# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_alb328_2g
_database_code_depnum_ccdc_archive 'CCDC 1481151'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H13 Au Cl N3'
_chemical_formula_sum            'C7 H13 Au Cl N3'
_chemical_formula_weight         371.62

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.66636(6)
_cell_length_b                   13.6052(2)
_cell_length_c                   13.6584(2)
_cell_angle_alpha                82.2181(9)
_cell_angle_beta                 78.8756(9)
_cell_angle_gamma                87.9581(8)
_cell_volume                     1023.61(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32016
_cell_measurement_theta_min      3.2160
_cell_measurement_theta_max      32.7050

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3838
_exptl_crystal_size_mid          0.1745
_exptl_crystal_size_min          0.0991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    14.586
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_T_max  0.335
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65960
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         32.98
_reflns_number_total             7351
_reflns_number_gt                6687
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0187P)²+0.3635P] 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         7351
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0460
_refine_ls_wR_factor_gt          0.0440
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.700584(15) 0.632175(6) 0.474498(7) 0.01307(3) Uani 1 1 d . . .
Cl1 Cl 0.82821(11) 0.70959(4) 0.31352(5) 0.01645(11) Uani 1 1 d . . .
C1 C 0.5953(4) 0.55612(17) 0.60968(19) 0.0151(4) Uani 1 1 d . . .
C2 C 0.7036(4) 0.47794(18) 0.66088(19) 0.0163(4) Uani 1 1 d . . .
H2 H 0.8563 0.4492 0.6383 0.020 Uiso 1 1 calc R . .
N1 N 0.5525(3) 0.45014(15) 0.74860(16) 0.0154(4) Uani 1 1 d . . .
C3 C 0.5863(4) 0.37018(18) 0.82849(19) 0.0188(5) Uani 1 1 d . . .
H3A H 0.6662 0.3129 0.7977 0.023 Uiso 1 1 calc R . .
H3B H 0.4273 0.3483 0.8680 0.023 Uiso 1 1 calc R . .
C4 C 0.7372(5) 0.40332(18) 0.89841(19) 0.0193(5) Uani 1 1 d . . .
H4A H 0.6526 0.4579 0.9325 0.023 Uiso 1 1 calc R . .
H4B H 0.8926 0.4290 0.8585 0.023 Uiso 1 1 calc R . .
C5 C 0.7840(5) 0.3183(2) 0.9771(2) 0.0253(5) Uani 1 1 d . . .
H5A H 0.8637 0.2629 0.9428 0.030 Uiso 1 1 calc R . .
H5B H 0.6284 0.2939 1.0181 0.030 Uiso 1 1 calc R . .
C6 C 0.9414(5) 0.3491(2) 1.0463(2) 0.0293(6) Uani 1 1 d . . .
H6A H 1.0954 0.3736 1.0061 0.044 Uiso 1 1 calc R . .
H6B H 0.9703 0.2918 1.0944 0.044 Uiso 1 1 calc R . .
H6C H 0.8598 0.4017 1.0829 0.044 Uiso 1 1 calc R . .
N2 N 0.3530(4) 0.50419(15) 0.75881(16) 0.0160(4) Uani 1 1 d . . .
N3 N 0.3819(3) 0.56665(15) 0.67398(16) 0.0153(4) Uani 1 1 d . . .
C7 C 0.1914(4) 0.63970(18) 0.6599(2) 0.0195(5) Uani 1 1 d . . .
H7A H 0.1307 0.6307 0.5993 0.029 Uiso 1 1 calc R . .
H7B H 0.2560 0.7067 0.6525 0.029 Uiso 1 1 calc R . .
H7C H 0.0599 0.6306 0.7185 0.029 Uiso 1 1 calc R . .
Au2 Au 0.755513(15) 0.838811(6) 0.590234(7) 0.01352(3) Uani 1 1 d . . .
Cl2 Cl 0.63192(11) 0.76487(5) 0.75231(5) 0.01900(11) Uani 1 1 d . . .
C8 C 0.8659(4) 0.90853(17) 0.45253(18) 0.0120(4) Uani 1 1 d . . .
C9 C 0.7663(4) 0.98130(17) 0.39118(18) 0.0159(4) Uani 1 1 d . . .
H9 H 0.6126 1.0117 0.4074 0.019 Uiso 1 1 calc R . .
N4 N 0.9267(4) 1.00132(15) 0.30424(16) 0.0152(4) Uani 1 1 d . . .
C10 C 0.9006(5) 1.06930(17) 0.21375(19) 0.0180(5) Uani 1 1 d . . .
H10A H 1.0612 1.0832 0.1712 0.022 Uiso 1 1 calc R . .
H10B H 0.8299 1.1329 0.2337 0.022 Uiso 1 1 calc R . .
C11 C 0.7409(4) 1.02561(17) 0.15323(19) 0.0174(5) Uani 1 1 d . . .
H11A H 0.5787 1.0147 0.1953 0.021 Uiso 1 1 calc R . .
H11B H 0.7244 1.0743 0.0941 0.021 Uiso 1 1 calc R . .
C12 C 0.8354(5) 0.92839(18) 0.11710(19) 0.0192(5) Uani 1 1 d . . .
H12A H 0.8511 0.8793 0.1760 0.023 Uiso 1 1 calc R . .
H12B H 0.9974 0.9390 0.0747 0.023 Uiso 1 1 calc R . .
C13 C 0.6707(5) 0.8869(2) 0.0565(2) 0.0258(6) Uani 1 1 d . . .
H13A H 0.6596 0.9341 -0.0033 0.039 Uiso 1 1 calc R . .
H13B H 0.5102 0.8761 0.0982 0.039 Uiso 1 1 calc R . .
