# 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 2020

####################################################################### 
# 
# 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 1959700'
loop_
_audit_author_name
_audit_author_address
'Gleison Casagrande'
;UFMS MS
Brazil
;
_audit_update_record             
;
2019-10-16 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_shelx               
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: Block
;
_vrf_DIFF003_shelx               
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: Bruker apex II
;
_vrf_PLAT183_shelx               
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: 9896
;
_vrf_PLAT184_shelx               
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: 2.48
;
_vrf_PLAT185_shelx               
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: 26.39
;
# Added during the CSD deposition process: Wednesday 16 October 2019 03:16 PM
# end Validation Reply Form


_audit_creation_date             2019-09-10T09:05:11-00:00
_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         'C36  H36  N3  F6  P2  Au1  S1  O1'
_chemical_formula_sum            'C36 H36 Au F6 N3 O P2 S'
_chemical_formula_weight         931.64

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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                   15.6260(6)
_cell_length_b                   15.1781(6)
_cell_length_c                   16.3393(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.658(2)
_cell_angle_gamma                90
_cell_volume                     3749.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840

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

_exptl_absorpt_coefficient_mu    4.128
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.282
_shelx_estimated_absorpt_T_max   0.524

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

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_number            28644
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             7690
_reflns_number_gt                6457
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_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)+(0.0362P)²+3.1161P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7690
_refine_ls_number_parameters     518
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.61723(2) 0.49496(2) 0.88409(2) 0.04317(6) Uani 1 1 d . . . . .
C1 C 1.0426(2) 0.8537(3) 0.9501(3) 0.0668(11) Uani 1 1 d . . . . .
H1 H 1.040089 0.797207 0.971401 0.08 Uiso 1 1 calc R U . . .
C2 C 1.1224(3) 0.8986(4) 0.9663(3) 0.0810(14) Uani 1 1 d . . . . .
H2 H 1.173532 0.871606 0.997906 0.097 Uiso 1 1 calc R U . . .
C3 C 1.1267(4) 0.9811(4) 0.9368(4) 0.0878(17) Uani 1 1 d . . . . .
H3 H 1.18062 1.010482 0.948753 0.105 Uiso 1 1 calc R U . . .
C4 C 1.0534(4) 1.0214(3) 0.8902(4) 0.0852(16) Uani 1 1 d . . . . .
H4 H 1.057134 1.078316 0.870318 0.102 Uiso 1 1 calc R U . . .
C5 C 0.9713(3) 0.9775(3) 0.8714(3) 0.0660(11) Uani 1 1 d . . . . .
H5 H 0.920761 1.004902 0.838951 0.079 Uiso 1 1 calc R U . . .
C6 C 0.9669(2) 0.8932(2) 0.9021(2) 0.0519(9) Uani 1 1 d . . . . .
C7 C 0.8816(2) 0.8467(2) 0.8853(2) 0.0443(7) Uani 1 1 d . . . . .
C8 C 0.7941(2) 0.8874(2) 0.8413(2) 0.0499(8) Uani 1 1 d . . . . .
H8A H 0.786688 0.890344 0.780637 0.06 Uiso 1 1 calc R U . . .
H8B H 0.787787 0.945963 0.862806 0.06 Uiso 1 1 calc R U . . .
C9 C 0.7287(2) 0.8224(2) 0.8643(2) 0.0428(7) Uani 1 1 d . . . . .
H9 H 0.678204 0.811743 0.815785 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6980(2) 0.8536(2) 0.9400(2) 0.0448(7) Uani 1 1 d . . . . .
C11 C 0.6393(2) 0.9235(3) 0.9292(3) 0.0667(10) Uani 1 1 d . . . . .
H11 H 0.615722 0.946139 0.875281 0.08 Uiso 1 1 calc R U . . .
C12 C 0.6153(3) 0.9598(3) 0.9975(3) 0.0782(13) Uani 1 1 d . . . . .
H12 H 0.57729 1.00796 0.988968 0.094 Uiso 1 1 calc R U . . .
C13 C 0.6461(3) 0.9268(3) 1.0775(3) 0.0670(11) Uani 1 1 d . . . . .
C14 C 0.7035(3) 0.8573(3) 1.0880(3) 0.0707(11) Uani 1 1 d . . . . .
H14 H 0.724866 0.833291 1.141684 0.085 Uiso 1 1 calc R U . . .
C15 C 0.7308(3) 0.8213(2) 1.0200(2) 0.0584(9) Uani 1 1 d . . . . .
H15 H 0.771379 0.77531 1.029199 0.07 Uiso 1 1 calc R U . . .
C16 C 0.6195(4) 0.9683(4) 1.1519(4) 0.106(2) Uani 1 1 d . . . . .
H16A H 0.634043 1.02984 1.154851 0.158 Uiso 1 1 calc R U . . .
H16B H 0.650583 0.939819 1.203332 0.158 Uiso 1 1 calc R U . . .
H16C H 0.556921 0.961404 1.144697 0.158 Uiso 1 1 calc R U . . .
C17 C 0.7615(2) 0.6604(2) 0.89298(18) 0.0391(7) Uani 1 1 d . . . . .
C111 C 0.4401(2) 0.3618(2) 0.8605(2) 0.0424(7) Uani 1 1 d . . . . .
C112 C 0.4045(3) 0.3651(3) 0.7739(2) 0.0620(10) Uani 1 1 d . . . . .
H112 H 0.441712 0.364885 0.737566 0.074 Uiso 1 1 calc R U . . .
C113 C 0.3137(3) 0.3687(3) 0.7413(3) 0.0767(13) Uani 1 1 d . . . . .
H113 H 0.290044 0.368651 0.68304 0.092 Uiso 1 1 calc R U . . .
C114 C 0.2588(3) 0.3724(3) 0.7943(3) 0.0635(10) Uani 1 1 d . . . . .
H114 H 0.197903 0.375546 0.772069 0.076 Uiso 1 1 calc R U . . .
C115 C 0.2933(2) 0.3714(2) 0.8799(2) 0.0548(9) Uani 1 1 d . . . . .
H115 H 0.255927 0.375353 0.915982 0.066 Uiso 1 1 calc R U . . .
C116 C 0.3834(2) 0.3645(2) 0.9129(2) 0.0476(8) Uani 1 1 d . . . . .
H116 H 0.406236 0.361699 0.971191 0.057 Uiso 1 1 calc R U . . .
