# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ag(I)-NHC-2
_database_code_depnum_ccdc_archive 'CCDC 1562513'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C28 H24 Ag N4), (F6 P)'
_chemical_formula_sum            'C28 H24 Ag F6 N4 P'
_chemical_formula_weight         669.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
P P 0.1023 0.0942 '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/n'

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

_cell_length_a                   14.5412(2)
_cell_length_b                   24.2255(3)
_cell_length_c                   15.7374(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5947(6)
_cell_angle_gamma                90.00
_cell_volume                     5495.15(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    295
_cell_measurement_reflns_used    44680
_cell_measurement_theta_min      1.64
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_process_details   
'SORTAV (R.H. Blessing, Acta Crystallogr., 1995, A51, 33)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44680
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         27.50
_reflns_number_total             12565
_reflns_number_gt                9256
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'

_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)+(0.0941P)²+3.6177P] 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         12565
_refine_ls_number_parameters     725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1645
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1A Ag 0.84602(2) 0.285193(14) 0.496403(18) 0.06071(12) Uani 1 1 d . . .
C1A C 0.8547(3) 0.26934(16) 0.6271(2) 0.0529(8) Uani 1 1 d . . .
N1A N 0.8669(2) 0.30574(13) 0.69363(19) 0.0511(7) Uani 1 1 d . . .
N2A N 0.8518(2) 0.21911(13) 0.6658(2) 0.0525(7) Uani 1 1 d . . .
C2A C 0.8704(3) 0.27942(17) 0.7728(2) 0.0539(9) Uani 1 1 d . . .
C3A C 0.8598(3) 0.22488(17) 0.7555(2) 0.0534(9) Uani 1 1 d . . .
C4A C 0.8557(3) 0.17629(18) 0.8062(3) 0.0636(10) Uani 1 1 d . . .
H4A H 0.8590 0.1788 0.8655 0.076 Uiso 1 1 calc R . .
C5A C 0.8469(3) 0.12722(19) 0.7675(3) 0.0726(12) Uani 1 1 d . . .
H5A H 0.8445 0.0955 0.8004 0.087 Uiso 1 1 calc R . .
C6A C 0.8411(3) 0.1226(2) 0.6766(4) 0.0752(13) Uani 1 1 d . . .
H6A H 0.8355 0.0880 0.6511 0.090 Uiso 1 1 calc R . .
C7A C 0.8437(3) 0.16737(19) 0.6278(3) 0.0654(11) Uani 1 1 d . . .
H7A H 0.8401 0.1639 0.5686 0.078 Uiso 1 1 calc R . .
C8A C 0.8870(4) 0.3076(2) 0.8575(3) 0.0711(12) Uani 1 1 d . . .
H8A1 H 0.8307 0.3248 0.8695 0.107 Uiso 1 1 calc R . .
H8A2 H 0.9343 0.3352 0.8563 0.107 Uiso 1 1 calc R . .
H8A3 H 0.9069 0.2810 0.9013 0.107 Uiso 1 1 calc R . .
C9A C 0.8774(3) 0.36373(16) 0.6797(2) 0.0550(9) Uani 1 1 d . . .
C10A C 0.8219(3) 0.40096(18) 0.7163(3) 0.0633(10) Uani 1 1 d . . .
H10A H 0.7788 0.3888 0.7508 0.076 Uiso 1 1 calc R . .
C11A C 0.8321(4) 0.45645(19) 0.7005(3) 0.0735(12) Uani 1 1 d . . .
H11A H 0.7961 0.4820 0.7255 0.088 Uiso 1 1 calc R . .
C12A C 0.8945(4) 0.4745(2) 0.6484(3) 0.0776(13) Uani 1 1 d . . .
H12A H 0.8999 0.5120 0.6376 0.093 Uiso 1 1 calc R . .
C13A C 0.9488(4) 0.4372(2) 0.6125(3) 0.0764(12) Uani 1 1 d . . .
H13A H 0.9908 0.4494 0.5769 0.092 Uiso 1 1 calc R . .
C14A C 0.9412(3) 0.38146(19) 0.6291(3) 0.0662(10) Uani 1 1 d . . .
H14A H 0.9792 0.3562 0.6061 0.079 Uiso 1 1 calc R . .
C15A C 0.8497(3) 0.3003(2) 0.3664(3) 0.0639(10) Uani 1 1 d . . .
N3A N 0.8569(2) 0.26386(15) 0.3026(2) 0.0596(8) Uani 1 1 d . . .
N4A N 0.8438(2) 0.35025(16) 0.3255(2) 0.0645(9) Uani 1 1 d . . .
C16A C 0.8553(3) 0.2887(2) 0.2229(3) 0.0627(10) Uani 1 1 d . . .
C17A C 0.8447(3) 0.3441(2) 0.2380(3) 0.0661(11) Uani 1 1 d . . .
C18A C 0.8336(4) 0.3920(2) 0.1852(3) 0.0816(14) Uani 1 1 d . . .
H18A H 0.8305 0.3893 0.1259 0.098 Uiso 1 1 calc R . .
C19A C 0.8275(4) 0.4422(2) 0.2236(4) 0.0899(16) Uani 1 1 d . . .
H19A H 0.8198 0.4738 0.1899 0.108 Uiso 1 1 calc R . .
C20A C 0.8327(4) 0.4471(3) 0.3117(4) 0.0931(16) Uani 1 1 d . . .
H20A H 0.8304 0.4819 0.3360 0.112 Uiso 1 1 calc R . .
C21A C 0.8410(4) 0.4025(2) 0.3627(3) 0.0812(13) Uani 1 1 d . . .
H21A H 0.8447 0.4063 0.4218 0.097 Uiso 1 1 calc R . .
C22A C 0.8664(4) 0.2614(2) 0.1407(3) 0.0798(14) Uani 1 1 d . . .
H22A H 0.8077 0.2468 0.1154 0.120 Uiso 1 1 calc R . .
H22B H 0.9105 0.2319 0.1510 0.120 Uiso 1 1 calc R . .
H22C H 0.8881 0.2878 0.1025 0.120 Uiso 1 1 calc R . .
C23A C 0.8692(3) 0.20568(19) 0.3197(3) 0.0608(10) Uani 1 1 d . . .
C24A C 0.8210(3) 0.1676(2) 0.2656(3) 0.0708(11) Uani 1 1 d . . .
H24A H 0.7805 0.1791 0.2183 0.085 Uiso 1 1 calc R . .
C25A C 0.8342(4) 0.1116(2) 0.2832(4) 0.0875(15) Uani 1 1 d . . .
H25A H 0.8040 0.0854 0.2463 0.105 Uiso 1 1 calc R . .
C26A C 0.8919(5) 0.0949(3) 0.3553(4) 0.1011(19) Uani 1 1 d . . .
H26A H 0.8988 0.0575 0.3680 0.121 Uiso 1 1 calc R . .
C27A C 0.9392(4) 0.1333(3) 0.4086(4) 0.0959(18) Uani 1 1 d . . .
H27A H 0.9787 0.1219 0.4567 0.115 Uiso 1 1 calc R . .
C28A C 0.9282(3) 0.1882(2) 0.3907(3) 0.0787(13) Uani 1 1 d . . .
H28A H 0.9606 0.2140 0.4267 0.094 Uiso 1 1 calc R . .
Ag1B Ag 0.60792(2) 0.268776(12) 0.468038(18) 0.05555(11) Uani 1 1 d . . .
C1B C 0.5975(3) 0.32157(16) 0.3632(2) 0.0522(8) Uani 1 1 d . . .
N1B N 0.5887(2) 0.37712(13) 0.3645(2) 0.0543(7) Uani 1 1 d . . .