H13C H 0.7369 0.8237 0.0358 0.039 Uiso 1 1 calc R . .
N5 N 1.1278(4) 0.94775(15) 0.30340(16) 0.0157(4) Uani 1 1 d . . .
N6 N 1.0862(3) 0.89268(15) 0.39272(15) 0.0143(4) Uani 1 1 d . . .
C14 C 1.2707(4) 0.82021(18) 0.4166(2) 0.0193(5) Uani 1 1 d . . .
H14A H 1.3236 0.8341 0.4775 0.029 Uiso 1 1 calc R . .
H14B H 1.4082 0.8247 0.3604 0.029 Uiso 1 1 calc R . .
H14C H 1.2039 0.7533 0.4279 0.029 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.984(2) . ?
Au1 Cl1 2.2978(6) . ?
C1 N3 1.366(3) . ?
C1 C2 1.384(3) . ?
C2 N1 1.348(3) . ?
C2 H2 0.9500 . ?
N1 N2 1.321(3) . ?
N1 C3 1.468(3) . ?
C3 C4 1.518(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.522(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N2 N3 1.327(3) . ?
N3 C7 1.464(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Au2 C8 1.983(2) . ?
Au2 Cl2 2.2917(6) . ?
C8 N6 1.381(3) . ?
C8 C9 1.385(3) . ?
C9 N4 1.351(3) . ?
C9 H9 0.9500 . ?
N4 N5 1.330(3) . ?
N4 C10 1.468(3) . ?
C10 C11 1.522(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.518(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.529(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N5 N6 1.326(3) . ?
N6 C14 1.464(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl1 175.90(7) . . ?
N3 C1 C2 102.3(2) . . ?
N3 C1 Au1 126.62(17) . . ?
C2 C1 Au1 130.98(19) . . ?
N1 C2 C1 107.4(2) . . ?
N1 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
N2 N1 C2 112.36(19) . . ?
N2 N1 C3 119.7(2) . . ?
C2 N1 C3 127.9(2) . . ?
N1 C3 C4 111.8(2) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 111.4(2) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 112.3(2) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 N2 N3 103.39(19) . . ?
N2 N3 C1 114.54(19) . . ?
N2 N3 C7 118.3(2) . . ?
C1 N3 C7 127.1(2) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 Au2 Cl2 177.29(6) . . ?
N6 C8 C9 101.5(2) . . ?
N6 C8 Au2 124.43(16) . . ?
C9 C8 Au2 134.01(18) . . ?
N4 C9 C8 107.7(2) . . ?
N4 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
N5 N4 C9 112.67(19) . . ?
N5 N4 C10 118.7(2) . . ?
C9 N4 C10 128.6(2) . . ?
N4 C10 C11 111.4(2) . . ?
N4 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N4 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 113.72(19) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 112.2(2) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 N5 N4 102.72(19) . . ?
N5 N6 C8 115.31(19) . . ?
N5 N6 C14 117.8(2) . . ?
C8 N6 C14 126.9(2) . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
N3 C1 C2 N1 -0.6(3) . . . . ?
Au1 C1 C2 N1 -177.33(18) . . . . ?
C1 C2 N1 N2 0.0(3) . . . . ?
C1 C2 N1 C3 179.7(2) . . . . ?
N2 N1 C3 C4 -97.5(3) . . . . ?
C2 N1 C3 C4 82.9(3) . . . . ?
N1 C3 C4 C5 -176.6(2) . . . . ?
C3 C4 C5 C6 178.3(2) . . . . ?
C2 N1 N2 N3 0.6(3) . . . . ?
C3 N1 N2 N3 -179.1(2) . . . . ?
N1 N2 N3 C1 -1.1(3) . . . . ?
N1 N2 N3 C7 -179.4(2) . . . . ?
C2 C1 N3 N2 1.1(3) . . . . ?
Au1 C1 N3 N2 177.97(17) . . . . ?
C2 C1 N3 C7 179.3(2) . . . . ?
Au1 C1 N3 C7 -3.8(4) . . . . ?
N6 C8 C9 N4 0.3(2) . . . . ?
Au2 C8 C9 N4 179.32(18) . . . . ?
C8 C9 N4 N5 -0.6(3) . . . . ?
C8 C9 N4 C10 176.8(2) . . . . ?
N5 N4 C10 C11 101.6(2) . . . . ?
C9 N4 C10 C11 -75.6(3) . . . . ?
N4 C10 C11 C12 -60.0(3) . . . . ?
C10 C11 C12 C13 -179.9(2) . . . . ?
C9 N4 N5 N6 0.6(2) . . . . ?
C10 N4 N5 N6 -177.04(19) . . . . ?
N4 N5 N6 C8 -0.4(3) . . . . ?
N4 N5 N6 C14 177.63(19) . . . . ?
C9 C8 N6 N5 0.1(3) . . . . ?
Au2 C8 N6 N5 -179.06(15) . . . . ?
C9 C8 N6 C14 -177.8(2) . . . . ?
Au2 C8 N6 C14 3.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.167
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Dichloromethane
####################################################################### 
# 
# 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_alb330_2b
_database_code_depnum_ccdc_archive 'CCDC 1481152'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H21 Au Cl N3 O2'
_chemical_formula_sum            'C12 H21 Au Cl N3 O2'
_chemical_formula_weight         471.73

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   13.0817(2)
_cell_length_b                   9.70652(12)
_cell_length_c                   12.2839(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1394(13)
_cell_angle_gamma                90.00
_cell_volume                     1535.42(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12121
_cell_measurement_theta_min      3.7960
_cell_measurement_theta_max      32.7830

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2456
_exptl_crystal_size_mid          0.1841
_exptl_crystal_size_min          0.1412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    9.757
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_T_max  0.353
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21706
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         32.74
_reflns_number_total             5327
_reflns_number_gt                4828
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0164P)²+0.5192P] 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         5327
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0466
_refine_ls_wR_factor_gt          0.0446
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.717985(6) 0.472472(8) 0.504420(7) 0.01054(3) Uani 1 1 d . . .