C121 C 0.5741(2) 0.3343(2) 1.0147(2) 0.0457(7) Uani 1 1 d . . . . .
C122 C 0.5951(3) 0.4000(3) 1.0746(2) 0.0600(9) Uani 1 1 d . . . . .
H122 H 0.605373 0.456791 1.058003 0.072 Uiso 1 1 calc R U . . .
C123 C 0.6012(3) 0.3827(3) 1.1589(3) 0.0721(12) Uani 1 1 d . . . . .
H123 H 0.616841 0.427387 1.198802 0.086 Uiso 1 1 calc R U . . .
C124 C 0.5844(3) 0.3000(3) 1.1835(3) 0.0673(11) Uani 1 1 d . . . . .
H124 H 0.588695 0.288253 1.240279 0.081 Uiso 1 1 calc R U . . .
C125 C 0.5614(3) 0.2347(3) 1.1249(3) 0.0737(12) Uani 1 1 d . . . . .
H125 H 0.548656 0.178742 1.141691 0.088 Uiso 1 1 calc R U . . .
C126 C 0.5566(3) 0.2510(3) 1.0406(2) 0.0665(10) Uani 1 1 d . . . . .
H126 H 0.541713 0.205772 1.001152 0.08 Uiso 1 1 calc R U . . .
C131 C 0.6025(2) 0.2697(2) 0.8556(2) 0.0470(7) Uani 1 1 d . . . . .
C132 C 0.5508(3) 0.1998(2) 0.8187(3) 0.0652(10) Uani 1 1 d . . . . .
H132 H 0.490817 0.199317 0.816752 0.078 Uiso 1 1 calc R U . . .
C133 C 0.5873(3) 0.1303(3) 0.7845(3) 0.0755(12) Uani 1 1 d . . . . .
H133 H 0.551583 0.083875 0.758901 0.091 Uiso 1 1 calc R U . . .
C134 C 0.6755(3) 0.1296(3) 0.7882(3) 0.0686(11) Uani 1 1 d . . . . .
H134 H 0.70001 0.082359 0.765752 0.082 Uiso 1 1 calc R U . . .
C135 C 0.7282(3) 0.1987(3) 0.8250(3) 0.0696(11) Uani 1 1 d . . . . .
H135 H 0.788264 0.198079 0.827391 0.084 Uiso 1 1 calc R U . . .
C136 C 0.6923(2) 0.2694(3) 0.8587(2) 0.0575(9) Uani 1 1 d . . . . .
H136 H 0.727991 0.316238 0.883112 0.069 Uiso 1 1 calc R U . . .
N2 N 0.87586(17) 0.76583(18) 0.90702(17) 0.0447(6) Uani 1 1 d . . . . .
N1 N 0.78539(16) 0.74326(17) 0.88404(16) 0.0406(6) Uani 1 1 d . . . . .
N3 N 0.82223(18) 0.60223(19) 0.92622(18) 0.0515(7) Uani 1 1 d . . . . .
H3A H 0.876866 0.617771 0.942012 0.062 Uiso 1 1 calc R U . . .
H3B H 0.807495 0.54849 0.932268 0.062 Uiso 1 1 calc R U . . .
P2A P 0.5177(4) 0.8732(7) 0.6436(5) 0.079(2) Uani 0.558(13) 1 d . . P A 1
F1A F 0.4300(8) 0.8219(15) 0.6112(11) 0.157(7) Uani 0.558(13) 1 d . . P A 1
F2A F 0.6052(8) 0.9194(8) 0.6773(9) 0.127(5) Uani 0.558(13) 1 d . . P A 1
F3A F 0.5631(9) 0.8167(10) 0.5841(13) 0.192(7) Uani 0.558(13) 1 d . . P A 1
F4A F 0.4797(10) 0.9198(9) 0.7113(10) 0.167(6) Uani 0.558(13) 1 d . . P A 1
F5A F 0.5434(6) 0.7942(10) 0.7123(11) 0.162(7) Uani 0.558(13) 1 d . . P A 1
F6A F 0.4982(6) 0.9421(14) 0.5763(11) 0.206(9) Uani 0.558(13) 1 d . . P A 1
P2B P 0.5186(3) 0.8667(7) 0.6439(4) 0.048(2) Uani 0.442(13) 1 d . . P A 2
F1B F 0.4201(9) 0.862(2) 0.6222(15) 0.194(13) Uani 0.442(13) 1 d . . P A 2
F2B F 0.6221(8) 0.8821(15) 0.6660(12) 0.156(9) Uani 0.442(13) 1 d . . P A 2
F3B F 0.5161(6) 0.8621(8) 0.5465(4) 0.076(3) Uani 0.442(13) 1 d . . P A 2
F4B F 0.5225(8) 0.8762(15) 0.7366(5) 0.142(7) Uani 0.442(13) 1 d . . P A 2
F5B F 0.5428(14) 0.7789(9) 0.6546(12) 0.196(10) Uani 0.442(13) 1 d . . P A 2
F6B F 0.5081(14) 0.9696(9) 0.6280(10) 0.182(9) Uani 0.442(13) 1 d . . P A 2
P1 P 0.55942(6) 0.36163(5) 0.90402(5) 0.04254(19) Uani 1 1 d . . . . .
S1 S 0.65011(5) 0.63826(6) 0.85655(6) 0.0502(2) Uani 1 1 d . . . . .
O1 O 0.8191(2) 0.4246(2) 0.9938(3) 0.0973(11) Uani 1 1 d . . . . .
H1A H 0.862822 0.411121 0.977477 0.146 Uiso 1 1 calc R U . . .
C18 C 0.8300(4) 0.3891(8) 1.0873(5) 0.228(7) Uani 1 1 d . . . . .
H181 H 0.806698 0.330348 1.085264 0.342 Uiso 1 1 calc R U . . .
H182 H 0.798294 0.426826 1.116592 0.342 Uiso 1 1 calc R U . . .
H183 H 0.891521 0.388593 1.116701 0.342 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2729(8) . ?
Au1 S1 2.3053(8) . ?
C1 C6 1.379(5) . ?
C1 C2 1.387(5) . ?
C1 H1 0.93 . ?
C2 C3 1.348(7) . ?
C2 H2 0.93 . ?
C3 C4 1.351(8) . ?
C3 H3 0.93 . ?
C4 C5 1.408(6) . ?
C4 H4 0.93 . ?
C5 C6 1.383(5) . ?
C5 H5 0.93 . ?
C6 C7 1.471(4) . ?
C7 N2 1.287(4) . ?
C7 C8 1.507(5) . ?
C8 C9 1.534(4) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 N1 1.479(4) . ?
C9 C10 1.511(5) . ?
C9 H9 0.98 . ?
C10 C15 1.369(5) . ?
C10 C11 1.384(5) . ?
C11 C12 1.379(6) . ?
C11 H11 0.93 . ?
C12 C13 1.369(7) . ?
C12 H12 0.93 . ?
C13 C14 1.368(6) . ?
C13 C16 1.518(6) . ?
C14 C15 1.397(5) . ?
C14 H14 0.93 . ?
C15 H15 0.93 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 N3 1.309(4) . ?
C17 N1 1.331(4) . ?
C17 S1 1.724(3) . ?
C111 C116 1.380(4) . ?
C111 C112 1.384(5) . ?
C111 P1 1.820(3) . ?
C112 C113 1.385(5) . ?
C112 H112 0.93 . ?
C113 C114 1.366(6) . ?
C113 H113 0.93 . ?
C114 C115 1.366(5) . ?
C114 H114 0.93 . ?
C115 C116 1.378(5) . ?
C115 H115 0.93 . ?
C116 H116 0.93 . ?
C121 C122 1.377(5) . ?
C121 C126 1.381(5) . ?
C121 P1 1.813(3) . ?
C122 C123 1.382(5) . ?
C122 H122 0.93 . ?
C123 C124 1.363(6) . ?
C123 H123 0.93 . ?
C124 C125 1.362(6) . ?
C124 H124 0.93 . ?
C125 C126 1.383(5) . ?
C125 H125 0.93 . ?
C126 H126 0.93 . ?
C131 C132 1.377(5) . ?
C131 C136 1.391(5) . ?
C131 P1 1.815(3) . ?
C132 C133 1.382(5) . ?
C132 H132 0.93 . ?
C133 C134 1.365(6) . ?
C133 H133 0.93 . ?
C134 C135 1.374(6) . ?
C134 H134 0.93 . ?
C135 C136 1.387(5) . ?
C135 H135 0.93 . ?
C136 H136 0.93 . ?
N2 N1 1.410(3) . ?
N3 H3A 0.86 . ?
N3 H3B 0.86 . ?
P2A F6A 1.491(12) . ?
P2A F2A 1.512(12) . ?
P2A F1A 1.548(14) . ?
P2A F4A 1.551(11) . ?
P2A F3A 1.592(11) . ?
P2A F5A 1.622(13) . ?
P2B F5B 1.383(16) . ?
P2B F1B 1.490(14) . ?
P2B F4B 1.508(11) . ?
P2B F3B 1.583(9) . ?
P2B F2B 1.583(13) . ?
P2B F6B 1.585(17) . ?
O1 C18 1.589(10) . ?
O1 H1A 0.82 . ?
C18 H181 0.96 . ?
C18 H182 0.96 . ?
C18 H183 0.96 . ?