N2B N 0.5995(2) 0.30973(14) 0.27962(19) 0.0533(7) Uani 1 1 d . . .
C2B C 0.5858(3) 0.40079(17) 0.2842(3) 0.0605(10) Uani 1 1 d . . .
C3B C 0.5933(3) 0.35781(19) 0.2296(3) 0.0604(10) Uani 1 1 d . . .
C4B C 0.5936(3) 0.3525(2) 0.1395(3) 0.0756(13) Uani 1 1 d . . .
H4B H 0.5881 0.3835 0.1044 0.091 Uiso 1 1 calc R . .
C5B C 0.6018(4) 0.3025(3) 0.1065(3) 0.0845(15) Uani 1 1 d . . .
H5B H 0.6043 0.2990 0.0480 0.101 Uiso 1 1 calc R . .
C6B C 0.6069(3) 0.2540(2) 0.1583(3) 0.0774(13) Uani 1 1 d . . .
H6B H 0.6105 0.2195 0.1329 0.093 Uiso 1 1 calc R . .
C7B C 0.6066(3) 0.25764(19) 0.2433(3) 0.0639(10) Uani 1 1 d . . .
H7B H 0.6111 0.2261 0.2773 0.077 Uiso 1 1 calc R . .
C8B C 0.5733(4) 0.4606(2) 0.2631(4) 0.0909(16) Uani 1 1 d . . .
H8B1 H 0.5281 0.4647 0.2133 0.136 Uiso 1 1 calc R . .
H8B2 H 0.6314 0.4760 0.2519 0.136 Uiso 1 1 calc R . .
H8B3 H 0.5525 0.4795 0.3106 0.136 Uiso 1 1 calc R . .
C9B C 0.5829(3) 0.40646(17) 0.4428(3) 0.0578(9) Uani 1 1 d . . .
C10B C 0.6468(3) 0.4486(2) 0.4690(3) 0.0755(12) Uani 1 1 d . . .
H10B H 0.6908 0.4595 0.4345 0.091 Uiso 1 1 calc R . .
C11B C 0.6425(4) 0.4733(2) 0.5476(4) 0.0880(15) Uani 1 1 d . . .
H11B H 0.6843 0.5013 0.5658 0.106 Uiso 1 1 calc R . .
C12B C 0.5797(4) 0.4582(3) 0.5984(4) 0.0935(17) Uani 1 1 d . . .
H12B H 0.5796 0.4754 0.6512 0.112 Uiso 1 1 calc R . .
C13B C 0.5159(4) 0.4178(3) 0.5737(3) 0.0871(15) Uani 1 1 d . . .
H13B H 0.4729 0.4074 0.6096 0.105 Uiso 1 1 calc R . .
C14B C 0.5162(3) 0.3922(2) 0.4932(3) 0.0684(11) Uani 1 1 d . . .
H14B H 0.4715 0.3659 0.4743 0.082 Uiso 1 1 calc R . .
C15B C 0.6082(3) 0.21951(16) 0.5751(2) 0.0535(9) Uani 1 1 d . . .
N3B N 0.5993(2) 0.16337(13) 0.5824(2) 0.0558(8) Uani 1 1 d . . .
N4B N 0.6165(2) 0.23686(14) 0.6578(2) 0.0554(8) Uani 1 1 d . . .
C16B C 0.6014(3) 0.14670(18) 0.6673(3) 0.0608(10) Uani 1 1 d . . .
C17B C 0.6129(3) 0.1926(2) 0.7146(3) 0.0632(10) Uani 1 1 d . . .
C18B C 0.6209(3) 0.2049(3) 0.8047(3) 0.0787(14) Uani 1 1 d . . .
H18B H 0.6198 0.1765 0.8443 0.094 Uiso 1 1 calc R . .
C19B C 0.6300(4) 0.2570(3) 0.8316(3) 0.0912(17) Uani 1 1 d . . .
H19B H 0.6363 0.2647 0.8899 0.109 Uiso 1 1 calc R . .
C20B C 0.6303(4) 0.3014(2) 0.7709(3) 0.0844(14) Uani 1 1 d . . .
H20B H 0.6347 0.3376 0.7906 0.101 Uiso 1 1 calc R . .
C21B C 0.6242(3) 0.2915(2) 0.6868(3) 0.0691(11) Uani 1 1 d . . .
H21B H 0.6251 0.3205 0.6482 0.083 Uiso 1 1 calc R . .
C22B C 0.6020(4) 0.0882(2) 0.6960(3) 0.0841(15) Uani 1 1 d . . .
H22D H 0.6260 0.0861 0.7557 0.126 Uiso 1 1 calc R . .
H22E H 0.6405 0.0667 0.6633 0.126 Uiso 1 1 calc R . .
H22F H 0.5399 0.0739 0.6874 0.126 Uiso 1 1 calc R . .
C23B C 0.5827(3) 0.12822(16) 0.5088(3) 0.0557(9) Uani 1 1 d . . .
C24B C 0.5075(3) 0.09237(19) 0.4996(3) 0.0709(11) Uani 1 1 d . . .
H24B H 0.4692 0.0903 0.5424 0.085 Uiso 1 1 calc R . .
C25B C 0.4891(4) 0.05985(19) 0.4275(4) 0.0808(14) Uani 1 1 d . . .
H25B H 0.4395 0.0352 0.4221 0.097 Uiso 1 1 calc R . .
C26B C 0.5448(4) 0.0642(2) 0.3637(4) 0.0879(16) Uani 1 1 d . . .
H26B H 0.5320 0.0427 0.3146 0.105 Uiso 1 1 calc R . .
C27B C 0.6187(4) 0.0997(3) 0.3715(4) 0.0895(15) Uani 1 1 d . . .
H27B H 0.6548 0.1027 0.3271 0.107 Uiso 1 1 calc R . .
C28B C 0.6402(3) 0.1314(2) 0.4448(3) 0.0714(11) Uani 1 1 d . . .
H28B H 0.6920 0.1542 0.4512 0.086 Uiso 1 1 calc R . .
P1 P 1.19634(9) 0.38970(5) 0.52189(7) 0.0699(3) Uani 1 1 d . . .
F1 F 1.2118(5) 0.32670(18) 0.5099(3) 0.173(2) Uani 1 1 d . . .
F2 F 1.1760(5) 0.45182(16) 0.5322(3) 0.168(2) Uani 1 1 d . . .
F3 F 1.0954(3) 0.3809(3) 0.4798(2) 0.1443(18) Uani 1 1 d . . .
F4 F 1.1651(2) 0.37893(16) 0.61407(18) 0.1000(10) Uani 1 1 d . . .
F5 F 1.2268(3) 0.40039(15) 0.4309(2) 0.1059(11) Uani 1 1 d . . .
F6 F 1.2965(3) 0.3967(4) 0.5648(3) 0.206(3) Uani 1 1 d . . .
P2 P 0.80781(10) -0.03815(6) 0.55811(9) 0.0820(4) Uani 1 1 d . . .
F7 F 0.8929(5) -0.0095(4) 0.5926(7) 0.303(6) Uani 1 1 d . . .
F8 F 0.7915(10) 0.0064(9) 0.5062(11) 0.490(15) Uani 1 1 d . . .
F9 F 0.7477(5) -0.0055(4) 0.6074(7) 0.257(5) Uani 1 1 d . . .
F10 F 0.7238(5) -0.0663(6) 0.5271(11) 0.380(9) Uani 1 1 d . . .
F11 F 0.8583(8) -0.0575(6) 0.4924(9) 0.367(9) Uani 1 1 d . . .
F12 F 0.8266(11) -0.0830(7) 0.6051(14) 0.520(14) 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
Ag1A C1A 2.080(4) . ?
Ag1A C15A 2.086(4) . ?
C1A N1A 1.363(5) . ?
