# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_NN-Au-tri-2-furyl-phosphine
_database_code_depnum_ccdc_archive 'CCDC 1505632'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C19 H21 Au N2 O5 P'
_chemical_formula_moiety         'C19 H21 Au N2 O5 P'
_chemical_formula_weight         585.33
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_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_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.636(10)
_cell_length_b                   12.676(10)
_cell_length_c                   14.952(11)
_cell_angle_alpha                66.34(3)
_cell_angle_beta                 70.68(4)
_cell_angle_gamma                72.25(3)
_cell_volume                     2029(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5536
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132.00
_exptl_absorpt_coefficient_mu    7.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_T_max  0.863

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            20651
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             9139
_reflns_number_gt                6641
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0294
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9139
_refine_ls_number_parameters     547
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[1.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.860
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.81872(2) 0.28016(2) 1.029490(10) 0.02492(6) Uani 1.0 2 d . . .
Au2 Au 0.76228(2) 0.75408(2) 0.47029(2) 0.02622(7) Uani 1.0 2 d . . .
P1 P 1.01250(13) 0.25392(12) 0.98413(10) 0.0254(4) Uani 1.0 2 d . . .
P2 P 0.77512(13) 0.57162(12) 0.47144(11) 0.0262(4) Uani 1.0 2 d . . .
O1 O 0.6859(4) 0.1510(4) 0.9707(3) 0.0382(13) Uani 1.0 2 d . . .
O2 O 0.5546(4) 0.3911(3) 1.1647(3) 0.0342(12) Uani 1.0 2 d . . .
O3 O 1.0551(4) 0.1796(4) 1.1681(3) 0.0405(13) Uani 1.0 2 d . . .
O4 O 1.1715(4) 0.1514(4) 0.8505(3) 0.0386(13) Uani 1.0 2 d . . .
O5 O 1.1824(4) 0.3781(4) 0.9194(4) 0.0511(15) Uani 1.0 2 d . . .
O6 O 0.6066(4) 1.0066(3) 0.3636(3) 0.0338(12) Uani 1.0 2 d . . .
O7 O 0.8586(4) 0.9028(4) 0.5632(3) 0.0448(14) Uani 1.0 2 d . . .
O8 O 0.9409(4) 0.3897(3) 0.4279(3) 0.0380(13) Uani 1.0 2 d . . .
O9 O 0.6547(4) 0.4843(4) 0.4025(3) 0.0404(14) Uani 1.0 2 d . . .
O10 O 0.6610(4) 0.5127(4) 0.6633(3) 0.0355(12) Uani 1.0 2 d . . .
N1 N 0.6211(4) 0.2088(4) 1.0295(3) 0.0256(13) Uani 1.0 2 d . . .
N2 N 0.5576(4) 0.3200(4) 1.1215(3) 0.0279(13) Uani 1.0 2 d . . .
N3 N 0.6684(4) 1.0113(4) 0.4154(3) 0.0226(13) Uani 1.0 2 d . . .
N4 N 0.7859(4) 0.9633(4) 0.5082(3) 0.0262(13) Uani 1.0 2 d . . .
C1 C 0.6513(5) 0.2756(5) 1.0624(4) 0.0230(15) Uani 1.0 2 d . . .
C2 C 0.4483(5) 0.2882(5) 1.1278(4) 0.0267(16) Uani 1.0 2 d . . .
C3 C 0.4980(5) 0.1923(5) 1.0757(4) 0.0304(17) Uani 1.0 2 d . . .
C4 C 0.3755(5) 0.3991(5) 1.0713(5) 0.042(2) Uani 1.0 2 d . . .
C5 C 0.3840(5) 0.2453(5) 1.2370(4) 0.0393(19) Uani 1.0 2 d . . .
C6 C 0.4428(6) 0.2085(6) 0.9938(5) 0.047(3) Uani 1.0 2 d . . .
C7 C 0.5056(6) 0.0661(5) 1.1489(4) 0.043(2) Uani 1.0 2 d . . .
C8 C 1.0888(5) 0.1588(5) 1.0786(4) 0.0261(16) Uani 1.0 2 d . . .
C9 C 1.1733(5) 0.0661(5) 1.0824(4) 0.0320(17) Uani 1.0 2 d . . .
C10 C 1.1957(6) 0.0228(5) 1.1802(5) 0.0372(19) Uani 1.0 2 d . . .
C11 C 1.1234(6) 0.0958(6) 1.2277(5) 0.045(2) Uani 1.0 2 d . . .
C12 C 1.0583(5) 0.1765(5) 0.8972(4) 0.0285(16) Uani 1.0 2 d . . .
C13 C 0.9929(6) 0.1317(5) 0.8694(4) 0.0395(19) Uani 1.0 2 d . . .
C14 C 1.0748(6) 0.0744(6) 0.8013(5) 0.044(2) Uani 1.0 2 d . . .
C15 C 1.1767(6) 0.0871(6) 0.7933(5) 0.042(2) Uani 1.0 2 d . . .
C16 C 1.0692(5) 0.3835(5) 0.9263(4) 0.0256(16) Uani 1.0 2 d . . .
C17 C 1.0203(5) 0.4909(5) 0.8815(4) 0.0285(16) Uani 1.0 2 d . . .
C18 C 1.1031(6) 0.5608(6) 0.8432(5) 0.045(2) Uani 1.0 2 d . . .
C19 C 1.2002(6) 0.4922(6) 0.8676(5) 0.044(2) Uani 1.0 2 d . . .
C20 C 0.7380(5) 0.9213(5) 0.4649(4) 0.0233(15) Uani 1.0 2 d . . .
C21 C 0.6735(5) 1.1287(5) 0.4138(4) 0.0228(15) Uani 1.0 2 d . . .
C22 C 0.7385(5) 1.0908(5) 0.4971(4) 0.0276(16) Uani 1.0 2 d . . .
C23 C 0.7405(6) 1.1891(5) 0.3094(4) 0.047(2) Uani 1.0 2 d . . .
C24 C 0.5546(5) 1.2026(5) 0.4337(5) 0.0393(19) Uani 1.0 2 d . . .
C25 C 0.8332(6) 1.1529(6) 0.4728(5) 0.057(3) Uani 1.0 2 d . . .
C26 C 0.6571(6) 1.0904(6) 0.5999(5) 0.052(3) Uani 1.0 2 d . . .
C27 C 0.9110(5) 0.5088(5) 0.4110(4) 0.0269(16) Uani 1.0 2 d . . .
C28 C 0.9970(5) 0.5609(5) 0.3431(4) 0.0336(18) Uani 1.0 2 d . . .
C29 C 1.0853(6) 0.4714(6) 0.3156(5) 0.040(2) Uani 1.0 2 d . . .
C30 C 1.0476(6) 0.3710(6) 0.3687(5) 0.040(2) Uani 1.0 2 d . . .
C31 C 0.6732(5) 0.5837(5) 0.4062(4) 0.0271(16) Uani 1.0 2 d . . .
C32 C 0.6132(5) 0.6783(5) 0.3522(4) 0.0350(18) Uani 1.0 2 d . . .
C33 C 0.5492(6) 0.6409(6) 0.3123(5) 0.046(2) Uani 1.0 2 d . . .
C34 C 0.5795(6) 0.5242(6) 0.3438(5) 0.047(3) Uani 1.0 2 d . . .
C35 C 0.7438(5) 0.4651(5) 0.5940(4) 0.0286(17) Uani 1.0 2 d . . .
C36 C 0.7820(5) 0.3525(5) 0.6399(4) 0.0323(18) Uani 1.0 2 d . . .
C37 C 0.7250(6) 0.3253(6) 0.7430(5) 0.0388(19) Uani 1.0 2 d . . .
C38 C 0.6533(6) 0.4234(6) 0.7534(5) 0.041(2) Uani 1.0 2 d . . .
H1 H 0.4168 0.4266 1.0024 0.0520 Uiso 1.0 2 calc R . .
H2 H 0.3051 0.3824 1.0741 0.0521 Uiso 1.0 2 calc R . .
H3 H 0.3593 0.4585 1.1010 0.0520 Uiso 1.0 2 calc R . .
H4 H 0.3659 0.3062 1.2655 0.0462 Uiso 1.0 2 calc R . .
H5 H 0.3146 0.2246 1.2423 0.0461 Uiso 1.0 2 calc R . .
H6 H 0.4320 0.1775 1.2729 0.0464 Uiso 1.0 2 calc R . .
H7 H 0.4536 0.2814 0.9405 0.0630 Uiso 1.0 2 calc R . .
H8 H 0.4765 0.1447 0.9677 0.0630 Uiso 1.0 2 calc R . .
H9 H 0.3624 0.2099 1.0219 0.0631 Uiso 1.0 2 calc R . .
H10 H 0.5430 0.0561 1.1989 0.0502 Uiso 1.0 2 calc R . .
H11 H 0.4300 0.0499 1.1810 0.0502 Uiso 1.0 2 calc R . .
H12 H 0.5487 0.0127 1.1126 0.0502 Uiso 1.0 2 calc R . .
H13 H 1.2107 0.0349 1.0308 0.0397 Uiso 1.0 2 calc R . .
H14 H 1.2497 -0.0425 1.2050 0.0457 Uiso 1.0 2 calc R . .
H15 H 1.1190 0.0895 1.2930 0.0555 Uiso 1.0 2 calc R . .
H16 H 0.9140 0.1372 0.8900 0.0481 Uiso 1.0 2 calc R . .
H17 H 1.0573 0.0361 0.7680 0.0552 Uiso 1.0 2 calc R . .
H18 H 1.2438 0.0564 0.7543 0.0551 Uiso 1.0 2 calc R . .
H19 H 0.9446 0.5165 0.8765 0.0328 Uiso 1.0 2 calc R . .
H20 H 1.0948 0.6406 0.8061 0.0501 Uiso 1.0 2 calc R . .
H21 H 1.2685 0.5157 0.8535 0.0520 Uiso 1.0 2 calc R . .
H22 H 0.7034 1.1978 0.2596 0.0520 Uiso 1.0 2 calc R . .
H23 H 0.7454 1.2652 0.3051 0.0518 Uiso 1.0 2 calc R . .
H24 H 0.8162 1.1424 0.2978 0.0518 Uiso 1.0 2 calc R . .
H25 H 0.5146 1.1681 0.5019 0.0510 Uiso 1.0 2 calc R . .
H26 H 0.5596 1.2810 0.4232 0.0511 Uiso 1.0 2 calc R . .
H27 H 0.5139 1.2052 0.3886 0.0512 Uiso 1.0 2 calc R . .
H28 H 0.8848 1.1477 0.4103 0.0729 Uiso 1.0 2 calc R . .
H29 H 0.8016 1.2340 0.4664 0.0729 Uiso 1.0 2 calc R . .
H30 H 0.8740 1.1173 0.5251 0.0729 Uiso 1.0 2 calc R . .
H31 H 0.6986 1.0518 0.6516 0.0626 Uiso 1.0 2 calc R . .
H32 H 0.6235 1.1699 0.5981 0.0627 Uiso 1.0 2 calc R . .
H33 H 0.5979 1.0494 0.6138 0.0627 Uiso 1.0 2 calc R . .
H34 H 0.9972 0.6409 0.3189 0.0406 Uiso 1.0 2 calc R . .
H35 H 1.1555 0.4808 0.2699 0.0482 Uiso 1.0 2 calc R . .
H36 H 1.0894 0.2975 0.3658 0.0492 Uiso 1.0 2 calc R . .
H37 H 0.6130 0.7555 0.3426 0.0435 Uiso 1.0 2 calc R . .
H38 H 0.4984 0.6882 0.2720 0.0555 Uiso 1.0 2 calc R . .
H39 H 0.5517 0.4756 0.3279 0.0639 Uiso 1.0 2 calc R . .
H40 H 0.8374 0.3008 0.6102 0.0421 Uiso 1.0 2 calc R . .
H41 H 0.7343 0.2531 0.7939 0.0477 Uiso 1.0 2 calc R . .
H42 H 0.6043 0.4308 0.8136 0.0526 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 P1 2.270(3) yes . .
Au1 C1 2.022(6) yes . .
Au2 P2 2.262(3) yes . .
Au2 C20 2.019(6) yes . .
P1 C8 1.790(6) yes . .
P1 C12 1.780(7) yes . .
P1 C16 1.768(7) yes . .
P2 C27 1.764(6) yes . .
P2 C31 1.796(8) yes . .
P2 C35 1.788(5) yes . .
O1 N1 1.287(6) yes . .
O2 N2 1.289(8) yes . .
O3 C8 1.371(8) yes . .
O3 C11 1.363(8) yes . .
O4 C12 1.369(7) yes . .
O4 C15 1.374(10) yes . .
O5 C16 1.383(8) yes . .
O5 C19 1.387(8) yes . .
O6 N3 1.295(8) yes . .
O7 N4 1.293(7) yes . .
O8 C27 1.377(7) yes . .
O8 C30 1.357(7) yes . .
O9 C31 1.374(9) yes . .
O9 C34 1.354(10) yes . .
O10 C35 1.390(7) yes . .
O10 C38 1.365(6) yes . .
N1 C1 1.326(10) yes . .
N1 C3 1.520(8) yes . .
N2 C1 1.342(7) yes . .
N2 C2 1.517(9) yes . .
N3 C20 1.328(7) yes . .
N3 C21 1.500(8) yes . .
N4 C20 1.343(10) yes . .
N4 C22 1.503(7) yes . .
C2 C3 1.565(10) yes . .
C2 C4 1.519(7) yes . .
C2 C5 1.517(7) yes . .
C3 C6 1.518(11) yes . .
C3 C7 1.528(7) yes . .
C8 C9 1.321(7) yes . .
C9 C10 1.433(9) yes . .
C10 C11 1.334(9) yes . .
C12 C13 1.372(12) yes . .
C13 C14 1.440(9) yes . .
C14 C15 1.307(12) yes . .
C16 C17 1.308(7) yes . .
C17 C18 1.404(10) yes . .
C18 C19 1.335(10) yes . .
C21 C22 1.553(10) yes . .
C21 C23 1.517(7) yes . .
C21 C24 1.514(8) yes . .
C22 C25 1.497(11) yes . .
C22 C26 1.540(8) yes . .
C27 C28 1.349(8) yes . .
C28 C29 1.415(9) yes . .
C29 C30 1.336(9) yes . .
C31 C32 1.318(7) yes . .
C32 C33 1.419(12) yes . .
C33 C34 1.331(9) yes . .
C35 C36 1.324(7) yes . .
C36 C37 1.415(8) yes . .
C37 C38 1.329(9) yes . .
C4 H1 0.960 no . .
C4 H2 0.960 no . .
C4 H3 0.960 no . .
C5 H4 0.960 no . .
C5 H5 0.960 no . .
C5 H6 0.960 no . .
C6 H7 0.960 no . .
C6 H8 0.960 no . .
C6 H9 0.960 no . .
C7 H10 0.960 no . .
C7 H11 0.960 no . .
C7 H12 0.960 no . .
C9 H13 0.930 no . .
C10 H14 0.930 no . .
C11 H15 0.930 no . .
C13 H16 0.930 no . .
C14 H17 0.930 no . .
C15 H18 0.930 no . .
C17 H19 0.930 no . .
C18 H20 0.930 no . .
C19 H21 0.930 no . .
C23 H22 0.960 no . .
C23 H23 0.960 no . .
C23 H24 0.960 no . .
C24 H25 0.960 no . .
C24 H26 0.960 no . .
C24 H27 0.960 no . .
C25 H28 0.960 no . .
C25 H29 0.960 no . .
C25 H30 0.960 no . .
C26 H31 0.960 no . .
C26 H32 0.960 no . .
C26 H33 0.960 no . .
C28 H34 0.930 no . .
C29 H35 0.930 no . .
C30 H36 0.930 no . .
C32 H37 0.930 no . .
C33 H38 0.930 no . .
C34 H39 0.930 no . .
C36 H40 0.930 no . .
C37 H41 0.930 no . .
C38 H42 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P1 Au1 C1 168.81(19) yes . . .
P2 Au2 C20 174.90(19) yes . . .
Au1 P1 C8 117.45(18) yes . . .
Au1 P1 C12 105.7(3) yes . . .
Au1 P1 C16 115.92(18) yes . . .
C8 P1 C12 102.1(3) yes . . .
C8 P1 C16 106.2(3) yes . . .
C12 P1 C16 108.3(3) yes . . .
Au2 P2 C27 114.4(3) yes . . .
Au2 P2 C31 106.94(19) yes . . .
Au2 P2 C35 114.7(3) yes . . .
C27 P2 C31 107.8(3) yes . . .
C27 P2 C35 104.8(3) yes . . .
C31 P2 C35 107.9(3) yes . . .
C8 O3 C11 106.6(5) yes . . .
C12 O4 C15 105.6(6) yes . . .
C16 O5 C19 105.6(5) yes . . .
C27 O8 C30 105.9(5) yes . . .
C31 O9 C34 105.0(5) yes . . .
C35 O10 C38 105.7(4) yes . . .
O1 N1 C1 127.3(5) yes . . .
O1 N1 C3 118.1(6) yes . . .
C1 N1 C3 114.3(5) yes . . .
O2 N2 C1 125.0(6) yes . . .
O2 N2 C2 120.5(4) yes . . .
C1 N2 C2 114.3(6) yes . . .
O6 N3 C20 126.2(6) yes . . .
O6 N3 C21 119.2(4) yes . . .
C20 N3 C21 114.3(6) yes . . .
O7 N4 C20 126.2(5) yes . . .
O7 N4 C22 119.7(6) yes . . .
C20 N4 C22 113.8(5) yes . . .
Au1 C1 N1 118.9(4) yes . . .
Au1 C1 N2 132.8(6) yes . . .
N1 C1 N2 108.0(5) yes . . .
N2 C2 C3 100.7(5) yes . . .
N2 C2 C4 107.5(5) yes . . .
N2 C2 C5 109.5(6) yes . . .
C3 C2 C4 114.5(6) yes . . .
C3 C2 C5 115.0(5) yes . . .
C4 C2 C5 109.2(5) yes . . .
N1 C3 C2 100.9(6) yes . . .
N1 C3 C6 109.6(5) yes . . .
N1 C3 C7 105.4(5) yes . . .
C2 C3 C6 115.5(5) yes . . .
C2 C3 C7 114.2(5) yes . . .
C6 C3 C7 110.3(6) yes . . .
P1 C8 O3 117.3(4) yes . . .
P1 C8 C9 132.9(6) yes . . .
O3 C8 C9 109.7(5) yes . . .
C8 C9 C10 107.5(6) yes . . .
C9 C10 C11 105.7(5) yes . . .
O3 C11 C10 110.5(7) yes . . .
P1 C12 O4 121.0(6) yes . . .
P1 C12 C13 128.0(5) yes . . .
O4 C12 C13 111.0(6) yes . . .
C12 C13 C14 103.9(6) yes . . .
C13 C14 C15 108.5(8) yes . . .
O4 C15 C14 111.0(6) yes . . .
P1 C16 O5 120.1(4) yes . . .
P1 C16 C17 129.3(6) yes . . .
O5 C16 C17 110.6(6) yes . . .
C16 C17 C18 107.2(6) yes . . .
C17 C18 C19 108.1(6) yes . . .
O5 C19 C18 108.5(7) yes . . .
Au2 C20 N3 124.1(6) yes . . .
Au2 C20 N4 128.4(4) yes . . .
N3 C20 N4 107.5(5) yes . . .
N3 C21 C22 100.9(4) yes . . .
N3 C21 C23 106.6(5) yes . . .
N3 C21 C24 111.0(6) yes . . .
C22 C21 C23 113.5(6) yes . . .
C22 C21 C24 114.8(5) yes . . .
C23 C21 C24 109.5(4) yes . . .
N4 C22 C21 100.7(6) yes . . .
N4 C22 C25 110.2(5) yes . . .
N4 C22 C26 104.9(4) yes . . .
C21 C22 C25 116.4(5) yes . . .
C21 C22 C26 112.5(5) yes . . .
C25 C22 C26 111.0(7) yes . . .
P2 C27 O8 120.7(4) yes . . .
P2 C27 C28 129.8(5) yes . . .
O8 C27 C28 109.5(5) yes . . .
C27 C28 C29 107.1(6) yes . . .
C28 C29 C30 106.1(6) yes . . .
O8 C30 C29 111.4(6) yes . . .
P2 C31 O9 120.0(4) yes . . .
