# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1901804'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2019-03-07 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_date             2016-05-18T12:11:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C10 H14 Au F3 N5 O2 P'
_chemical_formula_sum            'C10 H14 Au F3 N5 O2 P'
_chemical_formula_weight         521.2
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1858(5)
_cell_length_b                   7.6550(7)
_cell_length_c                   15.5113(14)
_cell_angle_alpha                103.280(3)
_cell_angle_beta                 101.295(6)
_cell_angle_gamma                93.609(6)
_cell_volume                     809.11(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2928
_cell_measurement_theta_min      2.752
_cell_measurement_theta_max      27.445
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492

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

_exptl_absorpt_coefficient_mu    9.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_T_max  0.439

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.061626
_diffrn_orient_matrix_ub_12      0.01331
_diffrn_orient_matrix_ub_13      -0.050969
_diffrn_orient_matrix_ub_21      0.128665
_diffrn_orient_matrix_ub_22      0.003385
_diffrn_orient_matrix_ub_23      0.039601
_diffrn_orient_matrix_ub_31      -0.006893
_diffrn_orient_matrix_ub_32      -0.134389
_diffrn_orient_matrix_ub_33      -0.020917
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_number            9758
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.752
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.955
_reflns_Friedel_coverage         0
_reflns_number_total             3528
_reflns_number_gt                3152
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   geom
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²+1.6260P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3528
_refine_ls_number_parameters     199
_refine_ls_number_restraints     62
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.212
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.194