C1A N2A 1.364(5) . ?
N1A C2A 1.394(5) . ?
N1A C9A 1.433(5) . ?
N2A C7A 1.387(5) . ?
N2A C3A 1.408(5) . ?
C2A C3A 1.353(5) . ?
C2A C8A 1.489(5) . ?
C3A C4A 1.428(6) . ?
C4A C5A 1.334(7) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.427(7) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.332(7) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C9A C14A 1.368(6) . ?
C9A C10A 1.385(6) . ?
C10A C11A 1.378(6) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.372(7) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.371(7) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.384(6) . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9300 . ?
C15A N3A 1.353(6) . ?
C15A N4A 1.368(6) . ?
N3A C16A 1.389(5) . ?
N3A C23A 1.442(6) . ?
N4A C17A 1.387(6) . ?
N4A C21A 1.398(6) . ?
C16A C17A 1.374(7) . ?
C16A C22A 1.480(6) . ?
C17A C18A 1.425(7) . ?
C18A C19A 1.365(8) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.383(8) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.340(8) . ?
C20A H20A 0.9300 . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A C24A 1.382(6) . ?
C23A C28A 1.383(6) . ?
C24A C25A 1.392(7) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.379(8) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.375(8) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.363(8) . ?
C27A H27A 0.9300 . ?
C28A H28A 0.9300 . ?
Ag1B C15B 2.064(4) . ?
Ag1B C1B 2.077(4) . ?
C1B N2B 1.350(5) . ?
C1B N1B 1.352(5) . ?
N1B C2B 1.384(5) . ?
N1B C9B 1.433(5) . ?
N2B C7B 1.395(5) . ?
N2B C3B 1.402(5) . ?
C2B C3B 1.363(6) . ?
C2B C8B 1.492(6) . ?
C3B C4B 1.424(6) . ?
C4B C5B 1.330(8) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.426(8) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.341(6) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 0.9600 . ?
C9B C14B 1.377(6) . ?
C9B C10B 1.405(6) . ?
C10B C11B 1.383(7) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.341(8) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.369(8) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.412(7) . ?
C13B H13B 0.9300 . ?
C14B H14B 0.9300 . ?
C15B N4B 1.358(5) . ?
C15B N3B 1.373(5) . ?
N3B C16B 1.392(5) . ?
N3B C23B 1.432(5) . ?
N4B C21B 1.401(6) . ?
N4B C17B 1.403(5) . ?
C16B C17B 1.336(7) . ?
C16B C22B 1.488(6) . ?
C17B C18B 1.438(6) . ?
C18B C19B 1.332(8) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.439(8) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.337(7) . ?
C20B H20B 0.9300 . ?
C21B H21B 0.9300 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B C24B 1.389(6) . ?
C23B C28B 1.393(6) . ?
C24B C25B 1.377(7) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.375(8) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.370(8) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.386(7) . ?
C27B H27B 0.9300 . ?
C28B H28B 0.9300 . ?
P1 F6 1.531(4) . ?
P1 F3 1.543(4) . ?
P1 F2 1.546(4) . ?
P1 F1 1.558(4) . ?
P1 F5 1.575(3) . ?
P1 F4 1.598(3) . ?
P2 F12 1.323(8) . ?
P2 F8 1.355(10) . ?
P2 F11 1.425(6) . ?
P2 F10 1.427(7) . ?
P2 F7 1.459(6) . ?
P2 F9 1.473(6) . ?

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
C1A Ag1A C15A 175.07(16) . . ?
N1A C1A N2A 104.1(3) . . ?
N1A C1A Ag1A 128.7(3) . . ?
N2A C1A Ag1A 127.2(3) . . ?
C1A N1A C2A 112.1(3) . . ?
C1A N1A C9A 121.5(3) . . ?
C2A N1A C9A 126.4(3) . . ?
C1A N2A C7A 128.3(4) . . ?
C1A N2A C3A 110.8(3) . . ?
C7A N2A C3A 120.8(4) . . ?
C3A C2A N1A 106.1(3) . . ?
C3A C2A C8A 128.9(4) . . ?
N1A C2A C8A 124.9(4) . . ?
C2A C3A N2A 106.9(3) . . ?
C2A C3A C4A 134.8(4) . . ?
N2A C3A C4A 118.3(4) . . ?
C5A C4A C3A 119.2(4) . . ?
C5A C4A H4A 120.4 . . ?
C3A C4A H4A 120.4 . . ?
C4A C5A C6A 121.1(4) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C7A C6A C5A 120.8(4) . . ?
C7A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
C6A C7A N2A 119.6(4) . . ?
C6A C7A H7A 120.2 . . ?
N2A C7A H7A 120.2 . . ?
C2A C8A H8A1 109.5 . . ?
C2A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C2A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C14A C9A C10A 120.9(4) . . ?
C14A C9A N1A 119.4(4) . . ?
C10A C9A N1A 119.7(4) . . ?
C11A C10A C9A 118.6(4) . . ?
C11A C10A H10A 120.7 . . ?
C9A C10A H10A 120.7 . . ?
C12A C11A C10A 120.9(4) . . ?
C12A C11A H11A 119.5 . . ?
C10A C11A H11A 119.5 . . ?
C13A C12A C11A 119.9(4) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C14A 120.0(5) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C9A C14A C13A 119.6(4) . . ?
C9A C14A H14A 120.2 . . ?
C13A C14A H14A 120.2 . . ?
N3A C15A N4A 103.5(4) . . ?
N3A C15A Ag1A 128.9(3) . . ?
N4A C15A Ag1A 127.5(3) . . ?
C15A N3A C16A 113.2(4) . . ?
C15A N3A C23A 121.3(4) . . ?
C16A N3A C23A 125.4(4) . . ?
C15A N4A C17A 111.4(4) . . ?
C15A N4A C21A 127.4(4) . . ?
C17A N4A C21A 121.2(4) . . ?
C17A C16A N3A 104.9(4) . . ?
C17A C16A C22A 127.9(4) . . ?
N3A C16A C22A 127.2(4) . . ?
C16A C17A N4A 107.0(4) . . ?
C16A C17A C18A 134.5(5) . . ?
N4A C17A C18A 118.4(5) . . ?
C19A C18A C17A 118.4(5) . . ?
C19A C18A H18A 120.8 . . ?
C17A C18A H18A 120.8 . . ?
C18A C19A C20A 121.5(5) . . ?
C18A C19A H19A 119.3 . . ?
C20A C19A H19A 119.3 . . ?
C21A C20A C19A 121.3(6) . . ?
C21A C20A H20A 119.3 . . ?
C19A C20A H20A 119.3 . . ?
C20A C21A N4A 118.9(5) . . ?
C20A C21A H21A 120.5 . . ?
N4A C21A H21A 120.5 . . ?
C16A C22A H22A 109.5 . . ?
C16A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C16A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A C28A 120.2(5) . . ?
C24A C23A N3A 119.9(4) . . ?
C28A C23A N3A 120.0(4) . . ?
C23A C24A C25A 118.9(4) . . ?
C23A C24A H24A 120.6 . . ?
C25A C24A H24A 120.6 . . ?
C26A C25A C24A 120.1(5) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C27A C26A C25A 120.2(6) . . ?
C27A C26A H26A 119.9 . . ?
C25A C26A H26A 119.9 . . ?
C28A C27A C26A 120.0(5) . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C23A 120.6(5) . . ?
C27A C28A H28A 119.7 . . ?
C23A C28A H28A 119.7 . . ?
C15B Ag1B C1B 175.11(16) . . ?
N2B C1B N1B 103.9(3) . . ?
N2B C1B Ag1B 129.4(3) . . ?
N1B C1B Ag1B 126.7(3) . . ?
C1B N1B C2B 112.9(3) . . ?