Cl Cl 0.71794(5) 0.25897(6) 0.42516(6) 0.01839(12) Uani 1 1 d . . .
C1 C 0.72220(17) 0.6567(2) 0.5772(2) 0.0111(4) Uani 1 1 d . . .
C2 C 0.79123(17) 0.7668(2) 0.5869(2) 0.0108(4) Uani 1 1 d . . .
C3 C 0.88599(17) 0.7912(2) 0.5341(2) 0.0117(4) Uani 1 1 d . . .
C4 C 0.86598(19) 0.9045(3) 0.4472(2) 0.0167(5) Uani 1 1 d . . .
H4A H 0.8482 0.9902 0.4818 0.025 Uiso 1 1 calc R . .
H4B H 0.8083 0.8775 0.3890 0.025 Uiso 1 1 calc R . .
H4C H 0.9285 0.9189 0.4150 0.025 Uiso 1 1 calc R . .
C5 C 0.92296(19) 0.6618(2) 0.4831(2) 0.0176(5) Uani 1 1 d . . .
H5A H 0.9911 0.6790 0.4629 0.026 Uiso 1 1 calc R . .
H5B H 0.8731 0.6369 0.4168 0.026 Uiso 1 1 calc R . .
H5C H 0.9286 0.5862 0.5367 0.026 Uiso 1 1 calc R . .
O1 O 0.97134(12) 0.84708(16) 0.61623(14) 0.0118(3) Uani 1 1 d . . .
O2 O 0.97772(14) 0.66084(17) 0.72713(16) 0.0194(4) Uani 1 1 d . . .
C6 C 1.01290(17) 0.7699(2) 0.7045(2) 0.0127(4) Uani 1 1 d . . .
C7 C 1.10746(17) 0.8382(2) 0.7688(2) 0.0152(5) Uani 1 1 d . . .
H7A H 1.1654 0.8293 0.7284 0.023 Uiso 1 1 calc R . .
H7B H 1.1259 0.7940 0.8414 0.023 Uiso 1 1 calc R . .
H7C H 1.0929 0.9360 0.7787 0.023 Uiso 1 1 calc R . .
N1 N 0.64833(14) 0.69940(19) 0.63535(17) 0.0113(4) Uani 1 1 d . . .
C8 C 0.55541(17) 0.6230(2) 0.6540(2) 0.0140(5) Uani 1 1 d . . .
H8A H 0.5309 0.5633 0.5894 0.017 Uiso 1 1 calc R . .
H8B H 0.4994 0.6894 0.6607 0.017 Uiso 1 1 calc R . .
C9 C 0.5770(2) 0.5345(2) 0.7580(2) 0.0186(5) Uani 1 1 d . . .
H9A H 0.5214 0.4646 0.7543 0.022 Uiso 1 1 calc R . .
H9B H 0.6434 0.4850 0.7594 0.022 Uiso 1 1 calc R . .
C10 C 0.5834(2) 0.6152(3) 0.8652(2) 0.0216(6) Uani 1 1 d . . .
H10A H 0.6274 0.6976 0.8621 0.026 Uiso 1 1 calc R . .
H10B H 0.6170 0.5572 0.9276 0.026 Uiso 1 1 calc R . .
C11 C 0.4772(2) 0.6609(3) 0.8866(3) 0.0260(6) Uani 1 1 d . . .
H11A H 0.4427 0.7166 0.8243 0.039 Uiso 1 1 calc R . .
H11B H 0.4858 0.7159 0.9545 0.039 Uiso 1 1 calc R . .
H11C H 0.4347 0.5796 0.8948 0.039 Uiso 1 1 calc R . .
N2 N 0.66494(15) 0.8243(2) 0.67989(17) 0.0127(4) Uani 1 1 d . . .
N3 N 0.75238(14) 0.8643(2) 0.64891(17) 0.0120(4) Uani 1 1 d . . .
C12 C 0.7886(2) 1.0043(2) 0.6820(2) 0.0165(5) Uani 1 1 d . . .
H12A H 0.8647 1.0056 0.6981 0.025 Uiso 1 1 calc R . .
H12B H 0.7614 1.0316 0.7483 0.025 Uiso 1 1 calc R . .
H12C H 0.7638 1.0688 0.6218 0.025 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au C1 1.995(2) . ?
Au Cl 2.2896(6) . ?
C1 N1 1.364(3) . ?
C1 C2 1.391(3) . ?
C2 N3 1.368(3) . ?
C2 C3 1.515(3) . ?
C3 O1 1.470(3) . ?
C3 C5 1.520(3) . ?
C3 C4 1.523(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O1 C6 1.351(3) . ?
O2 C6 1.206(3) . ?
C6 C7 1.500(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N1 N2 1.332(3) . ?
N1 C8 1.476(3) . ?
C8 C9 1.524(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.525(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N2 N3 1.326(3) . ?
N3 C12 1.472(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au Cl 178.08(7) . . ?
N1 C1 C2 103.33(19) . . ?
N1 C1 Au 122.74(16) . . ?
C2 C1 Au 133.92(17) . . ?
N3 C2 C1 106.28(19) . . ?
N3 C2 C3 122.87(19) . . ?
C1 C2 C3 130.6(2) . . ?
O1 C3 C2 110.09(19) . . ?
O1 C3 C5 109.24(18) . . ?
C2 C3 C5 113.03(19) . . ?
O1 C3 C4 103.31(18) . . ?
C2 C3 C4 111.09(19) . . ?