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
P1 Au1 S1 169.83(3) . . ?
C6 C1 C2 119.7(4) . . ?
C6 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C1 C6 C5 119.6(4) . . ?
C1 C6 C7 120.2(3) . . ?
C5 C6 C7 120.1(4) . . ?
N2 C7 C6 121.9(3) . . ?
N2 C7 C8 113.8(3) . . ?
C6 C7 C8 124.2(3) . . ?
C7 C8 C9 101.5(3) . . ?
C7 C8 H8A 111.5 . . ?
C9 C8 H8A 111.5 . . ?
C7 C8 H8B 111.5 . . ?
C9 C8 H8B 111.5 . . ?
H8A C8 H8B 109.3 . . ?
N1 C9 C10 111.9(3) . . ?
N1 C9 C8 100.1(2) . . ?
C10 C9 C8 111.6(3) . . ?
N1 C9 H9 110.9 . . ?
C10 C9 H9 110.9 . . ?
C8 C9 H9 110.9 . . ?
C15 C10 C11 118.2(3) . . ?
C15 C10 C9 123.4(3) . . ?
C11 C10 C9 118.2(3) . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 121.7(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 117.6(4) . . ?
C14 C13 C16 121.6(5) . . ?
C12 C13 C16 120.8(5) . . ?
C13 C14 C15 121.6(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C14 120.3(4) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 N1 119.3(3) . . ?
N3 C17 S1 125.1(2) . . ?
N1 C17 S1 115.6(2) . . ?
C116 C111 C112 118.6(3) . . ?
C116 C111 P1 120.9(3) . . ?
C112 C111 P1 120.4(3) . . ?
C111 C112 C113 120.1(3) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
C114 C113 C112 120.3(4) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C113 C114 C115 120.0(4) . . ?
C113 C114 H114 120 . . ?
C115 C114 H114 120 . . ?
C114 C115 C116 120.0(3) . . ?
C114 C115 H115 120 . . ?
C116 C115 H115 120 . . ?
C115 C116 C111 120.9(3) . . ?
C115 C116 H116 119.6 . . ?
C111 C116 H116 119.6 . . ?
C122 C121 C126 118.4(3) . . ?
C122 C121 P1 119.3(3) . . ?
C126 C121 P1 122.0(3) . . ?
C121 C122 C123 120.9(4) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 H122 119.5 . . ?
C124 C123 C122 120.0(4) . . ?
C124 C123 H123 120 . . ?
C122 C123 H123 120 . . ?
C125 C124 C123 119.9(4) . . ?
C125 C124 H124 120.1 . . ?
C123 C124 H124 120.1 . . ?
C124 C125 C126 120.6(4) . . ?
C124 C125 H125 119.7 . . ?
C126 C125 H125 119.7 . . ?
C121 C126 C125 120.2(4) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
C132 C131 C136 119.1(3) . . ?
C132 C131 P1 122.8(3) . . ?
C136 C131 P1 118.0(3) . . ?
C131 C132 C133 120.6(4) . . ?
C131 C132 H132 119.7 . . ?
C133 C132 H132 119.7 . . ?
C134 C133 C132 120.3(4) . . ?
C134 C133 H133 119.9 . . ?
C132 C133 H133 119.9 . . ?
C133 C134 C135 119.9(4) . . ?
C133 C134 H134 120 . . ?
C135 C134 H134 120 . . ?
C134 C135 C136 120.4(4) . . ?
C134 C135 H135 119.8 . . ?
C136 C135 H135 119.8 . . ?
C135 C136 C131 119.6(4) . . ?
C135 C136 H136 120.2 . . ?
C131 C136 H136 120.2 . . ?
C7 N2 N1 107.1(3) . . ?
C17 N1 N2 119.4(3) . . ?
C17 N1 C9 128.5(3) . . ?
N2 N1 C9 111.5(2) . . ?
C17 N3 H3A 120 . . ?
C17 N3 H3B 120 . . ?
H3A N3 H3B 120 . . ?
F6A P2A F2A 86.6(10) . . ?
F6A P2A F1A 95.9(11) . . ?
F2A P2A F1A 177.3(12) . . ?
F6A P2A F4A 99.4(11) . . ?
F2A P2A F4A 90.1(9) . . ?
F1A P2A F4A 90.5(8) . . ?
F6A P2A F3A 88.1(10) . . ?
F2A P2A F3A 88.3(7) . . ?
F1A P2A F3A 90.7(9) . . ?
F4A P2A F3A 172.3(11) . . ?
F6A P2A F5A 175.4(12) . . ?
F2A P2A F5A 92.8(7) . . ?
F1A P2A F5A 84.7(10) . . ?
F4A P2A F5A 85.2(8) . . ?
F3A P2A F5A 87.3(11) . . ?
F5B P2B F1B 102.5(15) . . ?
F5B P2B F4B 91.4(9) . . ?
F1B P2B F4B 91.2(10) . . ?
F5B P2B F3B 91.2(9) . . ?
F1B P2B F3B 89.9(10) . . ?
F4B P2B F3B 176.9(11) . . ?
F5B P2B F2B 83.2(11) . . ?
F1B P2B F2B 174.2(16) . . ?
F4B P2B F2B 88.7(9) . . ?
F3B P2B F2B 89.9(8) . . ?
F5B P2B F6B 169.4(12) . . ?
F1B P2B F6B 87.2(15) . . ?
F4B P2B F6B 92.6(10) . . ?
F3B P2B F6B 84.5(7) . . ?
F2B P2B F6B 87.1(11) . . ?
C121 P1 C131 106.95(15) . . ?
C121 P1 C111 104.37(15) . . ?
C131 P1 C111 106.70(15) . . ?
C121 P1 Au1 113.11(11) . . ?
C131 P1 Au1 114.68(11) . . ?
C111 P1 Au1 110.34(11) . . ?
C17 S1 Au1 111.81(11) . . ?
C18 O1 H1A 109.5 . . ?
O1 C18 H181 109.5 . . ?
O1 C18 H182 109.5 . . ?
H181 C18 H182 109.5 . . ?
O1 C18 H183 109.5 . . ?
H181 C18 H183 109.5 . . ?
H182 C18 H183 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.0(7) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
C2 C1 C6 C7 -179.2(3) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C4 C5 C6 C7 178.4(4) . . . . ?
C1 C6 C7 N2 -7.0(5) . . . . ?
C5 C6 C7 N2 174.5(3) . . . . ?
C1 C6 C7 C8 173.6(3) . . . . ?
C5 C6 C7 C8 -4.9(5) . . . . ?
N2 C7 C8 C9 16.6(4) . . . . ?
C6 C7 C8 C9 -164.0(3) . . . . ?
C7 C8 C9 N1 -22.2(3) . . . . ?
C7 C8 C9 C10 96.4(3) . . . . ?
N1 C9 C10 C15 10.1(4) . . . . ?
C8 C9 C10 C15 -101.2(4) . . . . ?
N1 C9 C10 C11 -175.5(3) . . . . ?
C8 C9 C10 C11 73.2(4) . . . . ?
C15 C10 C11 C12 0.6(6) . . . . ?
C9 C10 C11 C12 -174.1(4) . . . . ?
C10 C11 C12 C13 -2.1(7) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C11 C12 C13 C16 179.5(4) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C16 C13 C14 C15 -177.4(4) . . . . ?
C11 C10 C15 C14 1.5(5) . . . . ?
C9 C10 C15 C14 175.9(3) . . . . ?
C13 C14 C15 C10 -2.1(6) . . . . ?
C116 C111 C112 C113 -1.6(6) . . . . ?
P1 C111 C112 C113 -177.5(3) . . . . ?
C111 C112 C113 C114 2.4(7) . . . . ?
C112 C113 C114 C115 -0.8(7) . . . . ?
C113 C114 C115 C116 -1.6(6) . . . . ?
C114 C115 C116 C111 2.4(5) . . . . ?
C112 C111 C116 C115 -0.7(5) . . . . ?
P1 C111 C116 C115 175.1(3) . . . . ?
C126 C121 C122 C123 1.8(6) . . . . ?
P1 C121 C122 C123 175.8(3) . . . . ?
C121 C122 C123 C124 -1.4(7) . . . . ?
C122 C123 C124 C125 -0.2(7) . . . . ?
C123 C124 C125 C126 1.4(7) . . . . ?
C122 C121 C126 C125 -0.6(6) . . . . ?
P1 C121 C126 C125 -174.5(3) . . . . ?
C124 C125 C126 C121 -1.0(7) . . . . ?
C136 C131 C132 C133 -0.4(6) . . . . ?
P1 C131 C132 C133 -178.4(3) . . . . ?
C131 C132 C133 C134 1.0(7) . . . . ?
C132 C133 C134 C135 -0.8(7) . . . . ?
C133 C134 C135 C136 0.1(6) . . . . ?
C134 C135 C136 C131 0.5(6) . . . . ?
C132 C131 C136 C135 -0.4(5) . . . . ?
P1 C131 C136 C135 177.7(3) . . . . ?
C6 C7 N2 N1 178.3(3) . . . . ?
C8 C7 N2 N1 -2.3(4) . . . . ?
N3 C17 N1 N2 2.8(4) . . . . ?
S1 C17 N1 N2 -175.9(2) . . . . ?
N3 C17 N1 C9 -166.9(3) . . . . ?
S1 C17 N1 C9 14.4(4) . . . . ?
C7 N2 N1 C17 174.3(3) . . . . ?
C7 N2 N1 C9 -14.3(3) . . . . ?
C10 C9 N1 C17 75.5(4) . . . . ?
C8 C9 N1 C17 -166.1(3) . . . . ?
C10 C9 N1 N2 -94.9(3) . . . . ?
C8 C9 N1 N2 23.4(3) . . . . ?
C122 C121 P1 C131 144.0(3) . . . . ?
C126 C121 P1 C131 -42.2(4) . . . . ?
C122 C121 P1 C111 -103.1(3) . . . . ?
C126 C121 P1 C111 70.7(3) . . . . ?
C122 C121 P1 Au1 16.8(3) . . . . ?
C126 C121 P1 Au1 -169.4(3) . . . . ?
C132 C131 P1 C121 91.0(3) . . . . ?
C136 C131 P1 C121 -87.0(3) . . . . ?
C132 C131 P1 C111 -20.2(4) . . . . ?
C136 C131 P1 C111 161.8(3) . . . . ?
C132 C131 P1 Au1 -142.7(3) . . . . ?
C136 C131 P1 Au1 39.3(3) . . . . ?
C116 C111 P1 C121 15.6(3) . . . . ?
C112 C111 P1 C121 -168.7(3) . . . . ?
C116 C111 P1 C131 128.6(3) . . . . ?
C112 C111 P1 C131 -55.7(3) . . . . ?
C116 C111 P1 Au1 -106.2(3) . . . . ?
C112 C111 P1 Au1 69.5(3) . . . . ?
N3 C17 S1 Au1 5.2(3) . . . . ?
N1 C17 S1 Au1 -176.20(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3B O1 0.86 2.12 2.919(5) 154.6 .
N3 H3A F3B 0.86 2.42 3.213(10) 153.3 4_676
O1 H1A F3B 0.82 2.16 2.970(8) 170.3 2_646
O1 H1A F3A 0.82 2.24 2.979(14) 151.1 2_646
O1 H1A F2B 0.82 2.45 3.048(19) 130.1 2_646
O1 H1A F6A 0.82 2.58 3.346(13) 155.1 2_646