C1B N1B C9B 121.5(3) . . ?
C2B N1B C9B 125.5(3) . . ?
C1B N2B C7B 127.1(3) . . ?
C1B N2B C3B 111.2(3) . . ?
C7B N2B C3B 121.6(4) . . ?
C3B C2B N1B 105.3(3) . . ?
C3B C2B C8B 128.3(4) . . ?
N1B C2B C8B 126.4(4) . . ?
C2B C3B N2B 106.6(3) . . ?
C2B C3B C4B 135.0(4) . . ?
N2B C3B C4B 118.4(4) . . ?
C5B C4B C3B 119.0(4) . . ?
C5B C4B H4B 120.5 . . ?
C3B C4B H4B 120.5 . . ?
C4B C5B C6B 121.8(4) . . ?
C4B C5B H5B 119.1 . . ?
C6B C5B H5B 119.1 . . ?
C7B C6B C5B 120.6(5) . . ?
C7B C6B H6B 119.7 . . ?
C5B C6B H6B 119.7 . . ?
C6B C7B N2B 118.6(5) . . ?
C6B C7B H7B 120.7 . . ?
N2B C7B H7B 120.7 . . ?
C2B C8B H8B1 109.5 . . ?
C2B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C2B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C14B C9B C10B 120.1(4) . . ?
C14B C9B N1B 119.8(4) . . ?
C10B C9B N1B 120.1(4) . . ?
C11B C10B C9B 118.1(5) . . ?
C11B C10B H10B 121.0 . . ?
C9B C10B H10B 121.0 . . ?
C12B C11B C10B 122.0(5) . . ?
C12B C11B H11B 119.0 . . ?
C10B C11B H11B 119.0 . . ?
C11B C12B C13B 121.0(5) . . ?
C11B C12B H12B 119.5 . . ?
C13B C12B H12B 119.5 . . ?
C12B C13B C14B 119.1(5) . . ?
C12B C13B H13B 120.5 . . ?
C14B C13B H13B 120.5 . . ?
C9B C14B C13B 119.6(4) . . ?
C9B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
N4B C15B N3B 102.9(3) . . ?
N4B C15B Ag1B 126.4(3) . . ?
N3B C15B Ag1B 130.7(3) . . ?
C15B N3B C16B 112.2(4) . . ?
C15B N3B C23B 121.9(3) . . ?
C16B N3B C23B 125.7(3) . . ?
C15B N4B C21B 126.8(3) . . ?
C15B N4B C17B 111.7(4) . . ?
C21B N4B C17B 121.5(4) . . ?
C17B C16B N3B 106.2(4) . . ?
C17B C16B C22B 128.9(4) . . ?
N3B C16B C22B 124.5(4) . . ?
C16B C17B N4B 107.0(4) . . ?
C16B C17B C18B 135.3(4) . . ?
N4B C17B C18B 117.7(5) . . ?
C19B C18B C17B 120.1(5) . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C19B C20B 120.5(5) . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B H19B 119.8 . . ?
C21B C20B C19B 121.2(5) . . ?
C21B C20B H20B 119.4 . . ?
C19B C20B H20B 119.4 . . ?
C20B C21B N4B 119.0(5) . . ?
C20B C21B H21B 120.5 . . ?
N4B C21B H21B 120.5 . . ?
C16B C22B H22D 109.5 . . ?
C16B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C16B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B C28B 119.9(4) . . ?
C24B C23B N3B 120.2(4) . . ?
C28B C23B N3B 119.9(4) . . ?
C25B C24B C23B 120.5(5) . . ?
C25B C24B H24B 119.7 . . ?
C23B C24B H24B 119.7 . . ?
C26B C25B C24B 119.2(5) . . ?
C26B C25B H25B 120.4 . . ?
C24B C25B H25B 120.4 . . ?
C27B C26B C25B 120.9(5) . . ?
C27B C26B H26B 119.5 . . ?
C25B C26B H26B 119.5 . . ?
C26B C27B C28B 120.6(5) . . ?
C26B C27B H27B 119.7 . . ?
C28B C27B H27B 119.7 . . ?
C27B C28B C23B 118.8(5) . . ?
C27B C28B H28B 120.6 . . ?
C23B C28B H28B 120.6 . . ?
F6 P1 F3 178.3(4) . . ?
F6 P1 F2 91.7(4) . . ?
F3 P1 F2 89.7(4) . . ?
F6 P1 F1 91.0(4) . . ?
F3 P1 F1 87.6(4) . . ?
F2 P1 F1 177.3(4) . . ?
F6 P1 F5 91.0(2) . . ?
F3 P1 F5 89.9(2) . . ?
F2 P1 F5 90.9(2) . . ?
F1 P1 F5 89.3(2) . . ?
F6 P1 F4 89.2(2) . . ?
F3 P1 F4 89.9(2) . . ?
F2 P1 F4 89.0(2) . . ?
F1 P1 F4 90.7(2) . . ?
F5 P1 F4 179.8(2) . . ?
F12 P2 F8 176.4(12) . . ?
F12 P2 F11 92.7(10) . . ?
F8 P2 F11 83.7(10) . . ?
F12 P2 F10 84.4(11) . . ?
F8 P2 F10 95.8(11) . . ?
F11 P2 F10 95.4(6) . . ?
F12 P2 F7 94.6(10) . . ?
F8 P2 F7 85.3(10) . . ?
F11 P2 F7 86.2(5) . . ?
F10 P2 F7 178.1(8) . . ?
F12 P2 F9 103.9(10) . . ?
F8 P2 F9 79.7(8) . . ?
F11 P2 F9 163.3(9) . . ?
F10 P2 F9 84.0(4) . . ?
F7 P2 F9 94.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_Au(III)-NHC-4
_database_code_depnum_ccdc_archive 'CCDC 1562515'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 Au Cl3 N2'
_chemical_formula_sum            'C14 H12 Au Cl3 N2'
_chemical_formula_weight         511.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   16.1038(4)
_cell_length_b                   12.5836(3)
_cell_length_c                   15.5456(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8190(9)
_cell_angle_gamma                90.00
_cell_volume                     3139.08(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    295
_cell_measurement_reflns_used    25039
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      30.0

_exptl_crystal_description       prismatic
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    9.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_T_max  0.157
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25039
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         30.06
_reflns_number_total             4560
_reflns_number_gt                3906
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995), PLATON (Spek, 2009)'
_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)+(0.0451P)²+17.5796P] 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         4560
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_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 0.127886(13) 0.225307(17) 0.214934(13) 0.04260(9) Uani 1 1 d . . .
Cl1 Cl 0.08921(10) 0.39434(12) 0.17508(11) 0.0578(4) Uani 1 1 d . . .
Cl2 Cl 0.02747(11) 0.15262(14) 0.11693(11) 0.0625(4) Uani 1 1 d . . .
Cl3 Cl 0.17289(14) 0.06071(14) 0.25654(14) 0.0777(6) Uani 1 1 d . . .
N2 N 0.2054(3) 0.3305(4) 0.3760(3) 0.0427(9) Uani 1 1 d . . .
N1 N 0.2980(3) 0.2899(4) 0.2899(3) 0.0433(10) Uani 1 1 d . . .
C1 C 0.2159(4) 0.2871(4) 0.2989(4) 0.0443(12) Uani 1 1 d . . .
C2 C 0.3420(4) 0.3351(4) 0.3618(4) 0.0444(12) Uani 1 1 d . . .
C3 C 0.2833(4) 0.3616(4) 0.4163(4) 0.0450(12) Uani 1 1 d . . .
C4 C 0.2856(4) 0.4077(5) 0.5001(4) 0.0547(15) Uani 1 1 d . . .
H4 H 0.3359 0.4285 0.5287 0.066 Uiso 1 1 calc R . .