C5 C3 C4 109.6(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O1 C3 119.71(17) . . ?
O2 C6 O1 123.8(2) . . ?
O2 C6 C7 125.4(2) . . ?
O1 C6 C7 110.82(19) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 N1 C1 114.36(18) . . ?
N2 N1 C8 118.20(18) . . ?
C1 N1 C8 127.44(19) . . ?
N1 C8 C9 112.2(2) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 114.1(2) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 112.8(2) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 N2 N1 103.60(18) . . ?
N2 N3 C2 112.42(18) . . ?
N2 N3 C12 116.27(19) . . ?
C2 N3 C12 131.3(2) . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
N1 C1 C2 N3 -0.3(2) . . . . ?
Au C1 C2 N3 -178.90(19) . . . . ?
N1 C1 C2 C3 -174.5(2) . . . . ?
Au C1 C2 C3 6.9(4) . . . . ?
N3 C2 C3 O1 49.5(3) . . . . ?
C1 C2 C3 O1 -137.1(2) . . . . ?
N3 C2 C3 C5 172.0(2) . . . . ?
C1 C2 C3 C5 -14.6(4) . . . . ?
N3 C2 C3 C4 -64.3(3) . . . . ?
C1 C2 C3 C4 109.1(3) . . . . ?
C2 C3 O1 C6 64.1(2) . . . . ?
C5 C3 O1 C6 -60.6(3) . . . . ?
C4 C3 O1 C6 -177.17(19) . . . . ?
C3 O1 C6 O2 -7.7(3) . . . . ?
C3 O1 C6 C7 172.30(18) . . . . ?
C2 C1 N1 N2 -0.1(3) . . . . ?
Au C1 N1 N2 178.77(16) . . . . ?
C2 C1 N1 C8 -179.5(2) . . . . ?
Au C1 N1 C8 -0.7(3) . . . . ?
N2 N1 C8 C9 -89.8(3) . . . . ?
C1 N1 C8 C9 89.6(3) . . . . ?
N1 C8 C9 C10 76.4(3) . . . . ?
C8 C9 C10 C11 75.0(3) . . . . ?
C1 N1 N2 N3 0.4(3) . . . . ?
C8 N1 N2 N3 179.9(2) . . . . ?
N1 N2 N3 C2 -0.5(3) . . . . ?
N1 N2 N3 C12 177.2(2) . . . . ?
C1 C2 N3 N2 0.5(3) . . . . ?
C3 C2 N3 N2 175.3(2) . . . . ?
C1 C2 N3 C12 -176.8(2) . . . . ?
C3 C2 N3 C12 -2.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.848
_refine_diff_density_min         -2.385
_refine_diff_density_rms         0.154
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'DIchloromethane / Diethylether'
####################################################################### 
# 
# 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_alb351_3b
_database_code_depnum_ccdc_archive 'CCDC 1481153'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H36 Au N3 P, C F3 O3 S'
_chemical_formula_sum            'C30 H36 Au F3 N3 O3 P S'
_chemical_formula_weight         803.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0044(2)
_cell_length_b                   11.9604(3)
_cell_length_c                   15.0383(3)
_cell_angle_alpha                89.133(2)
_cell_angle_beta                 81.768(2)
_cell_angle_gamma                86.780(2)
_cell_volume                     1600.31(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14381
_cell_measurement_theta_min      3.0940
_cell_measurement_theta_max      29.3750

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1619
_exptl_crystal_size_mid          0.1374
_exptl_crystal_size_min          0.1310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    4.764
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30102
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         29.66
_reflns_number_total             7972
_reflns_number_gt                7487
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0350P)²+1.5941P] 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         7972
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.626835(13) 0.136224(9) 0.216770(7) 0.02116(5) Uani 1 1 d . . .
C1 C 0.6904(4) 0.2977(3) 0.2003(2) 0.0195(6) Uani 1 1 d . . .
C2 C 0.7707(4) 0.3562(3) 0.1315(2) 0.0211(6) Uani 1 1 d . . .
C3 C 0.8626(4) 0.3220(3) 0.0448(2) 0.0242(7) Uani 1 1 d . . .
H3A H 0.9693 0.3343 0.0486 0.029 Uiso 1 1 calc R . .
H3B H 0.8318 0.3713 -0.0035 0.029 Uiso 1 1 calc R . .
C4 C 0.8504(4) 0.2007(3) 0.0185(2) 0.0276(7) Uani 1 1 d . . .
H4A H 0.7435 0.1858 0.0179 0.033 Uiso 1 1 calc R . .
H4B H 0.8895 0.1502 0.0636 0.033 Uiso 1 1 calc R . .
C5 C 0.9391(5) 0.1767(4) -0.0740(3) 0.0353(9) Uani 1 1 d . . .
H5A H 0.9097 0.2344 -0.1170 0.042 Uiso 1 1 calc R . .
H5B H 1.0475 0.1820 -0.0709 0.042 Uiso 1 1 calc R . .
C6 C 0.9133(5) 0.0620(4) -0.1083(3) 0.0450(10) Uani 1 1 d . . .
H6A H 0.9767 0.0491 -0.1663 0.067 Uiso 1 1 calc R . .
H6B H 0.8074 0.0582 -0.1159 0.067 Uiso 1 1 calc R . .
H6C H 0.9392 0.0047 -0.0651 0.067 Uiso 1 1 calc R . .
N1 N 0.6385(3) 0.3788(2) 0.26121(18) 0.0210(5) Uani 1 1 d . . .
C7 C 0.5525(4) 0.3636(3) 0.3512(2) 0.0257(7) Uani 1 1 d . . .
H7A H 0.4691 0.3143 0.3471 0.031 Uiso 1 1 calc R . .