# END of CIF
_chemical_name_systematic        
'Mixed phosphine/thiocarbamoyloyrazoline Gold(I) complex'
_exptl_crystal_colour            colourless
_exptl_crystal_description       Block
_chemical_melting_point          140-142
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1959701'
loop_
_audit_author_name
_audit_author_address
'Gleison Casagrande'
;UFMS MS
Brazil
;
_audit_update_record             
;
2019-10-16 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_shelx               
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: Block
;
_vrf_DIFF003_shelx               
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: Bruker apex II
;
_vrf_PLAT057_shelx               
;
PROBLEM: Correction for Absorption Required   RT(exp) ...       4.31 Do !
RESPONSE: none
;
_vrf_PLAT184_shelx               
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: 2.53
;
_vrf_PLAT185_shelx               
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: 26.40
;
# Added during the CSD deposition process: Wednesday 16 October 2019 03:16 PM
# end Validation Reply Form


_audit_creation_date             2019-09-10T09:15:38-00:00
_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         'C35  H34  N3  F6  P2  S1  Cl0  K0  Au1  O1'
_chemical_formula_sum            'C35 H34 Au Cl0 F6 K0 N3 O P2 S'
_chemical_formula_weight         917.62

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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                   15.5446(3)
_cell_length_b                   14.8994(3)
_cell_length_c                   16.1594(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.9130(10)
_cell_angle_gamma                90
_cell_volume                     3599.18(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.28
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808

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

_exptl_absorpt_coefficient_mu    4.298
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.127
_shelx_estimated_absorpt_T_max   0.379