C5 C 0.2136(5) 0.4207(6) 0.5373(4) 0.0615(17) Uani 1 1 d . . .
H5 H 0.2148 0.4508 0.5921 0.074 Uiso 1 1 calc R . .
C6 C 0.1364(5) 0.3896(6) 0.4948(4) 0.0572(15) Uani 1 1 d . . .
H6 H 0.0878 0.4003 0.5219 0.069 Uiso 1 1 calc R . .
C7 C 0.1316(4) 0.3453(5) 0.4163(4) 0.0502(13) Uani 1 1 d . . .
H7 H 0.0805 0.3247 0.3892 0.060 Uiso 1 1 calc R . .
C8 C 0.4333(4) 0.3527(6) 0.3690(5) 0.0581(15) Uani 1 1 d . . .
H8A H 0.4514 0.3740 0.4268 0.087 Uiso 1 1 calc R . .
H8B H 0.4467 0.4074 0.3294 0.087 Uiso 1 1 calc R . .
H8C H 0.4610 0.2880 0.3554 0.087 Uiso 1 1 calc R . .
C9 C 0.3340(4) 0.2492(5) 0.2144(4) 0.0456(12) Uani 1 1 d . . .
C10 C 0.3186(4) 0.3029(6) 0.1371(4) 0.0577(15) Uani 1 1 d . . .
H10 H 0.2876 0.3653 0.1344 0.069 Uiso 1 1 calc R . .
C11 C 0.3503(5) 0.2622(7) 0.0632(5) 0.0672(19) Uani 1 1 d . . .
H11 H 0.3419 0.2978 0.0107 0.081 Uiso 1 1 calc R . .
C12 C 0.3940(5) 0.1690(8) 0.0692(5) 0.071(2) Uani 1 1 d . . .
H12 H 0.4133 0.1401 0.0195 0.086 Uiso 1 1 calc R . .
C13 C 0.4100(5) 0.1171(7) 0.1453(6) 0.069(2) Uani 1 1 d . . .
H13 H 0.4413 0.0549 0.1477 0.083 Uiso 1 1 calc R . .
C14 C 0.3794(4) 0.1572(5) 0.2200(5) 0.0576(15) Uani 1 1 d . . .
H14 H 0.3896 0.1221 0.2725 0.069 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 2.002(5) . ?
Au1 Cl3 2.2704(17) . ?
Au1 Cl1 2.2871(16) . ?
Au1 Cl2 2.3149(15) . ?
N2 C1 1.341(7) . ?
N2 C7 1.401(8) . ?
N2 C3 1.411(7) . ?
N1 C1 1.342(8) . ?
N1 C2 1.394(7) . ?
N1 C9 1.445(8) . ?
C2 C3 1.363(9) . ?
C2 C8 1.481(8) . ?
C3 C4 1.423(8) . ?
C4 C5 1.348(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.337(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.368(9) . ?
C9 C10 1.383(9) . ?
C10 C11 1.393(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.357(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?

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 Cl3 88.69(16) . . ?
C1 Au1 Cl1 88.68(16) . . ?
Cl3 Au1 Cl1 177.08(7) . . ?
C1 Au1 Cl2 179.22(19) . . ?
Cl3 Au1 Cl2 90.90(6) . . ?
Cl1 Au1 Cl2 91.72(6) . . ?
C1 N2 C7 129.1(5) . . ?
C1 N2 C3 109.6(5) . . ?
C7 N2 C3 121.3(5) . . ?
C1 N1 C2 111.5(5) . . ?
C1 N1 C9 122.8(5) . . ?
C2 N1 C9 125.7(5) . . ?
N2 C1 N1 106.4(5) . . ?
N2 C1 Au1 127.2(4) . . ?
N1 C1 Au1 126.3(4) . . ?
C3 C2 N1 105.4(5) . . ?
C3 C2 C8 130.7(5) . . ?
N1 C2 C8 123.8(6) . . ?
C2 C3 N2 107.1(5) . . ?
C2 C3 C4 134.7(6) . . ?
N2 C3 C4 118.2(6) . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.3(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 121.5(6) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 N2 118.6(6) . . ?
C6 C7 H7 120.7 . . ?
N2 C7 H7 120.7 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 121.6(6) . . ?
C14 C9 N1 119.8(6) . . ?
C10 C9 N1 118.6(6) . . ?
C9 C10 C11 119.1(7) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 118.8(7) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 122.1(7) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 119.9(7) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 118.6(7) . . ?
C9 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        30.06
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.271
_refine_diff_density_min         -3.373
_refine_diff_density_rms         0.201
####################################################################### 
# 
# 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_Au(I)-NHC-3
_database_code_depnum_ccdc_archive 'CCDC 1562514'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 Au N4, F6 P'
_chemical_formula_sum            'C28 H24 Au F6 N4 P'
_chemical_formula_weight         758.45

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'
Au Au -2.0133 8.8022 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   14.5519(15)
_cell_length_b                   24.245(3)
_cell_length_c                   15.6387(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2860(10)
_cell_angle_gamma                90.00
_cell_volume                     5472.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2300
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944
_exptl_absorpt_coefficient_mu    5.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX II CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39089
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9644
_reflns_number_gt                6683
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART APEX II'
_computing_cell_refinement       'BRUKER SMART APEX II'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'MERCURY 1.4'

_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)+(0.0966P)²+6.6321P] 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         9644
_refine_ls_number_parameters     725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.60778(3) 0.231252(15) 0.96929(3) 0.05053(15) Uani 1 1 d . . .
Au2 Au 0.84676(3) 0.216430(19) 0.99638(3) 0.06255(17) Uani 1 1 d . . .
C23 C 0.5094(7) 0.4063(4) 0.9990(7) 0.058(3) Uani 1 1 d . . .
H23 H 0.4709 0.4075 1.0422 0.069 Uiso 1 1 calc R . .
C25 C 0.5438(8) 0.4353(5) 0.8640(9) 0.071(3) Uani 1 1 d . . .
H25 H 0.5289 0.4558 0.8139 0.086 Uiso 1 1 calc R . .
C27 C 0.6409(7) 0.3687(4) 0.9434(7) 0.058(3) Uani 1 1 d . . .
H27 H 0.6925 0.3457 0.9492 0.070 Uiso 1 1 calc R . .
C24 C 0.4916(8) 0.4397(4) 0.9272(8) 0.061(3) Uani 1 1 d . . .
H24 H 0.4434 0.4652 0.9232 0.074 Uiso 1 1 calc R . .
C22 C 0.5839(7) 0.3715(4) 1.0062(6) 0.045(2) Uani 1 1 d . . .
C26 C 0.6192(8) 0.4011(5) 0.8709(8) 0.070(3) Uani 1 1 d . . .
H26 H 0.6561 0.3996 0.8265 0.084 Uiso 1 1 calc R . .
C36 C 0.8701(7) 0.2967(4) 0.8199(6) 0.046(2) Uani 1 1 d . . .
C37 C 0.8216(7) 0.3357(4) 0.7668(6) 0.055(3) Uani 1 1 d . . .
H37 H 0.7800 0.3245 0.7200 0.066 Uiso 1 1 calc R . .
C38 C 0.8352(9) 0.3904(5) 0.7837(8) 0.074(3) Uani 1 1 d . . .
H38 H 0.8046 0.4167 0.7472 0.089 Uiso 1 1 calc R . .
C40 C 0.9388(10) 0.3685(6) 0.9058(9) 0.088(4) Uani 1 1 d . . .
H40 H 0.9760 0.3804 0.9551 0.105 Uiso 1 1 calc R . .
C39 C 0.8933(10) 0.4064(5) 0.8535(9) 0.082(4) Uani 1 1 d . . .