H7B H 0.5085 0.4370 0.3745 0.031 Uiso 1 1 calc R . .
C8 C 0.6534(4) 0.3121(3) 0.4155(2) 0.0281(7) Uani 1 1 d . . .
H8A H 0.6987 0.2398 0.3907 0.034 Uiso 1 1 calc R . .
H8B H 0.5910 0.2964 0.4736 0.034 Uiso 1 1 calc R . .
C9 C 0.7792(4) 0.3862(3) 0.4323(2) 0.0284(7) Uani 1 1 d . . .
H9A H 0.8368 0.4073 0.3740 0.034 Uiso 1 1 calc R . .
H9B H 0.7344 0.4558 0.4623 0.034 Uiso 1 1 calc R . .
C10 C 0.8852(4) 0.3283(3) 0.4902(2) 0.0326(8) Uani 1 1 d . . .
H10A H 0.8284 0.3061 0.5476 0.049 Uiso 1 1 calc R . .
H10B H 0.9616 0.3796 0.5011 0.049 Uiso 1 1 calc R . .
H10C H 0.9342 0.2616 0.4592 0.049 Uiso 1 1 calc R . .
N2 N 0.6791(3) 0.4808(2) 0.23746(18) 0.0227(6) Uani 1 1 d . . .
N3 N 0.7590(3) 0.4647(2) 0.15726(18) 0.0214(5) Uani 1 1 d . . .
C11 C 0.8307(4) 0.5593(3) 0.1090(2) 0.0276(7) Uani 1 1 d . . .
H11A H 0.7920 0.6293 0.1391 0.041 Uiso 1 1 calc R . .
H11B H 0.8084 0.5613 0.0471 0.041 Uiso 1 1 calc R . .
H11C H 0.9397 0.5507 0.1086 0.041 Uiso 1 1 calc R . .
P P 0.52712(9) -0.03416(7) 0.24455(5) 0.02014(16) Uani 1 1 d . . .
C12 C 0.3296(4) -0.0111(3) 0.2907(2) 0.0217(6) Uani 1 1 d . . .
C13 C 0.2562(4) 0.0913(3) 0.2729(2) 0.0239(7) Uani 1 1 d . . .
H13 H 0.3103 0.1469 0.2384 0.029 Uiso 1 1 calc R . .
C14 C 0.1057(4) 0.1124(3) 0.3052(2) 0.0290(7) Uani 1 1 d . . .
H14 H 0.0570 0.1824 0.2930 0.035 Uiso 1 1 calc R . .
C15 C 0.0261(4) 0.0316(3) 0.3551(3) 0.0315(8) Uani 1 1 d . . .
H15 H -0.0776 0.0456 0.3766 0.038 Uiso 1 1 calc R . .
C16 C 0.0982(4) -0.0706(3) 0.3737(3) 0.0316(8) Uani 1 1 d . . .
H16 H 0.0435 -0.1259 0.4082 0.038 Uiso 1 1 calc R . .
C17 C 0.2492(4) -0.0915(3) 0.3421(2) 0.0263(7) Uani 1 1 d . . .
H17 H 0.2981 -0.1609 0.3555 0.032 Uiso 1 1 calc R . .
C18 C 0.6087(3) -0.1166(3) 0.3301(2) 0.0204(6) Uani 1 1 d . . .
C19 C 0.6276(4) -0.0617(3) 0.4087(2) 0.0258(7) Uani 1 1 d . . .
H19 H 0.5981 0.0155 0.4154 0.031 Uiso 1 1 calc R . .
C20 C 0.6890(4) -0.1187(3) 0.4773(2) 0.0302(8) Uani 1 1 d . . .
H20 H 0.7004 -0.0809 0.5308 0.036 Uiso 1 1 calc R . .
C21 C 0.7335(4) -0.2313(3) 0.4667(2) 0.0305(8) Uani 1 1 d . . .
H21 H 0.7745 -0.2711 0.5134 0.037 Uiso 1 1 calc R . .
C22 C 0.7184(5) -0.2853(3) 0.3889(3) 0.0356(9) Uani 1 1 d . . .
H22 H 0.7512 -0.3620 0.3816 0.043 Uiso 1 1 calc R . .
C23 C 0.6554(4) -0.2288(3) 0.3207(2) 0.0304(8) Uani 1 1 d . . .
H23 H 0.6443 -0.2672 0.2675 0.037 Uiso 1 1 calc R . .
C24 C 0.5349(4) -0.1252(3) 0.1486(2) 0.0239(7) Uani 1 1 d . . .
C25 C 0.4535(4) -0.2216(3) 0.1532(2) 0.0294(7) Uani 1 1 d . . .
H25 H 0.3891 -0.2388 0.2068 0.035 Uiso 1 1 calc R . .
C26 C 0.4663(4) -0.2923(3) 0.0801(3) 0.0323(8) Uani 1 1 d . . .
H26 H 0.4128 -0.3588 0.0843 0.039 Uiso 1 1 calc R . .
C27 C 0.5568(4) -0.2663(3) 0.0010(3) 0.0343(8) Uani 1 1 d . . .
H27 H 0.5644 -0.3144 -0.0494 0.041 Uiso 1 1 calc R . .
C28 C 0.6361(5) -0.1699(3) -0.0045(2) 0.0350(8) Uani 1 1 d . . .
H28 H 0.6979 -0.1521 -0.0589 0.042 Uiso 1 1 calc R . .
C29 C 0.6260(4) -0.0992(3) 0.0687(2) 0.0292(7) Uani 1 1 d . . .
H29 H 0.6810 -0.0334 0.0645 0.035 Uiso 1 1 calc R . .
O1 O 0.3207(3) 0.3500(2) 0.21007(17) 0.0313(5) Uani 1 1 d . . .