P2 C31 C32 129.7(6) yes . . .
O9 C31 C32 110.2(7) yes . . .
C31 C32 C33 107.8(6) yes . . .
C32 C33 C34 104.8(7) yes . . .
O9 C34 C33 112.2(8) yes . . .
P2 C35 O10 112.9(4) yes . . .
P2 C35 C36 137.6(5) yes . . .
O10 C35 C36 109.4(5) yes . . .
C35 C36 C37 107.7(5) yes . . .
C36 C37 C38 106.5(5) yes . . .
O10 C38 C37 110.7(5) yes . . .
C2 C4 H1 109.011 no . . .
C2 C4 H2 109.846 no . . .
C2 C4 H3 109.640 no . . .
H1 C4 H2 109.441 no . . .
H1 C4 H3 109.440 no . . .
H2 C4 H3 109.449 no . . .
C2 C5 H4 109.324 no . . .
C2 C5 H5 110.523 no . . .
C2 C5 H6 108.646 no . . .
H4 C5 H5 109.442 no . . .
H4 C5 H6 109.440 no . . .
H5 C5 H6 109.446 no . . .
C3 C6 H7 109.710 no . . .
C3 C6 H8 109.909 no . . .
C3 C6 H9 108.870 no . . .
H7 C6 H8 109.450 no . . .
H7 C6 H9 109.443 no . . .
H8 C6 H9 109.444 no . . .
C3 C7 H10 109.494 no . . .
C3 C7 H11 109.637 no . . .
C3 C7 H12 109.374 no . . .
H10 C7 H11 109.438 no . . .
H10 C7 H12 109.442 no . . .
H11 C7 H12 109.442 no . . .
C8 C9 H13 125.803 no . . .
C10 C9 H13 126.685 no . . .
C9 C10 H14 127.063 no . . .
C11 C10 H14 127.244 no . . .
O3 C11 H15 124.641 no . . .
C10 C11 H15 124.865 no . . .
C12 C13 H16 127.744 no . . .
C14 C13 H16 128.403 no . . .
C13 C14 H17 125.308 no . . .
C15 C14 H17 126.170 no . . .
O4 C15 H18 124.619 no . . .
C14 C15 H18 124.382 no . . .
C16 C17 H19 126.500 no . . .
C18 C17 H19 126.254 no . . .
C17 C18 H20 127.554 no . . .
C19 C18 H20 124.367 no . . .
O5 C19 H21 124.813 no . . .
C18 C19 H21 126.655 no . . .
C21 C23 H22 110.247 no . . .
C21 C23 H23 109.328 no . . .
C21 C23 H24 108.925 no . . .
H22 C23 H23 109.442 no . . .
H22 C23 H24 109.445 no . . .
H23 C23 H24 109.437 no . . .
C21 C24 H25 109.463 no . . .
C21 C24 H26 109.965 no . . .
C21 C24 H27 109.074 no . . .
H25 C24 H26 109.444 no . . .
H25 C24 H27 109.434 no . . .
H26 C24 H27 109.445 no . . .
C22 C25 H28 108.989 no . . .
C22 C25 H29 109.274 no . . .
C22 C25 H30 110.232 no . . .
H28 C25 H29 109.440 no . . .
H28 C25 H30 109.446 no . . .
H29 C25 H30 109.444 no . . .
C22 C26 H31 109.987 no . . .
C22 C26 H32 109.399 no . . .
C22 C26 H33 109.117 no . . .
H31 C26 H32 109.441 no . . .
H31 C26 H33 109.442 no . . .
H32 C26 H33 109.440 no . . .
C27 C28 H34 125.974 no . . .
C29 C28 H34 126.947 no . . .
C28 C29 H35 126.792 no . . .
C30 C29 H35 127.087 no . . .
O8 C30 H36 124.300 no . . .
C29 C30 H36 124.317 no . . .
C31 C32 H37 125.709 no . . .
C33 C32 H37 126.455 no . . .
C32 C33 H38 127.247 no . . .
C34 C33 H38 127.953 no . . .
O9 C34 H39 123.879 no . . .
C33 C34 H39 123.947 no . . .
C35 C36 H40 126.370 no . . .
C37 C36 H40 125.904 no . . .
C36 C37 H41 127.490 no . . .
C38 C37 H41 126.005 no . . .
O10 C38 H42 124.219 no . . .
C37 C38 H42 125.073 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au1 P1 C8 O3 -51.5(5) no . . . .
Au1 P1 C8 C9 126.5(5) no . . . .
Au1 P1 C12 O4 176.6(3) no . . . .
Au1 P1 C12 C13 -5.4(4) no . . . .
Au1 P1 C16 O5 163.4(4) no . . . .
Au1 P1 C16 C17 -20.3(7) no . . . .
C8 P1 C12 O4 -60.1(4) no . . . .
C8 P1 C12 C13 117.9(4) no . . . .
C12 P1 C8 O3 -166.5(4) no . . . .
C12 P1 C8 C9 11.5(7) no . . . .
C8 P1 C16 O5 31.0(5) no . . . .
C8 P1 C16 C17 -152.8(5) no . . . .
C16 P1 C8 O3 80.1(5) no . . . .
C16 P1 C8 C9 -101.9(6) no . . . .
C12 P1 C16 O5 -78.1(5) no . . . .
C12 P1 C16 C17 98.2(6) no . . . .
C16 P1 C12 O4 51.8(4) no . . . .
C16 P1 C12 C13 -130.3(4) no . . . .
Au2 P2 C27 O8 162.9(4) no . . . .
Au2 P2 C27 C28 -19.7(7) no . . . .
Au2 P2 C31 O9 -174.3(3) no . . . .
Au2 P2 C31 C32 10.4(5) no . . . .
Au2 P2 C35 O10 33.3(6) no . . . .
Au2 P2 C35 C36 -142.1(7) no . . . .
C27 P2 C31 O9 62.2(4) no . . . .
C27 P2 C31 C32 -113.1(5) no . . . .
C31 P2 C27 O8 -78.3(5) no . . . .
C31 P2 C27 C28 99.2(7) no . . . .
C27 P2 C35 O10 159.6(5) no . . . .
C27 P2 C35 C36 -15.8(9) no . . . .
C35 P2 C27 O8 36.4(6) no . . . .
C35 P2 C27 C28 -146.1(6) no . . . .
C31 P2 C35 O10 -85.7(5) no . . . .
C31 P2 C35 C36 98.9(8) no . . . .
C35 P2 C31 O9 -50.5(5) no . . . .
C35 P2 C31 C32 134.2(5) no . . . .
C8 O3 C11 C10 -1.4(7) no . . . .
C11 O3 C8 P1 178.9(5) no . . . .
C11 O3 C8 C9 0.5(7) no . . . .
C12 O4 C15 C14 1.2(5) no . . . .
C15 O4 C12 P1 177.2(4) no . . . .
C15 O4 C12 C13 -1.1(5) no . . . .
C16 O5 C19 C18 -1.4(7) no . . . .
C19 O5 C16 P1 177.9(5) no . . . .
C19 O5 C16 C17 1.0(7) no . . . .
C27 O8 C30 C29 -0.5(8) no . . . .
C30 O8 C27 P2 178.2(5) no . . . .
C30 O8 C27 C28 0.3(7) no . . . .
C31 O9 C34 C33 -1.0(6) no . . . .
C34 O9 C31 P2 -176.5(4) no . . . .
C34 O9 C31 C32 -0.4(5) no . . . .
C35 O10 C38 C37 -0.4(8) no . . . .
C38 O10 C35 P2 -175.6(6) no . . . .
C38 O10 C35 C36 1.1(8) no . . . .
O1 N1 C1 Au1 -5.9(6) no . . . .
O1 N1 C1 N2 179.7(4) no . . . .
O1 N1 C3 C2 -172.9(4) no . . . .
O1 N1 C3 C6 -50.7(5) no . . . .
O1 N1 C3 C7 68.0(6) no . . . .
C1 N1 C3 C2 12.5(5) no . . . .
C1 N1 C3 C6 134.7(4) no . . . .
C1 N1 C3 C7 -106.7(5) no . . . .
C3 N1 C1 Au1 168.1(3) no . . . .
C3 N1 C1 N2 -6.2(5) no . . . .
O2 N2 C1 Au1 8.4(7) no . . . .
O2 N2 C1 N1 -178.4(4) no . . . .
O2 N2 C2 C3 -174.1(4) no . . . .
O2 N2 C2 C4 65.9(5) no . . . .
O2 N2 C2 C5 -52.6(5) no . . . .
C1 N2 C2 C3 10.8(5) no . . . .
C1 N2 C2 C4 -109.3(5) no . . . .
C1 N2 C2 C5 132.2(4) no . . . .
C2 N2 C1 Au1 -176.7(4) no . . . .
C2 N2 C1 N1 -3.5(5) no . . . .
O6 N3 C20 Au2 -0.2(7) no . . . .
O6 N3 C20 N4 179.9(4) no . . . .
O6 N3 C21 C22 171.3(4) no . . . .
O6 N3 C21 C23 -70.0(5) no . . . .
O6 N3 C21 C24 49.2(5) no . . . .
C20 N3 C21 C22 -14.2(5) no . . . .
C20 N3 C21 C23 104.5(5) no . . . .
C20 N3 C21 C24 -136.3(4) no . . . .
C21 N3 C20 Au2 -174.2(3) no . . . .
C21 N3 C20 N4 5.8(5) no . . . .
O7 N4 C20 Au2 -0.1(7) no . . . .
O7 N4 C20 N3 179.8(4) no . . . .
O7 N4 C22 C21 171.5(4) no . . . .
O7 N4 C22 C25 48.0(6) no . . . .
O7 N4 C22 C26 -71.6(6) no . . . .
C20 N4 C22 C21 -14.3(5) no . . . .
C20 N4 C22 C25 -137.8(5) no . . . .
C20 N4 C22 C26 102.7(5) no . . . .
C22 N4 C20 Au2 -173.9(4) no . . . .
C22 N4 C20 N3 6.0(5) no . . . .
N2 C2 C3 N1 -12.4(4) no . . . .
N2 C2 C3 C6 -130.4(4) no . . . .
N2 C2 C3 C7 100.2(5) no . . . .
C4 C2 C3 N1 102.5(5) no . . . .
C4 C2 C3 C6 -15.5(7) no . . . .
C4 C2 C3 C7 -144.9(5) no . . . .
C5 C2 C3 N1 -129.9(5) no . . . .
C5 C2 C3 C6 112.0(5) no . . . .
C5 C2 C3 C7 -17.3(8) no . . . .
P1 C8 C9 C10 -177.5(5) no . . . .
O3 C8 C9 C10 0.6(7) no . . . .
C8 C9 C10 C11 -1.4(8) no . . . .
C9 C10 C11 O3 1.7(8) no . . . .
P1 C12 C13 C14 -177.6(3) no . . . .
O4 C12 C13 C14 0.6(5) no . . . .
C12 C13 C14 C15 0.2(6) no . . . .
C13 C14 C15 O4 -0.9(6) no . . . .
P1 C16 C17 C18 -176.8(5) no . . . .
O5 C16 C17 C18 -0.3(7) no . . . .
C16 C17 C18 C19 -0.6(8) no . . . .
C17 C18 C19 O5 1.2(8) no . . . .
N3 C21 C22 N4 15.3(4) no . . . .
N3 C21 C22 C25 134.5(4) no . . . .
N3 C21 C22 C26 -95.9(5) no . . . .
C23 C21 C22 N4 -98.3(5) no . . . .
C23 C21 C22 C25 20.8(7) no . . . .
C23 C21 C22 C26 150.4(5) no . . . .
C24 C21 C22 N4 134.8(5) no . . . .
C24 C21 C22 C25 -106.1(5) no . . . .
C24 C21 C22 C26 23.5(7) no . . . .
P2 C27 C28 C29 -177.7(5) no . . . .
O8 C27 C28 C29 -0.0(8) no . . . .
C27 C28 C29 C30 -0.3(8) no . . . .
C28 C29 C30 O8 0.5(9) no . . . .
P2 C31 C32 C33 177.2(4) no . . . .
O9 C31 C32 C33 1.5(6) no . . . .
C31 C32 C33 C34 -2.0(6) no . . . .
C32 C33 C34 O9 1.8(7) no . . . .
P2 C35 C36 C37 174.1(7) no . . . .
O10 C35 C36 C37 -1.4(8) no . . . .
C35 C36 C37 C38 1.1(9) no . . . .
C36 C37 C38 O10 -0.4(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Au1 O1 3.174(6) no . .
Au1 O2 3.487(4) no . .
Au1 C13 3.424(7) no . .
Au2 O6 3.285(4) no . .
Au2 O7 3.404(6) no . .
Au2 O10 3.490(4) no . .
Au2 C32 3.501(9) no . .
O1 N2 3.412(7) no . .
O1 C6 2.868(8) no . .
O1 C7 2.936(7) no . .
O2 N1 3.402(8) no . .
O2 C4 2.987(10) no . .
O2 C5 2.919(9) no . .
O3 C16 3.485(6) no . .
O4 O5 3.472(8) no . .
O4 C8 3.252(8) no . .
O4 C9 3.197(8) no . .
O4 C16 3.317(8) no . .
O5 C8 3.103(7) no . .
O5 C12 3.546(10) no . .
O6 N4 3.412(8) no . .
O6 C22 3.592(10) no . .
O6 C23 2.975(9) no . .
O6 C24 2.889(9) no . .
O7 N3 3.408(8) no . .
O7 C21 3.591(7) no . .
O7 C25 2.864(8) no . .
O7 C26 2.978(8) no . .
O8 O9 3.543(7) no . .
O8 C31 3.550(7) no . .
O8 C35 3.106(7) no . .
O8 C36 3.077(7) no . .
O9 C27 3.393(9) no . .
O9 C35 3.305(9) no . .
O10 C31 3.540(8) no . .
N1 C4 3.346(7) no . .
N2 C7 3.319(9) no . .
N3 C26 3.242(10) no . .
N4 C23 3.264(7) no . .
C1 C4 3.338(8) no . .
C1 C5 3.539(8) no . .
C1 C6 3.545(11) no . .
C1 C7 3.281(10) no . .
C4 C6 2.871(11) no . .
C5 C7 2.862(9) no . .
C9 C12 3.170(9) no . .
C20 C23 3.258(8) no . .
C20 C24 3.556(8) no . .
C20 C25 3.550(11) no . .
C20 C26 3.238(10) no . .
C23 C25 2.865(12) no . .
C24 C25 3.584(11) no . .
C24 C26 2.835(10) no . .
C27 C36 3.335(7) no . .
Au2 C15 3.570(6) no . 2_766
Au2 C30 3.538(8) no . 2_766
O1 C9 3.034(8) no . 2_757
O1 C10 3.453(9) no . 2_757
O1 C37 3.200(7) no . .
O2 O10 3.373(6) no . 2_667
O2 C4 3.484(7) no . 2_667
O2 C23 3.465(8) no . 1_546
O2 C38 3.216(8) no . 2_667
O3 C18 3.259(8) no . 2_767
O5 C6 3.588(8) no . 1_655
O6 C7 3.562(9) no . 1_564
O6 C15 3.227(7) no . 2_766
O7 C11 3.216(10) no . 2_767
O7 C30 3.153(8) no . 2_766
O8 C25 3.403(10) no . 1_545
O10 O2 3.373(6) no . 2_667
O10 C29 3.395(10) no . 2_766
O10 C33 3.595(10) no . 2_666
O10 C34 3.253(10) no . 2_666
N3 C15 3.566(9) no . 2_766
C4 O2 3.484(7) no . 2_667
C6 O5 3.588(8) no . 1_455
C7 O6 3.562(9) no . 1_546
C9 O1 3.034(8) no . 2_757
C9 C13 3.460(11) no . 2_757
C10 O1 3.453(9) no . 2_757
C11 O7 3.216(10) no . 2_767
C13 C9 3.460(11) no . 2_757
C15 Au2 3.570(6) no . 2_766
C15 O6 3.227(7) no . 2_766
C15 N3 3.566(9) no . 2_766
C16 C17 3.536(10) no . 2_767
C17 C16 3.536(10) no . 2_767
C17 C17 3.502(10) no . 2_767
C17 C29 3.432(11) no . 2_766
C18 O3 3.259(8) no . 2_767
C19 C34 3.484(9) no . 2_766
C23 O2 3.465(8) no . 1_564
C25 O8 3.403(10) no . 1_565
C28 C35 3.585(11) no . 2_766
C28 C36 3.409(11) no . 2_766
C29 O10 3.395(10) no . 2_766
C29 C17 3.432(11) no . 2_766
C29 C35 3.317(12) no . 2_766
C29 C36 3.528(12) no . 2_766
C30 Au2 3.538(8) no . 2_766
C30 O7 3.153(8) no . 2_766
C33 O10 3.595(10) no . 2_666
C33 C38 3.428(13) no . 2_666
C34 O10 3.253(10) no . 2_666
C34 C19 3.484(9) no . 2_766
C34 C38 3.473(12) no . 2_666
C35 C28 3.585(11) no . 2_766
C35 C29 3.317(12) no . 2_766
C36 C28 3.409(11) no . 2_766
C36 C29 3.528(12) no . 2_766
C37 O1 3.200(7) no . .
C38 O2 3.216(8) no . 2_667
C38 C33 3.428(13) no . 2_666
C38 C34 3.473(12) no . 2_666
Au1 H16 3.0201 no . .
Au1 H19 3.4252 no . .
Au2 H34 3.3996 no . .
Au2 H37 3.0887 no . .
P1 H13 3.1346 no . .
P1 H16 3.1093 no . .
P1 H19 3.0457 no . .
P2 H34 3.0838 no . .
P2 H37 3.0721 no . .
P2 H40 3.2290 no . .
O1 H7 2.9782 no . .
O1 H8 2.6872 no . .
O1 H10 3.2094 no . .
O1 H12 2.6478 no . .
O1 H16 2.7121 no . .
O2 H1 3.2507 no . .
O2 H3 2.7105 no . .
O2 H4 2.6460 no . .
O2 H6 3.1205 no . .
O3 H13 3.0978 no . .
O3 H14 3.1148 no . .
O4 H13 2.6330 no . .
O4 H16 3.1567 no . .
O4 H17 3.1066 no . .
O5 H19 3.1109 no . .
O5 H20 3.1037 no . .
O6 H22 2.7047 no . .
O6 H24 3.2620 no . .
O6 H25 3.1899 no . .
O6 H27 2.5535 no . .
O6 H37 3.2955 no . .
O7 H28 3.0661 no . .
O7 H30 2.6001 no . .
O7 H31 2.7039 no . .
O7 H33 3.2597 no . .
O8 H34 3.1225 no . .
O8 H35 3.1215 no . .
O8 H40 2.5474 no . .
O9 H37 3.1034 no . .
O9 H38 3.1265 no . .
O10 H40 3.1154 no . .
O10 H41 3.1112 no . .
N1 H1 3.1454 no . .
N1 H6 3.5742 no . .
N1 H7 2.6055 no . .
N1 H8 2.7349 no . .
N1 H9 3.3040 no . .
N1 H10 2.5903 no . .
N1 H11 3.2713 no . .
N1 H12 2.5910 no . .
N2 H1 2.6189 no . .
N2 H2 3.2886 no . .
N2 H3 2.6168 no . .
N2 H4 2.6527 no . .
N2 H5 3.3162 no . .
N2 H6 2.6452 no . .
N2 H10 3.1126 no . .
N3 H22 2.5976 no . .
N3 H23 3.2581 no . .
N3 H24 2.5910 no . .
N3 H25 2.7291 no . .
N3 H26 3.3076 no . .
N3 H27 2.6105 no . .
N3 H33 2.9945 no . .
N4 H24 3.0326 no . .
N4 H28 2.6441 no . .
N4 H29 3.2879 no . .
N4 H30 2.6491 no . .
N4 H31 2.5859 no . .
N4 H32 3.2560 no . .
N4 H33 2.5787 no . .
C1 H1 3.1881 no . .
C1 H6 3.5104 no . .
C1 H7 3.5150 no . .
C1 H10 3.1130 no . .
C2 H7 2.8146 no . .
C2 H8 3.4207 no . .
C2 H9 2.7796 no . .
C2 H10 2.7202 no . .
C2 H11 2.8612 no . .
C2 H12 3.4053 no . .
C3 H1 2.7111 no . .
C3 H2 2.8574 no . .
C3 H3 3.4035 no . .
C3 H4 3.4069 no . .
