.333(17) . ?
C25 H25 0.9300 . ?
C24 C23 1.367(16) . ?
C24 H24 0.9300 . ?
C23 C22 1.389(13) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C19 C18 1.382(14) . ?
C19 C20 1.571(16) . ?
C18 C17 1.348(15) . ?
C18 H18 0.9300 . ?
C17 C16 1.366(15) . ?
C17 H17 0.9300 . ?
C16 C15 1.359(14) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C20 N6 1.446(15) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
N6 C61 1.53(2) . ?
N6 H6 0.9800 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O1 N7 1.237(16) . ?
N7 O2 1.142(17) . ?
N7 O3 1.136(19) . ?
C51 C52 1.53(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C53 C54 1.458(19) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

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
C14 Au1 N2 175.5(3) . . ?
C14 Au1 S1 86.2(3) . . ?
N2 Au1 S1 97.8(2) . . ?
C14 Au1 S2 91.4(3) . . ?
N2 Au1 S2 84.5(2) . . ?
S1 Au1 S2 177.49(10) . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C1 S1 Au1 103.9(3) . . ?
C3 S2 Au1 95.7(3) . . ?
C1 N1 C2 132.8(8) . . ?
C2 N2 N3 116.2(7) . . ?
C2 N2 Au1 124.6(6) . . ?
N3 N2 Au1 118.8(5) . . ?
C3 N3 N2 116.1(7) . . ?
N2 C2 N1 126.6(8) . . ?
N2 C2 C21 118.8(8) . . ?
N1 C2 C21 114.2(7) . . ?
C3 N4 C41 118.9(8) . . ?
C3 N4 C42 123.2(9) . . ?
C41 N4 C42 117.8(9) . . ?
C26 C21 C22 117.2(9) . . ?
C26 C21 C2 120.0(9) . . ?
C22 C21 C2 122.5(8) . . ?
C1 N5 C51 122.2(11) . . ?
C1 N5 C53 123.2(10) . . ?
C51 N5 C53 114.5(12) . . ?
C15 C14 C19 117.5(9) . . ?
C15 C14 Au1 118.1(7) . . ?
C19 C14 Au1 123.8(7) . . ?
N1 C1 N5 116.7(9) . . ?
N1 C1 S1 128.0(7) . . ?
N5 C1 S1 115.0(8) . . ?
N3 C3 N4 118.3(9) . . ?
N3 C3 S2 124.8(8) . . ?
N4 C3 S2 116.9(7) . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C21 C26 C25 120.8(11) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C24 C25 C26 120.1(11) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C24 C23 120.8(12) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C23 C22 118.7(11) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C21 C22 C23 122.0(10) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C18 C19 C14 118.4(10) . . ?
C18 C19 C20 118.1(9) . . ?
C14 C19 C20 122.9(9) . . ?
C17 C18 C19 122.9(10) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C18 C17 C16 118.2(10) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C15 C16 C17 120.9(11) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C15 C14 121.9(10) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
N6 C20 C19 109.3(11) . . ?
N6 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
N6 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C20 N6 C62 115.1(13) . . ?
C20 N6 C61 113.2(11) . . ?
C62 N6 C61 107.2(13) . . ?
C20 N6 H6 106.9 . . ?
C62 N6 H6 106.9 . . ?
C61 N6 H6 106.9 . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O2 N7 O3 114(2) . . ?
O2 N7 O1 122.5(19) . . ?
O3 N7 O1 123.3(17) . . ?
N5 C51 C52 108.9(17) . . ?
N5 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
N5 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C54 C53 N5 113.2(14) . . ?
C54 C53 H53A 108.9 . . ?
N5 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
N5 C53 H53B 108.9 . . ?
H53A C53 H53B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
C2 N2 N3 C3 173.2(8) . . . . ?
Au1 N2 N3 C3 0.0(11) . . . . ?
N3 N2 C2 N1 163.5(9) . . . . ?
Au1 N2 C2 N1 -23.8(13) . . . . ?
N3 N2 C2 C21 -9.3(12) . . . . ?
Au1 N2 C2 C21 163.4(6) . . . . ?
C1 N1 C2 N2 15.0(17) . . . . ?
C1 N1 C2 C21 -171.8(10) . . . . ?
N2 C2 C21 C26 136.8(11) . . . . ?
N1 C2 C21 C26 -37.0(13) . . . . ?
N2 C2 C21 C22 -49.3(13) . . . . ?
N1 C2 C21 C22 137.0(9) . . . . ?
C2 N1 C1 N5 -171.9(9) . . . . ?
C2 N1 C1 S1 14.2(16) . . . . ?
C51 N5 C1 N1 5.7(18) . . . . ?
C53 N5 C1 N1 -177.6(10) . . . . ?
C51 N5 C1 S1 -179.7(13) . . . . ?
C53 N5 C1 S1 -3.0(14) . . . . ?
Au1 S1 C1 N1 -23.4(10) . . . . ?
Au1 S1 C1 N5 162.7(7) . . . . ?
N2 N3 C3 N4 -180.0(8) . . . . ?
N2 N3 C3 S2 -1.9(13) . . . . ?
C41 N4 C3 N3 4.2(15) . . . . ?
C42 N4 C3 N3 -178.9(10) . . . . ?
C41 N4 C3 S2 -174.1(9) . . . . ?
C42 N4 C3 S2 2.8(14) . . . . ?
Au1 S2 C3 N3 2.4(9) . . . . ?
Au1 S2 C3 N4 -179.5(7) . . . . ?
C22 C21 C26 C25 6.2(18) . . . . ?
C2 C21 C26 C25 -179.5(11) . . . . ?
C21 C26 C25 C24 -7(2) . . . . ?
C26 C25 C24 C23 4(2) . . . . ?
C25 C24 C23 C22 0(2) . . . . ?
C26 C21 C22 C23 -3.1(16) . . . . ?
C2 C21 C22 C23 -177.3(9) . . . . ?
C24 C23 C22 C21 0.2(18) . . . . ?
C15 C14 C19 C18 3.7(16) . . . . ?
Au1 C14 C19 C18 174.7(9) . . . . ?
C15 C14 C19 C20 -167.7(11) . . . . ?
Au1 C14 C19 C20 3.3(16) . . . . ?
C14 C19 C18 C17 0(2) . . . . ?
C20 C19 C18 C17 171.5(12) . . . . ?
C19 C18 C17 C16 -3(2) . . . . ?
C18 C17 C16 C15 2.5(19) . . . . ?
C17 C16 C15 C14 1(2) . . . . ?
C19 C14 C15 C16 -4.2(17) . . . . ?
Au1 C14 C15 C16 -175.7(10) . . . . ?
C18 C19 C20 N6 74.9(14) . . . . ?
C14 C19 C20 N6 -113.6(11) . . . . ?
C19 C20 N6 C62 -173.9(11) . . . . ?
C19 C20 N6 C61 62.2(14) . . . . ?
C1 N5 C51 C52 -86.8(17) . . . . ?
C53 N5 C51 C52 96.3(17) . . . . ?
C1 N5 C53 C54 -89.5(16) . . . . ?
C51 N5 C53 C54 87.4(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6 O1 0.98 1.86 2.797(13) 159.7 3_566

_refine_diff_density_max         2.906
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.176

_shelxl_version_number           2014-1