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

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_number            27388
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.611
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             7382
_reflns_number_gt                6181
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_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)+(0.0298P)²+5.5599P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7382
_refine_ls_number_parameters     444
_refine_ls_number_restraints     36
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.072
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.60733(2) 0.50481(2) 0.88008(2) 0.03537(6) Uani 1 1 d . . . . .
C1 C 1.0426(3) 0.1490(3) 0.9504(3) 0.0530(11) Uani 1 1 d . . . . .
H1 H 1.039551 0.207048 0.970709 0.064 Uiso 1 1 calc R U . . .
C2 C 1.1247(3) 0.1054(4) 0.9669(3) 0.0640(13) Uani 1 1 d . . . . .
H2 H 1.17657 0.134373 0.997752 0.077 Uiso 1 1 calc R U . . .
C3 C 1.1291(4) 0.0201(4) 0.9376(4) 0.0714(17) Uani 1 1 d . . . . .
H3 H 1.184122 -0.008787 0.949094 0.086 Uiso 1 1 calc R U . . .
C4 C 1.0530(4) -0.0240(3) 0.8912(4) 0.0672(15) Uani 1 1 d . . . . .
H4 H 1.056627 -0.082089 0.871468 0.081 Uiso 1 1 calc R U . . .
C5 C 0.9707(3) 0.0196(3) 0.8744(3) 0.0516(11) Uani 1 1 d . . . . .
H5 H 0.919135 -0.009524 0.843094 0.062 Uiso 1 1 calc R U . . .
C6 C 0.9654(3) 0.1062(3) 0.9040(2) 0.0393(9) Uani 1 1 d . . . . .
C7 C 0.8782(2) 0.1507(2) 0.8887(2) 0.0351(8) Uani 1 1 d . . . . .
C8 C 0.7902(3) 0.1075(2) 0.8457(3) 0.0415(9) Uani 1 1 d . . . . .
H8A H 0.786092 0.047901 0.868339 0.05 Uiso 1 1 calc R U . . .
H8B H 0.780628 0.103866 0.783871 0.05 Uiso 1 1 calc R U . . .
C9 C 0.7235(2) 0.1725(2) 0.8691(3) 0.0372(9) Uani 1 1 d . . . . .
H9 H 0.671517 0.182642 0.819567 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6948(2) 0.1403(2) 0.9457(3) 0.0392(9) Uani 1 1 d . . . . .
C11 C 0.6384(3) 0.0665(3) 0.9353(4) 0.0582(12) Uani 1 1 d . . . . .
H11 H 0.616356 0.040965 0.881057 0.07 Uiso 1 1 calc R U . . .
C12 C 0.6149(3) 0.0308(4) 1.0049(5) 0.0761(18) Uani 1 1 d . . . . .
H12 H 0.578188 -0.019593 0.9973 0.091 Uiso 1 1 calc R U . . .
C13 C 0.6446(4) 0.0682(4) 1.0842(5) 0.0764(17) Uani 1 1 d . . . . .
H13 H 0.627867 0.044014 1.130472 0.092 Uiso 1 1 calc R U . . .
C14 C 0.6992(4) 0.1415(3) 1.0957(4) 0.0685(14) Uani 1 1 d . . . . .
H14 H 0.718993 0.167788 1.149786 0.082 Uiso 1 1 calc R U . . .
C15 C 0.7251(3) 0.1768(3) 1.0267(3) 0.0508(11) Uani 1 1 d . . . . .
H15 H 0.763561 0.225846 1.035442 0.061 Uiso 1 1 calc R U . . .
C17 C 0.7546(2) 0.3382(2) 0.8946(2) 0.0326(8) Uani 1 1 d . . . . .
C16 C 0.8287(5) 0.6217(5) 1.0758(6) 0.116(2) Uani 1 1 d . . . . .
H17A H 0.888187 0.645712 1.093965 0.174 Uiso 1 1 calc R U . . .
H17B H 0.82227 0.575113 1.114735 0.174 Uiso 1 1 calc R U . . .
H17C H 0.786247 0.668581 1.07567 0.174 Uiso 1 1 calc R U . . .
C111 C 0.5871(3) 0.7330(2) 0.8465(2) 0.0393(9) Uani 1 1 d . . . . .
C112 C 0.6767(3) 0.7359(3) 0.8489(3) 0.0488(10) Uani 1 1 d . . . . .
H112 H 0.714113 0.689002 0.874364 0.059 Uiso 1 1 calc R U . . .
C113 C 0.7113(4) 0.8071(3) 0.8143(3) 0.0626(13) Uani 1 1 d . . . . .
H113 H 0.771564 0.808267 0.816152 0.075 Uiso 1 1 calc R U . . .
C114 C 0.6558(4) 0.8764(3) 0.7771(3) 0.0641(14) Uani 1 1 d . . . . .
H114 H 0.67908 0.925367 0.754666 0.077 Uiso 1 1 calc R U . . .
C115 C 0.5669(4) 0.8741(3) 0.7726(3) 0.0641(13) Uani 1 1 d . . . . .
H115 H 0.529736 0.920592 0.745752 0.077 Uiso 1 1 calc R U . . .
C116 C 0.5318(3) 0.8031(3) 0.8078(3) 0.0542(11) Uani 1 1 d . . . . .
H116 H 0.471334 0.80232 0.805483 0.065 Uiso 1 1 calc R U . . .
C121 C 0.4263(2) 0.6345(2) 0.8530(2) 0.0345(8) Uani 1 1 d . . . . .
C122 C 0.3897(3) 0.6280(3) 0.7650(3) 0.0534(11) Uani 1 1 d . . . . .
H122 H 0.426285 0.631075 0.728192 0.064 Uiso 1 1 calc R U . . .
C123 C 0.2979(3) 0.6167(4) 0.7317(3) 0.0698(14) Uani 1 1 d . . . . .
H123 H 0.27301 0.614184 0.67242 0.084 Uiso 1 1 calc R U . . .
C124 C 0.2439(3) 0.6092(3) 0.7854(3) 0.0561(12) Uani 1 1 d . . . . .
H124 H 0.182717 0.600238 0.762722 0.067 Uiso 1 1 calc R U . . .
C125 C 0.2799(3) 0.6151(3) 0.8723(3) 0.0473(10) Uani 1 1 d . . . . .
H125 H 0.243124 0.609654 0.908739 0.057 Uiso 1 1 calc R U . . .
C126 C 0.3706(3) 0.6289(3) 0.9065(3) 0.0409(9) Uani 1 1 d . . . . .
H126 H 0.39427 0.634518 0.965702 0.049 Uiso 1 1 calc R U . . .
C131 C 0.5654(2) 0.6708(2) 1.0093(2) 0.0359(8) Uani 1 1 d . . . . .
C132 C 0.5469(3) 0.7565(3) 1.0329(3) 0.0513(11) Uani 1 1 d . . . . .
H132 H 0.527384 0.800346 0.991042 0.062 Uiso 1 1 calc R U . . .
C133 C 0.5573(3) 0.7771(3) 1.1181(3) 0.0598(12) Uani 1 1 d . . . . .
H133 H 0.544564 0.834685 1.133563 0.072 Uiso 1 1 calc R U . . .
C134 C 0.5865(3) 0.7126(3) 1.1807(3) 0.0584(12) Uani 1 1 d . . . . .
H134 H 0.593888 0.726994 1.238208 0.07 Uiso 1 1 calc R U . . .
C135 C 0.6045(3) 0.6283(3) 1.1587(3) 0.0612(13) Uani 1 1 d . . . . .
H135 H 0.624039 0.584796 1.200929 0.073 Uiso 1 1 calc R U . . .
C136 C 0.5934(3) 0.6071(3) 1.0723(3) 0.0504(11) Uani 1 1 d . . . . .
H136 H 0.605173 0.54908 1.057211 0.06 Uiso 1 1 calc R U . . .
N2 N 0.87198(19) 0.2329(2) 0.9107(2) 0.0361(7) Uani 1 1 d . . . . .
N1 N 0.78008(19) 0.25390(18) 0.8886(2) 0.0339(7) Uani 1 1 d . . . . .
N3 N 0.8155(2) 0.3991(2) 0.9274(2) 0.0414(8) Uani 1 1 d . . . . .
H3A H 0.871019 0.384181 0.944678 0.05 Uiso 1 1 calc R U . . .
H3B H 0.799934 0.453968 0.931614 0.05 Uiso 1 1 calc R U . . .
F1 F 1.0172(2) 0.3641(3) 1.0410(2) 0.1069(13) Uani 1 1 d . U . . .
F2 F 1.0177(3) 0.3788(4) 1.2346(2) 0.147(2) Uani 1 1 d . U . . .
F3 F 0.9273(2) 0.3185(4) 1.1145(2) 0.1365(18) Uani 1 1 d . U . . .
F4 F 1.1070(3) 0.4228(4) 1.1645(3) 0.1470(19) Uani 1 1 d . U . . .
F5 F 0.9681(6) 0.4579(4) 1.1180(4) 0.235(4) Uani 1 1 d . U . . .
F6 F 1.0699(4) 0.2841(3) 1.1574(4) 0.181(3) Uani 1 1 d . U . . .
P1 P 0.54726(6) 0.63989(6) 0.89738(6) 0.0344(2) Uani 1 1 d . . . . .
P2 P 1.01798(8) 0.37028(9) 1.13910(8) 0.0544(3) Uani 1 1 d . . . . .
S1 S 0.64192(6) 0.35884(6) 0.85527(7) 0.0438(2) Uani 1 1 d . . . . .
O1 O 0.8127(3) 0.5855(3) 0.9910(4) 0.1046(15) Uani 1 1 d . . . . .
H1A H 0.858687 0.588352 0.975685 0.157 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2680(9) . ?
Au1 S1 2.3018(9) . ?
C1 C6 1.383(6) . ?
C1 C2 1.392(6) . ?
C1 H1 0.93 . ?
C2 C3 1.364(7) . ?
C2 H2 0.93 . ?
C3 C4 1.380(8) . ?
C3 H3 0.93 . ?
C4 C5 1.393(7) . ?
C4 H4 0.93 . ?
C5 C6 1.387(6) . ?
C5 H5 0.93 . ?
C6 C7 1.468(5) . ?
C7 N2 1.286(4) . ?
C7 C8 1.499(5) . ?
C8 C9 1.540(5) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 N1 1.481(4) . ?
C9 C10 1.506(6) . ?
C9 H9 0.98 . ?
C10 C15 1.376(6) . ?
C10 C11 1.387(6) . ?
C11 C12 1.382(8) . ?
C11 H11 0.93 . ?
C12 C13 1.358(9) . ?
C12 H12 0.93 . ?
C13 C14 1.363(8) . ?
C13 H13 0.93 . ?
C14 C15 1.389(6) . ?
C14 H14 0.93 . ?
C15 H15 0.93 . ?
C17 N3 1.314(5) . ?
C17 N1 1.329(4) . ?
C17 S1 1.719(4) . ?
C16 O1 1.429(8) . ?
C16 H17A 0.96 . ?
C16 H17B 0.96 . ?
C16 H17C 0.96 . ?
C111 C112 1.382(6) . ?
C111 C116 1.389(6) . ?
C111 P1 1.807(4) . ?
C112 C113 1.375(6) . ?
C112 H112 0.93 . ?
C113 C114 1.374(7) . ?
C113 H113 0.93 . ?
C114 C115 1.364(7) . ?
C114 H114 0.93 . ?
C115 C116 1.382(6) . ?
C115 H115 0.93 . ?
C116 H116 0.93 . ?
C121 C122 1.383(6) . ?
C121 C126 1.384(5) . ?
C121 P1 1.821(4) . ?
C122 C123 1.390(6) . ?
C122 H122 0.93 . ?
C123 C124 1.367(7) . ?
C123 H123 0.93 . ?
C124 C125 1.364(6) . ?
C124 H124 0.93 . ?
C125 C126 1.381(6) . ?
C125 H125 0.93 . ?
C126 H126 0.93 . ?
C131 C136 1.372(5) . ?
C131 C132 1.386(5) . ?
C131 P1 1.811(4) . ?
C132 C133 1.376(6) . ?
C132 H132 0.93 . ?
C133 C134 1.378(7) . ?
C133 H133 0.93 . ?
C134 C135 1.355(7) . ?
C134 H134 0.93 . ?
C135 C136 1.395(6) . ?
C135 H135 0.93 . ?
C136 H136 0.93 . ?
N2 N1 1.409(4) . ?
N3 H3A 0.86 . ?
N3 H3B 0.86 . ?
F1 P2 1.584(4) . ?
F2 P2 1.549(4) . ?
F3 P2 1.560(4) . ?
F4 P2 1.545(4) . ?
F5 P2 1.509(5) . ?
F6 P2 1.502(4) . ?
O1 H1A 0.82 . ?

