# Electronic Supplementary Material (ESI) for ChemComm.
# 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_origin
_database_code_depnum_ccdc_archive 'CCDC 1437004'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2014-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '3(C14 H16 Au N4), 3(F6 P), C3 O'
_chemical_formula_sum            'C45 H48 Au3 F18 N12 O P3'
_chemical_formula_weight         1798.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7938(2)
_cell_length_b                   13.6822(2)
_cell_length_c                   20.7195(14)
_cell_angle_alpha                76.314(5)
_cell_angle_beta                 74.412(5)
_cell_angle_gamma                83.443(6)
_cell_volume                     3124.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36813
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.218
_shelx_estimated_absorpt_T_min   0.068
_exptl_absorpt_coefficient_mu    14.578
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44173
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.370
_diffrn_reflns_theta_min         6.567
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9078
_reflns_number_total             11036
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.722
_refine_diff_density_min         -1.956
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.00161(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         11036
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+3.0701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1467
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1AA-C0AA
 1.48 with sigma of 0.02
 C0AA-C2AA
 1.48 with sigma of 0.02
 C0AA-O1S
 1.2 with sigma of 0.02
 C1AA-O1S \\sim C2AA-O1S
 with sigma of 0.02
3. Restrained planarity
 C1AA, C0AA, O1S, C2AA
 with sigma of 0.1
4.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C32(H32), C33(H33), C5(H5), C6(H6), C11(H11), C12(H12),
 C39(H39), C40(H40), C18(H18), C19(H19)
4.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C34(H34A,H34B,
 H34C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C54(H54A,H54B,
 H54C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C17(H17A,H17B,H17C), C20(H20A,
 H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au3 Au 0.83625(3) 0.30649(2) 1.27756(2) 0.05737(14) Uani 1 1 d . . . . .
N8 N 1.1634(7) 0.0889(6) 1.4072(4) 0.078(2) Uani 1 1 d . . . . .
N9 N 0.4437(6) 0.5567(5) 1.2639(4) 0.0633(17) Uani 1 1 d . . . . .
N10 N 1.2259(6) 0.0546(5) 1.3057(4) 0.072(2) Uani 1 1 d . . . . .
N11 N 0.4852(7) 0.5243(6) 1.1645(4) 0.0729(19) Uani 1 1 d . . . . .
C21 C 0.9652(7) 0.2189(6) 1.3077(4) 0.0635(19) Uani 1 1 d . . . . .
C22 C 1.0437(7) 0.1634(6) 1.3261(5) 0.067(2) Uani 1 1 d . . . . .
C23 C 1.1402(7) 0.1050(6) 1.3458(5) 0.064(2) Uani 1 1 d . . . . .
C24 C 1.0913(11) 0.1301(9) 1.4649(6) 0.098(3) Uani 1 1 d . . . . .
H24A H 1.1063 0.1998 1.4577 0.147 Uiso 1 1 calc GR . . . .
H24B H 1.1107 0.0935 1.5065 0.147 Uiso 1 1 calc GR . . . .
H24C H 1.0094 0.1239 1.4685 0.147 Uiso 1 1 calc GR . . . .
C25 C 1.2639(9) 0.0283(7) 1.4061(7) 0.086(3) Uani 1 1 d . . . . .
H25 H 1.2991 0.0054 1.4425 0.103 Uiso 1 1 calc R . . . .
C26 C 1.3027(8) 0.0077(7) 1.3438(6) 0.083(3) Uani 1 1 d . . . . .
H26 H 1.3700 -0.0317 1.3289 0.100 Uiso 1 1 calc R . . . .
C27 C 1.2297(9) 0.0504(8) 1.2314(6) 0.086(3) Uani 1 1 d . . . . .
H27A H 1.2007 -0.0122 1.2312 0.130 Uiso 1 1 calc GR . . . .
H27B H 1.3094 0.0556 1.2040 0.130 Uiso 1 1 calc GR . . . .
H27C H 1.1813 0.1054 1.2129 0.130 Uiso 1 1 calc GR . . . .
C28 C 0.4489(9) 0.5578(8) 1.3341(5) 0.079(3) Uani 1 1 d . . . . .
H28A H 0.4634 0.4903 1.3581 0.119 Uiso 1 1 calc GR . . . .
H28B H 0.3752 0.5852 1.3580 0.119 Uiso 1 1 calc GR . . . .
H28C H 0.5113 0.5987 1.3319 0.119 Uiso 1 1 calc GR . . . .
C29 C 0.7059(7) 0.3939(6) 1.2499(4) 0.0613(19) Uani 1 1 d . . . . .
C30 C 0.6194(7) 0.4460(6) 1.2368(4) 0.0616(19) Uani 1 1 d . . . . .
C31 C 0.5214(7) 0.5065(6) 1.2226(4) 0.0612(19) Uani 1 1 d . . . . .
C32 C 0.3612(9) 0.6064(8) 1.2318(6) 0.082(3) Uani 1 1 d . . . . .
H32 H 0.2982 0.6479 1.2495 0.098 Uiso 1 1 calc R . . . .
C33 C 0.3881(9) 0.5841(9) 1.1697(6) 0.088(3) Uani 1 1 d . . . . .
H33 H 0.3462 0.6066 1.1363 0.106 Uiso 1 1 calc R . . . .
C34 C 0.5461(11) 0.4813(11) 1.1040(6) 0.106(4) Uani 1 1 d . . . . .
H34A H 0.6289 0.4711 1.1017 0.159 Uiso 1 1 calc GR . . . .
H34B H 0.5346 0.5270 1.0630 0.159 Uiso 1 1 calc GR . . . .
H34C H 0.5142 0.4180 1.1081 0.159 Uiso 1 1 calc GR . . . .
Au1 Au 0.67808(3) 1.69136(2) 0.70426(2) 0.05674(14) Uani 1 1 d . . . . .
N1 N 0.8472(6) 1.6724(6) 0.9286(4) 0.0700(19) Uani 1 1 d . . . . .
N3 N 0.6208(5) 1.7601(5) 0.4408(3) 0.0513(14) Uani 1 1 d . . . . .
N4 N 0.4434(5) 1.7523(4) 0.5040(3) 0.0504(14) Uani 1 1 d . . . . .