H39 H 0.9019 0.4437 0.8655 0.098 Uiso 1 1 calc R . .
C41 C 0.9322(8) 0.3134(5) 0.8890(6) 0.062(3) Uani 1 1 d . . .
H41 H 0.9682 0.2880 0.9229 0.074 Uiso 1 1 calc R . .
N7 N 0.8521(5) 0.2805(3) 1.1649(5) 0.0399(18) Uani 1 1 d . . .
C44 C 0.8429(7) 0.3767(4) 1.1757(8) 0.058(3) Uani 1 1 d . . .
H44 H 0.8381 0.4113 1.1499 0.070 Uiso 1 1 calc R . .
C47 C 0.8609(6) 0.2751(3) 1.2544(6) 0.038(2) Uani 1 1 d . . .
C45 C 0.8501(7) 0.3723(4) 1.2679(7) 0.057(3) Uani 1 1 d . . .
H45 H 0.8504 0.4041 1.3011 0.068 Uiso 1 1 calc R . .
C43 C 0.8429(7) 0.3321(4) 1.1272(7) 0.052(3) Uani 1 1 d . . .
H43 H 0.8366 0.3354 1.0675 0.063 Uiso 1 1 calc R . .
C46 C 0.8564(7) 0.3230(4) 1.3066(6) 0.050(2) Uani 1 1 d . . .
H46 H 0.8578 0.3200 1.3660 0.060 Uiso 1 1 calc R . .
N2 N 0.5893(5) 0.1235(3) 0.8669(5) 0.0412(18) Uani 1 1 d . . .
C7 C 0.5969(6) 0.1792(3) 0.8669(6) 0.036(2) Uani 1 1 d . . .
N1 N 0.5995(5) 0.1920(3) 0.7826(5) 0.0399(17) Uani 1 1 d . . .
C5 C 0.5939(6) 0.1445(4) 0.7315(6) 0.043(2) Uani 1 1 d . . .
C6 C 0.5875(7) 0.1012(4) 0.7850(6) 0.045(2) Uani 1 1 d . . .
C10 C 0.5139(8) 0.0817(5) 1.0747(7) 0.065(3) Uani 1 1 d . . .
H10 H 0.4695 0.0910 1.1101 0.078 Uiso 1 1 calc R . .
C8 C 0.5820(7) 0.0939(4) 0.9459(6) 0.046(2) Uani 1 1 d . . .
C9 C 0.5159(7) 0.1078(4) 0.9964(7) 0.053(3) Uani 1 1 d . . .
H9 H 0.4722 0.1348 0.9783 0.064 Uiso 1 1 calc R . .
C11 C 0.5788(9) 0.0417(5) 1.0993(8) 0.076(4) Uani 1 1 d . . .
H11 H 0.5786 0.0247 1.1525 0.091 Uiso 1 1 calc R . .
C12 C 0.6438(9) 0.0263(5) 1.0480(9) 0.079(4) Uani 1 1 d . . .
H12 H 0.6855 -0.0019 1.0651 0.094 Uiso 1 1 calc R . .
C13 C 0.6466(7) 0.0526(4) 0.9717(7) 0.059(3) Uani 1 1 d . . .
H13 H 0.6913 0.0432 0.9368 0.071 Uiso 1 1 calc R . .
N8 N 0.8671(5) 0.1940(3) 1.1922(5) 0.0402(17) Uani 1 1 d . . .
C49 C 0.8546(6) 0.2306(4) 1.1260(6) 0.040(2) Uani 1 1 d . . .
C48 C 0.8708(6) 0.2199(4) 1.2710(6) 0.042(2) Uani 1 1 d . . .
C50 C 0.8767(7) 0.1359(4) 1.1787(6) 0.043(2) Uani 1 1 d . . .
C54 C 0.9502(8) 0.0621(4) 1.1126(7) 0.059(3) Uani 1 1 d . . .
H54 H 0.9936 0.0497 1.0782 0.071 Uiso 1 1 calc R . .
C55 C 0.9411(7) 0.1180(4) 1.1278(6) 0.053(3) Uani 1 1 d . . .
H55 H 0.9784 0.1433 1.1037 0.064 Uiso 1 1 calc R . .
C52 C 0.8341(8) 0.0427(4) 1.2009(7) 0.064(3) Uani 1 1 d . . .
H52 H 0.7997 0.0172 1.2280 0.077 Uiso 1 1 calc R . .
C51 C 0.8220(7) 0.0984(4) 1.2153(6) 0.052(2) Uani 1 1 d . . .
H51 H 0.7777 0.1103 1.2490 0.062 Uiso 1 1 calc R . .
N5 N 0.8443(5) 0.1519(3) 0.8278(5) 0.0474(19) Uani 1 1 d . . .
C29 C 0.8417(8) 0.0997(5) 0.8660(8) 0.062(3) Uani 1 1 d . . .
H29 H 0.8456 0.0962 0.9255 0.074 Uiso 1 1 calc R . .
C32 C 0.8350(7) 0.1094(5) 0.6867(8) 0.065(3) Uani 1 1 d . . .
H32 H 0.8326 0.1118 0.6271 0.078 Uiso 1 1 calc R . .
C30 C 0.8334(9) 0.0552(5) 0.8159(9) 0.080(4) Uani 1 1 d . . .
H30 H 0.8308 0.0203 0.8403 0.096 Uiso 1 1 calc R . .
C31 C 0.8285(8) 0.0608(5) 0.7248(9) 0.075(4) Uani 1 1 d . . .
H31 H 0.8205 0.0293 0.6907 0.090 Uiso 1 1 calc R . .
P1 P 0.6968(2) 0.39045(12) 0.52143(18) 0.0567(7) Uani 1 1 d . . .
F4 F 0.7267(5) 0.4008(3) 0.4294(4) 0.080(2) Uani 1 1 d . . .
F1 F 0.5967(5) 0.3816(5) 0.4790(5) 0.125(4) Uani 1 1 d . . .
F3 F 0.6658(5) 0.3802(3) 0.6154(4) 0.0801(19) Uani 1 1 d . . .
F5 F 0.7130(9) 0.3276(3) 0.5106(6) 0.145(4) Uani 1 1 d . . .
F6 F 0.6771(9) 0.4525(3) 0.5310(6) 0.144(4) Uani 1 1 d . . .
F2 F 0.7955(6) 0.3979(8) 0.5641(6) 0.201(7) Uani 1 1 d . . .
N3 N 0.6184(5) 0.2623(3) 1.1575(5) 0.0408(18) Uani 1 1 d . . .
N4 N 0.6007(5) 0.3358(3) 1.0815(5) 0.0407(18) Uani 1 1 d . . .
C21 C 0.6103(6) 0.2800(4) 1.0736(6) 0.040(2) Uani 1 1 d . . .
C15 C 0.6259(7) 0.2081(4) 1.1884(7) 0.054(3) Uani 1 1 d . . .
H15 H 0.6275 0.1789 1.1501 0.064 Uiso 1 1 calc R . .
C20 C 0.6040(6) 0.3526(4) 1.1678(6) 0.048(2) Uani 1 1 d . . .
C19 C 0.6150(7) 0.3065(4) 1.2145(6) 0.048(2) Uani 1 1 d . . .
C16 C 0.6306(8) 0.1987(5) 1.2707(8) 0.065(3) Uani 1 1 d . . .
H16 H 0.6332 0.1628 1.2915 0.078 Uiso 1 1 calc R . .
C28 C 0.6041(8) 0.4120(4) 1.1965(7) 0.067(3) Uani 1 1 d . . .
H28A H 0.5414 0.4245 1.1960 0.100 Uiso 1 1 calc R . .
H28B H 0.6347 0.4343 1.1580 0.100 Uiso 1 1 calc R . .