C3 H5 2.8576 no . .
C3 H6 2.7290 no . .
C4 H4 2.6351 no . .
C4 H5 2.6873 no . .
C4 H6 3.3004 no . .
C4 H7 2.6816 no . .
C4 H9 2.8407 no . .
C5 H1 3.3031 no . .
C5 H2 2.6648 no . .
C5 H3 2.6521 no . .
C5 H9 3.5261 no . .
C5 H10 2.7408 no . .
C5 H11 2.7641 no . .
C6 H1 2.7334 no . .
C6 H2 2.7809 no . .
C6 H5 3.5910 no . .
C6 H10 3.3262 no . .
C6 H11 2.6986 no . .
C6 H12 2.6675 no . .
C7 H5 2.9803 no . .
C7 H6 2.5414 no . .
C7 H7 3.3201 no . .
C7 H8 2.5954 no . .
C7 H9 2.7721 no . .
C8 H14 3.1179 no . .
C8 H15 3.0873 no . .
C9 H15 3.1090 no . .
C11 H13 3.1046 no . .
C12 H13 2.9115 no . .
C12 H17 3.1126 no . .
C12 H18 3.0819 no . .
C13 H18 3.1288 no . .
C15 H13 3.4899 no . .
C15 H16 3.1291 no . .
C16 H20 3.0838 no . .
C16 H21 3.1035 no . .
C17 H21 3.1208 no . .
C19 H19 3.1123 no . .
C20 H24 3.0834 no . .
C20 H28 3.5652 no . .
C20 H33 3.0447 no . .
C21 H28 2.7353 no . .
C21 H29 2.8322 no . .
C21 H30 3.4029 no . .
C21 H31 3.3870 no . .
C21 H32 2.8404 no . .
C21 H33 2.6730 no . .
C22 H22 3.3848 no . .
C22 H23 2.8274 no . .
C22 H24 2.6760 no . .
C22 H25 2.6840 no . .
C22 H26 2.8867 no . .
C22 H27 3.3815 no . .
C23 H25 3.3040 no . .
C23 H26 2.6212 no . .
C23 H27 2.6902 no . .
C23 H28 2.5446 no . .
C23 H29 2.9938 no . .
C24 H22 2.6714 no . .
C24 H23 2.6490 no . .
C24 H24 3.3011 no . .
C24 H29 3.4726 no . .
C24 H32 2.7103 no . .
C24 H33 2.7285 no . .
C25 H23 2.7486 no . .
C25 H24 2.7522 no . .
C25 H26 3.5281 no . .
C25 H31 2.6939 no . .
C25 H32 2.6973 no . .
C25 H33 3.3199 no . .
C26 H25 2.4220 no . .
C26 H26 3.0895 no . .
C26 H28 3.3266 no . .
C26 H29 2.7069 no . .
C26 H30 2.6673 no . .
C27 H35 3.1214 no . .
C27 H36 3.0786 no . .
C27 H40 3.1699 no . .
C28 H36 3.0990 no . .
C30 H34 3.0996 no . .
C31 H38 3.1099 no . .
C31 H39 3.0602 no . .
C32 H39 3.0806 no . .
C34 H37 3.0795 no . .
C35 H41 3.1117 no . .
C35 H42 3.0930 no . .
C36 H42 3.1016 no . .
C38 H40 3.0951 no . .
H1 H4 3.5105 no . .
H1 H5 3.5600 no . .
H1 H7 2.2413 no . .
H1 H9 2.9126 no . .
H2 H4 2.9147 no . .
H2 H5 2.5211 no . .
H2 H6 3.5455 no . .
H2 H7 2.6953 no . .
H2 H9 2.4391 no . .
H3 H4 2.4514 no . .
H3 H5 2.9628 no . .
H3 H6 3.5154 no . .
H4 H10 3.5746 no . .
H5 H9 3.2196 no . .
H5 H10 3.0707 no . .
H5 H11 2.5788 no . .
H6 H10 2.1403 no . .
H6 H11 2.5174 no . .
H6 H12 3.4755 no . .
H7 H12 3.4900 no . .
H8 H10 3.4861 no . .
H8 H11 2.8415 no . .
H8 H12 2.4075 no . .
H9 H11 2.6297 no . .
H9 H12 3.0712 no . .
H13 H14 2.5487 no . .
H14 H15 2.4285 no . .
H16 H17 2.5550 no . .
H17 H18 2.3814 no . .
H19 H20 2.5212 no . .
H20 H21 2.4159 no . .
H22 H25 3.5627 no . .
H22 H26 2.8912 no . .
H22 H27 2.5328 no . .
H22 H28 3.4811 no . .
H23 H25 3.5053 no . .
H23 H26 2.4347 no . .
H23 H27 2.9788 no . .
H23 H28 2.4797 no . .
H23 H29 2.5831 no . .
H24 H26 3.5014 no . .
H24 H27 3.5559 no . .
H24 H28 2.1627 no . .
H24 H29 3.1055 no . .
H24 H30 3.5793 no . .
H25 H31 3.3615 no . .
H25 H32 2.3065 no . .
H25 H33 2.0852 no . .
H26 H29 3.1640 no . .
H26 H32 2.6868 no . .
H26 H33 3.2091 no . .
H27 H33 3.4792 no . .
H28 H31 3.5554 no . .
H28 H32 3.5783 no . .
H29 H31 3.0017 no . .
H29 H32 2.5501 no . .
H29 H33 3.5691 no . .
H30 H31 2.5039 no . .
H30 H32 2.9445 no . .
H30 H33 3.5397 no . .
H34 H35 2.5308 no . .
H35 H36 2.4216 no . .
H37 H38 2.5346 no . .
H38 H39 2.4226 no . .
H40 H41 2.5269 no . .
H41 H42 2.4104 no . .
Au1 H20 3.5597 no . 2_767
Au1 H21 3.4044 no . 2_767
Au1 H22 3.1270 no . 1_546
Au2 H4 3.5937 no . 2_667
Au2 H18 3.2615 no . 2_766
Au2 H25 3.2629 no . 2_676
Au2 H27 3.4355 no . 2_676
Au2 H36 3.3093 no . 2_766
P1 H20 3.5926 no . 2_767
O1 H13 2.3252 no . 2_757
O1 H14 3.2039 no . 2_757
O1 H41 2.3889 no . .
O1 H42 3.4417 no . .
O2 H1 2.6436 no . 2_667
O2 H3 3.5955 no . 2_667
O2 H21 2.7227 no . 2_767
O2 H22 2.7776 no . 1_546
O2 H23 3.3284 no . 1_546
O2 H26 3.5593 no . 1_546
O2 H27 3.2083 no . 1_546
O2 H39 3.0189 no . 1_556
O2 H42 2.5746 no . 2_667
O3 H17 3.1265 no . 2_757
O3 H20 2.5535 no . 2_767
O3 H24 3.0594 no . 1_546
O3 H28 3.4794 no . 1_546
O4 H34 3.5626 no . 2_766
O4 H37 3.3425 no . 2_766
O5 H2 3.2066 no . 1_655
O5 H7 3.3452 no . 1_655
O5 H9 2.9658 no . 1_655
O5 H19 3.5211 no . 2_767
O6 H6 2.8476 no . 1_564
O6 H10 2.6196 no . 1_564
O6 H18 2.3065 no . 2_766
O6 H25 2.7833 no . 2_676
O6 H33 2.7643 no . 2_676
O7 H5 3.1667 no . 2_667
O7 H15 2.3026 no . 2_767
O7 H28 3.2338 no . 2_776
O7 H30 3.1651 no . 2_776
O7 H36 2.2996 no . 2_766
O8 H28 3.4752 no . 1_545
O8 H29 2.8040 no . 1_545
O8 H30 3.4186 no . 1_545
O9 H23 3.3696 no . 1_545
O9 H26 3.0314 no . 1_545
O9 H29 3.0948 no . 1_545
O10 H4 2.7867 no . 2_667
O10 H26 3.3919 no . 2_676
O10 H27 3.5156 no . 2_676
O10 H35 2.8459 no . 2_766
O10 H38 3.3674 no . 2_666
O10 H39 2.6074 no . 2_666
N1 H13 3.4413 no . 2_757
N1 H41 3.2159 no . .
N1 H42 3.3440 no . .
N2 H1 3.0515 no . 2_667
N2 H3 3.4701 no . 2_667
N2 H22 2.8752 no . 1_546
N2 H27 3.5694 no . 1_546
N2 H42 3.5092 no . 2_667
N3 H18 2.7758 no . 2_766
N3 H25 3.3319 no . 2_676
N4 H5 3.5749 no . 2_667
N4 H15 3.3171 no . 2_767
N4 H36 3.2787 no . 2_766
C1 H1 3.4004 no . 2_667
C1 H3 3.2674 no . 2_667
C1 H22 2.9424 no . 1_546
C1 H42 3.5964 no . .
C4 H1 3.5565 no . 2_667
C4 H21 3.5277 no . 1_455
C4 H35 3.5887 no . 1_456
C4 H42 3.3601 no . 2_667
C5 H27 3.0204 no . 1_546
C5 H33 3.4796 no . 2_667
C5 H35 3.5318 no . 1_456
C5 H36 3.5749 no . 1_456
C6 H38 3.5390 no . 2_666
C7 H18 3.5725 no . 2_757
C7 H31 3.3869 no . 2_667
C7 H33 3.2212 no . 2_667
C8 H9 3.4747 no . 1_655
C8 H16 3.5998 no . 2_757
C8 H17 3.1937 no . 2_757
C8 H20 3.4772 no . 2_767
C9 H9 3.1225 no . 1_655
C9 H16 2.9341 no . 2_757
C9 H17 3.2913 no . 2_757
C10 H9 3.3017 no . 1_655
C10 H11 3.0876 no . 1_655
C10 H16 3.3944 no . 2_757
C10 H17 3.2753 no . 2_757
C10 H31 2.9234 no . 2_767
C10 H41 3.2273 no . 2_757
C11 H5 3.4040 no . 1_655
C11 H17 3.1866 no . 2_757
C11 H24 3.5954 no . 1_546
C11 H28 3.4294 no . 1_546
C11 H31 3.0366 no . 2_767
C12 H34 3.2862 no . 2_766
C13 H13 3.3980 no . 2_757
C13 H34 3.1182 no . 2_766
C13 H41 3.5069 no . .
C14 H24 3.3554 no . 2_766
C14 H34 3.3096 no . 2_766
C15 H10 3.4689 no . 2_757
C15 H34 3.5648 no . 2_766
C15 H37 3.4026 no . 2_766
C16 H19 3.5856 no . 2_767
C17 H35 3.5170 no . 2_766
C18 H23 3.0467 no . 2_776
C19 H2 3.3706 no . 1_655
C19 H23 3.2148 no . 2_776
C19 H39 3.5077 no . 2_766
C20 H17 3.5343 no . 2_766
C20 H18 3.1094 no . 2_766
C20 H25 3.5240 no . 2_676
C23 H17 3.5024 no . 2_766
C23 H18 3.5372 no . 2_766
C23 H20 3.0562 no . 2_776
C23 H21 3.5431 no . 2_776
C24 H6 3.4157 no . 1_564
C24 H37 3.4648 no . 2_676
C24 H39 3.1698 no . 1_565
C25 H40 3.3116 no . 1_565
C26 H6 3.4850 no . 2_667
C26 H10 3.4992 no . 2_667
C26 H11 3.0403 no . 2_667
C26 H14 3.2679 no . 2_767
C26 H15 3.4501 no . 2_767
C26 H37 3.3974 no . 2_676
C28 H19 3.5830 no . 2_766
C28 H40 3.4814 no . 2_766
C29 H4 3.5346 no . 1_654
C29 H19 2.9579 no . 2_766
C30 H19 3.3376 no . 2_766
C32 H25 3.2132 no . 2_676
C32 H26 3.4880 no . 2_676
C32 H32 3.0609 no . 2_676
C33 H7 3.5125 no . 2_666
C33 H21 3.5753 no . 2_766
C33 H32 3.1233 no . 2_676
C34 H21 3.0831 no . 2_766
C34 H23 3.4690 no . 1_545
C34 H26 2.8841 no . 1_545
C35 H34 3.5977 no . 2_766
C35 H35 3.0984 no . 2_766
C35 H39 3.4607 no . 2_666
C36 H29 3.3949 no . 1_545
C36 H34 3.0799 no . 2_766
C36 H35 3.3043 no . 2_766
C36 H38 3.4700 no . 2_666
C37 H14 3.2843 no . 2_757
C37 H16 3.4662 no . .
C37 H34 3.4360 no . 2_766
C37 H35 3.1708 no . 2_766
C37 H38 2.9655 no . 2_666
C38 H3 3.0417 no . 2_667
C38 H4 3.2640 no . 2_667
C38 H7 3.3893 no . .
C38 H35 2.8870 no . 2_766
C38 H38 2.8951 no . 2_666
C38 H39 2.9382 no . 2_666
H1 O2 2.6436 no . 2_667
H1 N2 3.0515 no . 2_667
H1 C1 3.4004 no . 2_667
H1 C4 3.5565 no . 2_667
H1 H1 3.1724 no . 2_667
H1 H3 3.2135 no . 2_667
H1 H21 3.0322 no . 1_455
H1 H42 3.0198 no . .
H2 O5 3.2066 no . 1_455
H2 C19 3.3706 no . 1_455
H2 H19 2.9815 no . 2_667
H2 H21 3.1632 no . 1_455
H2 H35 3.3957 no . 1_456
H3 O2 3.5955 no . 2_667
H3 N2 3.4701 no . 2_667
H3 C1 3.2674 no . 2_667
H3 C38 3.0417 no . 2_667
H3 H1 3.2135 no . 2_667
H3 H35 2.9863 no . 1_456
H3 H42 2.4567 no . 2_667
H4 Au2 3.5937 no . 2_667
H4 O10 2.7867 no . 2_667
H4 C29 3.5346 no . 1_456
H4 C38 3.2640 no . 2_667
H4 H27 2.7300 no . 1_546
H4 H35 2.8960 no . 1_456
H4 H36 3.3326 no . 1_456
H4 H42 3.1565 no . 2_667
H5 O7 3.1667 no . 2_667
H5 N4 3.5749 no . 2_667
H5 C11 3.4040 no . 1_455
H5 H15 3.1482 no . 1_455
H5 H31 3.2465 no . 2_667
H5 H33 3.3393 no . 2_667
H5 H35 3.3620 no . 1_456
H5 H36 2.9412 no . 1_456
H6 O6 2.8476 no . 1_546
H6 C24 3.4157 no . 1_546
H6 C26 3.4850 no . 2_667
H6 H22 3.4519 no . 1_546
H6 H27 2.4668 no . 1_546
H6 H31 3.3917 no . 2_667
H6 H33 2.7587 no . 2_667
H7 O5 3.3452 no . 1_455
H7 C33 3.5125 no . 2_666
H7 C38 3.3893 no . .
H7 H21 3.2650 no . 1_455
H7 H38 2.9143 no . 2_666
H7 H41 3.4959 no . .
H7 H42 2.7816 no . .
H8 H8 3.3089 no . 2_657
H8 H12 2.8442 no . 2_657
H8 H38 3.3159 no . 2_666
H9 O5 2.9658 no . 1_455
H9 C8 3.4747 no . 1_455
H9 C9 3.1225 no . 1_455
H9 C10 3.3017 no . 1_455
H9 H13 3.2858 no . 1_455
H9 H14 3.5946 no . 1_455
H10 O6 2.6196 no . 1_546
H10 C15 3.4689 no . 2_757
H10 C26 3.4992 no . 2_667
H10 H18 2.8073 no . 2_757
H10 H22 3.5914 no . 1_546
H10 H31 3.4306 no . 2_667
H10 H33 2.8197 no . 2_667
H10 H37 3.5423 no . 1_546
H11 C10 3.0876 no . 1_455
H11 C26 3.0403 no . 2_667
H11 H14 2.7273 no . 1_455
H11 H31 2.5623 no . 2_667
H11 H32 3.3784 no . 2_667
H11 H33 2.7537 no . 2_667
H12 H8 2.8442 no . 2_657
H12 H13 3.1324 no . 2_757
H12 H18 3.4999 no . 2_757
H13 O1 2.3252 no . 2_757
H13 N1 3.4413 no . 2_757
H13 C13 3.3980 no . 2_757
H13 H9 3.2858 no . 1_655
H13 H12 3.1324 no . 2_757
H13 H16 2.7265 no . 2_757
H13 H41 3.5582 no . 2_757
H14 O1 3.2039 no . 2_757
H14 C26 3.2679 no . 2_767
H14 C37 3.2843 no . 2_757
H14 H9 3.5946 no . 1_655
H14 H11 2.7273 no . 1_655
H14 H16 3.5458 no . 2_757
H14 H31 2.3892 no . 2_767
H14 H32 3.4011 no . 2_767
H14 H40 3.5339 no . 2_757
H14 H41 2.6095 no . 2_757
H15 O7 2.3026 no . 2_767
H15 N4 3.3171 no . 2_767
H15 C26 3.4501 no . 2_767
H15 H5 3.1482 no . 1_655
H15 H28 2.9416 no . 1_546
H15 H30 2.9288 no . 2_767
H15 H31 2.6002 no . 2_767
H15 H36 3.1166 no . 1_556
H16 C8 3.5998 no . 2_757
H16 C9 2.9341 no . 2_757
H16 C10 3.3944 no . 2_757
H16 C37 3.4662 no . .
H16 H13 2.7265 no . 2_757
H16 H14 3.5458 no . 2_757
H16 H34 3.3885 no . 2_766
H16 H41 2.7950 no . .