N13 N 0.6693(7) 1.7273(7) 0.9628(4) 0.086(2) Uani 1 1 d . . . . .
C1 C 0.7099(7) 1.6868(7) 0.7941(4) 0.0626(19) Uani 1 1 d . . . . .
C2 C 0.7235(7) 1.6906(7) 0.8485(4) 0.066(2) Uani 1 1 d . . . . .
C3 C 0.7453(8) 1.6978(7) 0.9111(4) 0.066(2) Uani 1 1 d . . . . .
C4 C 0.9589(10) 1.6391(12) 0.8841(6) 0.102(4) Uani 1 1 d . . . . .
H4A H 0.9469 1.6385 0.8402 0.153 Uiso 1 1 calc GR . . . .
H4B H 0.9833 1.5726 0.9052 0.153 Uiso 1 1 calc GR . . . .
H4C H 1.0188 1.6848 0.8783 0.153 Uiso 1 1 calc GR . . . .
C5 C 0.8333(11) 1.6902(10) 0.9922(5) 0.091(3) Uani 1 1 d . . . . .
H5 H 0.8918 1.6825 1.0157 0.109 Uiso 1 1 calc R . . . .
C6 C 0.7234(11) 1.7200(11) 1.0145(6) 0.102(4) Uani 1 1 d . . . . .
H6 H 0.6885 1.7337 1.0575 0.122 Uiso 1 1 calc R . . . .
C8 C 0.5463(11) 1.7637(14) 0.9647(9) 0.140(6) Uani 1 1 d . . . . .
H8A H 0.5391 1.7922 0.9188 0.209 Uiso 1 1 calc GR . . . .
H8B H 0.5239 1.8142 0.9916 0.209 Uiso 1 1 calc GR . . . .
H8C H 0.4957 1.7085 0.9848 0.209 Uiso 1 1 calc GR . . . .
C9 C 0.6359(7) 1.7076(6) 0.6154(4) 0.0633(19) Uani 1 1 d . . . . .
C11 C 0.5485(8) 1.7784(6) 0.3982(4) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.5713 1.7922 0.3505 0.073 Uiso 1 1 calc R . . . .
C12 C 0.4368(8) 1.7728(7) 0.4379(4) 0.064(2) Uani 1 1 d . . . . .
H12 H 0.3683 1.7814 0.4226 0.077 Uiso 1 1 calc R . . . .
C14 C 0.7504(8) 1.7617(8) 0.4224(5) 0.078(2) Uani 1 1 d . . . . .
H14A H 0.7810 1.7546 0.3758 0.117 Uiso 1 1 calc GR . . . .
H14B H 0.7817 1.7070 0.4524 0.117 Uiso 1 1 calc GR . . . .
H14C H 0.7727 1.8244 0.4271 0.117 Uiso 1 1 calc GR . . . .
C50 C 0.6007(8) 1.7243(6) 0.5647(4) 0.0598(19) Uani 1 1 d . . . . .
C53 C 0.5573(6) 1.7445(5) 0.5059(4) 0.0441(15) Uani 1 1 d . . . . .
C54 C 0.3417(8) 1.7408(8) 0.5641(5) 0.076(2) Uani 1 1 d . . . . .
H54A H 0.3337 1.7974 0.5851 0.114 Uiso 1 1 calc GR . . . .
H54B H 0.3535 1.6800 0.5964 0.114 Uiso 1 1 calc GR . . . .
H54C H 0.2715 1.7375 0.5498 0.114 Uiso 1 1 calc GR . . . .
Au4 Au 0.5000 1.0000 0.5000 0.04928(14) Uani 1 2 d S T P . .
N2 N 0.3117(6) 0.8709(5) 0.7716(3) 0.0645(16) Uani 1 1 d . . . . .
N12 N 0.1629(6) 0.9636(5) 0.7486(4) 0.0695(18) Uani 1 1 d . . . . .
C35 C 0.3973(7) 0.9783(6) 0.5956(4) 0.0552(17) Uani 1 1 d . . . . .
C36 C 0.3382(7) 0.9619(6) 0.6529(4) 0.0590(19) Uani 1 1 d . . . . .
C37 C 0.2723(7) 0.9325(5) 0.7218(4) 0.0541(17) Uani 1 1 d . . . . .
C38 C 0.0875(9) 1.0337(9) 0.7108(7) 0.097(3) Uani 1 1 d . . . . .
H38A H 0.0889 1.1000 0.7184 0.146 Uiso 1 1 calc GR . . . .
H38B H 0.0082 1.0122 0.7265 0.146 Uiso 1 1 calc GR . . . .
H38C H 0.1162 1.0347 0.6627 0.146 Uiso 1 1 calc GR . . . .
C39 C 0.1316(10) 0.9181(8) 0.8165(5) 0.091(3) Uani 1 1 d . . . . .
H39 H 0.0590 0.9262 0.8469 0.109 Uiso 1 1 calc R . . . .
C40 C 0.2235(9) 0.8600(8) 0.8313(5) 0.084(3) Uani 1 1 d . . . . .
H40 H 0.2274 0.8199 0.8738 0.101 Uiso 1 1 calc R . . . .
C42 C 0.4315(9) 0.8236(8) 0.7639(6) 0.090(3) Uani 1 1 d . . . . .
H42A H 0.4776 0.8472 0.7180 0.136 Uiso 1 1 calc GR . . . .
H42B H 0.4278 0.7518 0.7729 0.136 Uiso 1 1 calc GR . . . .
H42C H 0.4674 0.8410 0.7959 0.136 Uiso 1 1 calc GR . . . .
Au2 Au 0.5000 1.5000 0.5000 0.05144(15) Uani 1 2 d S T P . .
N6 N 0.0390(6) 1.5211(5) 0.6455(4) 0.0692(18) Uani 1 1 d . . . . .
N7 N 0.1148(7) 1.4239(5) 0.7221(3) 0.0656(17) Uani 1 1 d . . . . .
C15 C 0.3430(7) 1.4826(6) 0.5657(4) 0.0596(18) Uani 1 1 d . . . . .
C16 C 0.2510(7) 1.4763(6) 0.6083(4) 0.0550(17) Uani 1 1 d . . . . .