H28C H 0.6363 0.4150 1.2539 0.100 Uiso 1 1 calc R . .
C1 C 0.6071(7) 0.2435(4) 0.7461(6) 0.050(2) Uani 1 1 d . . .
H1 H 0.6116 0.2750 0.7804 0.060 Uiso 1 1 calc R . .
N6 N 0.8568(5) 0.2384(3) 0.8038(5) 0.048(2) Uani 1 1 d . . .
C34 C 0.8557(7) 0.2131(5) 0.7237(6) 0.050(2) Uani 1 1 d . . .
C42 C 0.8708(9) 0.2407(5) 0.6388(7) 0.066(3) Uani 1 1 d . . .
H42A H 0.8931 0.2139 0.6012 0.099 Uiso 1 1 calc R . .
H42B H 0.9155 0.2698 0.6499 0.099 Uiso 1 1 calc R . .
H42C H 0.8133 0.2557 0.6119 0.099 Uiso 1 1 calc R . .
C35 C 0.8496(7) 0.2021(4) 0.8672(6) 0.049(2) Uani 1 1 d . . .
C56 C 0.8877(7) 0.1926(4) 1.3586(6) 0.055(3) Uani 1 1 d . . .
H56A H 0.8318 0.1750 1.3711 0.082 Uiso 1 1 calc R . .
H56B H 0.9062 0.2199 1.4018 0.082 Uiso 1 1 calc R . .
H56C H 0.9358 0.1655 1.3586 0.082 Uiso 1 1 calc R . .
C4 C 0.5949(7) 0.1495(5) 0.6414(7) 0.060(3) Uani 1 1 d . . .
H4 H 0.5906 0.1186 0.6060 0.072 Uiso 1 1 calc R . .
C3 C 0.6022(8) 0.1998(6) 0.6086(7) 0.068(3) Uani 1 1 d . . .
H3 H 0.6035 0.2038 0.5496 0.082 Uiso 1 1 calc R . .
C2 C 0.6079(7) 0.2475(5) 0.6616(8) 0.064(3) Uani 1 1 d . . .
H2 H 0.6123 0.2820 0.6367 0.077 Uiso 1 1 calc R . .
P2 P 0.1939(2) 0.46222(14) 0.9446(2) 0.0690(9) Uani 1 1 d . . .
F9 F 0.1137(10) 0.4774(9) 0.8884(14) 0.308(13) Uani 1 1 d . . .
F7 F 0.1461(13) 0.4461(9) 1.0161(15) 0.331(15) Uani 1 1 d . . .
F8 F 0.199(2) 0.4065(6) 0.9222(15) 0.349(14) Uani 1 1 d . . .
C18 C 0.6224(8) 0.2954(5) 1.3025(7) 0.063(3) Uani 1 1 d . . .
H18 H 0.6208 0.3240 1.3420 0.076 Uiso 1 1 calc R . .
C17 C 0.6316(8) 0.2444(7) 1.3288(7) 0.074(4) Uani 1 1 d . . .
H17 H 0.6391 0.2374 1.3877 0.088 Uiso 1 1 calc R . .
C33 C 0.8457(7) 0.1582(5) 0.7395(7) 0.058(3) Uani 1 1 d . . .
C53 C 0.8945(8) 0.0246(4) 1.1487(7) 0.063(3) Uani 1 1 d . . .
H53 H 0.8988 -0.0128 1.1369 0.075 Uiso 1 1 calc R . .
F10 F 0.2497(10) 0.4875(8) 0.8835(10) 0.232(8) Uani 1 1 d . . .
F12 F 0.1884(19) 0.5214(6) 0.9646(11) 0.284(11) Uani 1 1 d . . .
F11 F 0.2705(11) 0.4536(11) 1.0047(14) 0.322(15) Uani 1 1 d . . .
C14 C 0.5734(9) 0.0415(4) 0.7643(8) 0.072(3) Uani 1 1 d . . .
H14A H 0.5192 0.0370 0.7229 0.108 Uiso 1 1 calc R . .
H14B H 0.5654 0.0216 0.8159 0.108 Uiso 1 1 calc R . .
H14C H 0.6265 0.0274 0.7407 0.108 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 C21 2.012(8) . ?
Au1 C7 2.030(8) . ?
Au2 C49 2.044(9) . ?
Au2 C35 2.055(10) . ?
C23 C22 1.368(13) . ?
C23 C24 1.383(15) . ?
C23 H23 0.9300 . ?
C25 C24 1.324(16) . ?
C25 C26 1.369(16) . ?
C25 H25 0.9300 . ?
C27 C22 1.365(14) . ?
C27 C26 1.382(15) . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
C22 N4 1.457(12) . ?
C26 H26 0.9300 . ?
C36 C41 1.379(13) . ?
C36 C37 1.390(13) . ?
C36 N6 1.445(13) . ?
C37 C38 1.362(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.350(17) . ?
C38 H38 0.9300 . ?
C40 C39 1.346(18) . ?
C40 C41 1.364(17) . ?
C40 H40 0.9300 . ?
C39 H39 0.9300 . ?
C41 H41 0.9300 . ?
N7 C49 1.356(11) . ?
N7 C43 1.383(11) . ?
N7 C47 1.394(12) . ?
C44 C43 1.322(14) . ?
C44 C45 1.435(15) . ?
C44 H44 0.9300 . ?
C47 C48 1.367(12) . ?
C47 C46 1.425(12) . ?
C45 C46 1.338(14) . ?
C45 H45 0.9300 . ?
C43 H43 0.9300 . ?
C46 H46 0.9300 . ?
N2 C7 1.353(10) . ?
N2 C6 1.389(11) . ?
N2 C8 1.444(11) . ?
C7 N1 1.360(11) . ?
N1 C1 1.384(12) . ?
N1 C5 1.398(11) . ?
C5 C6 1.354(13) . ?
C5 C4 1.416(14) . ?
C6 C14 1.492(13) . ?
C10 C11 1.374(16) . ?
C10 C9 1.382(14) . ?
C10 H10 0.9300 . ?
C8 C9 1.363(13) . ?
C8 C13 1.397(14) . ?
C9 H9 0.9300 . ?
C11 C12 1.368(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.359(16) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
N8 C49 1.359(11) . ?
N8 C48 1.380(12) . ?
N8 C50 1.433(11) . ?
C48 C56 1.514(13) . ?
C50 C55 1.374(13) . ?
C50 C51 1.380(13) . ?
C54 C53 1.384(15) . ?
C54 C55 1.385(14) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C52 C53 1.348(15) . ?
C52 C51 1.383(14) . ?
C52 H52 0.9300 . ?
C51 H51 0.9300 . ?
N5 C35 1.361(12) . ?
N5 C33 1.392(13) . ?
N5 C29 1.403(13) . ?
C29 C30 1.330(16) . ?
C29 H29 0.9300 . ?
C32 C31 1.328(17) . ?
C32 C33 1.440(15) . ?
C32 H32 0.9300 . ?
C30 C31 1.423(17) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
P1 F2 1.516(9) . ?
P1 F1 1.538(8) . ?
P1 F6 1.543(8) . ?
P1 F5 1.553(8) . ?
P1 F4 1.576(7) . ?
P1 F3 1.610(7) . ?
N3 C21 1.370(12) . ?
N3 C19 1.398(11) . ?
N3 C15 1.400(13) . ?
N4 C21 1.367(11) . ?
N4 C20 1.405(11) . ?
C15 C16 1.300(14) . ?
C15 H15 0.9300 . ?
C20 C19 1.335(14) . ?
C20 C28 1.509(13) . ?
C19 C18 1.393(14) . ?
C16 C17 1.430(17) . ?
C16 H16 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C1 C2 1.327(14) . ?