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
P1 Au1 S1 169.63(4) . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 H1 120 . . ?
C2 C1 H1 120 . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C1 C6 C5 119.4(4) . . ?
C1 C6 C7 120.4(4) . . ?
C5 C6 C7 120.1(4) . . ?
N2 C7 C6 121.3(4) . . ?
N2 C7 C8 114.1(3) . . ?
C6 C7 C8 124.6(3) . . ?
C7 C8 C9 101.9(3) . . ?
C7 C8 H8A 111.4 . . ?
C9 C8 H8A 111.4 . . ?
C7 C8 H8B 111.4 . . ?
C9 C8 H8B 111.4 . . ?
H8A C8 H8B 109.2 . . ?
N1 C9 C10 112.2(3) . . ?
N1 C9 C8 99.6(3) . . ?
C10 C9 C8 111.9(3) . . ?
N1 C9 H9 110.9 . . ?
C10 C9 H9 110.9 . . ?
C8 C9 H9 110.9 . . ?
C15 C10 C11 118.0(4) . . ?
C15 C10 C9 123.7(4) . . ?
C11 C10 C9 118.2(4) . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120 . . ?
C15 C14 H14 120 . . ?
C10 C15 C14 121.0(5) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N3 C17 N1 119.0(3) . . ?
N3 C17 S1 125.1(3) . . ?
N1 C17 S1 115.9(3) . . ?
O1 C16 H17A 109.5 . . ?
O1 C16 H17B 109.5 . . ?
H17A C16 H17B 109.5 . . ?
O1 C16 H17C 109.5 . . ?
H17A C16 H17C 109.5 . . ?
H17B C16 H17C 109.5 . . ?
C112 C111 C116 118.9(4) . . ?
C112 C111 P1 118.7(3) . . ?
C116 C111 P1 122.3(3) . . ?
C113 C112 C111 121.0(4) . . ?
C113 C112 H112 119.5 . . ?
C111 C112 H112 119.5 . . ?
C114 C113 C112 119.3(5) . . ?
C114 C113 H113 120.3 . . ?
C112 C113 H113 120.3 . . ?
C115 C114 C113 120.5(4) . . ?
C115 C114 H114 119.7 . . ?
C113 C114 H114 119.7 . . ?
C114 C115 C116 120.5(5) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C115 C116 C111 119.7(4) . . ?
C115 C116 H116 120.2 . . ?
C111 C116 H116 120.2 . . ?
C122 C121 C126 119.1(4) . . ?
C122 C121 P1 119.9(3) . . ?
C126 C121 P1 120.8(3) . . ?
C121 C122 C123 119.7(4) . . ?
C121 C122 H122 120.1 . . ?
C123 C122 H122 120.1 . . ?
C124 C123 C122 120.5(4) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
C125 C124 C123 119.9(4) . . ?
C125 C124 H124 120.1 . . ?
C123 C124 H124 120.1 . . ?
C124 C125 C126 120.5(4) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C125 C126 C121 120.2(4) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
C136 C131 C132 118.7(4) . . ?
C136 C131 P1 119.8(3) . . ?
C132 C131 P1 121.5(3) . . ?
C133 C132 C131 120.4(4) . . ?
C133 C132 H132 119.8 . . ?
C131 C132 H132 119.8 . . ?
C132 C133 C134 120.2(4) . . ?
C132 C133 H133 119.9 . . ?
C134 C133 H133 119.9 . . ?
C135 C134 C133 120.3(4) . . ?
C135 C134 H134 119.9 . . ?
C133 C134 H134 119.9 . . ?
C134 C135 C136 119.6(4) . . ?
C134 C135 H135 120.2 . . ?
C136 C135 H135 120.2 . . ?
C131 C136 C135 120.9(4) . . ?
C131 C136 H136 119.6 . . ?
C135 C136 H136 119.6 . . ?
C7 N2 N1 106.8(3) . . ?
C17 N1 N2 119.6(3) . . ?
C17 N1 C9 128.2(3) . . ?
N2 N1 C9 112.0(3) . . ?
C17 N3 H3A 120 . . ?
C17 N3 H3B 120 . . ?
H3A N3 H3B 120 . . ?
C111 P1 C131 106.29(18) . . ?
C111 P1 C121 107.49(18) . . ?
C131 P1 C121 105.42(17) . . ?
C111 P1 Au1 114.89(13) . . ?
C131 P1 Au1 113.06(12) . . ?
C121 P1 Au1 109.13(12) . . ?
F6 P2 F5 177.5(5) . . ?
F6 P2 F4 89.2(3) . . ?
F5 P2 F4 89.3(4) . . ?
F6 P2 F2 91.2(3) . . ?
F5 P2 F2 90.7(4) . . ?
F4 P2 F2 86.6(2) . . ?
F6 P2 F3 91.5(3) . . ?
F5 P2 F3 89.9(4) . . ?
F4 P2 F3 178.9(3) . . ?
F2 P2 F3 92.6(2) . . ?
F6 P2 F1 90.2(3) . . ?
F5 P2 F1 87.8(3) . . ?
F4 P2 F1 93.2(2) . . ?
F2 P2 F1 178.5(3) . . ?
F3 P2 F1 87.6(2) . . ?
C17 S1 Au1 111.55(12) . . ?
C16 O1 H1A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.4(7) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C2 C1 C6 C5 0.2(6) . . . . ?
C2 C1 C6 C7 178.1(4) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C4 C5 C6 C7 -177.9(4) . . . . ?
C1 C6 C7 N2 6.5(6) . . . . ?
C5 C6 C7 N2 -175.5(4) . . . . ?
C1 C6 C7 C8 -174.7(4) . . . . ?
C5 C6 C7 C8 3.2(6) . . . . ?
N2 C7 C8 C9 -16.1(4) . . . . ?
C6 C7 C8 C9 165.0(4) . . . . ?
C7 C8 C9 N1 21.4(4) . . . . ?
C7 C8 C9 C10 -97.4(4) . . . . ?
N1 C9 C10 C15 -6.2(5) . . . . ?
C8 C9 C10 C15 104.8(4) . . . . ?
N1 C9 C10 C11 177.5(3) . . . . ?
C8 C9 C10 C11 -71.6(4) . . . . ?
C15 C10 C11 C12 -0.8(6) . . . . ?
C9 C10 C11 C12 175.8(4) . . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
C11 C10 C15 C14 -0.8(6) . . . . ?
C9 C10 C15 C14 -177.1(4) . . . . ?
C13 C14 C15 C10 1.6(7) . . . . ?
C116 C111 C112 C113 0.5(6) . . . . ?
P1 C111 C112 C113 -177.3(4) . . . . ?
C111 C112 C113 C114 0.2(7) . . . . ?
C112 C113 C114 C115 -1.4(7) . . . . ?
C113 C114 C115 C116 1.9(8) . . . . ?
C114 C115 C116 C111 -1.1(7) . . . . ?
C112 C111 C116 C115 0.0(7) . . . . ?
P1 C111 C116 C115 177.7(4) . . . . ?
C126 C121 C122 C123 0.5(6) . . . . ?
P1 C121 C122 C123 174.9(4) . . . . ?
C121 C122 C123 C124 -2.0(8) . . . . ?
C122 C123 C124 C125 1.6(8) . . . . ?
C123 C124 C125 C126 0.4(7) . . . . ?
C124 C125 C126 C121 -1.8(6) . . . . ?
C122 C121 C126 C125 1.4(6) . . . . ?
P1 C121 C126 C125 -172.9(3) . . . . ?
C136 C131 C132 C133 0.5(7) . . . . ?
P1 C131 C132 C133 176.9(4) . . . . ?
C131 C132 C133 C134 0.2(7) . . . . ?
C132 C133 C134 C135 -0.6(8) . . . . ?
C133 C134 C135 C136 0.1(8) . . . . ?
C132 C131 C136 C135 -1.0(7) . . . . ?
P1 C131 C136 C135 -177.4(4) . . . . ?
C134 C135 C136 C131 0.6(8) . . . . ?
C6 C7 N2 N1 -178.9(3) . . . . ?
C8 C7 N2 N1 2.3(4) . . . . ?
N3 C17 N1 N2 -5.4(5) . . . . ?
S1 C17 N1 N2 173.2(2) . . . . ?
N3 C17 N1 C9 168.0(4) . . . . ?
S1 C17 N1 C9 -13.5(5) . . . . ?
C7 N2 N1 C17 -171.7(3) . . . . ?
C7 N2 N1 C9 13.9(4) . . . . ?
C10 C9 N1 C17 -77.9(4) . . . . ?
C8 C9 N1 C17 163.6(4) . . . . ?
C10 C9 N1 N2 95.9(3) . . . . ?
C8 C9 N1 N2 -22.6(4) . . . . ?
C112 C111 P1 C131 86.5(3) . . . . ?
C116 C111 P1 C131 -91.2(4) . . . . ?
C112 C111 P1 C121 -161.0(3) . . . . ?
C116 C111 P1 C121 21.3(4) . . . . ?
C112 C111 P1 Au1 -39.3(4) . . . . ?
C116 C111 P1 Au1 143.0(3) . . . . ?
C136 C131 P1 C111 -141.3(3) . . . . ?
C132 C131 P1 C111 42.3(4) . . . . ?
C136 C131 P1 C121 104.8(3) . . . . ?
C132 C131 P1 C121 -71.6(4) . . . . ?
C136 C131 P1 Au1 -14.4(4) . . . . ?
C132 C131 P1 Au1 169.2(3) . . . . ?
C122 C121 P1 C111 55.6(4) . . . . ?
C126 C121 P1 C111 -130.1(3) . . . . ?
C122 C121 P1 C131 168.6(3) . . . . ?
C126 C121 P1 C131 -17.1(3) . . . . ?
C122 C121 P1 Au1 -69.6(3) . . . . ?
C126 C121 P1 Au1 104.7(3) . . . . ?
N3 C17 S1 Au1 -6.1(4) . . . . ?
N1 C17 S1 Au1 175.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A F1 0.86 2.39 3.211(5) 158.7 .
N3 H3B O1 0.86 2.17 2.966(6) 154.2 .
O1 H1A F1 0.82 2.14 2.929(6) 161.2 3_767
O1 H1A F4 0.82 2.47 3.100(7) 134.3 3_767