C17 C 0.0253(10) 1.5809(9) 0.5810(6) 0.105(4) Uani 1 1 d . . . . .
H17A H 0.0607 1.6441 0.5721 0.158 Uiso 1 1 calc GR . . . .
H17B H -0.0571 1.5928 0.5825 0.158 Uiso 1 1 calc GR . . . .
H17C H 0.0630 1.5458 0.5452 0.158 Uiso 1 1 calc GR . . . .
C18 C -0.0474(8) 1.5042(8) 0.7044(6) 0.086(3) Uani 1 1 d . . . . .
H18 H -0.1248 1.5306 0.7104 0.103 Uiso 1 1 calc R . . . .
C19 C -0.0015(9) 1.4431(8) 0.7521(6) 0.082(3) Uani 1 1 d . . . . .
H19 H -0.0410 1.4180 0.7974 0.099 Uiso 1 1 calc R . . . .
C20 C 0.1989(11) 1.3592(9) 0.7583(5) 0.098(3) Uani 1 1 d . . . . .
H20A H 0.2427 1.3135 0.7307 0.147 Uiso 1 1 calc GR . . . .
H20B H 0.1560 1.3217 0.8016 0.147 Uiso 1 1 calc GR . . . .
H20C H 0.2522 1.4008 0.7659 0.147 Uiso 1 1 calc GR . . . .
C51 C 0.1406(6) 1.4725(6) 0.6571(4) 0.0536(17) Uani 1 1 d . . . . .
P3 P 0.1866(3) 0.6484(3) 1.02182(15) 0.0976(9) Uani 1 1 d . . . . .
F13 F 0.1083(8) 0.7437(8) 0.9955(5) 0.155(3) Uani 1 1 d . . . . .
F14 F 0.2041(17) 0.6962(13) 1.0774(9) 0.253(8) Uani 1 1 d . . . . .
F15 F 0.2937(8) 0.6951(10) 0.9745(10) 0.256(9) Uani 1 1 d . . . . .
F16 F 0.0747(17) 0.6079(13) 1.0737(8) 0.297(10) Uani 1 1 d . . . . .
F17 F 0.2659(12) 0.5556(8) 1.0428(6) 0.190(5) Uani 1 1 d . . . . .
F18 F 0.1633(13) 0.5984(12) 0.9725(8) 0.238(7) Uani 1 1 d . . . . .
P2 P 0.5781(3) 0.8728(2) 1.18177(14) 0.0942(9) Uani 1 1 d . . . . .
F7 F 0.6524(15) 0.8815(11) 1.2328(5) 0.225(7) Uani 1 1 d . . . . .
F8 F 0.5878(11) 0.7591(7) 1.2087(9) 0.240(8) Uani 1 1 d . . . . .
F9 F 0.4639(17) 0.8682(17) 1.2317(11) 0.361(14) Uani 1 1 d . . . . .
F10 F 0.5247(15) 0.8589(12) 1.1275(8) 0.237(7) Uani 1 1 d . . . . .
F11 F 0.7005(12) 0.8642(18) 1.1316(8) 0.274(9) Uani 1 1 d . . . . .
F12 F 0.5628(19) 0.9867(9) 1.1578(10) 0.283(9) Uani 1 1 d . . . . .
P1 P 0.1088(2) 0.7437(2) 1.38359(14) 0.0761(6) Uani 1 1 d . . . . .
F1 F 0.2288(9) 0.7802(8) 1.3340(5) 0.158(3) Uani 1 1 d . . . . .
F2 F 0.1605(6) 0.7510(7) 1.4456(4) 0.127(3) Uani 1 1 d . . . . .
F3 F 0.1601(7) 0.6324(6) 1.3860(6) 0.157(4) Uani 1 1 d . . . . .
F4 F 0.0571(11) 0.7370(7) 1.3241(5) 0.173(4) Uani 1 1 d . . . . .
F5 F 0.0553(8) 0.8537(6) 1.3820(4) 0.134(3) Uani 1 1 d . . . . .
F6 F -0.0060(5) 0.7022(7) 1.4390(4) 0.130(3) Uani 1 1 d . . . . .
O1S O 0.1490(13) 0.0513(12) 1.1064(8) 0.186(5) Uiso 1 1 d D . . . .
C0AA C 0.1886(19) 0.0064(15) 1.0611(12) 0.243(13) Uiso 1 1 d D . . . .
C1AA C 0.119(4) -0.002(4) 1.0114(19) 0.39(3) Uiso 1 1 d D . . . .
C2AA C 0.306(2) -0.0404(18) 1.0422(13) 0.206(9) Uiso 1 1 d 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
Au3 C21 1.970(8) . ?
Au3 C29 1.962(8) . ?
N8 C23 1.336(12) . ?
N8 C24 1.460(13) . ?
N8 C25 1.364(12) . ?
N9 C28 1.477(11) . ?
N9 C31 1.324(11) . ?
N9 C32 1.353(11) . ?
N10 C23 1.360(11) . ?
N10 C26 1.366(12) . ?
N10 C27 1.541(14) . ?
N11 C31 1.343(11) . ?
N11 C33 1.325(12) . ?
N11 C34 1.485(13) . ?
C21 C22 1.213(11) . ?
C22 C23 1.410(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.336(16) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.231(11) . ?
C30 C31 1.398(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.340(15) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
Au1 C1 1.980(8) . ?
Au1 C9 1.989(8) . ?
N1 C3 1.333(11) . ?
N1 C4 1.483(13) . ?
N1 C5 1.360(12) . ?
N3 C11 1.349(10) . ?
N3 C14 1.473(11) . ?
N3 C53 1.336(9) . ?
N4 C12 1.354(10) . ?
N4 C53 1.346(10) . ?
N4 C54 1.469(11) . ?
N13 C3 1.312(11) . ?
N13 C6 1.366(14) . ?
N13 C8 1.473(14) . ?
C1 C2 1.195(11) . ?
C2 C3 1.414(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.307(16) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C50 1.196(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.353(12) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C50 C53 1.402(10) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
Au4 C35 1.999(8) 2_676 ?
Au4 C35 1.999(8) . ?
N2 C37 1.322(10) . ?
N2 C40 1.376(11) . ?