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
Au Au 0.77100(5) 0.61382(4) 0.82517(2) 0.05138(15) Uani 1 1 d . . . . .
P P 0.7637(4) 0.6835(4) 0.69219(17) 0.0602(6) Uani 1 1 d . . . . .
C1 C 0.852(2) 0.9148(19) 0.7039(9) 0.092(4) Uani 1 1 d . . . . .
H1A H 0.9803 0.9394 0.7392 0.138 Uiso 1 1 calc R U . . .
H1B H 0.8496 0.9351 0.6449 0.138 Uiso 1 1 calc R U . . .
H1C H 0.7722 0.9932 0.7338 0.138 Uiso 1 1 calc R U . . .
C2 C 0.5248(16) 0.6570(16) 0.6255(7) 0.071(3) Uani 1 1 d . . . . .
H2A H 0.4678 0.5355 0.6163 0.106 Uiso 1 1 calc R U . . .
H2B H 0.4507 0.7398 0.6567 0.106 Uiso 1 1 calc R U . . .
H2C H 0.5281 0.6817 0.5678 0.106 Uiso 1 1 calc R U . . .
C3 C 0.898(2) 0.548(2) 0.6199(9) 0.099(4) Uani 1 1 d . . . . .
H3A H 1.0281 0.5561 0.652 0.149 Uiso 1 1 calc R U . . .
H3B H 0.8426 0.4238 0.6032 0.149 Uiso 1 1 calc R U . . .
H3C H 0.8942 0.5906 0.5662 0.149 Uiso 1 1 calc R U . . .
N1 N 0.7646(10) 0.5578(9) 0.9489(5) 0.0497(15) Uani 1 1 d . U . . .
C4 C 0.7398(10) 0.6692(12) 1.0237(6) 0.0541(19) Uani 1 1 d . U . . .
H4 H 0.735 0.7926 1.0308 0.065 Uiso 1 1 calc R U . . .
N2 N 0.7227(10) 0.5827(9) 1.0882(5) 0.0520(15) Uani 1 1 d . U . . .
H2 H 0.7057 0.63 1.1416 0.062 Uiso 1 1 calc R U . . .
C5 C 0.7372(12) 0.4042(9) 1.0525(5) 0.0477(16) Uani 1 1 d D U . . .
C6 C 0.7626(12) 0.3895(9) 0.9666(5) 0.0463(16) Uani 1 1 d D U . . .
N3 N 0.7856(15) 0.2333(10) 0.9098(5) 0.068(2) Uani 1 1 d D U . . .
C7 C 0.780(2) 0.0948(12) 0.9466(7) 0.081(3) Uani 1 1 d D U . . .
H7 H 0.8009 -0.0151 0.9114 0.097 Uiso 1 1 calc R U . . .
N4 N 0.7476(15) 0.0929(10) 1.0288(6) 0.071(2) Uani 1 1 d D U . . .
C8 C 0.7277(13) 0.2504(10) 1.0859(5) 0.0532(18) Uani 1 1 d D U . . .
N5 N 0.6966(12) 0.2490(11) 1.1681(5) 0.062(2) Uani 1 1 d D U . . .
H5A H 0.6894 0.1489 1.1842 0.075 Uiso 1 1 calc DR U . . .
H5B H 0.6838 0.3481 1.2048 0.075 Uiso 1 1 calc DR U . . .
C9 C 0.3166(16) 0.1788(15) 0.7066(7) 0.066(2) Uani 1 1 d . U . . .
F1 F 0.2417(18) -0.0462(12) 0.5658(7) 0.139(4) Uani 1 1 d . U . . .
F2 F 0.4850(17) 0.1376(19) 0.5888(7) 0.153(4) Uani 1 1 d . U . . .
F3 F 0.2153(19) 0.2253(15) 0.5587(6) 0.144(4) Uani 1 1 d . U . . .
C10 C 0.313(2) 0.1238(16) 0.6057(8) 0.080(3) Uani 1 1 d . U . . .
O1 O 0.3300(14) 0.0570(13) 0.7461(6) 0.093(3) Uani 1 1 d . U . . .
O2 O 0.3133(15) 0.3435(12) 0.7367(6) 0.088(2) Uani 1 1 d . U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au N1 2.068(7) . ?
Au P 2.238(2) . ?
P C2 1.795(11) . ?
P C1 1.798(13) . ?
P C3 1.812(13) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
N1 C4 1.324(12) . ?
N1 C6 1.377(9) . ?
C4 N2 1.339(10) . ?
C4 H4 0.93 . ?
N2 C5 1.370(10) . ?
N2 H2 0.86 . ?
C5 C6 1.361(9) . ?
C5 C8 1.394(9) . ?
C6 N3 1.353(9) . ?
N3 C7 1.317(10) . ?
C7 N4 1.343(11) . ?
C7 H7 0.93 . ?
N4 C8 1.357(10) . ?
C8 N5 1.338(10) . ?
N5 H5A 0.86 . ?
N5 H5B 0.86 . ?
C9 O1 1.227(12) . ?
C9 O2 1.243(13) . ?
C9 C10 1.520(14) . ?
F1 C10 1.327(15) . ?
F2 C10 1.313(16) . ?
F3 C10 1.326(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au P 176.7(2) . . ?
C2 P C1 104.6(6) . . ?
C2 P C3 105.4(6) . . ?
C1 P C3 106.0(8) . . ?
C2 P Au 111.9(4) . . ?
C1 P Au 113.3(4) . . ?
C3 P Au 114.7(5) . . ?
P C1 H1A 109.5 . . ?
P C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P C2 H2A 109.5 . . ?
P C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P C3 H3A 109.5 . . ?
P C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 N1 C6 105.5(7) . . ?
C4 N1 Au 128.0(6) . . ?
C6 N1 Au 126.1(5) . . ?
N1 C4 N2 111.9(8) . . ?
N1 C4 H4 124 . . ?
N2 C4 H4 124 . . ?
C4 N2 C5 106.8(7) . . ?
C4 N2 H2 126.6 . . ?
C5 N2 H2 126.6 . . ?
C6 C5 N2 106.8(6) . . ?
C6 C5 C8 119.7(7) . . ?
N2 C5 C8 133.4(7) . . ?
N3 C6 C5 124.4(7) . . ?
N3 C6 N1 126.6(7) . . ?
C5 C6 N1 109.0(7) . . ?
C7 N3 C6 112.6(7) . . ?
N3 C7 N4 127.8(8) . . ?
N3 C7 H7 116.1 . . ?
N4 C7 H7 116.1 . . ?
C7 N4 C8 119.3(7) . . ?
N5 C8 N4 119.3(7) . . ?
N5 C8 C5 124.5(7) . . ?
N4 C8 C5 116.1(7) . . ?
C8 N5 H5A 120 . . ?
C8 N5 H5B 120 . . ?
H5A N5 H5B 120 . . ?
O1 C9 O2 130.1(10) . . ?
O1 C9 C10 115.8(10) . . ?
O2 C9 C10 114.0(9) . . ?
F2 C10 F3 104.9(11) . . ?
F2 C10 F1 104.8(11) . . ?
F3 C10 F1 106.4(12) . . ?
F2 C10 C9 112.3(11) . . ?
F3 C10 C9 113.5(10) . . ?
F1 C10 C9 114.1(10) . . ?



# END of CIF