H17 O3 3.1265 no . 2_757
H17 C8 3.1937 no . 2_757
H17 C9 3.2913 no . 2_757
H17 C10 3.2753 no . 2_757
H17 C11 3.1866 no . 2_757
H17 C20 3.5343 no . 2_766
H17 C23 3.5024 no . 2_766
H17 H22 3.5772 no . 2_766
H17 H24 2.6807 no . 2_766
H18 Au2 3.2615 no . 2_766
H18 O6 2.3065 no . 2_766
H18 N3 2.7758 no . 2_766
H18 C7 3.5725 no . 2_757
H18 C20 3.1094 no . 2_766
H18 C23 3.5372 no . 2_766
H18 H10 2.8073 no . 2_757
H18 H12 3.4999 no . 2_757
H18 H22 3.1632 no . 2_766
H18 H24 3.2653 no . 2_766
H18 H37 3.0305 no . 2_766
H19 O5 3.5211 no . 2_767
H19 C16 3.5856 no . 2_767
H19 C28 3.5830 no . 2_766
H19 C29 2.9579 no . 2_766
H19 C30 3.3376 no . 2_766
H19 H2 2.9815 no . 2_667
H19 H35 2.8522 no . 2_766
H19 H36 3.5248 no . 2_766
H20 Au1 3.5597 no . 2_767
H20 P1 3.5926 no . 2_767
H20 O3 2.5535 no . 2_767
H20 C8 3.4772 no . 2_767
H20 C23 3.0562 no . 2_776
H20 H22 3.4022 no . 2_776
H20 H23 2.4337 no . 2_776
H20 H24 2.9233 no . 2_776
H20 H28 3.2619 no . 2_776
H21 Au1 3.4044 no . 2_767
H21 O2 2.7227 no . 2_767
H21 C4 3.5277 no . 1_655
H21 C23 3.5431 no . 2_776
H21 C33 3.5753 no . 2_766
H21 C34 3.0831 no . 2_766
H21 H1 3.0322 no . 1_655
H21 H2 3.1632 no . 1_655
H21 H7 3.2650 no . 1_655
H21 H22 3.4104 no . 2_776
H21 H23 2.8387 no . 2_776
H21 H39 2.8927 no . 2_766
H22 Au1 3.1270 no . 1_564
H22 O2 2.7776 no . 1_564
H22 N2 2.8752 no . 1_564
H22 C1 2.9424 no . 1_564
H22 H6 3.4519 no . 1_564
H22 H10 3.5914 no . 1_564
H22 H17 3.5772 no . 2_766
H22 H18 3.1632 no . 2_766
H22 H20 3.4022 no . 2_776
H22 H21 3.4104 no . 2_776
H23 O2 3.3284 no . 1_564
H23 O9 3.3696 no . 1_565
H23 C18 3.0467 no . 2_776
H23 C19 3.2148 no . 2_776
H23 C34 3.4690 no . 1_565
H23 H20 2.4337 no . 2_776
H23 H21 2.8387 no . 2_776
H23 H39 3.0691 no . 1_565
H24 O3 3.0594 no . 1_564
H24 C11 3.5954 no . 1_564
H24 C14 3.3554 no . 2_766
H24 H17 2.6807 no . 2_766
H24 H18 3.2653 no . 2_766
H24 H20 2.9233 no . 2_776
H25 Au2 3.2629 no . 2_676
H25 O6 2.7833 no . 2_676
H25 N3 3.3319 no . 2_676
H25 C20 3.5240 no . 2_676
H25 C32 3.2132 no . 2_676
H25 H37 2.7055 no . 2_676
H26 O2 3.5593 no . 1_564
H26 O9 3.0314 no . 1_565
H26 O10 3.3919 no . 2_676
H26 C32 3.4880 no . 2_676
H26 C34 2.8841 no . 1_565
H26 H37 3.3900 no . 2_676
H26 H39 2.2915 no . 1_565
H27 Au2 3.4355 no . 2_676
H27 O2 3.2083 no . 1_564
H27 O10 3.5156 no . 2_676
H27 N2 3.5694 no . 1_564
H27 C5 3.0204 no . 1_564
H27 H4 2.7300 no . 1_564
H27 H6 2.4668 no . 1_564
H27 H39 3.3186 no . 1_565
H28 O3 3.4794 no . 1_564
H28 O7 3.2338 no . 2_776
H28 O8 3.4752 no . 1_565
H28 C11 3.4294 no . 1_564
H28 H15 2.9416 no . 1_564
H28 H20 3.2619 no . 2_776
H28 H36 3.4019 no . 1_565
H29 O8 2.8040 no . 1_565
H29 O9 3.0948 no . 1_565
H29 C36 3.3949 no . 1_565
H29 H40 2.8080 no . 1_565
H30 O7 3.1651 no . 2_776
H30 O8 3.4186 no . 1_565
H30 H15 2.9288 no . 2_767
H30 H40 2.9282 no . 1_565
H31 C7 3.3869 no . 2_667
H31 C10 2.9234 no . 2_767
H31 C11 3.0366 no . 2_767
H31 H5 3.2465 no . 2_667
H31 H6 3.3917 no . 2_667
H31 H10 3.4306 no . 2_667
H31 H11 2.5623 no . 2_667
H31 H14 2.3892 no . 2_767
H31 H15 2.6002 no . 2_767
H32 C32 3.0609 no . 2_676
H32 C33 3.1233 no . 2_676
H32 H11 3.3784 no . 2_667
H32 H14 3.4011 no . 2_767
H32 H37 2.7933 no . 2_676
H32 H38 2.9182 no . 2_676
H33 O6 2.7643 no . 2_676
H33 C5 3.4796 no . 2_667
H33 C7 3.2212 no . 2_667
H33 H5 3.3393 no . 2_667
H33 H6 2.7587 no . 2_667
H33 H10 2.8197 no . 2_667
H33 H11 2.7537 no . 2_667
H33 H37 3.1249 no . 2_676
H34 O4 3.5626 no . 2_766
H34 C12 3.2862 no . 2_766
H34 C13 3.1182 no . 2_766
H34 C14 3.3096 no . 2_766
H34 C15 3.5648 no . 2_766
H34 C35 3.5977 no . 2_766
H34 C36 3.0799 no . 2_766
H34 C37 3.4360 no . 2_766
H34 H16 3.3885 no . 2_766
H34 H40 3.0116 no . 2_766
H35 O10 2.8459 no . 2_766
H35 C4 3.5887 no . 1_654
H35 C5 3.5318 no . 1_654
H35 C17 3.5170 no . 2_766
H35 C35 3.0984 no . 2_766
H35 C36 3.3043 no . 2_766
H35 C37 3.1708 no . 2_766
H35 C38 2.8870 no . 2_766
H35 H2 3.3957 no . 1_654
H35 H3 2.9863 no . 1_654
H35 H4 2.8960 no . 1_654
H35 H5 3.3620 no . 1_654
H35 H19 2.8522 no . 2_766
H35 H42 3.2365 no . 2_766
H36 Au2 3.3093 no . 2_766
H36 O7 2.2996 no . 2_766
H36 N4 3.2787 no . 2_766
H36 C5 3.5749 no . 1_654
H36 H4 3.3326 no . 1_654
H36 H5 2.9412 no . 1_654
H36 H15 3.1166 no . 1_554
H36 H19 3.5248 no . 2_766
H36 H28 3.4019 no . 1_545
H37 O4 3.3425 no . 2_766
H37 C15 3.4026 no . 2_766
H37 C24 3.4648 no . 2_676
H37 C26 3.3974 no . 2_676
H37 H10 3.5423 no . 1_564
H37 H18 3.0305 no . 2_766
H37 H25 2.7055 no . 2_676
H37 H26 3.3900 no . 2_676
H37 H32 2.7933 no . 2_676
H37 H33 3.1249 no . 2_676
H38 O10 3.3674 no . 2_666
H38 C6 3.5390 no . 2_666
H38 C36 3.4700 no . 2_666
H38 C37 2.9655 no . 2_666
H38 C38 2.8951 no . 2_666
H38 H7 2.9143 no . 2_666
H38 H8 3.3159 no . 2_666
H38 H32 2.9182 no . 2_676
H38 H41 3.1881 no . 2_666
H38 H42 3.0718 no . 2_666
H39 O2 3.0189 no . 1_554
H39 O10 2.6074 no . 2_666
H39 C19 3.5077 no . 2_766
H39 C24 3.1698 no . 1_545
H39 C35 3.4607 no . 2_666
H39 C38 2.9382 no . 2_666
H39 H21 2.8927 no . 2_766
H39 H23 3.0691 no . 1_545
H39 H26 2.2915 no . 1_545
H39 H27 3.3186 no . 1_545
H39 H42 3.0139 no . 2_666
H40 C25 3.3116 no . 1_545
H40 C28 3.4814 no . 2_766
H40 H14 3.5339 no . 2_757
H40 H29 2.8080 no . 1_545
H40 H30 2.9282 no . 1_545
H40 H34 3.0116 no . 2_766
H41 O1 2.3889 no . .
H41 N1 3.2159 no . .
H41 C10 3.2273 no . 2_757
H41 C13 3.5069 no . .
H41 H7 3.4959 no . .
H41 H13 3.5582 no . 2_757
H41 H14 2.6095 no . 2_757
H41 H16 2.7950 no . .
H41 H38 3.1881 no . 2_666
H42 O1 3.4417 no . .
H42 O2 2.5746 no . 2_667
H42 N1 3.3440 no . .
H42 N2 3.5092 no . 2_667
H42 C1 3.5964 no . .
H42 C4 3.3601 no . 2_667
H42 H1 3.0198 no . .
H42 H3 2.4567 no . 2_667
H42 H4 3.1565 no . 2_667
H42 H7 2.7816 no . .
H42 H35 3.2365 no . 2_766
H42 H38 3.0718 no . 2_666
H42 H39 3.0139 no . 2_666

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_NN-Au-PCy3
_database_code_depnum_ccdc_archive 'CCDC 1507162'
_audit_update_record             
;
2016-09-28 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C25 H45 Au N2 O2 P'
_chemical_formula_moiety         'C25 H45 Au N2 O2 P'
_chemical_formula_weight         633.58
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.663(5)
_cell_length_b                   19.532(7)
_cell_length_c                   12.042(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.950(4)
_cell_angle_gamma                90.0000
_cell_volume                     2673.5(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6816
_cell_measurement_theta_min      4.05
_cell_measurement_theta_max      27.37
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276.00
_exptl_absorpt_coefficient_mu    5.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.894

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            23992
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_theta_max         27.425
_diffrn_reflns_theta_min         4.051
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6060
_reflns_number_gt                5126
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0556
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6060
_refine_ls_number_parameters     280
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0246P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.75914(2) 0.07050(2) 0.95091(2) 0.02371(5) Uani 1 1 d . . . . .
P1 P 0.74065(7) -0.02920(4) 0.84733(7) 0.02062(17) Uani 1 1 d . . . . .
O1 O 0.9597(2) 0.18345(15) 1.1005(3) 0.0524(8) Uani 1 1 d . . . . .
O2 O 0.5545(2) 0.17467(15) 0.9994(3) 0.0545(8) Uani 1 1 d . . . . .
N1 N 0.8508(2) 0.19868(14) 1.0892(2) 0.0311(7) Uani 1 1 d . . . . .
N2 N 0.6604(2) 0.19461(14) 1.0424(3) 0.0326(7) Uani 1 1 d . . . . .
C1 C 0.7588(3) 0.16145(18) 1.0338(3) 0.0260(7) Uani 1 1 d . . . . .
C2 C 0.8168(3) 0.26069(18) 1.1493(3) 0.0354(8) Uani 1 1 d . . . . .
C3 C 0.6813(3) 0.26286(18) 1.1010(3) 0.0328(8) Uani 1 1 d . . . . .
C4 C 0.8865(4) 0.3218(2) 1.1225(5) 0.0654(14) Uani 1 1 d . . . . .
H1 H 0.8653 0.3625 1.1610 0.078 Uiso 1 1 calc R U . . .
H2 H 0.9708 0.3127 1.1491 0.078 Uiso 1 1 calc R U . . .
H3 H 0.8683 0.3296 1.0400 0.078 Uiso 1 1 calc R U . . .
C5 C 0.8542(4) 0.2454(3) 1.2776(3) 0.0597(13) Uani 1 1 d . . . . .
H4 H 0.8339 0.2844 1.3207 0.072 Uiso 1 1 calc R U . . .
H5 H 0.8132 0.2044 1.2952 0.072 Uiso 1 1 calc R U . . .
H6 H 0.9394 0.2377 1.2987 0.072 Uiso 1 1 calc R U . . .
C6 C 0.6402(4) 0.3166(2) 1.0083(4) 0.0572(12) Uani 1 1 d . . . . .
H7 H 0.6519 0.3625 1.0421 0.069 Uiso 1 1 calc R U . . .
H8 H 0.6858 0.3121 0.9496 0.069 Uiso 1 1 calc R U . . .
H9 H 0.5565 0.3098 0.9740 0.069 Uiso 1 1 calc R U . . .
C7 C 0.6073(4) 0.2670(2) 1.1889(4) 0.0551(12) Uani 1 1 d . . . . .
H10 H 0.6201 0.3113 1.2278 0.066 Uiso 1 1 calc R U . . .
H11 H 0.5240 0.2622 1.1512 0.066 Uiso 1 1 calc R U . . .
H12 H 0.6298 0.2301 1.2446 0.066 Uiso 1 1 calc R U . . .
C8 C 0.5870(2) -0.03474(17) 0.7657(3) 0.0232(7) Uani 1 1 d . . . . .
H13 H 0.5768 -0.0782 0.7205 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5594(3) 0.02582(19) 0.6836(3) 0.0313(8) Uani 1 1 d . . . . .
H14 H 0.6114 0.0239 0.6290 0.038 Uiso 1 1 calc R U . . .
H15 H 0.5761 0.0690 0.7272 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4309(3) 0.0256(2) 0.6178(3) 0.0430(10) Uani 1 1 d . . . . .
H16 H 0.4155 0.0667 0.5685 0.052 Uiso 1 1 calc R U . . .
H17 H 0.4159 -0.0154 0.5684 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3484(3) 0.0253(3) 0.6994(3) 0.0532(13) Uani 1 1 d . . . . .
H18 H 0.3583 0.0684 0.7440 0.064 Uiso 1 1 calc R U . . .
H19 H 0.2659 0.0230 0.6555 0.064 Uiso 1 1 calc R U . . .
C12 C 0.3738(3) -0.0351(2) 0.7797(3) 0.0427(10) Uani 1 1 d . . . . .
H20 H 0.3571 -0.0781 0.7354 0.051 Uiso 1 1 calc R U . . .
H21 H 0.3212 -0.0333 0.8337 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5019(3) -0.03537(19) 0.8464(3) 0.0288(8) Uani 1 1 d . . . . .
H22 H 0.5165 -0.0767 0.8952 0.035 Uiso 1 1 calc R U . . .
H23 H 0.5165 0.0053 0.8966 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7785(3) -0.10890(18) 0.9295(3) 0.0266(7) Uani 1 1 d . . . . .
H24 H 0.8640 -0.1173 0.9338 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7132(3) -0.17360(17) 0.8767(3) 0.0359(9) Uani 1 1 d . . . . .
H25 H 0.6280 -0.1689 0.8733 0.043 Uiso 1 1 calc R U . . .
H26 H 0.7240 -0.1799 0.7981 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7620(3) -0.2349(2) 0.9492(4) 0.0472(11) Uani 1 1 d . . . . .
H27 H 0.8457 -0.2411 0.9469 0.057 Uiso 1 1 calc R U . . .
H28 H 0.7188 -0.2765 0.9162 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7528(4) -0.2280(2) 1.0723(4) 0.0610(14) Uani 1 1 d . . . . .
H29 H 0.7901 -0.2681 1.1164 0.073 Uiso 1 1 calc R U . . .
H30 H 0.6689 -0.2269 1.0762 0.073 Uiso 1 1 calc R U . . .
C18 C 0.8134(4) -0.1625(2) 1.1246(4) 0.0568(12) Uani 1 1 d . . . . .
H31 H 0.8991 -0.1663 1.1303 0.068 Uiso 1 1 calc R U . . .
H32 H 0.8004 -0.1567 1.2026 0.068 Uiso 1 1 calc R U . . .
C19 C 0.7654(3) -0.1003(2) 1.0524(3) 0.0380(9) Uani 1 1 d . . . . .
H33 H 0.8084 -0.0588 1.0859 0.046 Uiso 1 1 calc R U . . .
H34 H 0.6812 -0.0940 1.0528 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8331(3) -0.02646(17) 0.7420(3) 0.0239(7) Uani 1 1 d . . . . .
H35 H 0.8019 0.0115 0.6879 0.029 Uiso 1 1 calc R U . . .
C21 C 0.9610(3) -0.0074(2) 0.7990(3) 0.0328(8) Uani 1 1 d . . . . .
H36 H 0.9620 0.0362 0.8411 0.039 Uiso 1 1 calc R U . . .
H37 H 0.9955 -0.0434 0.8543 0.039 Uiso 1 1 calc R U . . .
C22 C 1.0341(3) 0.0001(2) 0.7095(3) 0.0367(9) Uani 1 1 d . . . . .
H38 H 1.0041 0.0392 0.6592 0.044 Uiso 1 1 calc R U . . .
H39 H 1.1167 0.0100 0.7479 0.044 Uiso 1 1 calc R U . . .
C23 C 1.0303(3) -0.06390(19) 0.6381(3) 0.0391(9) Uani 1 1 d . . . . .
H40 H 1.0673 -0.1022 0.6871 0.047 Uiso 1 1 calc R U . . .
H41 H 1.0758 -0.0563 0.5790 0.047 Uiso 1 1 calc R U . . .
C24 C 0.9049(3) -0.0827(2) 0.5816(3) 0.0396(9) Uani 1 1 d . . . . .
H42 H 0.9045 -0.1258 0.5383 0.047 Uiso 1 1 calc R U . . .
H43 H 0.8704 -0.0462 0.5271 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8300(3) -0.09169(18) 0.6698(3) 0.0311(8) Uani 1 1 d . . . . .
H44 H 0.8601 -0.1309 0.7200 0.037 Uiso 1 1 calc R U . . .
H45 H 0.7478 -0.1019 0.6304 0.037 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# 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 C1 2.038(3) . ?
Au1 P1 2.2965(11) . ?
P1 C20 1.841(3) . ?
P1 C8 1.844(3) . ?
P1 C14 1.844(3) . ?
O1 N1 1.281(3) . ?
O2 N2 1.288(4) . ?
N1 C1 1.344(4) . ?
N1 C2 1.508(4) . ?
N2 C1 1.342(4) . ?
N2 C3 1.502(4) . ?
C2 C4 1.518(5) . ?
C2 C5 1.537(5) . ?
C2 C3 1.558(5) . ?
C3 C7 1.511(5) . ?
C3 C6 1.529(5) . ?
C4 H1 0.9800 . ?
C4 H2 0.9800 . ?
C4 H3 0.9800 . ?
C5 H4 0.9800 . ?
C5 H5 0.9800 . ?
C5 H6 0.9800 . ?
C6 H7 0.9800 . ?
C6 H8 0.9800 . ?
C6 H9 0.9800 . ?
C7 H10 0.9800 . ?
C7 H11 0.9800 . ?
C7 H12 0.9800 . ?
C8 C9 1.529(4) . ?
C8 C13 1.537(4) . ?
C8 H13 1.0000 . ?
C9 C10 1.531(4) . ?
C9 H14 0.9900 . ?
C9 H15 0.9900 . ?
C10 C11 1.522(5) . ?
C10 H16 0.9900 . ?
C10 H17 0.9900 . ?
C11 C12 1.512(5) . ?
C11 H18 0.9900 . ?
C11 H19 0.9900 . ?
C12 C13 1.529(4) . ?
C12 H20 0.9900 . ?
C12 H21 0.9900 . ?
C13 H22 0.9900 . ?
C13 H23 0.9900 . ?
C14 C19 1.531(5) . ?
C14 C15 1.538(5) . ?
C14 H24 1.0000 . ?
C15 C16 1.516(5) . ?
C15 H25 0.9900 . ?
C15 H26 0.9900 . ?
C16 C17 1.516(6) . ?
C16 H27 0.9900 . ?
C16 H28 0.9900 . ?
C17 C18 1.526(7) . ?
C17 H29 0.9900 . ?
C17 H30 0.9900 . ?
C18 C19 1.527(5) . ?
C18 H31 0.9900 . ?
C18 H32 0.9900 . ?
C19 H33 0.9900 . ?
C19 H34 0.9900 . ?
C20 C25 1.538(5) . ?
C20 C21 1.541(4) . ?
C20 H35 1.0000 . ?
C21 C22 1.524(5) . ?
C21 H36 0.9900 . ?
C21 H37 0.9900 . ?
C22 C23 1.512(5) . ?
C22 H38 0.9900 . ?
C22 H39 0.9900 . ?
C23 C24 1.514(5) . ?
C23 H40 0.9900 . ?
C23 H41 0.9900 . ?
C24 C25 1.528(5) . ?
C24 H42 0.9900 . ?
C24 H43 0.9900 . ?
C25 H44 0.9900 . ?
C25 H45 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 174.17(9) . . ?
C20 P1 C8 106.48(14) . . ?
C20 P1 C14 106.71(15) . . ?
C8 P1 C14 108.88(15) . . ?
C20 P1 Au1 110.58(11) . . ?
C8 P1 Au1 107.53(11) . . ?
C14 P1 Au1 116.25(12) . . ?
O1 N1 C1 126.1(3) . . ?
O1 N1 C2 119.8(3) . . ?
C1 N1 C2 114.0(3) . . ?
O2 N2 C1 125.6(3) . . ?
O2 N2 C3 119.8(3) . . ?
C1 N2 C3 114.4(3) . . ?
N2 C1 N1 107.6(3) . . ?
N2 C1 Au1 123.7(2) . . ?
N1 C1 Au1 128.7(2) . . ?
N1 C2 C4 108.6(3) . . ?
N1 C2 C5 106.3(3) . . ?
C4 C2 C5 108.7(4) . . ?
N1 C2 C3 101.3(3) . . ?
C4 C2 C3 116.4(3) . . ?
C5 C2 C3 114.6(3) . . ?
N2 C3 C7 108.6(3) . . ?
N2 C3 C6 106.0(3) . . ?
C7 C3 C6 109.9(3) . . ?
N2 C3 C2 101.3(3) . . ?
C7 C3 C2 115.5(3) . . ?
C6 C3 C2 114.7(3) . . ?
C2 C4 H1 109.5 . . ?
C2 C4 H2 109.5 . . ?
H1 C4 H2 109.5 . . ?
C2 C4 H3 109.5 . . ?
H1 C4 H3 109.5 . . ?
H2 C4 H3 109.5 . . ?
C2 C5 H4 109.5 . . ?
C2 C5 H5 109.5 . . ?
H4 C5 H5 109.5 . . ?
C2 C5 H6 109.5 . . ?
H4 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C3 C6 H7 109.5 . . ?
C3 C6 H8 109.5 . . ?
H7 C6 H8 109.5 . . ?
C3 C6 H9 109.5 . . ?
H7 C6 H9 109.5 . . ?