N2 C42 1.470(11) . ?
N12 C37 1.325(10) . ?
N12 C38 1.466(13) . ?
N12 C39 1.363(12) . ?
C35 C36 1.187(11) . ?
C36 C37 1.417(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C40 1.329(15) . ?
C40 H40 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
Au2 C15 1.983(8) . ?
Au2 C15 1.983(8) 2_686 ?
N6 C17 1.432(13) . ?
N6 C18 1.354(12) . ?
N6 C51 1.354(10) . ?
N7 C19 1.369(12) . ?
N7 C20 1.488(13) . ?
N7 C51 1.322(10) . ?
C15 C16 1.197(11) . ?
C16 C51 1.416(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.327(15) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
P3 F13 1.584(9) . ?
P3 F14 1.520(13) . ?
P3 F15 1.479(11) . ?
P3 F16 1.525(13) . ?
P3 F17 1.537(10) . ?
P3 F18 1.454(10) . ?
P2 F7 1.576(11) . ?
P2 F8 1.526(10) . ?
P2 F9 1.458(12) . ?
P2 F10 1.485(11) . ?
P2 F11 1.546(13) . ?
P2 F12 1.525(12) . ?
P1 F1 1.564(8) . ?
P1 F2 1.591(8) . ?
P1 F3 1.567(8) . ?
P1 F4 1.539(8) . ?
P1 F5 1.561(7) . ?
P1 F6 1.582(7) . ?
O1S C0AA 1.201(17) . ?
C0AA C1AA 1.513(19) . ?
C0AA C2AA 1.456(18) . ?

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
C29 Au3 C21 178.6(3) . . ?
C23 N8 C24 124.6(8) . . ?
C23 N8 C25 108.5(8) . . ?
C25 N8 C24 126.9(9) . . ?
C31 N9 C28 124.1(7) . . ?
C31 N9 C32 110.0(8) . . ?
C32 N9 C28 125.9(8) . . ?
C23 N10 C26 107.8(8) . . ?
C23 N10 C27 124.5(7) . . ?
C26 N10 C27 127.7(8) . . ?
C31 N11 C34 124.0(8) . . ?
C33 N11 C31 110.4(8) . . ?
C33 N11 C34 125.6(9) . . ?
C22 C21 Au3 178.7(8) . . ?
C21 C22 C23 175.8(9) . . ?
N8 C23 N10 107.8(7) . . ?
N8 C23 C22 126.2(8) . . ?
N10 C23 C22 126.0(8) . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C25 H25 126.0 . . ?
C26 C25 N8 108.1(9) . . ?
C26 C25 H25 126.0 . . ?
N10 C26 H26 126.1 . . ?
C25 C26 N10 107.9(8) . . ?
C25 C26 H26 126.1 . . ?
N10 C27 H27A 109.5 . . ?
N10 C27 H27B 109.5 . . ?
N10 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N9 C28 H28A 109.5 . . ?
N9 C28 H28B 109.5 . . ?
N9 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Au3 175.7(7) . . ?
C29 C30 C31 178.8(9) . . ?
N9 C31 N11 105.6(7) . . ?
N9 C31 C30 127.4(7) . . ?
N11 C31 C30 127.0(8) . . ?
N9 C32 H32 126.7 . . ?
C33 C32 N9 106.6(9) . . ?
C33 C32 H32 126.7 . . ?
N11 C33 C32 107.4(8) . . ?
N11 C33 H33 126.3 . . ?
C32 C33 H33 126.3 . . ?
N11 C34 H34A 109.5 . . ?
N11 C34 H34B 109.5 . . ?
N11 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1 Au1 C9 174.5(3) . . ?
C3 N1 C4 126.0(8) . . ?
C3 N1 C5 107.9(8) . . ?
C5 N1 C4 125.9(9) . . ?
C11 N3 C14 127.9(7) . . ?
C53 N3 C11 109.9(6) . . ?
C53 N3 C14 122.1(7) . . ?
C12 N4 C54 125.1(7) . . ?
C53 N4 C12 109.3(7) . . ?
C53 N4 C54 125.6(7) . . ?
C3 N13 C6 108.8(8) . . ?
C3 N13 C8 125.8(9) . . ?
C6 N13 C8 125.4(10) . . ?
C2 C1 Au1 174.9(8) . . ?
C1 C2 C3 176.9(10) . . ?
N1 C3 C2 125.5(8) . . ?
N13 C3 N1 107.8(7) . . ?
N13 C3 C2 126.7(8) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5 125.9 . . ?
C6 C5 N1 108.1(9) . . ?
C6 C5 H5 125.9 . . ?
N13 C6 H6 126.4 . . ?
C5 C6 N13 107.2(9) . . ?
C5 C6 H6 126.4 . . ?
N13 C8 H8A 109.5 . . ?
N13 C8 H8B 109.5 . . ?
N13 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C50 C9 Au1 172.9(8) . . ?
N3 C11 H11 126.4 . . ?
N3 C11 C12 107.1(7) . . ?
C12 C11 H11 126.4 . . ?
N4 C12 H12 126.4 . . ?
C11 C12 N4 107.1(7) . . ?
C11 C12 H12 126.4 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C50 C53 178.9(9) . . ?
N3 C53 N4 106.5(6) . . ?
N3 C53 C50 126.8(7) . . ?
N4 C53 C50 126.7(7) . . ?
N4 C54 H54A 109.5 . . ?
N4 C54 H54B 109.5 . . ?
N4 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C35 Au4 C35 180.0 . 2_676 ?
C37 N2 C40 109.1(8) . . ?
C37 N2 C42 125.0(7) . . ?
C40 N2 C42 125.9(8) . . ?
C37 N12 C38 125.2(8) . . ?
C37 N12 C39 108.9(8) . . ?
C39 N12 C38 125.9(8) . . ?
C36 C35 Au4 177.5(7) . . ?
C35 C36 C37 174.5(9) . . ?
N2 C37 N12 107.7(7) . . ?
N2 C37 C36 125.4(7) . . ?
N12 C37 C36 126.9(7) . . ?
N12 C38 H38A 109.5 . . ?
N12 C38 H38B 109.5 . . ?
N12 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N12 C39 H39 126.1 . . ?