O2 O 0.2082(3) 0.4928(2) 0.11993(17) 0.0359(6) Uani 1 1 d . . .
O3 O 0.0493(3) 0.3712(2) 0.21735(19) 0.0386(6) Uani 1 1 d . . .
S S 0.19108(10) 0.42196(7) 0.19890(5) 0.02493(17) Uani 1 1 d . . .
C30 C 0.1818(4) 0.5208(3) 0.2911(2) 0.0331(8) Uani 1 1 d . . .
F1 F 0.0664(3) 0.5947(2) 0.29251(18) 0.0555(7) Uani 1 1 d . . .
F2 F 0.1679(3) 0.4670(2) 0.37019(15) 0.0428(6) Uani 1 1 d . . .
F3 F 0.3061(3) 0.57763(19) 0.28621(16) 0.0448(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au C1 2.046(3) . ?
Au P 2.2817(8) . ?
C1 N1 1.361(4) . ?
C1 C2 1.380(4) . ?
C2 N3 1.354(4) . ?
C2 C3 1.490(4) . ?
C3 C4 1.523(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.524(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.514(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N1 N2 1.322(4) . ?
N1 C7 1.474(4) . ?
C7 C8 1.519(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.528(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.514(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N2 N3 1.324(4) . ?
N3 C11 1.466(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
P C24 1.812(3) . ?
P C18 1.821(3) . ?
P C12 1.821(3) . ?
C12 C17 1.394(4) . ?
C12 C13 1.399(5) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.387(5) . ?
C18 C19 1.397(5) . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.395(5) . ?
C24 C25 1.396(5) . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
O1 S 1.439(3) . ?
O2 S 1.444(3) . ?
O3 S 1.434(3) . ?
S C30 1.825(4) . ?
C30 F1 1.323(5) . ?
C30 F3 1.334(4) . ?
C30 F2 1.338(4) . ?

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
C1 Au P 172.57(9) . . ?
N1 C1 C2 103.1(3) . . ?
N1 C1 Au 122.0(2) . . ?
C2 C1 Au 134.5(2) . . ?
N3 C2 C1 106.1(3) . . ?
N3 C2 C3 120.5(3) . . ?
C1 C2 C3 133.4(3) . . ?
C2 C3 C4 115.0(3) . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 C5 110.8(3) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 112.6(3) . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 N1 C1 114.9(3) . . ?
N2 N1 C7 117.8(3) . . ?
C1 N1 C7 127.2(3) . . ?
N1 C7 C8 110.6(3) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 113.7(3) . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 112.3(3) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 N2 N3 102.6(2) . . ?
N2 N3 C2 113.2(3) . . ?
N2 N3 C11 119.5(3) . . ?
C2 N3 C11 127.2(3) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C24 P C18 106.18(15) . . ?
C24 P C12 106.91(15) . . ?
C18 P C12 104.59(14) . . ?
C24 P Au 116.21(11) . . ?
C18 P Au 113.92(11) . . ?
C12 P Au 108.21(10) . . ?
C17 C12 C13 119.0(3) . . ?
C17 C12 P 122.6(3) . . ?
C13 C12 P 118.3(2) . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C12 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C23 C18 C19 118.7(3) . . ?
C23 C18 P 124.0(3) . . ?
C19 C18 P 117.3(2) . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 120.4(3) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C29 C24 C25 119.3(3) . . ?
C29 C24 P 119.3(3) . . ?
C25 C24 P 121.4(3) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
O3 S O1 115.52(16) . . ?
O3 S O2 114.82(17) . . ?
O1 S O2 115.00(16) . . ?
O3 S C30 102.63(18) . . ?
O1 S C30 102.92(17) . . ?
O2 S C30 103.36(17) . . ?
F1 C30 F3 107.7(3) . . ?
F1 C30 F2 107.9(3) . . ?
F3 C30 F2 106.4(3) . . ?
F1 C30 S 111.9(3) . . ?
F3 C30 S 112.1(3) . . ?
F2 C30 S 110.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N3 -0.1(3) . . . . ?
Au C1 C2 N3 172.6(2) . . . . ?
N1 C1 C2 C3 177.3(3) . . . . ?
Au C1 C2 C3 -10.0(6) . . . . ?
N3 C2 C3 C4 -172.7(3) . . . . ?
C1 C2 C3 C4 10.2(5) . . . . ?
C2 C3 C4 C5 175.8(3) . . . . ?
C3 C4 C5 C6 -172.3(3) . . . . ?
C2 C1 N1 N2 -0.4(4) . . . . ?
Au C1 N1 N2 -174.3(2) . . . . ?
C2 C1 N1 C7 -176.1(3) . . . . ?
Au C1 N1 C7 10.1(4) . . . . ?
N2 N1 C7 C8 -102.5(3) . . . . ?
C1 N1 C7 C8 73.0(4) . . . . ?
N1 C7 C8 C9 63.7(4) . . . . ?
C7 C8 C9 C10 -175.1(3) . . . . ?
C1 N1 N2 N3 0.8(3) . . . . ?
C7 N1 N2 N3 176.9(3) . . . . ?
N1 N2 N3 C2 -0.9(3) . . . . ?
N1 N2 N3 C11 -177.4(3) . . . . ?
C1 C2 N3 N2 0.7(4) . . . . ?
C3 C2 N3 N2 -177.2(3) . . . . ?
C1 C2 N3 C11 176.9(3) . . . . ?
C3 C2 N3 C11 -0.9(5) . . . . ?
C24 P C12 C17 76.3(3) . . . . ?
C18 P C12 C17 -36.0(3) . . . . ?
Au P C12 C17 -157.8(3) . . . . ?
C24 P C12 C13 -103.2(3) . . . . ?