# END of CIF
_chemical_name_systematic        
'Mixed phosphine/thiocarbamoyloyrazoline Gold(I) complex'
_exptl_crystal_colour            colourless
_exptl_crystal_description       bolck
_chemical_melting_point          145-147
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1959702'
loop_
_audit_author_name
_audit_author_address
'Gleison Casagrande'
;UFMS MS
Brazil
;
_audit_update_record             
;
2019-10-16 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;

_audit_creation_date             2016-09-30T16:03:45-00:00
_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         'C36 H36 Au F6 N3 O2 P2 S'
_chemical_formula_sum            'C36 H36 Au F6 N3 O2 P2 S'
_chemical_formula_weight         947.64

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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                   15.730(4)
_cell_length_b                   14.896(5)
_cell_length_c                   16.543(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.515(10)
_cell_angle_gamma                90
_cell_volume                     3734.8(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.84
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Block
_exptl_crystal_collour           colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872

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

_exptl_absorpt_coefficient_mu    4.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  1.61
_exptl_absorpt_correction_T_max  26.41

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

_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker apex II'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_number            53312
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.495
_diffrn_reflns_theta_max         30.176
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             10998
_reflns_number_gt                7722
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_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)+(0.0516P)²+3.6782P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10998
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.11

#----------------------------------------------------------------------------#
#                   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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
AU Au 0.38301(2) 0.50620(2) 0.61616(2) 0.04256(7) Uani 1 1 d . . . . .
P1 P 0.43735(7) 0.64245(7) 0.59629(7) 0.0432(2) Uani 1 1 d . . . . .
S1 S 0.35143(7) 0.36046(7) 0.64248(8) 0.0515(3) Uani 1 1 d . . . . .
P2 P 0.01042(8) 0.63093(10) 0.64222(8) 0.0592(3) Uani 1 1 d . . . . .
N2 N 0.2139(2) 0.2578(2) 0.6176(2) 0.0402(7) Uani 1 1 d . . . . .
N1 N 0.1232(2) 0.2382(2) 0.5951(2) 0.0433(8) Uani 1 1 d . . . . .
N3 N 0.1802(2) 0.4016(2) 0.5758(2) 0.0491(9) Uani 1 1 d . . . . .
H3A H 0.125277 0.387351 0.561014 0.059 Uiso 1 1 calc R U . . .
H3B H 0.196108 0.455821 0.569279 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5562(3) 0.6436(3) 0.6397(3) 0.0439(9) Uani 1 1 d . . . . .
C30 C 0.3946(3) 0.7345(3) 0.6441(3) 0.0475(10) Uani 1 1 d . . . . .
C17 C 0.2397(3) 0.3410(3) 0.6081(2) 0.0388(8) Uani 1 1 d . . . . .
O1 O 0.3861(3) 0.0397(3) 0.3663(3) 0.0913(13) Uani 1 1 d . . . . .
C1 C 0.2996(2) 0.1467(3) 0.5624(3) 0.0441(9) Uani 1 1 d . . . . .
C24 C 0.4212(3) 0.6705(3) 0.4868(3) 0.0471(10) Uani 1 1 d . . . . .
C10 C 0.1159(3) 0.1559(3) 0.6143(3) 0.0450(9) Uani 1 1 d . . . . .
C29 C 0.4077(3) 0.6023(3) 0.4283(3) 0.0549(11) Uani 1 1 d . . . . .
H29 H 0.40111 0.543614 0.444876 0.066 Uiso 1 1 calc R U . . .
C9 C 0.2018(3) 0.1109(3) 0.6566(3) 0.0487(10) Uani 1 1 d . . . . .
H9A H 0.205941 0.051873 0.633228 0.058 Uiso 1 1 calc R U . . .
H9B H 0.209702 0.105617 0.716624 0.058 Uiso 1 1 calc R U . . .
C8 C 0.2687(3) 0.1763(3) 0.6365(3) 0.0428(9) Uani 1 1 d . . . . .
H8 H 0.318904 0.185569 0.685721 0.051 Uiso 1 1 calc R U . . .
C11 C 0.0292(3) 0.1113(3) 0.5965(3) 0.0504(11) Uani 1 1 d . . . . .
C2 C 0.2622(3) 0.1745(3) 0.4821(3) 0.0511(10) Uani 1 1 d . . . . .
H2 H 0.217722 0.217507 0.47217 0.061 Uiso 1 1 calc R U . . .
C35 C 0.3070(3) 0.7324(3) 0.6457(3) 0.0558(11) Uani 1 1 d . . . . .
H35 H 0.271861 0.683302 0.623664 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6124(3) 0.6402(3) 0.5881(3) 0.0509(10) Uani 1 1 d . . . . .
H19 H 0.589299 0.642804 0.530229 0.061 Uiso 1 1 calc R U . . .
F3 F 0.0104(3) 0.6301(4) 0.5486(2) 0.143(2) Uani 1 1 d . . . . .
C20 C 0.7027(3) 0.6329(3) 0.6220(4) 0.0599(12) Uani 1 1 d . . . . .
H20 H 0.739791 0.6282 0.586802 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2893(3) 0.1400(3) 0.4143(3) 0.0593(12) Uani 1 1 d . . . . .
H3 H 0.262648 0.159663 0.360106 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3652(3) 0.0824(4) 0.5750(3) 0.0661(14) Uani 1 1 d . . . . .
H6 H 0.391992 0.062675 0.629147 0.079 Uiso 1 1 calc R U . . .
C23 C 0.5922(3) 0.6402(4) 0.7253(3) 0.0687(14) Uani 1 1 d . . . . .
H23 H 0.555756 0.640299 0.761285 0.082 Uiso 1 1 calc R U . . .
C28 C 0.4038(3) 0.6201(4) 0.3449(3) 0.0662(14) Uani 1 1 d . . . . .
H28 H 0.394912 0.573723 0.305921 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3544(3) 0.0776(4) 0.4279(4) 0.0644(13) Uani 1 1 d . . . . .
C27 C 0.4130(4) 0.7061(5) 0.3207(3) 0.0746(16) Uani 1 1 d . . . . .
H27 H 0.409844 0.718443 0.264833 0.09 Uiso 1 1 calc R U . . .
C34 C 0.2721(4) 0.8033(4) 0.6801(3) 0.0723(15) Uani 1 1 d . . . . .
H34 H 0.213427 0.801716 0.681497 0.087 Uiso 1 1 calc R U . . .
C31 C 0.4455(4) 0.8077(3) 0.6772(4) 0.0767(16) Uani 1 1 d . . . . .
H31 H 0.504449 0.809926 0.676649 0.092 Uiso 1 1 calc R U . . .
C12 C 0.0217(4) 0.0254(3) 0.6221(4) 0.0652(14) Uani 1 1 d . . . . .
H12 H 0.071583 -0.005159 0.65252 0.078 Uiso 1 1 calc R U . . .
C16 C -0.0448(3) 0.1565(4) 0.5513(3) 0.0680(14) Uani 1 1 d . . . . .
H16 H -0.040026 0.215043 0.533394 0.082 Uiso 1 1 calc R U . . .
F4 F 0.1045(3) 0.5899(4) 0.6723(3) 0.153(2) Uani 1 1 d . . . . .
C5 C 0.3916(3) 0.0470(4) 0.5085(4) 0.0777(16) Uani 1 1 d . . . . .
H5 H 0.434436 0.002327 0.517944 0.093 Uiso 1 1 calc R U . . .
C25 C 0.4299(4) 0.7566(3) 0.4604(3) 0.0690(14) Uani 1 1 d . . . . .
H25 H 0.437768 0.803518 0.498802 0.083 Uiso 1 1 calc R U . . .
C26 C 0.4270(4) 0.7749(4) 0.3780(4) 0.0819(17) Uani 1 1 d . . . . .
H26 H 0.434509 0.833323 0.361438 0.098 Uiso 1 1 calc R U . . .
C33 C 0.3239(5) 0.8762(4) 0.7122(3) 0.0777(17) Uani 1 1 d . . . . .
H33 H 0.300027 0.924174 0.734652 0.093 Uiso 1 1 calc R U . . .
F2 F -0.0809(3) 0.6704(6) 0.6142(3) 0.201(4) Uani 1 1 d . . . . .
C13 C -0.0610(5) -0.0174(4) 0.6031(5) 0.084(2) Uani 1 1 d . . . . .
H13 H -0.066207 -0.075823 0.620936 0.1 Uiso 1 1 calc R U . . .
C32 C 0.4092(5) 0.8779(4) 0.7111(4) 0.0875(19) Uani 1 1 d . . . . .
H32 H 0.444037 0.926977 0.733591 0.105 Uiso 1 1 calc R U . . .
C21 C 0.7371(3) 0.6327(4) 0.7063(4) 0.0716(15) Uani 1 1 d . . . . .
H21 H 0.797881 0.629893 0.728943 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6832(4) 0.6365(5) 0.7576(4) 0.0846(19) Uani 1 1 d . . . . .
H22 H 0.707384 0.636692 0.815418 0.102 Uiso 1 1 calc R U . . .
C14 C -0.1337(4) 0.0285(5) 0.5576(4) 0.0808(18) Uani 1 1 d . . . . .
H14 H -0.188516 0.000424 0.543655 0.097 Uiso 1 1 calc R U . . .
C15 C -0.1265(4) 0.1145(4) 0.5327(4) 0.0793(17) Uani 1 1 d . . . . .
H15 H -0.176619 0.145317 0.503129 0.095 Uiso 1 1 calc R U . . .
F1 F 0.0056(4) 0.6258(6) 0.7327(3) 0.211(4) Uani 1 1 d . . . . .
F5 F 0.0522(5) 0.7171(4) 0.6575(7) 0.286(5) Uani 1 1 d . . . . .
C7 C 0.3481(4) 0.0668(5) 0.2829(4) 0.096(2) Uani 1 1 d . . . . .
H7A H 0.376112 0.035429 0.246267 0.143 Uiso 1 1 calc R U . . .
H7B H 0.286244 0.053115 0.267533 0.143 Uiso 1 1 calc R U . . .
H7C H 0.35616 0.130248 0.278027 0.143 Uiso 1 1 calc R U . . .
F6 F -0.0210(9) 0.5379(6) 0.6261(7) 0.317(7) Uani 1 1 d . . . . .
O2 O 0.1791(3) 0.5836(3) 0.5174(3) 0.0921(13) Uani 1 1 d . . . . .
H2A H 0.134528 0.598078 0.530944 0.138 Uiso 1 1 calc R U . . .
C36 C 0.1713(5) 0.6100(7) 0.4355(4) 0.122(3) Uani 1 1 d . . . . .
H36A H 0.11008 0.618272 0.406915 0.183 Uiso 1 1 calc R U . . .
H36B H 0.19591 0.564592 0.407297 0.183 Uiso 1 1 calc R U . . .
H36C H 0.202383 0.665427 0.435432 0.183 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
AU P1 2.2601(12) . ?
AU S1 2.2946(12) . ?
P1 C30 1.801(5) . ?
P1 C24 1.810(4) . ?
P1 C18 1.814(4) . ?
S1 C17 1.722(4) . ?
P2 F5 1.433(6) . ?
P2 F6 1.471(7) . ?
P2 F2 1.507(4) . ?
P2 F1 1.520(5) . ?
P2 F3 1.549(4) . ?
P2 F4 1.554(4) . ?
N2 C17 1.327(5) . ?
N2 N1 1.405(4) . ?
N2 C8 1.474(5) . ?
N1 C10 1.279(5) . ?
N3 C17 1.307(5) . ?
C18 C23 1.379(6) . ?
C18 C19 1.384(6) . ?
C30 C31 1.377(6) . ?
C30 C35 1.385(6) . ?
O1 C4 1.370(6) . ?
O1 C7 1.408(8) . ?
C1 C2 1.366(6) . ?
C1 C6 1.382(6) . ?
C1 C8 1.501(6) . ?
C24 C25 1.374(6) . ?
C24 C29 1.380(6) . ?
C10 C11 1.474(6) . ?
C10 C9 1.503(6) . ?
C29 C28 1.390(7) . ?
C9 C8 1.535(5) . ?
C11 C12 1.364(7) . ?
C11 C16 1.380(7) . ?
C2 C3 1.399(7) . ?
C35 C34 1.381(7) . ?
C19 C20 1.385(6) . ?
C20 C21 1.354(7) . ?
C3 C4 1.357(7) . ?
C6 C5 1.380(8) . ?
C23 C22 1.388(7) . ?
C28 C27 1.361(8) . ?
C4 C5 1.382(8) . ?
C27 C26 1.373(8) . ?
C34 C33 1.376(8) . ?
C31 C32 1.381(8) . ?
C12 C13 1.405(8) . ?
C16 C15 1.388(7) . ?
C25 C26 1.378(8) . ?
C33 C32 1.346(9) . ?
C13 C14 1.372(10) . ?
C21 C22 1.352(8) . ?
C14 C15 1.360(9) . ?
O2 C36 1.385(8) . ?