C40 C39 N12 107.8(8) . . ?
C40 C39 H39 126.1 . . ?
N2 C40 H40 126.7 . . ?
C39 C40 N2 106.5(9) . . ?
C39 C40 H40 126.7 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C15 Au2 C15 180.0 2_686 . ?
C18 N6 C17 125.5(9) . . ?
C18 N6 C51 109.3(8) . . ?
C51 N6 C17 125.3(8) . . ?
C19 N7 C20 124.5(8) . . ?
C51 N7 C19 109.8(8) . . ?
C51 N7 C20 125.7(8) . . ?
C16 C15 Au2 174.9(7) . . ?
C15 C16 C51 177.7(9) . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18 126.2 . . ?
C19 C18 N6 107.6(9) . . ?
C19 C18 H18 126.2 . . ?
N7 C19 H19 126.4 . . ?
C18 C19 N7 107.2(9) . . ?
C18 C19 H19 126.4 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C51 C16 125.4(7) . . ?
N7 C51 N6 106.1(7) . . ?
N7 C51 C16 128.4(7) . . ?
F14 P3 F13 91.1(7) . . ?
F14 P3 F16 86.1(11) . . ?
F14 P3 F17 91.5(7) . . ?
F15 P3 F13 90.1(6) . . ?
F15 P3 F14 89.6(11) . . ?
F15 P3 F16 175.0(11) . . ?
F15 P3 F17 87.8(8) . . ?
F16 P3 F13 87.5(9) . . ?
F16 P3 F17 94.8(9) . . ?
F17 P3 F13 176.6(7) . . ?
F18 P3 F13 89.6(7) . . ?
F18 P3 F14 175.8(12) . . ?
F18 P3 F15 94.5(12) . . ?
F18 P3 F16 89.8(12) . . ?
F18 P3 F17 87.9(7) . . ?
F8 P2 F7 86.6(8) . . ?
F8 P2 F11 88.5(11) . . ?
F9 P2 F7 96.1(13) . . ?
F9 P2 F8 84.9(11) . . ?
F9 P2 F10 91.8(14) . . ?
F9 P2 F11 173.3(13) . . ?
F9 P2 F12 92.3(12) . . ?
F10 P2 F7 171.5(10) . . ?
F10 P2 F8 90.9(9) . . ?
F10 P2 F11 88.1(10) . . ?
F10 P2 F12 89.7(10) . . ?
F11 P2 F7 83.7(9) . . ?
F12 P2 F7 93.3(9) . . ?
F12 P2 F8 177.1(11) . . ?
F12 P2 F11 94.4(12) . . ?
F1 P1 F2 87.9(5) . . ?
F1 P1 F3 88.6(5) . . ?
F1 P1 F6 174.7(5) . . ?
F3 P1 F2 91.4(6) . . ?
F3 P1 F6 89.0(5) . . ?
F4 P1 F1 92.8(6) . . ?
F4 P1 F2 179.2(6) . . ?
F4 P1 F3 89.0(6) . . ?
F4 P1 F5 90.9(5) . . ?
F4 P1 F6 91.9(6) . . ?
F5 P1 F1 92.6(5) . . ?
F5 P1 F2 88.7(5) . . ?
F5 P1 F3 178.9(5) . . ?
F5 P1 F6 89.9(5) . . ?
F6 P1 F2 87.5(4) . . ?
O1S C0AA C1AA 122(2) . . ?
O1S C0AA C2AA 128(2) . . ?
C2AA C0AA C1AA 110(3) . . ?


####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1437005'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2013-04-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H22 Au N2 O2, F6 P'
_chemical_formula_sum            'C16 H20 Au F6 N2 O2 P'
_chemical_formula_weight         614.28
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x+1/2, -y+1/2, -z'
3 '-x, y+1/2, -z+1/2'
4 '-x+1/2, -y, z+1/2'

_cell_length_a                   7.32390(10)
_cell_length_b                   13.6625(3)
_cell_length_c                   21.1998(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2121.31(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    295
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    14.363
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13241
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         101
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_interval_time  1
_reflns_number_gt                3320
_reflns_number_total             3802
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3802
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0348P)²+13.4888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1367
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.72696(7) 0.42824(4) 0.53674(2) 0.05778(19) Uani 1 1 d . . .
P1 P 0.0329(6) 0.6825(3) 0.30229(19) 0.0684(10) Uani 1 1 d . . .
F2 F -0.172(2) 0.6956(18) 0.3016(8) 0.192(8) Uani 1 1 d . . .
F3 F -0.001(3) 0.618(2) 0.3567(13) 0.277(16) Uani 1 1 d . . .
F4 F 0.014(4) 0.612(3) 0.2515(16) 0.33(2) Uani 1 1 d . . .
F5 F 0.234(2) 0.665(2) 0.3020(10) 0.276(15) Uani 1 1 d . . .
N1 N 0.0915(16) 0.4558(8) 0.6671(5) 0.060(3) Uani 1 1 d . . .
N2 N 1.3640(16) 0.5499(7) 0.4397(5) 0.056(3) Uani 1 1 d . . .
O1 O 1.3117(11) 0.4189(7) 0.3805(5) 0.070(2) Uani 1 1 d . . .
C1 C 0.487(3) 0.4110(11) 0.5814(7) 0.073(4) Uani 1 1 d . . .
C2 C 0.342(2) 0.4013(11) 0.6073(7) 0.067(4) Uani 1 1 d . . .
C3 C 0.1803(17) 0.3875(10) 0.6382(6) 0.052(3) Uani 1 1 d . . .
C4 C 0.162(2) 0.5568(11) 0.6731(9) 0.090(5) Uani 1 1 d D . .
H4A H 0.1865 0.5850 0.6320 0.108 Uiso 1 1 calc R . .
H4B H 0.2724 0.5585 0.6982 0.108 Uiso 1 1 calc R . .
C7 C -0.0824(17) 0.4385(12) 0.7011(8) 0.073(4) Uani 1 1 d D . .
H7A H -0.0648 0.3943 0.7364 0.088 Uiso 1 1 calc R . .
H7B H -0.1743 0.4116 0.6732 0.088 Uiso 1 1 calc R . .