H8 C6 H9 109.5 . . ?
C3 C7 H10 109.5 . . ?
C3 C7 H11 109.5 . . ?
H10 C7 H11 109.5 . . ?
C3 C7 H12 109.5 . . ?
H10 C7 H12 109.5 . . ?
H11 C7 H12 109.5 . . ?
C9 C8 C13 110.0(3) . . ?
C9 C8 P1 109.7(2) . . ?
C13 C8 P1 110.6(2) . . ?
C9 C8 H13 108.8 . . ?
C13 C8 H13 108.8 . . ?
P1 C8 H13 108.8 . . ?
C8 C9 C10 111.9(3) . . ?
C8 C9 H14 109.2 . . ?
C10 C9 H14 109.2 . . ?
C8 C9 H15 109.2 . . ?
C10 C9 H15 109.2 . . ?
H14 C9 H15 107.9 . . ?
C11 C10 C9 110.7(3) . . ?
C11 C10 H16 109.5 . . ?
C9 C10 H16 109.5 . . ?
C11 C10 H17 109.5 . . ?
C9 C10 H17 109.5 . . ?
H16 C10 H17 108.1 . . ?
C12 C11 C10 110.7(3) . . ?
C12 C11 H18 109.5 . . ?
C10 C11 H18 109.5 . . ?
C12 C11 H19 109.5 . . ?
C10 C11 H19 109.5 . . ?
H18 C11 H19 108.1 . . ?
C11 C12 C13 111.5(3) . . ?
C11 C12 H20 109.3 . . ?
C13 C12 H20 109.3 . . ?
C11 C12 H21 109.3 . . ?
C13 C12 H21 109.3 . . ?
H20 C12 H21 108.0 . . ?
C12 C13 C8 111.2(3) . . ?
C12 C13 H22 109.4 . . ?
C8 C13 H22 109.4 . . ?
C12 C13 H23 109.4 . . ?
C8 C13 H23 109.4 . . ?
H22 C13 H23 108.0 . . ?
C19 C14 C15 110.0(3) . . ?
C19 C14 P1 111.2(2) . . ?
C15 C14 P1 115.8(2) . . ?
C19 C14 H24 106.4 . . ?
C15 C14 H24 106.4 . . ?
P1 C14 H24 106.4 . . ?
C16 C15 C14 108.9(3) . . ?
C16 C15 H25 109.9 . . ?
C14 C15 H25 109.9 . . ?
C16 C15 H26 109.9 . . ?
C14 C15 H26 109.9 . . ?
H25 C15 H26 108.3 . . ?
C15 C16 C17 113.1(4) . . ?
C15 C16 H27 109.0 . . ?
C17 C16 H27 109.0 . . ?
C15 C16 H28 109.0 . . ?
C17 C16 H28 109.0 . . ?
H27 C16 H28 107.8 . . ?
C16 C17 C18 110.6(4) . . ?
C16 C17 H29 109.5 . . ?
C18 C17 H29 109.5 . . ?
C16 C17 H30 109.5 . . ?
C18 C17 H30 109.5 . . ?
H29 C17 H30 108.1 . . ?
C17 C18 C19 110.8(3) . . ?
C17 C18 H31 109.5 . . ?
C19 C18 H31 109.5 . . ?
C17 C18 H32 109.5 . . ?
C19 C18 H32 109.5 . . ?
H31 C18 H32 108.1 . . ?
C18 C19 C14 111.1(3) . . ?
C18 C19 H33 109.4 . . ?
C14 C19 H33 109.4 . . ?
C18 C19 H34 109.4 . . ?
C14 C19 H34 109.4 . . ?
H33 C19 H34 108.0 . . ?
C25 C20 C21 110.5(3) . . ?
C25 C20 P1 115.0(2) . . ?
C21 C20 P1 110.9(2) . . ?
C25 C20 H35 106.6 . . ?
C21 C20 H35 106.6 . . ?
P1 C20 H35 106.6 . . ?
C22 C21 C20 110.3(3) . . ?
C22 C21 H36 109.6 . . ?
C20 C21 H36 109.6 . . ?
C22 C21 H37 109.6 . . ?
C20 C21 H37 109.6 . . ?
H36 C21 H37 108.1 . . ?
C23 C22 C21 111.9(3) . . ?
C23 C22 H38 109.2 . . ?
C21 C22 H38 109.2 . . ?
C23 C22 H39 109.2 . . ?
C21 C22 H39 109.2 . . ?
H38 C22 H39 107.9 . . ?
C22 C23 C24 111.0(3) . . ?
C22 C23 H40 109.4 . . ?
C24 C23 H40 109.4 . . ?
C22 C23 H41 109.4 . . ?
C24 C23 H41 109.4 . . ?
H40 C23 H41 108.0 . . ?
C23 C24 C25 111.1(3) . . ?
C23 C24 H42 109.4 . . ?
C25 C24 H42 109.4 . . ?
C23 C24 H43 109.4 . . ?
C25 C24 H43 109.4 . . ?
H42 C24 H43 108.0 . . ?
C24 C25 C20 110.6(3) . . ?
C24 C25 H44 109.5 . . ?
C20 C25 H44 109.5 . . ?
C24 C25 H45 109.5 . . ?
C20 C25 H45 109.5 . . ?
H44 C25 H45 108.1 . . ?

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
O2 N2 C1 N1 179.7(3) . . . . ?
C3 N2 C1 N1 4.2(4) . . . . ?
O2 N2 C1 Au1 -0.8(5) . . . . ?
C3 N2 C1 Au1 -176.3(2) . . . . ?
O1 N1 C1 N2 179.6(3) . . . . ?
C2 N1 C1 N2 4.4(4) . . . . ?
O1 N1 C1 Au1 0.2(5) . . . . ?
C2 N1 C1 Au1 -175.0(2) . . . . ?
O1 N1 C2 C4 51.0(5) . . . . ?
C1 N1 C2 C4 -133.5(4) . . . . ?
O1 N1 C2 C5 -65.8(4) . . . . ?
C1 N1 C2 C5 109.7(4) . . . . ?
O1 N1 C2 C3 174.1(3) . . . . ?
C1 N1 C2 C3 -10.4(4) . . . . ?
O2 N2 C3 C7 51.9(4) . . . . ?
C1 N2 C3 C7 -132.3(3) . . . . ?
O2 N2 C3 C6 -66.1(4) . . . . ?
C1 N2 C3 C6 109.7(4) . . . . ?
O2 N2 C3 C2 173.9(3) . . . . ?
C1 N2 C3 C2 -10.3(4) . . . . ?
N1 C2 C3 N2 11.1(3) . . . . ?
C4 C2 C3 N2 128.7(4) . . . . ?
C5 C2 C3 N2 -102.8(4) . . . . ?
N1 C2 C3 C7 128.2(3) . . . . ?
C4 C2 C3 C7 -114.3(4) . . . . ?
C5 C2 C3 C7 14.2(5) . . . . ?
N1 C2 C3 C6 -102.5(3) . . . . ?
C4 C2 C3 C6 15.0(5) . . . . ?
C5 C2 C3 C6 143.5(4) . . . . ?
C20 P1 C8 C9 -56.9(3) . . . . ?
C14 P1 C8 C9 -171.6(2) . . . . ?
Au1 P1 C8 C9 61.6(2) . . . . ?
C20 P1 C8 C13 -178.5(2) . . . . ?
C14 P1 C8 C13 66.8(3) . . . . ?
Au1 P1 C8 C13 -59.9(2) . . . . ?
C13 C8 C9 C10 -55.3(4) . . . . ?
P1 C8 C9 C10 -177.2(2) . . . . ?
C8 C9 C10 C11 56.5(5) . . . . ?
C9 C10 C11 C12 -56.5(5) . . . . ?
C10 C11 C12 C13 56.9(5) . . . . ?
C11 C12 C13 C8 -56.4(4) . . . . ?
C9 C8 C13 C12 54.8(4) . . . . ?
P1 C8 C13 C12 176.2(3) . . . . ?
C20 P1 C14 C19 148.3(2) . . . . ?
C8 P1 C14 C19 -97.1(3) . . . . ?
Au1 P1 C14 C19 24.5(3) . . . . ?
C20 P1 C14 C15 -85.1(3) . . . . ?
C8 P1 C14 C15 29.5(3) . . . . ?
Au1 P1 C14 C15 151.1(2) . . . . ?
C19 C14 C15 C16 -57.7(4) . . . . ?
P1 C14 C15 C16 175.1(2) . . . . ?
C14 C15 C16 C17 57.4(4) . . . . ?
C15 C16 C17 C18 -55.9(5) . . . . ?
C16 C17 C18 C19 54.1(5) . . . . ?
C17 C18 C19 C14 -56.5(5) . . . . ?
C15 C14 C19 C18 58.5(4) . . . . ?
P1 C14 C19 C18 -171.8(3) . . . . ?
C8 P1 C20 C25 -65.0(3) . . . . ?
C14 P1 C20 C25 51.2(3) . . . . ?
Au1 P1 C20 C25 178.4(2) . . . . ?
C8 P1 C20 C21 168.7(2) . . . . ?
C14 P1 C20 C21 -75.2(3) . . . . ?
Au1 P1 C20 C21 52.1(3) . . . . ?
C25 C20 C21 C22 55.6(4) . . . . ?
P1 C20 C21 C22 -175.6(2) . . . . ?
C20 C21 C22 C23 -56.1(4) . . . . ?
C21 C22 C23 C24 56.6(4) . . . . ?
C22 C23 C24 C25 -56.5(4) . . . . ?
C23 C24 C25 C20 56.6(4) . . . . ?
C21 C20 C25 C24 -56.2(4) . . . . ?
P1 C20 C25 C24 177.3(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_NN-Au-2-Di-tert-butylphosphino-biphenyl
_database_code_depnum_ccdc_archive 'CCDC 1505633'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C27 H39 Au N2 O2 P'
_chemical_formula_moiety         'C27 H39 Au N2 O2 P'
_chemical_formula_weight         651.56
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   17.390(17)
_cell_length_b                   9.520(9)
_cell_length_c                   17.974(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.280(13)
_cell_angle_gamma                90.0000
_cell_volume                     2712(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7422
_cell_measurement_theta_min      4.03
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purpule
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300.00
_exptl_absorpt_coefficient_mu    5.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_T_max  0.575

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            26765
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             6204
_reflns_number_gt                5364
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0409
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6204
_refine_ls_number_parameters     337
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.440
_refine_diff_density_min         -1.390
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.837240(10) 0.641540(10) 0.062900(10) 0.02867(5) Uani 1.0 4 d . . .
P1 P 0.80393(5) 0.76166(9) -0.05689(5) 0.0278(2) Uani 1.0 4 d . . .
O1 O 0.8504(3) 0.7107(4) 0.2527(2) 0.0720(12) Uani 1.0 4 d . . .
O2 O 0.9159(3) 0.3302(4) 0.13275(19) 0.0542(10) Uani 1.0 4 d . . .
N1 N 0.8728(3) 0.5880(4) 0.24094(19) 0.0440(10) Uani 1.0 4 d . . .
N2 N 0.90467(19) 0.4106(4) 0.18558(17) 0.0347(8) Uani 1.0 4 d . . .
C1 C 0.8749(2) 0.5416(4) 0.1715(2) 0.0317(9) Uani 1.0 4 d . . .
C2 C 0.8980(3) 0.4810(5) 0.3075(3) 0.0472(12) Uani 1.0 4 d . . .
C3 C 0.9260(4) 0.3582(5) 0.2696(3) 0.0525(14) Uani 1.0 4 d . . .
C4 C 0.9631(6) 0.5468(8) 0.3820(4) 0.142(3) Uani 1.0 4 d . . .
C5 C 0.8204(6) 0.4500(7) 0.3214(6) 0.138(4) Uani 1.0 4 d . . .
C6 C 1.0187(6) 0.3298(12) 0.3082(4) 0.186(5) Uani 1.0 4 d . . .
C7 C 0.8752(8) 0.2247(7) 0.2603(6) 0.163(5) Uani 1.0 4 d . . .
C8 C 0.7041(3) 0.7138(4) -0.1409(2) 0.0336(9) Uani 1.0 4 d . . .
C9 C 0.6844(3) 0.7707(4) -0.2190(3) 0.0471(11) Uani 1.0 4 d . . .
C10 C 0.6058(3) 0.7568(5) -0.2821(3) 0.0572(13) Uani 1.0 4 d . . .
C11 C 0.5427(3) 0.6885(5) -0.2701(3) 0.0573(13) Uani 1.0 4 d . . .
C12 C 0.5613(3) 0.6266(5) -0.1953(3) 0.0518(13) Uani 1.0 4 d . . .
C13 C 0.6409(3) 0.6351(4) -0.1298(3) 0.0358(10) Uani 1.0 4 d . . .
C14 C 0.6517(2) 0.5550(4) -0.0551(2) 0.0351(10) Uani 1.0 4 d . . .
C15 C 0.6050(3) 0.5883(6) -0.0117(3) 0.0548(14) Uani 1.0 4 d . . .
C16 C 0.6106(4) 0.5049(7) 0.0544(4) 0.0699(18) Uani 1.0 4 d . . .
C17 C 0.6603(4) 0.3888(6) 0.0753(3) 0.0642(16) Uani 1.0 4 d . . .
C18 C 0.7069(4) 0.3549(4) 0.0330(3) 0.0550(14) Uani 1.0 4 d . . .
C19 C 0.7027(3) 0.4360(4) -0.0328(3) 0.0444(11) Uani 1.0 4 d . . .
C20 C 0.7876(3) 0.9505(4) -0.0371(2) 0.0334(9) Uani 1.0 4 d . . .
C21 C 0.8704(3) 1.0061(5) 0.0298(3) 0.0499(12) Uani 1.0 4 d . . .
C22 C 0.7596(3) 1.0496(4) -0.1100(3) 0.0468(12) Uani 1.0 4 d . . .
C23 C 0.7196(3) 0.9470(5) -0.0036(3) 0.0487(13) Uani 1.0 4 d . . .
C24 C 0.8912(3) 0.7336(4) -0.0918(2) 0.0352(10) Uani 1.0 4 d . . .
C25 C 0.9047(3) 0.8480(4) -0.1454(3) 0.0474(13) Uani 1.0 4 d . . .
C26 C 0.9746(3) 0.7206(5) -0.0151(3) 0.0449(12) Uani 1.0 4 d . . .
C27 C 0.8750(3) 0.5919(5) -0.1360(3) 0.0512(13) Uani 1.0 4 d . . .
H1 H 0.9405 0.6290 0.3967 0.1293 Uiso 1.0 4 calc R . .
H2 H 1.0102 0.5727 0.3701 0.1293 Uiso 1.0 4 calc R . .
H3 H 0.9813 0.4813 0.4265 0.1292 Uiso 1.0 4 calc R . .
H4 H 0.8318 0.3810 0.3636 0.2062 Uiso 1.0 4 calc R . .
H5 H 0.7997 0.5343 0.3362 0.2062 Uiso 1.0 4 calc R . .
H6 H 0.7786 0.4143 0.2710 0.2063 Uiso 1.0 4 calc R . .
H7 H 1.0360 0.2959 0.3630 0.2166 Uiso 1.0 4 calc R . .
H8 H 1.0324 0.2613 0.2764 0.2166 Uiso 1.0 4 calc R . .
H9 H 1.0475 0.4161 0.3089 0.2165 Uiso 1.0 4 calc R . .
H10 H 0.8895 0.1575 0.2282 0.2236 Uiso 1.0 4 calc R . .
H11 H 0.8861 0.1850 0.3128 0.2236 Uiso 1.0 4 calc R . .
H12 H 0.8165 0.2482 0.2330 0.2236 Uiso 1.0 4 calc R . .
H13 H 0.7264 0.8187 -0.2281 0.0516 Uiso 1.0 4 calc R . .
H14 H 0.5954 0.7945 -0.3331 0.0578 Uiso 1.0 4 calc R . .
H15 H 0.4887 0.6838 -0.3115 0.0560 Uiso 1.0 4 calc R . .
H16 H 0.5190 0.5770 -0.1878 0.0551 Uiso 1.0 4 calc R . .
H17 H 0.5704 0.6671 -0.0262 0.0675 Uiso 1.0 4 calc R . .
H18 H 0.5800 0.5289 0.0844 0.0893 Uiso 1.0 4 calc R . .
H19 H 0.6623 0.3323 0.1183 0.0738 Uiso 1.0 4 calc R . .
H20 H 0.7418 0.2763 0.0482 0.0616 Uiso 1.0 4 calc R . .
H21 H 0.7340 0.4117 -0.0621 0.0523 Uiso 1.0 4 calc R . .
H22 H 0.8877 0.9443 0.0760 0.0546 Uiso 1.0 4 calc R . .
H23 H 0.9133 1.0088 0.0092 0.0545 Uiso 1.0 4 calc R . .
H24 H 0.8620 1.0989 0.0460 0.0545 Uiso 1.0 4 calc R . .
H25 H 0.7909 1.0284 -0.1419 0.0566 Uiso 1.0 4 calc R . .
H26 H 0.7698 1.1455 -0.0919 0.0567 Uiso 1.0 4 calc R . .
H27 H 0.7005 1.0364 -0.1427 0.0567 Uiso 1.0 4 calc R . .
H28 H 0.7112 1.0399 0.0126 0.0626 Uiso 1.0 4 calc R . .
H29 H 0.6677 0.9132 -0.0451 0.0626 Uiso 1.0 4 calc R . .
H30 H 0.7372 0.8855 0.0428 0.0625 Uiso 1.0 4 calc R . .
H31 H 0.8550 0.8551 -0.1954 0.0587 Uiso 1.0 4 calc R . .
H32 H 0.9150 0.9363 -0.1172 0.0587 Uiso 1.0 4 calc R . .
H33 H 0.9521 0.8244 -0.1574 0.0587 Uiso 1.0 4 calc R . .
H34 H 0.9901 0.8117 0.0094 0.0547 Uiso 1.0 4 calc R . .
H35 H 1.0181 0.6862 -0.0302 0.0549 Uiso 1.0 4 calc R . .
H36 H 0.9678 0.6572 0.0232 0.0548 Uiso 1.0 4 calc R . .
H37 H 0.9244 0.5623 -0.1428 0.0631 Uiso 1.0 4 calc R . .
H38 H 0.8608 0.5230 -0.1047 0.0632 Uiso 1.0 4 calc R . .
H39 H 0.8289 0.6018 -0.1886 0.0631 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 P1 2.292(2) yes . .
Au1 C1 2.023(4) yes . .
P1 C8 1.829(4) yes . .
P1 C20 1.876(4) yes . .
P1 C24 1.883(5) yes . .
O1 N1 1.276(6) yes . .
O2 N2 1.295(5) yes . .
N1 C1 1.339(6) yes . .
N1 C2 1.494(6) yes . .
N2 C1 1.334(5) yes . .
N2 C3 1.486(6) yes . .
C2 C3 1.530(7) yes . .
C2 C4 1.489(8) yes . .
C2 C5 1.499(12) yes . .
C3 C6 1.494(10) yes . .
C3 C7 1.517(10) yes . .
C8 C9 1.410(6) yes . .
C8 C13 1.411(6) yes . .
C9 C10 1.378(6) yes . .
C10 C11 1.367(8) yes . .
C11 C12 1.379(7) yes . .
C12 C13 1.402(6) yes . .
C13 C14 1.487(6) yes . .
C14 C15 1.375(8) yes . .
C14 C19 1.392(6) yes . .
C15 C16 1.399(9) yes . .
C16 C17 1.357(8) yes . .
C17 C18 1.360(10) yes . .
C18 C19 1.388(7) yes . .
C20 C21 1.541(5) yes . .
C20 C22 1.523(6) yes . .
C20 C23 1.534(8) yes . .
C24 C25 1.536(7) yes . .
C24 C26 1.541(5) yes . .
C24 C27 1.532(6) yes . .
C4 H1 0.960 no . .
C4 H2 0.960 no . .
C4 H3 0.960 no . .
C5 H4 0.960 no . .
C5 H5 0.960 no . .
C5 H6 0.960 no . .
C6 H7 0.960 no . .
C6 H8 0.960 no . .
C6 H9 0.960 no . .
C7 H10 0.960 no . .
C7 H11 0.960 no . .
C7 H12 0.960 no . .
C9 H13 0.930 no . .
C10 H14 0.930 no . .
C11 H15 0.930 no . .
C12 H16 0.930 no . .