C18 P C12 C13 144.4(3) . . . . ?
Au P C12 C13 22.7(3) . . . . ?
C17 C12 C13 C14 -0.6(5) . . . . ?
P C12 C13 C14 179.0(3) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C13 C14 C15 C16 0.8(6) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C15 C16 C17 C12 -0.6(6) . . . . ?
C13 C12 C17 C16 1.1(5) . . . . ?
P C12 C17 C16 -178.5(3) . . . . ?
C24 P C18 C23 -4.0(3) . . . . ?
C12 P C18 C23 108.9(3) . . . . ?
Au P C18 C23 -133.1(3) . . . . ?
C24 P C18 C19 174.6(3) . . . . ?
C12 P C18 C19 -72.5(3) . . . . ?
Au P C18 C19 45.4(3) . . . . ?
C23 C18 C19 C20 -1.4(5) . . . . ?
P C18 C19 C20 180.0(3) . . . . ?
C18 C19 C20 C21 0.7(5) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
C20 C21 C22 C23 -1.5(6) . . . . ?
C19 C18 C23 C22 0.6(5) . . . . ?
P C18 C23 C22 179.2(3) . . . . ?
C21 C22 C23 C18 0.8(6) . . . . ?
C18 P C24 C29 -114.6(3) . . . . ?
C12 P C24 C29 134.2(3) . . . . ?
Au P C24 C29 13.2(3) . . . . ?
C18 P C24 C25 64.4(3) . . . . ?
C12 P C24 C25 -46.8(3) . . . . ?
Au P C24 C25 -167.7(2) . . . . ?
C29 C24 C25 C26 1.7(5) . . . . ?
P C24 C25 C26 -177.3(3) . . . . ?
C24 C25 C26 C27 -1.8(6) . . . . ?
C25 C26 C27 C28 0.8(6) . . . . ?
C26 C27 C28 C29 0.2(6) . . . . ?
C27 C28 C29 C24 -0.2(6) . . . . ?
C25 C24 C29 C28 -0.8(5) . . . . ?
P C24 C29 C28 178.3(3) . . . . ?
O3 S C30 F1 -59.1(3) . . . . ?
O1 S C30 F1 -179.4(3) . . . . ?
O2 S C30 F1 60.6(3) . . . . ?
O3 S C30 F3 179.8(3) . . . . ?
O1 S C30 F3 59.6(3) . . . . ?
O2 S C30 F3 -60.5(3) . . . . ?
O3 S C30 F2 61.3(3) . . . . ?
O1 S C30 F2 -59.0(3) . . . . ?
O2 S C30 F2 -179.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.880
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         3.102
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.127
####################################################################### 
# 
# 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_rp333_2f
_database_code_depnum_ccdc_archive 'CCDC 1481154'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;

_audit_creation_date             2016-03-02T13:18:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C10 H19 Au Cl N3 O'
_chemical_formula_moiety         'C10 H19 Au Cl N3 O'
_chemical_formula_weight         429.7

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.4494(2)
_cell_length_b                   11.8071(3)
_cell_length_c                   15.6623(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.017(3)
_cell_angle_gamma                90
_cell_volume                     1377.59(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8829
_cell_measurement_theta_min      2.151
_cell_measurement_theta_max      29.403

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_F_000             816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0229
0 5 4 0.0798
-1 1 0 0.0836
1 -1 0 0.0836
1 1 0 0.0792
0 0 1 0.0229
1 -1 -1 0.0756
3 -9 18 0.0683
-1 -1 -1 0.0624
-1 1 -1 0.0712


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    10.858
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_T_max  0.626

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      173(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0965
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0167710943
_diffrn_orient_matrix_ub_12      -0.0125126616
_diffrn_orient_matrix_ub_13      0.0435588577
_diffrn_orient_matrix_ub_21      -0.0402366715
_diffrn_orient_matrix_ub_22      -0.0520747515
_diffrn_orient_matrix_ub_23      -0.0120311949
_diffrn_orient_matrix_ub_31      0.0846434767
_diffrn_orient_matrix_ub_32      -0.0272295902
_diffrn_orient_matrix_ub_33      0.0029241696
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_number            17191
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.725
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             3401
_reflns_number_gt                3207
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+7.4835P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3401
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.08
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.928
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.177

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.2577(10) 0.0759(5) 0.2843(4) 0.0213(14) Uani 1 1 d . . . . .
C2 C 0.2201(11) 0.1311(6) 0.2084(4) 0.0232(13) Uani 1 1 d . . . . .
C3 C 0.2268(12) 0.3434(5) 0.1685(4) 0.0298(15) Uani 1 1 d . . . . .
H3A H 0.1002 0.3575 0.1553 0.045 Uiso 1 1 calc R U . . .
H3B H 0.293 0.3296 0.1154 0.045 Uiso 1 1 calc R U . . .
H3C H 0.2775 0.4095 0.1976 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3487(11) 0.1565(7) 0.4281(5) 0.0315(17) Uani 1 1 d . . . . .
H4A H 0.2694 0.1011 0.4569 0.038 Uiso 1 1 calc R U . . .
H4B H 0.3304 0.2311 0.4556 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5454(12) 0.1200(10) 0.4401(7) 0.049(2) Uani 1 1 d . . . . .
H5A H 0.567 0.1072 0.5017 0.059 Uiso 1 1 calc R U . . .
H5B H 0.5633 0.0467 0.4106 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6797(15) 0.2001(11) 0.4086(8) 0.062(3) Uani 1 1 d . . . . .
H6A H 0.6695 0.2721 0.4407 0.074 Uiso 1 1 calc R U . . .
H6B H 0.6566 0.2164 0.3476 0.074 Uiso 1 1 calc R U . . .