O2 O 0.0986(14) 0.3011(7) 0.6383(6) 0.080(3) Uani 1 1 d . . .
C9 C 0.953(2) 0.4441(11) 0.4908(7) 0.062(3) Uani 1 1 d . . .
C10 C 1.0924(18) 0.4589(10) 0.4616(7) 0.064(3) Uani 1 1 d . . .
C11 C 1.2570(19) 0.4772(8) 0.4272(6) 0.055(3) Uani 1 1 d . . .
C12 C 1.5282(15) 0.5765(11) 0.4031(6) 0.056(3) Uani 1 1 d . . .
H12A H 1.4981 0.5902 0.3594 0.068 Uiso 1 1 calc R . .
H12B H 1.6193 0.5250 0.4047 0.068 Uiso 1 1 calc R . .
C13 C 1.594(2) 0.6683(12) 0.4371(8) 0.078(4) Uani 1 1 d U . .
H13A H 1.7033 0.6539 0.4609 0.094 Uiso 1 1 calc R . .
H13B H 1.6221 0.7189 0.4065 0.094 Uiso 1 1 calc R . .
C14 C 1.460(3) 0.7003(16) 0.4768(11) 0.108(6) Uani 1 1 d U . .
H14A H 1.3965 0.7551 0.4577 0.130 Uiso 1 1 calc R . .
H14B H 1.5144 0.7227 0.5159 0.130 Uiso 1 1 calc R . .
C15 C 1.328(2) 0.6216(11) 0.4903(8) 0.072(4) Uani 1 1 d . . .
H15A H 1.2039 0.6456 0.4885 0.087 Uiso 1 1 calc R . .
H15B H 1.3503 0.5932 0.5316 0.087 Uiso 1 1 calc R . .
C16 C 1.196(3) 0.3424(14) 0.3576(10) 0.105(6) Uani 1 1 d . . .
H16A H 1.2187 0.3320 0.3136 0.158 Uiso 1 1 calc R . .
H16B H 1.0702 0.3608 0.3635 0.158 Uiso 1 1 calc R . .
H16C H 1.2201 0.2832 0.3805 0.158 Uiso 1 1 calc R . .
F0AA F 0.056(5) 0.752(3) 0.3516(14) 0.33(2) Uani 1 1 d . . .
F8 F 0.076(4) 0.763(2) 0.2543(12) 0.282(15) Uani 1 1 d . . .
C0AA C -0.136(3) 0.5388(12) 0.7236(11) 0.117(8) Uani 1 1 d D . .
H0AA H -0.2513 0.5577 0.7047 0.141 Uiso 1 1 calc R . .
H0AB H -0.1510 0.5383 0.7691 0.141 Uiso 1 1 calc R . .
C1AA C 0.008(3) 0.6099(15) 0.7057(14) 0.134(10) Uani 1 1 d D . .
H1AA H 0.0539 0.6426 0.7431 0.160 Uiso 1 1 calc R . .
H1AB H -0.0426 0.6591 0.6777 0.160 Uiso 1 1 calc R . .
C17A C 0.181(3) 0.2227(13) 0.6023(13) 0.135(10) Uani 1 1 d . . .
H17A H 0.2055 0.2451 0.5602 0.203 Uiso 1 1 calc R . .
H17B H 0.0984 0.1681 0.6006 0.203 Uiso 1 1 calc R . .
H17C H 0.2927 0.2029 0.6220 0.203 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 2.008(19) . ?
Au1 C9 1.936(14) . ?
P1 F2 1.512(15) . ?
P1 F3 1.474(16) . ?
P1 F4 1.46(2) . ?
P1 F5 1.494(15) . ?
P1 F0AA 1.42(2) . ?
P1 F8 1.53(2) . ?
N1 C3 1.292(16) . ?
N1 C4 1.477(19) . ?
N1 C7 1.483(16) . ?
N2 C11 1.293(16) . ?
N2 C12 1.476(15) . ?
N2 C15 1.477(17) . ?
O1 C11 1.332(15) . ?
O1 C16 1.431(19) . ?
C1 C2 1.21(2) . ?
C2 C3 1.364(18) . ?
C3 O2 1.324(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C1AA 1.507(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C0AA 1.502(16) . ?
O2 C17A 1.446(19) . ?
C9 C10 1.207(18) . ?
C10 C11 1.432(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.52(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.36(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.47(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C1AA 1.484(17) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 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
C9 Au1 C1 177.9(6) . . ?
F2 P1 F8 96.4(15) . . ?
F3 P1 F2 84.9(12) . . ?
F3 P1 F5 94.2(13) . . ?
F3 P1 F8 170(2) . . ?
F4 P1 F2 88.7(15) . . ?
F4 P1 F3 99(2) . . ?
F4 P1 F5 89.2(17) . . ?
F4 P1 F8 90.3(19) . . ?
F5 P1 F2 177.5(16) . . ?
F5 P1 F8 84.8(15) . . ?
F0AA P1 F2 92.5(18) . . ?
F0AA P1 F3 81.1(19) . . ?
F0AA P1 F4 178.7(18) . . ?
F0AA P1 F5 90(2) . . ?
F0AA P1 F8 89.1(19) . . ?
C3 N1 C4 122.7(11) . . ?
C3 N1 C7 123.2(11) . . ?
C4 N1 C7 114.0(11) . . ?
C11 N2 C12 125.1(11) . . ?
C11 N2 C15 123.5(11) . . ?
C12 N2 C15 111.3(10) . . ?
C11 O1 C16 120.6(11) . . ?
C2 C1 Au1 178.9(14) . . ?
C1 C2 C3 177.7(17) . . ?
N1 C3 C2 124.3(13) . . ?
N1 C3 O2 114.6(11) . . ?
O2 C3 C2 121.0(13) . . ?
N1 C4 H4A 111.1 . . ?
N1 C4 H4B 111.1 . . ?
N1 C4 C1AA 103.3(13) . . ?
H4A C4 H4B 109.1 . . ?
C1AA C4 H4A 111.1 . . ?
C1AA C4 H4B 111.1 . . ?
N1 C7 H7A 111.1 . . ?
N1 C7 H7B 111.1 . . ?
N1 C7 C0AA 103.5(13) . . ?