C15 H17 0.930 no . .
C16 H18 0.930 no . .
C17 H19 0.930 no . .
C18 H20 0.930 no . .
C19 H21 0.930 no . .
C21 H22 0.960 no . .
C21 H23 0.960 no . .
C21 H24 0.960 no . .
C22 H25 0.960 no . .
C22 H26 0.960 no . .
C22 H27 0.960 no . .
C23 H28 0.960 no . .
C23 H29 0.960 no . .
C23 H30 0.960 no . .
C25 H31 0.960 no . .
C25 H32 0.960 no . .
C25 H33 0.960 no . .
C26 H34 0.960 no . .
C26 H35 0.960 no . .
C26 H36 0.960 no . .
C27 H37 0.960 no . .
C27 H38 0.960 no . .
C27 H39 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P1 Au1 C1 175.96(10) yes . . .
Au1 P1 C8 116.02(14) yes . . .
Au1 P1 C20 107.42(14) yes . . .
Au1 P1 C24 108.35(12) yes . . .
C8 P1 C20 103.25(16) yes . . .
C8 P1 C24 108.11(19) yes . . .
C20 P1 C24 113.84(18) yes . . .
O1 N1 C1 125.7(4) yes . . .
O1 N1 C2 120.0(4) yes . . .
C1 N1 C2 114.3(4) yes . . .
O2 N2 C1 125.2(4) yes . . .
O2 N2 C3 119.8(4) yes . . .
C1 N2 C3 115.0(4) yes . . .
Au1 C1 N1 128.5(3) yes . . .
Au1 C1 N2 124.7(3) yes . . .
N1 C1 N2 106.8(4) yes . . .
N1 C2 C3 101.9(4) yes . . .
N1 C2 C4 107.3(4) yes . . .
N1 C2 C5 106.3(5) yes . . .
C3 C2 C4 117.2(5) yes . . .
C3 C2 C5 113.4(5) yes . . .
C4 C2 C5 109.7(6) yes . . .
N2 C3 C2 101.8(4) yes . . .
N2 C3 C6 107.7(6) yes . . .
N2 C3 C7 106.2(5) yes . . .
C2 C3 C6 114.3(5) yes . . .
C2 C3 C7 114.3(7) yes . . .
C6 C3 C7 111.6(7) yes . . .
P1 C8 C9 119.1(3) yes . . .
P1 C8 C13 123.1(3) yes . . .
C9 C8 C13 117.4(3) yes . . .
C8 C9 C10 122.4(5) yes . . .
C9 C10 C11 120.3(5) yes . . .
C10 C11 C12 118.4(4) yes . . .
C11 C12 C13 123.3(5) yes . . .
C8 C13 C12 118.0(4) yes . . .
C8 C13 C14 125.7(3) yes . . .
C12 C13 C14 116.3(4) yes . . .
C13 C14 C15 120.6(4) yes . . .
C13 C14 C19 120.5(4) yes . . .
C15 C14 C19 118.6(4) yes . . .
C14 C15 C16 120.0(5) yes . . .
C15 C16 C17 120.8(7) yes . . .
C16 C17 C18 119.8(6) yes . . .
C17 C18 C19 120.6(5) yes . . .
C14 C19 C18 120.2(5) yes . . .
P1 C20 C21 108.2(3) yes . . .
P1 C20 C22 116.8(3) yes . . .
P1 C20 C23 104.8(3) yes . . .
C21 C20 C22 108.9(4) yes . . .
C21 C20 C23 109.0(4) yes . . .
C22 C20 C23 109.0(4) yes . . .
P1 C24 C25 117.5(3) yes . . .
P1 C24 C26 107.8(3) yes . . .
P1 C24 C27 107.2(4) yes . . .
C25 C24 C26 106.6(4) yes . . .
C25 C24 C27 109.9(4) yes . . .
C26 C24 C27 107.3(3) yes . . .
C2 C4 H1 110.165 no . . .
C2 C4 H2 108.154 no . . .
C2 C4 H3 110.168 no . . .
H1 C4 H2 109.445 no . . .
H1 C4 H3 109.438 no . . .
H2 C4 H3 109.448 no . . .
C2 C5 H4 110.993 no . . .
C2 C5 H5 110.211 no . . .
C2 C5 H6 107.269 no . . .
H4 C5 H5 109.447 no . . .
H4 C5 H6 109.443 no . . .
H5 C5 H6 109.439 no . . .
C3 C6 H7 111.124 no . . .
C3 C6 H8 109.340 no . . .
C3 C6 H9 108.023 no . . .
H7 C6 H8 109.441 no . . .
H7 C6 H9 109.438 no . . .
H8 C6 H9 109.447 no . . .
C3 C7 H10 109.925 no . . .
C3 C7 H11 110.529 no . . .
C3 C7 H12 108.037 no . . .
H10 C7 H11 109.446 no . . .
H10 C7 H12 109.438 no . . .
H11 C7 H12 109.441 no . . .
C8 C9 H13 118.500 no . . .
C10 C9 H13 119.131 no . . .
C9 C10 H14 119.934 no . . .
C11 C10 H14 119.745 no . . .
C10 C11 H15 120.580 no . . .
C12 C11 H15 120.991 no . . .
C11 C12 H16 118.459 no . . .
C13 C12 H16 118.260 no . . .
C14 C15 H17 119.539 no . . .
C16 C15 H17 120.470 no . . .
C15 C16 H18 119.752 no . . .
C17 C16 H18 119.462 no . . .
C16 C17 H19 120.207 no . . .
C18 C17 H19 120.007 no . . .
C17 C18 H20 119.558 no . . .
C19 C18 H20 119.827 no . . .
C14 C19 H21 119.411 no . . .
C18 C19 H21 120.378 no . . .
C20 C21 H22 108.948 no . . .
C20 C21 H23 109.480 no . . .
C20 C21 H24 110.076 no . . .
H22 C21 H23 109.444 no . . .
H22 C21 H24 109.436 no . . .
H23 C21 H24 109.441 no . . .
C20 C22 H25 108.902 no . . .
C20 C22 H26 110.386 no . . .
C20 C22 H27 109.210 no . . .
H25 C22 H26 109.437 no . . .
H25 C22 H27 109.445 no . . .
H26 C22 H27 109.444 no . . .
C20 C23 H28 109.708 no . . .
C20 C23 H29 109.399 no . . .
C20 C23 H30 109.391 no . . .
H28 C23 H29 109.441 no . . .
H28 C23 H30 109.447 no . . .
H29 C23 H30 109.442 no . . .
C24 C25 H31 109.028 no . . .
C24 C25 H32 109.409 no . . .
C24 C25 H33 110.056 no . . .
H31 C25 H32 109.446 no . . .
H31 C25 H33 109.444 no . . .
H32 C25 H33 109.444 no . . .
C24 C26 H34 108.800 no . . .
C24 C26 H35 109.659 no . . .
C24 C26 H36 110.036 no . . .
H34 C26 H35 109.435 no . . .
H34 C26 H36 109.451 no . . .
H35 C26 H36 109.444 no . . .
C24 C27 H37 109.976 no . . .
C24 C27 H38 109.500 no . . .
C24 C27 H39 109.025 no . . .
H37 C27 H38 109.444 no . . .
H37 C27 H39 109.434 no . . .
H38 C27 H39 109.447 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au1 P1 C8 C9 -172.32(19) no . . . .
Au1 P1 C8 C13 15.2(4) no . . . .
Au1 P1 C20 C21 60.3(3) no . . . .
Au1 P1 C20 C22 -176.5(2) no . . . .
Au1 P1 C20 C23 -55.82(17) no . . . .
Au1 P1 C24 C25 -153.49(16) no . . . .
Au1 P1 C24 C26 -33.1(2) no . . . .
Au1 P1 C24 C27 82.18(18) no . . . .
C8 P1 C20 C21 -176.6(3) no . . . .
C8 P1 C20 C22 -53.4(3) no . . . .
C8 P1 C20 C23 67.3(3) no . . . .
C20 P1 C8 C9 70.5(3) no . . . .
C20 P1 C8 C13 -102.0(3) no . . . .
C8 P1 C24 C25 80.0(3) no . . . .
C8 P1 C24 C26 -159.61(19) no . . . .
C8 P1 C24 C27 -44.3(3) no . . . .
C24 P1 C8 C9 -50.4(3) no . . . .
C24 P1 C8 C13 137.1(3) no . . . .
C20 P1 C24 C25 -34.1(3) no . . . .
C20 P1 C24 C26 86.3(3) no . . . .
C20 P1 C24 C27 -158.39(17) no . . . .
C24 P1 C20 C21 -59.6(3) no . . . .
C24 P1 C20 C22 63.5(3) no . . . .
C24 P1 C20 C23 -175.77(15) no . . . .
O1 N1 C1 Au1 -4.4(7) no . . . .
O1 N1 C1 N2 177.7(4) no . . . .
O1 N1 C2 C3 -175.5(4) no . . . .
O1 N1 C2 C4 -51.8(6) no . . . .
O1 N1 C2 C5 65.5(5) no . . . .
C1 N1 C2 C3 5.7(5) no . . . .
C1 N1 C2 C4 129.4(4) no . . . .
C1 N1 C2 C5 -113.3(4) no . . . .
C2 N1 C1 Au1 174.4(3) no . . . .
C2 N1 C1 N2 -3.6(5) no . . . .
O2 N2 C1 Au1 1.9(6) no . . . .
O2 N2 C1 N1 180.0(4) no . . . .
O2 N2 C3 C2 -176.5(3) no . . . .
O2 N2 C3 C6 62.9(4) no . . . .
O2 N2 C3 C7 -56.7(5) no . . . .
C1 N2 C3 C2 3.7(5) no . . . .
C1 N2 C3 C6 -116.8(4) no . . . .
C1 N2 C3 C7 123.5(4) no . . . .
C3 N2 C1 Au1 -178.3(3) no . . . .
C3 N2 C1 N1 -0.3(5) no . . . .
N1 C2 C3 N2 -5.1(4) no . . . .
N1 C2 C3 C6 110.7(4) no . . . .
N1 C2 C3 C7 -119.0(4) no . . . .
C4 C2 C3 N2 -121.8(5) no . . . .
C4 C2 C3 C6 -6.0(7) no . . . .
C4 C2 C3 C7 124.2(5) no . . . .
C5 C2 C3 N2 108.7(5) no . . . .
C5 C2 C3 C6 -135.5(5) no . . . .
C5 C2 C3 C7 -5.2(6) no . . . .
P1 C8 C9 C10 -170.1(3) no . . . .
P1 C8 C13 C12 168.5(3) no . . . .
P1 C8 C13 C14 -13.9(6) no . . . .
C9 C8 C13 C12 -4.1(6) no . . . .
C9 C8 C13 C14 173.5(4) no . . . .
C13 C8 C9 C10 2.8(6) no . . . .
C8 C9 C10 C11 1.4(7) no . . . .
C9 C10 C11 C12 -4.0(7) no . . . .
C10 C11 C12 C13 2.6(7) no . . . .
C11 C12 C13 C8 1.6(7) no . . . .
C11 C12 C13 C14 -176.3(4) no . . . .
C8 C13 C14 C15 118.8(4) no . . . .
C8 C13 C14 C19 -67.9(5) no . . . .
C12 C13 C14 C15 -63.5(5) no . . . .
C12 C13 C14 C19 109.8(4) no . . . .
C13 C14 C15 C16 174.7(3) no . . . .
C13 C14 C19 C18 -174.6(3) no . . . .
C15 C14 C19 C18 -1.1(5) no . . . .
C19 C14 C15 C16 1.2(6) no . . . .
C14 C15 C16 C17 -1.6(7) no . . . .
C15 C16 C17 C18 1.8(8) no . . . .
C16 C17 C18 C19 -1.6(7) no . . . .
C17 C18 C19 C14 1.3(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Au1 O1 3.389(6) no . .
Au1 O2 3.289(4) no . .
Au1 C14 3.156(4) no . .
Au1 C18 3.445(6) no . .
Au1 C19 2.992(4) no . .
Au1 C23 3.473(5) no . .
Au1 C26 3.316(6) no . .
P1 C14 3.309(5) no . .
O1 N2 3.383(6) no . .
O1 C3 3.571(7) no . .
O1 C4 2.815(8) no . .
O1 C5 2.914(10) no . .
O2 N1 3.400(6) no . .
O2 C2 3.582(7) no . .
O2 C6 2.916(8) no . .
O2 C7 2.846(13) no . .
O2 C18 3.334(7) no . .
N1 C6 3.379(11) no . .
N1 C7 3.475(8) no . .
N2 C4 3.496(8) no . .
N2 C5 3.346(13) no . .
N2 C18 3.445(6) no . .
C1 C4 3.449(8) no . .
C1 C5 3.320(13) no . .
C1 C6 3.362(10) no . .
C1 C7 3.412(9) no . .
C1 C18 3.450(6) no . .
C4 C6 2.831(14) no . .
C5 C7 2.752(14) no . .
C8 C11 2.823(6) no . .
C8 C19 3.288(6) no . .
C8 C22 3.320(6) no . .
C8 C23 3.248(7) no . .
C8 C27 3.157(8) no . .
C9 C12 2.720(8) no . .
C9 C20 3.466(6) no . .
C9 C22 3.239(6) no . .
C9 C24 3.394(6) no . .
C9 C25 3.578(8) no . .
C9 C27 3.469(7) no . .
C10 C13 2.800(7) no . .
C12 C15 3.088(8) no . .
C12 C19 3.459(6) no . .
C14 C17 2.781(8) no . .
C15 C18 2.749(7) no . .
C16 C19 2.740(9) no . .
C20 C25 3.486(8) no . .
C21 C24 3.505(7) no . .
C21 C26 3.539(7) no . .
C22 C25 3.432(8) no . .
O1 C5 3.540(9) no . 2_655
O1 C17 3.597(8) no . 2_655
O2 C21 3.517(6) no . 1_545
O2 C25 3.475(7) no . 3_765
O2 C26 3.412(7) no . 3_765
C5 O1 3.540(9) no . 2_645
C10 C27 3.586(7) no . 2_654
C16 C16 3.529(9) no . 3_665
C17 O1 3.597(8) no . 2_645
C21 O2 3.517(6) no . 1_565
C25 O2 3.475(7) no . 3_765
C26 O2 3.412(7) no . 3_765
C27 C10 3.586(7) no . 2_644
Au1 H21 3.1211 no . .
Au1 H22 2.9941 no . .
Au1 H30 2.8350 no . .
Au1 H34 3.5666 no . .
Au1 H36 2.6484 no . .
Au1 H38 3.3959 no . .
P1 H13 2.8590 no . .
P1 H21 3.5350 no . .
P1 H22 2.8271 no . .
P1 H23 2.9505 no . .
P1 H25 2.9238 no . .
P1 H27 3.1899 no . .
P1 H28 3.5823 no . .
P1 H29 2.8552 no . .
P1 H30 2.7677 no . .
P1 H31 3.0983 no . .
P1 H32 3.0644 no . .
P1 H34 2.9933 no . .
P1 H36 2.7937 no . .
P1 H38 2.7529 no . .
P1 H39 2.9925 no . .
O1 H1 2.5335 no . .
O1 H2 3.0118 no . .
O1 H5 2.6335 no . .
O1 H6 3.1576 no . .
O2 H8 2.6267 no . .
O2 H9 3.1578 no . .
O2 H10 2.5508 no . .
O2 H12 3.0671 no . .
O2 H20 2.8203 no . .
N1 H1 2.5812 no . .
N1 H2 2.5604 no . .
N1 H3 3.2470 no . .
N1 H4 3.2475 no . .
N1 H5 2.5680 no . .
N1 H6 2.5381 no . .
N1 H9 3.2167 no . .
N1 H12 3.3659 no . .
N2 H2 3.4270 no . .
N2 H6 3.1523 no . .
N2 H7 3.2539 no . .
N2 H8 2.5761 no . .
N2 H9 2.5607 no . .
N2 H10 2.5747 no . .
N2 H11 3.2487 no . .
N2 H12 2.5581 no . .
N2 H20 3.1627 no . .
C1 H2 3.3857 no . .
C1 H6 3.1525 no . .
C1 H9 3.2316 no . .
C1 H12 3.3132 no . .
C1 H20 3.5247 no . .
C2 H7 2.8088 no . .
C2 H8 3.3507 no . .
C2 H9 2.6631 no . .
C2 H10 3.3711 no . .
C2 H11 2.8297 no . .
C2 H12 2.6743 no . .
C3 H1 3.3841 no . .
C3 H2 2.7208 no . .
C3 H3 2.8322 no . .
C3 H4 2.8037 no . .
C3 H5 3.3499 no . .
C3 H6 2.6289 no . .
C4 H4 2.6819 no . .
C4 H5 2.6144 no . .
C4 H6 3.2552 no . .
C4 H7 2.7895 no . .
C4 H9 2.6486 no . .
C5 H1 2.6035 no . .
C5 H2 3.2636 no . .
C5 H3 2.6728 no . .
C5 H11 2.7995 no . .
C5 H12 2.4756 no . .
C6 H2 2.5968 no . .
C6 H3 2.8565 no . .
C6 H10 2.6732 no . .
C6 H11 2.7169 no . .
C6 H12 3.2995 no . .
C7 H4 2.7168 no . .
C7 H6 2.5263 no . .
C7 H7 2.7279 no . .
C7 H8 2.6512 no . .
C7 H9 3.3034 no . .
C7 H20 3.5899 no . .
C8 H14 3.2758 no . .
C8 H16 3.2465 no . .
C8 H21 3.1536 no . .
C8 H25 3.3566 no . .
C8 H27 3.0720 no . .
C8 H29 2.8043 no . .
C8 H30 3.5131 no . .
C8 H31 3.4307 no . .
C8 H38 3.1129 no . .
C8 H39 2.8478 no . .
C9 H15 3.2224 no . .
C9 H25 3.0419 no . .
C9 H27 2.8360 no . .
C9 H29 3.5278 no . .
C9 H31 2.9303 no . .
C9 H39 2.8398 no . .
C10 H16 3.1924 no . .
C10 H27 3.5614 no . .
C11 H13 3.2127 no . .
C12 H14 3.2015 no . .
C12 H17 3.0034 no . .
C13 H13 3.2483 no . .
C13 H15 3.2833 no . .
C13 H17 2.6350 no . .
C13 H21 2.6476 no . .
C13 H29 2.9934 no . .
C14 H16 2.5548 no . .
C14 H18 3.2376 no . .
C14 H20 3.2475 no . .
C14 H29 3.4204 no . .
C15 H16 2.8936 no . .
C15 H19 3.2367 no . .
C15 H21 3.2179 no . .
C15 H29 3.4138 no . .
C15 H30 3.5213 no . .
C16 H20 3.1871 no . .
C17 H6 3.2736 no . .
C17 H12 3.2968 no . .
C17 H17 3.2326 no . .
C17 H21 3.2238 no . .
C18 H12 3.4572 no . .
C18 H18 3.1868 no . .
C19 H16 3.5283 no . .
C19 H17 3.2213 no . .
C19 H19 3.2255 no . .
C19 H38 3.5840 no . .
C20 H13 3.3900 no . .
C20 H32 3.1013 no . .
C20 H34 3.5248 no . .
C21 H25 2.8232 no . .
C21 H26 2.5413 no . .
C21 H27 3.3003 no . .
C21 H28 2.6763 no . .
C21 H29 3.3345 no . .
C21 H30 2.6804 no . .
C21 H32 3.1157 no . .
C21 H34 2.9192 no . .
C22 H13 2.9444 no . .
C22 H22 3.3197 no . .
C22 H23 2.6789 no . .
C22 H24 2.6733 no . .
C22 H28 2.6642 no . .
C22 H29 2.6715 no . .
C22 H30 3.3191 no . .
C22 H31 3.2610 no . .
C22 H32 2.9612 no . .
C23 H22 2.6752 no . .
C23 H23 3.3337 no . .
C23 H24 2.6836 no . .
C23 H25 3.2945 no . .
C23 H26 2.8264 no . .
C23 H27 2.5311 no . .
C24 H13 3.0164 no . .
C24 H23 3.1194 no . .
C24 H25 3.2306 no . .
C25 H13 2.8490 no . .
C25 H23 3.1225 no . .
C25 H25 2.6415 no . .
C25 H34 2.5830 no . .
C25 H35 2.6810 no . .
C25 H36 3.3098 no . .
C25 H37 2.7394 no . .
C25 H38 3.3392 no . .