C7 C 0.8719(14) 0.1524(13) 0.4189(8) 0.066(4) Uani 1 1 d . . . . .
H7A H 0.8865 0.1215 0.4765 0.098 Uiso 1 1 calc R U . . .
H7B H 0.9594 0.2132 0.4098 0.098 Uiso 1 1 calc R U . . .
H7C H 0.8917 0.0922 0.3768 0.098 Uiso 1 1 calc R U . . .
C8 C 0.1666(11) 0.0811(6) 0.1225(5) 0.0254(15) Uani 1 1 d . . . . .
C9 C 0.3298(11) 0.0421(8) 0.0763(5) 0.0350(19) Uani 1 1 d . . . . .
H9A H 0.2943 0.004 0.0233 0.052 Uiso 1 1 calc R U . . .
H9B H 0.3968 -0.0109 0.1124 0.052 Uiso 1 1 calc R U . . .
H9C H 0.4058 0.1074 0.0628 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0331(12) -0.0163(7) 0.1349(5) 0.0343(18) Uani 1 1 d . . . . .
H10A H -0.0735 0.0117 0.1649 0.051 Uiso 1 1 calc R U . . .
H10B H 0.0896 -0.0764 0.1687 0.051 Uiso 1 1 calc R U . . .
H10C H -0.0021 -0.0465 0.0791 0.051 Uiso 1 1 calc R U . . .
Au1 Au 0.27468(4) -0.08647(2) 0.31387(2) 0.02572(8) Uani 1 1 d . . . . .
Cl1 Cl 0.2985(3) -0.27548(16) 0.34382(14) 0.0425(5) Uani 1 1 d . . . . .
N1 N 0.2977(9) 0.1645(5) 0.3384(3) 0.0263(13) Uani 1 1 d . . . . .
N2 N 0.2892(10) 0.2661(6) 0.3026(4) 0.0406(16) Uani 1 1 d . . . . .
N3 N 0.2415(8) 0.2438(5) 0.2241(3) 0.0247(12) Uani 1 1 d . . . . .
O1 O 0.0852(8) 0.1670(5) 0.0696(4) 0.0329(12) Uani 1 1 d . . . . .
H1 H -0.0162 0.1839 0.0894 0.049 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.378(8) . ?
C1 C2 1.385(9) . ?
C1 Au1 1.976(6) . ?
C2 N3 1.364(8) . ?
C2 C8 1.522(9) . ?
C3 N3 1.468(8) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 N1 1.458(9) . ?
C4 C5 1.540(12) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.463(15) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C7 1.547(15) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 O1 1.443(9) . ?
C8 C9 1.488(11) . ?
C8 C10 1.533(11) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
Au1 Cl1 2.2873(19) . ?
N1 N2 1.326(9) . ?
N2 N3 1.305(8) . ?
O1 H1 0.84 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 102.3(6) . . ?
N1 C1 Au1 125.4(5) . . ?
C2 C1 Au1 132.1(5) . . ?
N3 C2 C1 106.3(6) . . ?
N3 C2 C8 124.7(6) . . ?
C1 C2 C8 129.1(6) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 112.5(7) . . ?
N1 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 115.4(9) . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 C7 111.2(10) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 106.4(6) . . ?
O1 C8 C2 110.2(6) . . ?
C9 C8 C2 109.6(7) . . ?
O1 C8 C10 109.1(6) . . ?
C9 C8 C10 111.0(7) . . ?
C2 C8 C10 110.3(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 Au1 Cl1 178.1(2) . . ?
N2 N1 C1 114.6(6) . . ?
N2 N1 C4 118.6(6) . . ?
C1 N1 C4 126.8(6) . . ?
N3 N2 N1 103.2(6) . . ?
N2 N3 C2 113.5(6) . . ?
N2 N3 C3 114.7(6) . . ?
C2 N3 C3 131.8(6) . . ?
C8 O1 H1 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
N1 C1 C2 N3 0.2(8) . . . . ?
Au1 C1 C2 N3 -175.0(6) . . . . ?
N1 C1 C2 C8 179.7(8) . . . . ?
Au1 C1 C2 C8 4.5(13) . . . . ?
N1 C4 C5 C6 65.0(12) . . . . ?
C4 C5 C6 C7 -176.6(10) . . . . ?
N3 C2 C8 O1 -19.1(11) . . . . ?
C1 C2 C8 O1 161.5(8) . . . . ?
N3 C2 C8 C9 97.7(9) . . . . ?
C1 C2 C8 C9 -81.7(10) . . . . ?
N3 C2 C8 C10 -139.7(8) . . . . ?
C1 C2 C8 C10 40.9(11) . . . . ?
C2 C1 N1 N2 -0.5(9) . . . . ?
Au1 C1 N1 N2 175.2(6) . . . . ?
C2 C1 N1 C4 -179.8(7) . . . . ?
Au1 C1 N1 C4 -4.1(11) . . . . ?
C5 C4 N1 N2 -101.9(9) . . . . ?
C5 C4 N1 C1 77.4(10) . . . . ?
C1 N1 N2 N3 0.5(9) . . . . ?
C4 N1 N2 N3 179.9(6) . . . . ?
N1 N2 N3 C2 -0.3(9) . . . . ?
N1 N2 N3 C3 -178.3(6) . . . . ?
C1 C2 N3 N2 0.0(9) . . . . ?
C8 C2 N3 N2 -179.5(7) . . . . ?
C1 C2 N3 C3 177.6(8) . . . . ?
C8 C2 N3 C3 -1.9(13) . . . . ?

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
O1 H1 Cl1 0.84 2.4 3.236(7) 175.4 2



# The following lines are used to test the character set of files sent by
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# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
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# END of CIF
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'DIchloromethane / Diethylether'