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
P1 AU S1 170.65(4) . . ?
C30 P1 C24 107.2(2) . . ?
C30 P1 C18 106.6(2) . . ?
C24 P1 C18 104.33(19) . . ?
C30 P1 AU 114.82(14) . . ?
C24 P1 AU 113.31(14) . . ?
C18 P1 AU 109.91(14) . . ?
C17 S1 AU 110.50(14) . . ?
F5 P2 F6 172.4(7) . . ?
F5 P2 F2 93.4(5) . . ?
F6 P2 F2 93.8(6) . . ?
F5 P2 F1 90.7(5) . . ?
F6 P2 F1 91.6(6) . . ?
F2 P2 F1 91.6(3) . . ?
F5 P2 F3 93.5(5) . . ?
F6 P2 F3 84.3(5) . . ?
F2 P2 F3 87.2(2) . . ?
F1 P2 F3 175.7(4) . . ?
F5 P2 F4 86.7(4) . . ?
F6 P2 F4 86.1(6) . . ?
F2 P2 F4 179.2(3) . . ?
F1 P2 F4 87.6(3) . . ?
F3 P2 F4 93.6(2) . . ?
C17 N2 N1 118.9(3) . . ?
C17 N2 C8 127.9(3) . . ?
N1 N2 C8 112.3(3) . . ?
C10 N1 N2 106.6(3) . . ?
C23 C18 C19 118.5(4) . . ?
C23 C18 P1 120.2(3) . . ?
C19 C18 P1 121.1(3) . . ?
C31 C30 C35 119.1(5) . . ?
C31 C30 P1 122.1(4) . . ?
C35 C30 P1 118.7(3) . . ?
N3 C17 N2 119.1(3) . . ?
N3 C17 S1 125.1(3) . . ?
N2 C17 S1 115.8(3) . . ?
C4 O1 C7 117.9(5) . . ?
C2 C1 C6 117.8(4) . . ?
C2 C1 C8 123.8(4) . . ?
C6 C1 C8 118.2(4) . . ?
C25 C24 C29 118.4(4) . . ?
C25 C24 P1 122.3(4) . . ?
C29 C24 P1 119.1(3) . . ?
N1 C10 C11 121.5(4) . . ?
N1 C10 C9 114.4(4) . . ?
C11 C10 C9 124.1(4) . . ?
C24 C29 C28 120.8(5) . . ?
C10 C9 C8 101.5(3) . . ?
N2 C8 C1 111.6(3) . . ?
N2 C8 C9 99.9(3) . . ?
C1 C8 C9 112.4(3) . . ?
C12 C11 C16 119.7(5) . . ?
C12 C11 C10 120.9(5) . . ?
C16 C11 C10 119.3(4) . . ?
C1 C2 C3 121.6(4) . . ?
C34 C35 C30 119.8(5) . . ?
C20 C19 C18 120.6(4) . . ?
C21 C20 C19 120.0(5) . . ?
C4 C3 C2 119.8(5) . . ?
C5 C6 C1 121.1(5) . . ?
C18 C23 C22 119.7(5) . . ?
C27 C28 C29 119.5(5) . . ?
C3 C4 O1 124.6(5) . . ?
C3 C4 C5 119.4(5) . . ?
O1 C4 C5 116.0(5) . . ?
C28 C27 C26 120.6(5) . . ?
C33 C34 C35 120.2(5) . . ?
C30 C31 C32 120.0(5) . . ?
C11 C12 C13 120.5(6) . . ?
C11 C16 C15 119.8(5) . . ?
C6 C5 C4 120.2(5) . . ?
C24 C25 C26 121.2(5) . . ?
C27 C26 C25 119.5(5) . . ?
C32 C33 C34 119.9(5) . . ?
C14 C13 C12 118.9(6) . . ?
C33 C32 C31 120.9(6) . . ?
C20 C21 C22 120.1(5) . . ?
C21 C22 C23 121.0(5) . . ?
C15 C14 C13 120.7(5) . . ?
C14 C15 C16 120.3(6) . . ?


# END of CIF
_chemical_name_systematic        
'Mixed phosphine/thiocarbamoyloyrazoline Gold(I) complex'
_exptl_crystal_colour            colourless
_chemical_melting_point          135-137
_exptl_crystal_preparation       Luminescent