C1 H1 0.9300 . ?
N6 C35 1.340(12) . ?
N6 C34 1.393(12) . ?
C34 C33 1.366(15) . ?
C34 C42 1.528(14) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C4 C3 1.332(16) . ?
C4 H4 0.9300 . ?
C3 C2 1.418(17) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
P2 F11 1.379(14) . ?
P2 F8 1.401(12) . ?
P2 F9 1.418(12) . ?
P2 F7 1.444(13) . ?
P2 F10 1.465(11) . ?
P2 F12 1.473(15) . ?
C18 C17 1.306(17) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C53 H53 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
C21 Au1 C7 175.7(4) . . ?
C49 Au2 C35 175.7(4) . . ?
C22 C23 C24 119.5(11) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C24 C25 C26 121.4(11) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C22 C27 C26 117.7(11) . . ?
C22 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
C25 C24 C23 119.5(11) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C27 C22 C23 121.4(10) . . ?
C27 C22 N4 119.8(9) . . ?
C23 C22 N4 118.8(9) . . ?
C25 C26 C27 120.4(11) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C41 C36 C37 120.1(10) . . ?
C41 C36 N6 118.9(9) . . ?
C37 C36 N6 121.0(8) . . ?
C38 C37 C36 119.8(10) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 119.7(12) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C39 C40 C41 122.3(12) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C40 C39 C38 120.4(12) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C40 C41 C36 117.5(11) . . ?
C40 C41 H41 121.3 . . ?
C36 C41 H41 121.3 . . ?
C49 N7 C43 128.4(8) . . ?
C49 N7 C47 111.3(7) . . ?
C43 N7 C47 120.3(8) . . ?
C43 C44 C45 120.6(9) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C48 C47 N7 106.0(8) . . ?
C48 C47 C46 134.3(9) . . ?
N7 C47 C46 119.6(8) . . ?
C46 C45 C44 120.9(9) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C44 C43 N7 120.2(10) . . ?
C44 C43 H43 119.9 . . ?
N7 C43 H43 119.9 . . ?
C45 C46 C47 118.2(9) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C7 N2 C6 112.3(7) . . ?
C7 N2 C8 120.8(7) . . ?
C6 N2 C8 126.9(7) . . ?
N2 C7 N1 104.0(7) . . ?
N2 C7 Au1 128.1(6) . . ?
N1 C7 Au1 127.9(6) . . ?
C7 N1 C1 128.3(8) . . ?
C7 N1 C5 111.1(7) . . ?
C1 N1 C5 120.6(8) . . ?
C6 C5 N1 106.8(8) . . ?
C6 C5 C4 133.8(9) . . ?
N1 C5 C4 119.4(9) . . ?
C5 C6 N2 105.8(7) . . ?
C5 C6 C14 129.6(9) . . ?
N2 C6 C14 124.4(9) . . ?
C11 C10 C9 118.7(11) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C9 C8 C13 120.5(9) . . ?
C9 C8 N2 120.4(9) . . ?
C13 C8 N2 118.9(9) . . ?
C8 C9 C10 119.7(10) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C12 C11 C10 122.1(11) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C13 C12 C11 119.0(11) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C8 119.9(11) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
C49 N8 C48 111.6(7) . . ?
C49 N8 C50 122.4(7) . . ?
C48 N8 C50 125.9(7) . . ?
N7 C49 N8 104.4(7) . . ?
N7 C49 Au2 126.5(6) . . ?
N8 C49 Au2 129.1(6) . . ?
C47 C48 N8 106.6(8) . . ?
C47 C48 C56 127.0(9) . . ?
N8 C48 C56 126.3(8) . . ?
C55 C50 C51 120.2(9) . . ?
C55 C50 N8 118.9(9) . . ?
C51 C50 N8 120.9(9) . . ?
C53 C54 C55 119.9(10) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 C54 119.7(10) . . ?
C50 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C53 C52 C51 121.5(10) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C50 C51 C52 119.0(10) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C35 N5 C33 110.2(8) . . ?
C35 N5 C29 128.1(9) . . ?
C33 N5 C29 121.7(9) . . ?
C30 C29 N5 119.2(11) . . ?
C30 C29 H29 120.4 . . ?
N5 C29 H29 120.4 . . ?
C31 C32 C33 118.6(11) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C29 C30 C31 120.0(12) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 122.5(11) . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
F2 P1 F1 178.8(8) . . ?
F2 P1 F6 91.0(8) . . ?
F1 P1 F6 90.0(7) . . ?
F2 P1 F5 91.0(9) . . ?
F1 P1 F5 88.0(7) . . ?
F6 P1 F5 178.0(7) . . ?
F2 P1 F4 91.6(4) . . ?
F1 P1 F4 89.1(4) . . ?
F6 P1 F4 90.6(4) . . ?
F5 P1 F4 89.6(5) . . ?
F2 P1 F3 88.6(4) . . ?
F1 P1 F3 90.7(4) . . ?
F6 P1 F3 89.2(4) . . ?
F5 P1 F3 90.6(5) . . ?
F4 P1 F3 179.7(5) . . ?
C21 N3 C19 111.4(8) . . ?
C21 N3 C15 128.1(8) . . ?
C19 N3 C15 120.4(8) . . ?
C21 N4 C20 112.4(8) . . ?
C21 N4 C22 121.6(7) . . ?
C20 N4 C22 125.9(7) . . ?
N4 C21 N3 102.8(7) . . ?
N4 C21 Au1 131.5(7) . . ?
N3 C21 Au1 125.7(6) . . ?
C16 C15 N3 119.9(10) . . ?
C16 C15 H15 120.1 . . ?
N3 C15 H15 120.0 . . ?
C19 C20 N4 105.7(8) . . ?
C19 C20 C28 129.9(9) . . ?
N4 C20 C28 124.2(9) . . ?
C20 C19 C18 133.8(10) . . ?
C20 C19 N3 107.7(8) . . ?
C18 C19 N3 118.6(10) . . ?
C15 C16 C17 119.2(11) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C1 N1 119.1(10) . . ?
C2 C1 H1 120.4 . . ?
N1 C1 H1 120.4 . . ?
C35 N6 C34 112.6(9) . . ?
C35 N6 C36 122.4(8) . . ?
C34 N6 C36 124.9(8) . . ?
C33 C34 N6 104.8(9) . . ?
C33 C34 C42 127.9(10) . . ?
N6 C34 C42 127.1(10) . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C35 N5 104.9(8) . . ?
N6 C35 Au2 129.0(8) . . ?
N5 C35 Au2 126.1(7) . . ?
C48 C56 H56A 109.5 . . ?
C48 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C48 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C3 C4 C5 118.2(10) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C3 C2 121.5(10) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C1 C2 C3 121.1(11) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
F11 P2 F8 87.7(14) . . ?
F11 P2 F9 172.8(17) . . ?
F8 P2 F9 99.3(15) . . ?
F11 P2 F7 81.9(12) . . ?
F8 P2 F7 88.8(13) . . ?
F9 P2 F7 96.4(12) . . ?
F11 P2 F10 92.4(10) . . ?
F8 P2 F10 100.9(14) . . ?
F9 P2 F10 88.1(10) . . ?
F7 P2 F10 168.6(15) . . ?
F11 P2 F12 93.7(15) . . ?
F8 P2 F12 177.7(12) . . ?
F9 P2 F12 79.4(12) . . ?
F7 P2 F12 93.2(12) . . ?
F10 P2 F12 77.3(10) . . ?
C17 C18 C19 119.0(11) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C17 C16 122.8(11) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C34 C33 N5 107.4(9) . . ?
C34 C33 C32 134.8(11) . . ?
N5 C33 C32 117.8(10) . . ?
C52 C53 C54 119.6(10) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.160