H7A C7 H7B 109.0 . . ?
C0AA C7 H7A 111.1 . . ?
C0AA C7 H7B 111.1 . . ?
C3 O2 C17A 118.1(13) . . ?
C10 C9 Au1 176.7(13) . . ?
C9 C10 C11 179.6(16) . . ?
N2 C11 O1 115.5(11) . . ?
N2 C11 C10 122.6(12) . . ?
O1 C11 C10 121.9(11) . . ?
N2 C12 H12A 111.3 . . ?
N2 C12 H12B 111.3 . . ?
N2 C12 C13 102.1(10) . . ?
H12A C12 H12B 109.2 . . ?
C13 C12 H12A 111.3 . . ?
C13 C12 H12B 111.3 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 C12 109.3(14) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.9(17) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
N2 C15 H15A 111.1 . . ?
N2 C15 H15B 111.1 . . ?
C14 C15 N2 103.1(12) . . ?
C14 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C0AA H0AA 109.8 . . ?
C7 C0AA H0AB 109.8 . . ?
H0AA C0AA H0AB 108.3 . . ?
C1AA C0AA C7 109.3(14) . . ?
C1AA C0AA H0AA 109.8 . . ?
C1AA C0AA H0AB 109.8 . . ?
C4 C1AA H1AA 109.8 . . ?
C4 C1AA H1AB 109.8 . . ?
C0AA C1AA C4 109.4(15) . . ?
C0AA C1AA H1AA 109.8 . . ?
C0AA C1AA H1AB 109.8 . . ?
H1AA C1AA H1AB 108.2 . . ?
O2 C17A H17A 109.5 . . ?
O2 C17A H17B 109.5 . . ?
O2 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?

####################################################################### 
# 
# 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_david80_0m-mon
_database_code_depnum_ccdc_archive 'CCDC 1437006'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2014-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C36 H36 Au2 N4), 0.5(C4 H6 N2), F6 P'
_chemical_formula_sum            'C20 H21 Au F6 N3 P'
_chemical_formula_weight         645.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'

_cell_length_a                   15.7075(7)
_cell_length_b                   6.8525(3)
_cell_length_c                   20.3447(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2189.81(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    436
_cell_measurement_temperature    100
_cell_measurement_theta_max      45
_cell_measurement_theta_min      3
_exptl_absorpt_coefficient_mu    13.900
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19234
_diffrn_reflns_theta_full        66.27
_diffrn_reflns_theta_max         66.27
_diffrn_reflns_theta_min         3.55
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 PROTEUM diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2063
_reflns_number_total             2073
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.808
_refine_diff_density_min         -2.593
_refine_diff_density_rms         0.288
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2073
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0480P)²+38.4390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1324
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N3) = Uanis(C20) = Uanis(C19)
3. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H6C(0.5) H7A(0.5) H7B(0.5) H7C(0.5) H15A(0.5)
 H15B(0.5) H15C(0.5) H16A(0.5) H16B(0.5) H16C(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C10(H10), C11(H11), C12(H12)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.94431(3) 0.2500 0.42228(2) 0.0294(2) Uani 1 d . . 2 S T P
C1 C 1.2207(8) 0.2500 0.6731(6) 0.033(3) Uani 1 d . . 2 S T P
H1 H 1.2070 0.2500 0.7175 0.040 Uiso 1 calc . . 2 RS T P
C2 C 1.3040(8) 0.2500 0.6543(7) 0.033(3) Uani 1 d . . 2 S T P
H2 H 1.3467 0.2500 0.6860 0.040 Uiso 1 calc . . 2 RS T P
C3 C 1.3256(9) 0.2500 0.5870(7) 0.039(3) Uani 1 d . . 2 S T P
H3 H 1.3823 0.2500 0.5738 0.047 Uiso 1 calc . . 2 RS T P
C4 C 1.2602(8) 0.2500 0.5410(6) 0.030(3) Uani 1 d . . 2 S T P
C5 C 1.1754(7) 0.2500 0.5608(6) 0.025(2) Uani 1 d . . 2 S T P
C6 C 1.2815(9) 0.2500 0.4680(7) 0.042(3) Uani 1 d . . 2 S T P
H6A H 1.2753 0.1203 0.4508 0.063 Uiso 0.50 calc A -1 1 GR . .
H6B H 1.3391 0.2932 0.4619 0.063 Uiso 0.50 calc A -1 1 GR . .
H6C H 1.2435 0.3365 0.4453 0.063 Uiso 0.50 calc A -1 1 GR . .
C7 C 1.0689(7) 0.2500 0.6501(6) 0.031(3) Uani 1 d . . 2 S T P
H7A H 1.0671 0.2816 0.6960 0.047 Uiso 0.50 calc B -1 1 GR . .
H7B H 1.0445 0.1231 0.6432 0.047 Uiso 0.50 calc B -1 1 GR . .
H7C H 1.0371 0.3452 0.6257 0.047 Uiso 0.50 calc B -1 1 GR . .
C8 C 1.1064(8) 0.2500 0.5163(6) 0.030(3) Uani 1 d . . 2 S T P
C9 C 1.0484(7) 0.2500 0.4762(6) 0.027(3) Uani 1 d . . 2 S T P
C10 C 0.5293(9) 0.2500 0.3301(7) 0.041(3) Uani 1 d . . 2 S T P
H10 H 0.4806 0.2500 0.3561 0.049 Uiso 1 calc . . 2 RS T P
C11 C 0.5212(9) 0.2500 0.2638(7) 0.042(3) Uani 1 d . . 2 S T P
H11 H 0.4676 0.2500 0.2442 0.051 Uiso 1 calc . . 2 RS T P
C12 C 0.5941(10) 0.2500 0.2259(7) 0.052(4) Uani 1 d . . 2 S T P
H12 H 0.5896 0.2500 0.1803 0.062 Uiso 1 calc . . 2 RS T P
C13 C 0.6721(8) 0.2500 0.2544(6) 0.034(3) Uani 1 d . . 2 S T P
C14 C 0.6791(8) 0.2500 0.3228(6) 0.033(3) Uani 1 d . . 2 S T P
C15 C 0.7508(11) 0.2500 0.2139(7) 0.059(5) Uani 1 d . . 2 S T P
H15A H 0.7919 0.1635 0.2331 0.088 Uiso 0.50 calc C -1 1 GR . .