C25 H39 2.6449 no . .
C26 H22 3.3972 no . .
C26 H23 3.0389 no . .
C26 H31 3.3053 no . .
C26 H32 2.6630 no . .
C26 H33 2.6162 no . .
C26 H37 2.5796 no . .
C26 H38 2.7253 no . .
C26 H39 3.3058 no . .
C27 H13 3.2495 no . .
C27 H31 2.6897 no . .
C27 H32 3.3398 no . .
C27 H33 2.6968 no . .
C27 H34 3.3045 no . .
C27 H35 2.5934 no . .
C27 H36 2.7171 no . .
H1 H4 2.9296 no . .
H1 H5 2.4085 no . .
H1 H6 3.4611 no . .
H1 H9 3.5315 no . .
H2 H4 3.5599 no . .
H2 H5 3.4729 no . .
H2 H7 2.6851 no . .
H2 H8 3.5089 no . .
H2 H9 2.1078 no . .
H3 H4 2.5566 no . .
H3 H5 2.9402 no . .
H3 H6 3.5416 no . .
H3 H7 2.4924 no . .
H3 H9 2.8602 no . .
H3 H11 3.4774 no . .
H4 H11 2.4319 no . .
H4 H12 2.5811 no . .
H5 H12 3.3736 no . .
H6 H10 3.3924 no . .
H6 H11 2.7689 no . .
H6 H12 1.9417 no . .
H6 H19 2.7698 no . .
H7 H10 3.0029 no . .
H7 H11 2.6058 no . .
H7 H12 3.5921 no . .
H8 H10 2.4758 no . .
H8 H11 2.9663 no . .
H8 H12 3.5092 no . .
H9 H10 3.5265 no . .
H9 H11 3.5902 no . .
H10 H20 3.3936 no . .
H12 H19 2.7446 no . .
H12 H20 3.0408 no . .
H13 H14 2.2945 no . .
H13 H25 2.4933 no . .
H13 H27 2.7251 no . .
H13 H31 2.0946 no . .
H13 H32 3.2572 no . .
H13 H33 3.5955 no . .
H13 H39 2.6275 no . .
H14 H15 2.3019 no . .
H15 H16 2.3012 no . .
H16 H17 2.7998 no . .
H17 H18 2.3320 no . .
H17 H29 2.9901 no . .
H17 H30 3.3643 no . .
H18 H19 2.2824 no . .
H19 H20 2.2834 no . .
H20 H21 2.3204 no . .
H21 H38 2.8215 no . .
H22 H26 3.4485 no . .
H22 H28 2.9452 no . .
H22 H29 3.5521 no . .
H22 H30 2.4973 no . .
H22 H34 2.8204 no . .
H22 H36 3.3764 no . .
H23 H25 2.6816 no . .
H23 H26 2.7384 no . .
H23 H27 3.5934 no . .
H23 H28 3.5531 no . .
H23 H30 3.5558 no . .
H23 H32 2.3863 no . .
H23 H34 2.3020 no . .
H23 H36 3.4592 no . .
H24 H25 3.1551 no . .
H24 H26 2.3760 no . .
H24 H27 3.4516 no . .
H24 H28 2.5018 no . .
H24 H29 3.5600 no . .
H24 H30 2.9554 no . .
H25 H28 3.5787 no . .
H25 H29 3.4472 no . .
H25 H31 2.4027 no . .
H25 H32 2.1992 no . .
H25 H33 3.5148 no . .
H26 H28 2.6733 no . .
H26 H29 3.1582 no . .
H26 H32 3.3906 no . .
H27 H28 2.7202 no . .
H27 H29 2.3671 no . .
H27 H30 3.4410 no . .
H31 H34 3.4838 no . .
H31 H35 3.5386 no . .
H31 H37 3.0308 no . .
H31 H38 3.5399 no . .
H31 H39 2.4666 no . .
H32 H34 2.4184 no . .
H32 H35 3.0036 no . .
H32 H36 3.5166 no . .
H32 H39 3.5287 no . .
H33 H34 2.7948 no . .
H33 H35 2.4727 no . .
H33 H36 3.5241 no . .
H33 H37 2.5754 no . .
H33 H38 3.5902 no . .
H33 H39 2.9008 no . .
H34 H37 3.4440 no . .
H35 H37 2.3300 no . .
H35 H38 2.9454 no . .
H35 H39 3.4461 no . .
H36 H37 2.9051 no . .
H36 H38 2.6189 no . .
Au1 H15 3.1471 no . 4_565
O1 H4 3.4044 no . 2_655
O1 H6 2.8611 no . 2_655
O1 H12 3.0381 no . 2_655
O1 H15 3.2256 no . 4_565
O1 H16 3.3534 no . 4_565
O1 H19 2.6812 no . 2_655
O2 H24 2.6377 no . 1_545
O2 H33 2.6068 no . 3_765
O2 H35 2.5451 no . 3_765
O2 H37 2.8942 no . 3_765
N1 H15 3.3512 no . 4_565
N2 H33 3.5357 no . 3_765
N2 H37 3.3713 no . 3_765
C1 H15 3.2169 no . 4_565
C4 H3 3.1808 no . 3_766
C4 H17 3.3304 no . 4_565
C4 H19 3.4832 no . 2_655
C4 H29 3.2694 no . 4_565
C5 H12 3.5731 no . 2_655
C5 H28 3.3591 no . 2_645
C5 H30 3.0566 no . 2_645
C6 H27 3.1785 no . 4_565
C6 H33 3.3007 no . 3_765
C7 H5 3.3479 no . 2_645
C7 H18 3.1747 no . 2_645
C9 H25 3.5551 no . 2_644
C9 H39 3.5248 no . 2_654
C10 H25 3.4410 no . 2_644
C10 H32 3.4898 no . 2_644
C10 H34 3.5086 no . 4_464
C10 H36 3.4305 no . 4_464
C10 H37 3.1573 no . 2_654
C10 H38 3.4447 no . 2_654
C10 H39 3.5836 no . 2_654
C11 H22 3.2222 no . 4_464
C11 H32 3.4105 no . 2_644
C12 H2 3.3500 no . 4_464
C13 H2 3.5913 no . 4_464
C15 H18 3.1370 no . 3_665
C16 H11 2.9202 no . 2_655
C16 H17 3.3958 no . 3_665
C16 H18 3.2427 no . 3_665
C17 H1 3.1890 no . 2_645
C18 H7 3.5725 no . 4_454
C18 H24 3.5701 no . 1_545
C18 H26 3.4960 no . 1_545
C18 H28 3.0258 no . 1_545
C19 H7 3.5100 no . 4_454
C19 H26 3.3404 no . 1_545
C21 H15 3.2876 no . 4_565
C21 H20 3.5125 no . 1_565
C21 H32 3.4460 no . 3_775
C21 H33 3.4007 no . 3_775
C21 H34 3.2851 no . 3_775
C21 H35 3.5110 no . 3_775
C22 H9 3.3787 no . 4_464
C22 H39 3.3372 no . 2_654
C23 H2 3.4134 no . 4_464
C23 H4 3.0613 no . 2_655
C23 H5 3.2690 no . 2_655
C23 H20 3.2477 no . 1_565
C25 H8 3.1522 no . 3_765
C25 H23 3.3900 no . 3_775
C26 H14 3.0797 no . 4_565
C26 H23 3.2056 no . 3_775
C26 H24 3.5544 no . 3_775
C27 H13 3.5062 no . 2_644
C27 H14 2.9709 no . 2_644
C27 H36 3.5575 no . 3_765
H1 C17 3.1890 no . 2_655
H1 H3 3.0819 no . 3_766
H1 H17 2.8654 no . 4_565
H1 H19 2.5727 no . 2_655
H2 C12 3.3500 no . 4_565
H2 C13 3.5913 no . 4_565
H2 C23 3.4134 no . 4_565
H2 H16 3.5155 no . 4_565
H2 H17 3.0163 no . 4_565
H2 H27 3.5658 no . 4_565
H2 H28 3.5444 no . 4_565
H2 H29 2.5318 no . 4_565
H3 C4 3.1808 no . 3_766
H3 H1 3.0819 no . 3_766
H3 H3 2.4728 no . 3_766
H3 H29 3.2269 no . 4_565
H4 O1 3.4044 no . 2_645
H4 C23 3.0613 no . 2_645
H4 H17 3.3901 no . 2_645
H4 H28 3.0279 no . 2_645
H4 H29 3.2734 no . 2_645
H4 H30 2.4351 no . 2_645
H5 C7 3.3479 no . 2_655
H5 C23 3.2690 no . 2_645
H5 H10 3.2273 no . 2_655
H5 H11 3.5432 no . 2_655
H5 H12 2.7771 no . 2_655
H5 H19 2.9515 no . 2_655
H5 H20 3.3748 no . 2_655
H5 H28 2.8025 no . 2_645
H5 H30 2.8804 no . 2_645
H6 O1 2.8611 no . 2_645
H6 H12 3.5703 no . 2_655
H6 H30 3.4784 no . 2_645
H7 C18 3.5725 no . 4_555
H7 C19 3.5100 no . 4_555
H7 H27 3.3143 no . 4_565
H7 H28 3.4949 no . 4_565
H7 H29 3.5398 no . 4_565
H8 C25 3.1522 no . 3_765
H8 H16 3.3109 no . 4_555
H8 H27 3.2973 no . 4_565
H8 H31 3.0862 no . 3_765
H8 H33 2.4059 no . 3_765
H8 H37 3.2605 no . 3_765
H9 C22 3.3787 no . 4_565
H9 H26 3.5765 no . 4_565
H9 H27 2.4769 no . 4_565
H9 H29 3.0633 no . 4_565
H9 H33 3.5601 no . 3_765
H9 H37 3.2228 no . 3_765
H10 H5 3.2273 no . 2_645
H10 H16 3.0880 no . 4_555
H10 H18 3.4128 no . 2_645
H10 H22 3.3960 no . 1_545
H10 H24 3.1585 no . 1_545
H10 H33 3.4810 no . 3_765
H11 C16 2.9202 no . 2_645
H11 H5 3.5432 no . 2_645
H11 H16 3.4035 no . 4_555
H11 H17 3.5947 no . 2_645
H11 H18 2.2519 no . 2_645
H12 O1 3.0381 no . 2_645
H12 C5 3.5731 no . 2_645
H12 H5 2.7771 no . 2_645
H12 H6 3.5703 no . 2_645
H13 C27 3.5062 no . 2_654
H13 H25 3.5507 no . 2_644
H13 H37 3.5544 no . 2_654
H13 H38 3.3710 no . 2_654
H13 H39 3.0402 no . 2_654
H14 C26 3.0797 no . 4_464
H14 C27 2.9709 no . 2_654
H14 H25 3.3552 no . 2_644
H14 H26 3.4532 no . 2_644
H14 H32 3.5105 no . 2_644
H14 H34 2.8498 no . 4_464
H14 H35 3.2366 no . 4_464
H14 H36 2.6637 no . 4_464
H14 H37 2.5854 no . 2_654
H14 H38 2.6946 no . 2_654
H14 H39 3.1658 no . 2_654
H15 Au1 3.1471 no . 4_464
H15 O1 3.2256 no . 4_464
H15 N1 3.3512 no . 4_464
H15 C1 3.2169 no . 4_464
H15 C21 3.2876 no . 4_464
H15 H22 2.3950 no . 4_464
H15 H23 3.4618 no . 4_464
H15 H32 3.4299 no . 2_644
H15 H34 3.2288 no . 4_464
H15 H36 3.2185 no . 4_464
H16 O1 3.3534 no . 4_464
H16 H2 3.5155 no . 4_464
H16 H8 3.3109 no . 4_454
H16 H10 3.0880 no . 4_454
H16 H11 3.4035 no . 4_454
H16 H18 3.1715 no . 3_665
H17 C4 3.3304 no . 4_464
H17 C16 3.3958 no . 3_665
H17 H1 2.8654 no . 4_464
H17 H2 3.0163 no . 4_464
H17 H4 3.3901 no . 2_655
H17 H11 3.5947 no . 2_655
H17 H18 3.0269 no . 3_665
H18 C7 3.1747 no . 2_655
H18 C15 3.1370 no . 3_665
H18 C16 3.2427 no . 3_665
H18 H10 3.4128 no . 2_655
H18 H11 2.2519 no . 2_655
H18 H16 3.1715 no . 3_665
H18 H17 3.0269 no . 3_665
H18 H18 3.2105 no . 3_665
H19 O1 2.6812 no . 2_645
H19 C4 3.4832 no . 2_645
H19 H1 2.5727 no . 2_645
H19 H5 2.9515 no . 2_645
H20 C21 3.5125 no . 1_545
H20 C23 3.2477 no . 1_545
H20 H5 3.3748 no . 2_645
H20 H24 2.7003 no . 1_545
H20 H26 3.0221 no . 1_545
H20 H28 2.3411 no . 1_545
H21 H26 2.7146 no . 1_545
H22 C11 3.2222 no . 4_565
H22 H10 3.3960 no . 1_565
H22 H15 2.3950 no . 4_565
H22 H32 3.3946 no . 3_775
H22 H33 3.3751 no . 3_775
H23 C25 3.3900 no . 3_775
H23 C26 3.2056 no . 3_775
H23 H15 3.4618 no . 4_565
H23 H23 3.1696 no . 3_775
H23 H32 2.8615 no . 3_775
H23 H33 3.1564 no . 3_775
H23 H34 2.5128 no . 3_775
H23 H35 3.1028 no . 3_775
H24 O2 2.6377 no . 1_565
H24 C18 3.5701 no . 1_565
H24 C26 3.5544 no . 3_775
H24 H10 3.1585 no . 1_565
H24 H20 2.7003 no . 1_565
H24 H32 3.5650 no . 3_775
H24 H33 3.1090 no . 3_775
H24 H34 3.2308 no . 3_775
H24 H35 3.0171 no . 3_775
H25 C9 3.5551 no . 2_654
H25 C10 3.4410 no . 2_654
H25 H13 3.5507 no . 2_654
H25 H14 3.3552 no . 2_654
H25 H39 2.9810 no . 2_654
H26 C18 3.4960 no . 1_565
H26 C19 3.3404 no . 1_565
H26 H9 3.5765 no . 4_464
H26 H14 3.4532 no . 2_654
H26 H20 3.0221 no . 1_565
H26 H21 2.7146 no . 1_565
H27 C6 3.1785 no . 4_464
H27 H2 3.5658 no . 4_464
H27 H7 3.3143 no . 4_464
H27 H8 3.2973 no . 4_464
H27 H9 2.4769 no . 4_464
H27 H37 3.5711 no . 2_654
H27 H39 2.9267 no . 2_654
H28 C5 3.3591 no . 2_655
H28 C18 3.0258 no . 1_565
H28 H2 3.5444 no . 4_464
H28 H4 3.0279 no . 2_655
H28 H5 2.8025 no . 2_655
H28 H7 3.4949 no . 4_464
H28 H20 2.3411 no . 1_565
H29 C4 3.2694 no . 4_464
H29 H2 2.5318 no . 4_464
H29 H3 3.2269 no . 4_464
H29 H4 3.2734 no . 2_655
H29 H7 3.5398 no . 4_464
H29 H9 3.0633 no . 4_464
H30 C5 3.0566 no . 2_655
H30 H4 2.4351 no . 2_655
H30 H5 2.8804 no . 2_655
H30 H6 3.4784 no . 2_655
H31 H8 3.0862 no . 3_765
H32 C10 3.4898 no . 2_654
H32 C11 3.4105 no . 2_654
H32 C21 3.4460 no . 3_775
H32 H14 3.5105 no . 2_654
H32 H15 3.4299 no . 2_654
H32 H22 3.3946 no . 3_775
H32 H23 2.8615 no . 3_775
H32 H24 3.5650 no . 3_775
H32 H34 3.0985 no . 3_775
H33 O2 2.6068 no . 3_765
H33 N2 3.5357 no . 3_765
H33 C6 3.3007 no . 3_765
H33 C21 3.4007 no . 3_775
H33 H8 2.4059 no . 3_765
H33 H9 3.5601 no . 3_765
H33 H10 3.4810 no . 3_765
H33 H22 3.3751 no . 3_775
H33 H23 3.1564 no . 3_775
H33 H24 3.1090 no . 3_775
H34 C10 3.5086 no . 4_565
H34 C21 3.2851 no . 3_775
H34 H14 2.8498 no . 4_565
H34 H15 3.2288 no . 4_565
H34 H23 2.5128 no . 3_775
H34 H24 3.2308 no . 3_775
H34 H32 3.0985 no . 3_775
H35 O2 2.5451 no . 3_765
H35 C21 3.5110 no . 3_775
H35 H14 3.2366 no . 4_565
H35 H23 3.1028 no . 3_775
H35 H24 3.0171 no . 3_775
H35 H36 3.2768 no . 3_765
H35 H38 3.1753 no . 3_765
H36 C10 3.4305 no . 4_565
H36 C27 3.5575 no . 3_765
H36 H14 2.6637 no . 4_565
H36 H15 3.2185 no . 4_565
H36 H35 3.2768 no . 3_765
H36 H36 3.4173 no . 3_765
H36 H37 3.0310 no . 3_765
H36 H38 3.2223 no . 3_765
H37 O2 2.8942 no . 3_765
H37 N2 3.3713 no . 3_765
H37 C10 3.1573 no . 2_644
H37 H8 3.2605 no . 3_765
H37 H9 3.2228 no . 3_765
H37 H13 3.5544 no . 2_644
H37 H14 2.5854 no . 2_644
H37 H27 3.5711 no . 2_644
H37 H36 3.0310 no . 3_765
H38 C10 3.4447 no . 2_644
H38 H13 3.3710 no . 2_644
H38 H14 2.6946 no . 2_644
H38 H35 3.1753 no . 3_765
H38 H36 3.2223 no . 3_765
H39 C9 3.5248 no . 2_644
H39 C10 3.5836 no . 2_644
H39 C22 3.3372 no . 2_644
H39 H13 3.0402 no . 2_644
H39 H14 3.1658 no . 2_644
H39 H25 2.9810 no . 2_644
H39 H27 2.9267 no . 2_644

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_NN-Au-TSTA
_database_code_depnum_ccdc_archive 'CCDC 1505634'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26.5 H24 Au Cl3 N2 O2 P S3'
_chemical_formula_moiety         'C26.5 H24 Au Cl3 N2 O2 P S3'
_chemical_formula_weight         832.97
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   17.420(8)
_cell_length_b                   14.491(6)
_cell_length_c                   23.514(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.724(5)
_cell_angle_gamma                90.0000
_cell_volume                     5812(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6467
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3248.00
_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.893

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            29111
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         4.111
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6591
_reflns_number_gt                5338
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6591
_refine_ls_number_parameters     374
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.900
_refine_diff_density_min         -1.890
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.246770(10) 0.18627(2) 0.145320(10) 0.03400(9) Uani 1 8 d . . .
Cl1 Cl -0.11612(18) 0.0520(2) -0.01392(13) 0.0871(10) Uani 1 8 d . . .
Cl2 Cl -0.2568(2) 0.1281(2) 0.01260(15) 0.1026(12) Uani 1 8 d . . .
Cl3 Cl 0.5763(3) 0.1784(4) 0.2409(3) 0.157(2) Uani 1 8 d . . .
S1 S 0.03699(14) 0.03538(14) 0.15536(11) 0.0604(7) Uani 1 8 d . . .
S2 S 0.10480(14) 0.40732(14) 0.19080(11) 0.0569(6) Uani 1 8 d . . .
S3 S 0.28374(19) 0.1429(3) 0.33088(13) 0.0956(11) Uani 1 8 d . . .
P1 P 0.16372(11) 0.19192(12) 0.20811(8) 0.0342(5) Uani 1 8 d . . .
O1 O 0.3818(5) 0.0424(4) 0.1123(4) 0.087(3) Uani 1 8 d . . .
O2 O 0.3058(4) 0.3371(4) 0.0570(3) 0.067(2) Uani 1 8 d . . .
N1 N 0.3776(4) 0.1222(5) 0.0876(3) 0.054(2) Uani 1 8 d . . .
N2 N 0.3433(4) 0.2599(4) 0.0624(3) 0.0457(19) Uani 1 8 d . . .
C1 C 0.3273(4) 0.1878(4) 0.0923(3) 0.0353(18) Uani 1 8 d . . .
C2 C 0.4188(4) 0.2498(5) 0.0406(3) 0.043(2) Uani 1 8 d . . .