H15B H 0.7738 0.3797 0.2122 0.088 Uiso 0.50 calc C -1 1 GR . .
H15C H 0.7375 0.2068 0.1702 0.088 Uiso 0.50 calc C -1 1 GR . .
C16 C 0.6150(10) 0.2500 0.4320(6) 0.043(3) Uani 1 d . . 2 S T P
H16A H 0.6087 0.3809 0.4482 0.065 Uiso 0.50 calc D -1 1 GR . .
H16B H 0.6698 0.2001 0.4444 0.065 Uiso 0.50 calc D -1 1 GR . .
H16C H 0.5712 0.1690 0.4505 0.065 Uiso 0.50 calc D -1 1 GR . .
C17 C 0.7636(8) 0.2500 0.3526(6) 0.033(3) Uani 1 d . . 2 S T P
C18 C 0.8323(9) 0.2500 0.3750(7) 0.035(3) Uani 1 d . . 2 S T P
N1 N 1.1574(6) 0.2500 0.6276(5) 0.026(2) Uani 1 d . . 2 S T P
N2 N 0.6075(7) 0.2500 0.3597(5) 0.035(2) Uani 1 d . . 2 S T P
C19 C 0.8563(11) 0.2500 0.5707(8) 0.075(3) Uani 1 d . . 2 S T P
H19A H 0.9001 0.3401 0.5579 0.113 Uiso 0.50 calc E -1 1 GR . .
H19B H 0.8032 0.2887 0.5513 0.113 Uiso 0.50 calc E -1 1 GR . .
H19C H 0.8710 0.1213 0.5559 0.113 Uiso 0.50 calc E -1 1 GR . .
C20 C 0.8485(11) 0.2500 0.6396(9) 0.075(3) Uani 1 d . . 2 S T P
N3 N 0.8447(9) 0.2500 0.6950(7) 0.075(3) Uani 1 d . . 2 S T P
F1 F 0.6240(5) 0.0869(13) 0.6697(4) 0.080(2) Uani 1 d . . 1 . . .
F2 F 0.6614(6) 0.2500 0.5776(5) 0.083(4) Uani 1 d . . 2 S T P
F3 F 0.5380(4) 0.0878(11) 0.5803(3) 0.0628(18) Uani 1 d . . 1 . . .
F4 F 0.5014(6) 0.2500 0.6712(5) 0.082(4) Uani 1 d . . 2 S T P
P1 P 0.5808(2) 0.2500 0.62567(18) 0.0403(8) Uani 1 d . . 2 S T P


_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 C9 1.969(10) . ?
Au1 C18 2.006(12) . ?
C1 C2 1.363(18) . ?
C1 N1 1.358(16) . ?
C2 C3 1.41(2) . ?
C3 C4 1.391(19) . ?
C4 C5 1.391(17) . ?
C4 C6 1.521(18) . ?
C5 C8 1.412(17) . ?
C5 N1 1.388(15) . ?
C7 N1 1.463(14) . ?
C8 C9 1.223(17) . ?
C10 C11 1.36(2) . ?
C10 N2 1.367(18) . ?
C11 C12 1.38(2) . ?
C12 C13 1.356(19) . ?
C13 C14 1.395(18) . ?
C13 C15 1.49(2) . ?
C14 C17 1.460(18) . ?
C14 N2 1.352(17) . ?
C16 N2 1.477(16) . ?
C17 C18 1.171(18) . ?
C19 C20 1.41(2) . ?
C20 N3 1.13(2) . ?
F1 P1 1.584(7) . ?
F2 P1 1.599(10) . ?
F3 P1 1.594(7) . ?
F4 P1 1.554(10) . ?
P1 F1 1.584(7) 8_565 ?
P1 F3 1.594(7) 8_565 ?

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
C9 Au1 C18 174.8(6) . . ?
N1 C1 C2 120.8(11) . . ?
C1 C2 C3 120.2(12) . . ?
C4 C3 C2 118.4(12) . . ?
C3 C4 C6 119.7(12) . . ?
C5 C4 C3 120.8(12) . . ?
C5 C4 C6 119.5(11) . . ?
C4 C5 C8 123.3(11) . . ?
N1 C5 C4 118.6(10) . . ?
N1 C5 C8 118.0(10) . . ?
C9 C8 C5 178.0(13) . . ?
C8 C9 Au1 172.0(11) . . ?
C11 C10 N2 121.5(13) . . ?
C10 C11 C12 118.5(13) . . ?
C13 C12 C11 120.7(13) . . ?
C12 C13 C14 119.8(13) . . ?
C12 C13 C15 121.0(12) . . ?
C14 C13 C15 119.2(12) . . ?
C13 C14 C17 119.0(12) . . ?
N2 C14 C13 119.2(12) . . ?
N2 C14 C17 121.7(11) . . ?
C18 C17 C14 178.4(14) . . ?
C17 C18 Au1 174.3(13) . . ?
C1 N1 C5 121.1(10) . . ?
C1 N1 C7 118.8(10) . . ?
C5 N1 C7 120.0(10) . . ?
C10 N2 C16 120.6(12) . . ?
C14 N2 C10 120.2(11) . . ?
C14 N2 C16 119.2(11) . . ?
N3 C20 C19 178.0(19) . . ?
F1 P1 F1 89.7(6) 8_565 . ?
F1 P1 F2 90.4(4) 8_565 . ?
F1 P1 F2 90.4(4) . . ?
F1 P1 F3 179.0(5) 8_565 . ?
F1 P1 F3 179.0(5) . 8_565 ?
F1 P1 F3 90.9(4) 8_565 8_565 ?
F1 P1 F3 90.9(4) . . ?
F3 P1 F2 88.9(4) 8_565 . ?
F3 P1 F2 88.9(4) . . ?
F3 P1 F3 88.4(5) 8_565 . ?
F4 P1 F1 90.4(4) . . ?
F4 P1 F1 90.4(4) . 8_565 ?
F4 P1 F2 178.9(6) . . ?
F4 P1 F3 90.4(4) . 8_565 ?
F4 P1 F3 90.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