C3 C 0.4275(5) 0.1443(6) 0.0447(4) 0.049(2) Uani 1 8 d . . .
C4 C 0.4804(6) 0.3053(7) 0.0847(5) 0.078(4) Uani 1 8 d . . .
C5 C 0.4127(7) 0.2916(8) -0.0196(5) 0.074(3) Uani 1 8 d . . .
C6 C 0.5123(5) 0.1100(8) 0.0670(5) 0.082(4) Uani 1 8 d . . .
C7 C 0.3895(6) 0.0925(7) -0.0121(5) 0.071(3) Uani 1 8 d . . .
C8 C 0.1556(5) 0.0869(5) 0.2478(3) 0.045(2) Uani 1 8 d . . .
C9 C 0.0996(5) 0.0188(6) 0.2227(4) 0.057(3) Uani 1 8 d . . .
C10 C 0.0991(7) -0.0645(6) 0.2499(5) 0.073(3) Uani 1 8 d . . .
C11 C 0.1495(8) -0.0841(8) 0.2995(7) 0.093(5) Uani 1 8 d . . .
C12 C 0.2041(7) -0.0177(8) 0.3272(5) 0.085(4) Uani 1 8 d . . .
C13 C 0.2075(5) 0.0683(7) 0.3004(4) 0.062(3) Uani 1 8 d . . .
C14 C 0.0650(4) 0.2223(4) 0.1778(3) 0.0331(17) Uani 1 8 d . . .
C15 C 0.0396(4) 0.3139(5) 0.1703(4) 0.040(2) Uani 1 8 d . . .
C16 C -0.0350(5) 0.3373(6) 0.1413(4) 0.053(2) Uani 1 8 d . . .
C17 C -0.0861(5) 0.2674(7) 0.1198(4) 0.061(3) Uani 1 8 d . . .
C18 C -0.0660(5) 0.1745(6) 0.1265(4) 0.055(3) Uani 1 8 d . . .
C19 C 0.0101(4) 0.1525(5) 0.1555(4) 0.045(2) Uani 1 8 d . . .
C20 C 0.1942(4) 0.2780(6) 0.2631(3) 0.043(2) Uani 1 8 d . . .
C21 C 0.2476(5) 0.2559(7) 0.3141(4) 0.060(3) Uani 1 8 d . . .
C22 C 0.2786(6) 0.3262(9) 0.3531(4) 0.073(4) Uani 1 8 d . . .
C23 C 0.2543(7) 0.4155(10) 0.3398(5) 0.084(4) Uani 1 8 d . . .
C24 C 0.2009(6) 0.4383(6) 0.2937(4) 0.061(3) Uani 1 8 d . . .
C25 C 0.1698(4) 0.3696(5) 0.2538(3) 0.045(2) Uani 1 8 d . . .
C26 C -0.2098(7) 0.0276(7) -0.0015(5) 0.081(4) Uani 1 8 d . . .
C27 C 0.500000(10) 0.1125(11) 0.250000(10) 0.120(8) Uani 1 4 d . . .
H1 H 0.48993 0.27545 0.12194 0.0946 Uiso 1 8 calc R . .
H2 H 0.46036 0.36625 0.0883 0.0945 Uiso 1 8 calc R . .
H3 H 0.52856 0.30924 0.07097 0.0946 Uiso 1 8 calc R . .
H4 H 0.4094 0.35764 -0.01836 0.0907 Uiso 1 8 calc R . .
H5 H 0.4532 0.27412 -0.03978 0.0906 Uiso 1 8 calc R . .
H6 H 0.36347 0.26688 -0.03959 0.0908 Uiso 1 8 calc R . .
H7 H 0.53317 0.13939 0.10348 0.1032 Uiso 1 8 calc R . .
H8 H 0.54436 0.12492 0.0396 0.1031 Uiso 1 8 calc R . .
H9 H 0.51201 0.0443 0.07247 0.1032 Uiso 1 8 calc R . .
H10 H 0.41494 0.1122 -0.04259 0.0881 Uiso 1 8 calc R . .
H11 H 0.39656 0.02718 -0.00637 0.0882 Uiso 1 8 calc R . .
H12 H 0.33454 0.1062 -0.02261 0.0881 Uiso 1 8 calc R . .
H13 H 0.06698 -0.11256 0.23298 0.0941 Uiso 1 8 calc R . .
H14 H 0.14936 -0.14102 0.31772 0.1223 Uiso 1 8 calc R . .
H15 H 0.23774 -0.02904 0.36259 0.1077 Uiso 1 8 calc R . .
H16 H -0.05202 0.39826 0.1381 0.0643 Uiso 1 8 calc R . .
H17 H -0.13587 0.28276 0.09927 0.0737 Uiso 1 8 calc R . .
H18 H -0.1019 0.12837 0.11232 0.0668 Uiso 1 8 calc R . .
H19 H 0.31547 0.31287 0.38664 0.0862 Uiso 1 8 calc R . .
H20 H 0.2771 0.46216 0.36481 0.1034 Uiso 1 8 calc R . .
H21 H 0.18243 0.49851 0.28787 0.0746 Uiso 1 8 calc R . .
H22 H -0.24268 0.00155 -0.0361 0.0988 Uiso 1 8 calc R . .
H23 H -0.20877 -0.0141 0.03088 0.0988 Uiso 1 8 calc R . .
H24 H 0.51623 0.07383 0.28401 0.1564 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 P1 2.269(2) yes . .
Au1 C1 2.058(8) yes . .
Cl1 C26 1.752(13) yes . .
Cl2 C26 1.736(11) yes . .
Cl3 C27 1.686(10) yes . .
S1 C9 1.747(9) yes . .
S1 C19 1.761(8) yes . .
S2 C15 1.769(7) yes . .
S2 C25 1.759(8) yes . .
S3 C13 1.750(9) yes . .
S3 C21 1.769(11) yes . .
P1 C8 1.806(8) yes . .
P1 C14 1.778(7) yes . .
P1 C20 1.798(8) yes . .
O1 N1 1.289(9) yes . .
O2 N2 1.290(9) yes . .
N1 C1 1.311(10) yes . .
N1 C3 1.494(12) yes . .
N2 C1 1.319(10) yes . .
N2 C2 1.512(10) yes . .
C2 C3 1.537(11) yes . .
C2 C4 1.556(12) yes . .
C2 C5 1.525(13) yes . .
C3 C6 1.546(12) yes . .
C3 C7 1.558(13) yes . .
C8 C9 1.428(11) yes . .
C8 C13 1.401(11) yes . .
C9 C10 1.367(13) yes . .
C10 C11 1.341(17) yes . .
C11 C12 1.414(17) yes . .
C12 C13 1.404(15) yes . .
C14 C15 1.399(9) yes . .
C14 C19 1.417(10) yes . .
C15 C16 1.382(11) yes . .
C16 C17 1.375(13) yes . .
C17 C18 1.391(14) yes . .
C18 C19 1.400(11) yes . .
C20 C21 1.397(10) yes . .
C20 C25 1.397(11) yes . .
C21 C22 1.404(15) yes . .
C22 C23 1.378(19) yes . .
C23 C24 1.320(14) yes . .
C24 C25 1.399(12) yes . .
C4 H1 0.960 no . .
C4 H2 0.960 no . .
C4 H3 0.960 no . .
C5 H4 0.960 no . .
C5 H5 0.960 no . .
C5 H6 0.960 no . .
C6 H7 0.960 no . .
C6 H8 0.960 no . .
C6 H9 0.960 no . .
C7 H10 0.960 no . .
C7 H11 0.960 no . .
C7 H12 0.960 no . .
C10 H13 0.930 no . .
C11 H14 0.930 no . .
C12 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C22 H19 0.930 no . .
C23 H20 0.930 no . .
C24 H21 0.930 no . .
C26 H22 0.970 no . .
C26 H23 0.970 no . .
C27 H24 0.970 no . .
C27 H24 0.970 no . 2_655

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P1 Au1 C1 175.79(19) yes . . .
C9 S1 C19 104.3(4) yes . . .
C15 S2 C25 105.0(4) yes . . .
C13 S3 C21 105.9(4) yes . . .
Au1 P1 C8 115.7(3) yes . . .
Au1 P1 C14 116.2(3) yes . . .
Au1 P1 C20 111.0(3) yes . . .
C8 P1 C14 104.2(3) yes . . .
C8 P1 C20 104.9(4) yes . . .
C14 P1 C20 103.7(3) yes . . .
O1 N1 C1 126.2(8) yes . . .
O1 N1 C3 120.5(7) yes . . .
C1 N1 C3 113.0(7) yes . . .
O2 N2 C1 125.7(7) yes . . .
O2 N2 C2 120.5(6) yes . . .
C1 N2 C2 113.3(6) yes . . .
Au1 C1 N1 126.3(6) yes . . .
Au1 C1 N2 125.1(5) yes . . .
N1 C1 N2 108.2(7) yes . . .
N2 C2 C3 99.0(6) yes . . .
N2 C2 C4 104.7(7) yes . . .
N2 C2 C5 112.1(7) yes . . .
C3 C2 C4 115.3(6) yes . . .
C3 C2 C5 116.2(7) yes . . .
C4 C2 C5 108.7(8) yes . . .
N1 C3 C2 101.0(6) yes . . .
N1 C3 C6 110.4(7) yes . . .
N1 C3 C7 105.8(7) yes . . .
C2 C3 C6 114.6(7) yes . . .
C2 C3 C7 114.0(7) yes . . .
C6 C3 C7 110.2(8) yes . . .
P1 C8 C9 119.2(6) yes . . .
P1 C8 C13 120.9(6) yes . . .
C9 C8 C13 119.7(8) yes . . .
S1 C9 C8 121.8(6) yes . . .
S1 C9 C10 118.9(7) yes . . .
C8 C9 C10 119.1(8) yes . . .
C9 C10 C11 121.9(10) yes . . .
C10 C11 C12 121.2(11) yes . . .
C11 C12 C13 118.8(10) yes . . .
S3 C13 C8 122.9(7) yes . . .
S3 C13 C12 117.5(7) yes . . .
C8 C13 C12 119.2(8) yes . . .
P1 C14 C15 122.7(5) yes . . .
P1 C14 C19 119.7(5) yes . . .
C15 C14 C19 117.3(6) yes . . .
S2 C15 C14 121.5(5) yes . . .
S2 C15 C16 115.8(6) yes . . .
C14 C15 C16 122.4(7) yes . . .
C15 C16 C17 118.3(8) yes . . .
C16 C17 C18 122.8(7) yes . . .
C17 C18 C19 117.9(7) yes . . .
S1 C19 C14 122.0(5) yes . . .
S1 C19 C18 116.4(6) yes . . .
C14 C19 C18 121.2(7) yes . . .
P1 C20 C21 120.4(7) yes . . .
P1 C20 C25 120.7(5) yes . . .
C21 C20 C25 118.8(7) yes . . .
S3 C21 C20 123.3(7) yes . . .
S3 C21 C22 116.9(7) yes . . .
C20 C21 C22 119.7(9) yes . . .
C21 C22 C23 118.3(9) yes . . .
C22 C23 C24 123.7(11) yes . . .
C23 C24 C25 119.0(10) yes . . .
S2 C25 C20 123.4(6) yes . . .
S2 C25 C24 116.0(6) yes . . .
C20 C25 C24 120.4(7) yes . . .
Cl1 C26 Cl2 110.7(6) yes . . .
Cl3 C27 Cl3 110.9(9) yes . . 2_655
C2 C4 H1 110.025 no . . .
C2 C4 H2 108.691 no . . .
C2 C4 H3 109.792 no . . .
H1 C4 H2 109.439 no . . .
H1 C4 H3 109.437 no . . .
H2 C4 H3 109.441 no . . .
C2 C5 H4 111.185 no . . .
C2 C5 H5 115.824 no . . .
C2 C5 H6 101.112 no . . .
H4 C5 H5 109.439 no . . .
H4 C5 H6 109.445 no . . .
H5 C5 H6 109.445 no . . .
C3 C6 H7 108.793 no . . .
C3 C6 H8 110.214 no . . .
C3 C6 H9 109.487 no . . .
H7 C6 H8 109.445 no . . .
H7 C6 H9 109.446 no . . .
H8 C6 H9 109.439 no . . .
C3 C7 H10 108.497 no . . .
C3 C7 H11 109.591 no . . .
C3 C7 H12 110.402 no . . .
H10 C7 H11 109.431 no . . .
H10 C7 H12 109.455 no . . .
H11 C7 H12 109.446 no . . .
C9 C10 H13 121.456 no . . .
C11 C10 H13 116.402 no . . .
C10 C11 H14 121.675 no . . .
C12 C11 H14 117.152 no . . .
C11 C12 H15 122.293 no . . .
C13 C12 H15 118.857 no . . .
C15 C16 H16 121.642 no . . .
C17 C16 H16 119.912 no . . .
C16 C17 H17 118.689 no . . .
C18 C17 H17 118.462 no . . .
C17 C18 H18 121.345 no . . .
C19 C18 H18 120.792 no . . .
C21 C22 H19 120.740 no . . .
C23 C22 H19 120.974 no . . .
C22 C23 H20 117.880 no . . .
C24 C23 H20 118.441 no . . .
C23 C24 H21 121.364 no . . .
C25 C24 H21 119.590 no . . .
Cl1 C26 H22 110.522 no . . .
Cl1 C26 H23 112.756 no . . .
Cl2 C26 H22 105.450 no . . .
Cl2 C26 H23 107.855 no . . .
H22 C26 H23 109.267 no . . .
Cl3 C27 H24 109.098 no . . .
Cl3 C27 H24 109.103 no . . 2_655
Cl3 C27 H24 109.103 no 2_655 . .
Cl3 C27 H24 109.098 no 2_655 . 2_655
H24 C27 H24 109.507 no . . 2_655

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C9 S1 C19 C14 41.3(7) no . . . .
C9 S1 C19 C18 -145.9(6) no . . . .
C19 S1 C9 C8 -39.2(8) no . . . .
C19 S1 C9 C10 146.1(7) no . . . .
C15 S2 C25 C20 34.0(7) no . . . .
C15 S2 C25 C24 -150.1(5) no . . . .
C25 S2 C15 C14 -35.7(7) no . . . .
C25 S2 C15 C16 150.8(6) no . . . .
C13 S3 C21 C20 -32.6(8) no . . . .
C13 S3 C21 C22 151.3(6) no . . . .
C21 S3 C13 C8 35.2(8) no . . . .
C21 S3 C13 C12 -151.5(6) no . . . .
Au1 P1 C8 C9 -87.7(6) no . . . .
Au1 P1 C8 C13 87.3(6) no . . . .
Au1 P1 C14 C15 -85.5(5) no . . . .
Au1 P1 C14 C19 89.0(5) no . . . .
Au1 P1 C20 C21 -87.7(6) no . . . .
Au1 P1 C20 C25 87.4(5) no . . . .
C8 P1 C14 C15 146.0(5) no . . . .
C8 P1 C14 C19 -39.4(6) no . . . .
C14 P1 C8 C9 41.1(6) no . . . .
C14 P1 C8 C13 -144.0(6) no . . . .
C8 P1 C20 C21 37.9(7) no . . . .
C8 P1 C20 C25 -147.0(6) no . . . .
C20 P1 C8 C9 149.7(5) no . . . .
C20 P1 C8 C13 -35.4(7) no . . . .
C14 P1 C20 C21 146.8(5) no . . . .
C14 P1 C20 C25 -38.1(6) no . . . .
C20 P1 C14 C15 36.6(6) no . . . .
C20 P1 C14 C19 -148.9(5) no . . . .
O1 N1 C1 Au1 5.2(11) no . . . .
O1 N1 C1 N2 177.9(6) no . . . .
O1 N1 C3 C2 -165.6(6) no . . . .
O1 N1 C3 C6 -43.9(9) no . . . .
O1 N1 C3 C7 75.4(8) no . . . .
C1 N1 C3 C2 19.9(7) no . . . .
C1 N1 C3 C6 141.6(6) no . . . .
C1 N1 C3 C7 -99.2(7) no . . . .
C3 N1 C1 Au1 179.4(5) no . . . .
C3 N1 C1 N2 -8.0(8) no . . . .
O2 N2 C1 Au1 -7.5(10) no . . . .
O2 N2 C1 N1 179.7(6) no . . . .
O2 N2 C2 C3 -167.9(6) no . . . .
O2 N2 C2 C4 72.9(7) no . . . .
O2 N2 C2 C5 -44.8(8) no . . . .
C1 N2 C2 C3 19.8(7) no . . . .
C1 N2 C2 C4 -99.4(6) no . . . .
C1 N2 C2 C5 142.9(6) no . . . .
C2 N2 C1 Au1 164.4(5) no . . . .
C2 N2 C1 N1 -8.4(8) no . . . .
N2 C2 C3 N1 -21.2(6) no . . . .
N2 C2 C3 C6 -140.0(6) no . . . .
N2 C2 C3 C7 91.7(7) no . . . .
C4 C2 C3 N1 89.8(8) no . . . .
C4 C2 C3 C6 -28.9(10) no . . . .
C4 C2 C3 C7 -157.3(7) no . . . .
C5 C2 C3 N1 -141.4(7) no . . . .
C5 C2 C3 C6 99.9(8) no . . . .
C5 C2 C3 C7 -28.4(10) no . . . .
P1 C8 C9 S1 -1.5(11) no . . . .
P1 C8 C9 C10 173.2(6) no . . . .
P1 C8 C13 S3 -0.9(12) no . . . .
P1 C8 C13 C12 -174.0(6) no . . . .
C9 C8 C13 S3 174.0(7) no . . . .
C9 C8 C13 C12 0.9(13) no . . . .
C13 C8 C9 S1 -176.4(7) no . . . .
C13 C8 C9 C10 -1.8(13) no . . . .
S1 C9 C10 C11 175.1(8) no . . . .
C8 C9 C10 C11 0.2(16) no . . . .
C9 C10 C11 C12 2(2) no . . . .
C10 C11 C12 C13 -3(2) no . . . .
C11 C12 C13 S3 -172.0(10) no . . . .
C11 C12 C13 C8 1.5(16) no . . . .
P1 C14 C15 S2 -0.0(10) no . . . .
P1 C14 C15 C16 173.1(5) no . . . .
P1 C14 C19 S1 -1.4(10) no . . . .
P1 C14 C19 C18 -173.9(5) no . . . .
C15 C14 C19 S1 173.4(6) no . . . .
C15 C14 C19 C18 0.9(11) no . . . .
C19 C14 C15 S2 -174.7(6) no . . . .
C19 C14 C15 C16 -1.6(12) no . . . .
S2 C15 C16 C17 174.4(6) no . . . .
C14 C15 C16 C17 0.9(13) no . . . .
C15 C16 C17 C18 0.5(14) no . . . .
C16 C17 C18 C19 -1.1(14) no . . . .
C17 C18 C19 S1 -172.6(7) no . . . .
C17 C18 C19 C14 0.3(13) no . . . .
P1 C20 C21 S3 -4.3(11) no . . . .
P1 C20 C21 C22 171.7(5) no . . . .
P1 C20 C25 S2 3.3(10) no . . . .
P1 C20 C25 C24 -172.5(5) no . . . .
C21 C20 C25 S2 178.4(7) no . . . .
C21 C20 C25 C24 2.7(12) no . . . .
C25 C20 C21 S3 -179.5(7) no . . . .
C25 C20 C21 C22 -3.5(12) no . . . .
S3 C21 C22 C23 177.0(7) no . . . .
C20 C21 C22 C23 0.7(14) no . . . .
C21 C22 C23 C24 3.1(18) no . . . .
C22 C23 C24 C25 -3.8(18) no . . . .
C23 C24 C25 S2 -175.2(9) no . . . .
C23 C24 C25 C20 0.9(14) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Au1 O1 3.350(8) no . .
Au1 O2 3.320(7) no . .
S1 P1 3.232(3) no . .
S2 P1 3.285(3) no . .
S3 P1 3.280(3) no . .
O1 N2 3.381(9) no . .
O1 C2 3.566(11) no . .
O1 C6 2.870(14) no . .
O1 C7 3.042(14) no . .
O2 N1 3.378(9) no . .
O2 C3 3.554(11) no . .
O2 C4 3.013(13) no . .
O2 C5 2.917(15) no . .
N1 C4 3.209(12) no . .
N2 C7 3.190(13) no . .
C1 C4 3.199(13) no . .
C1 C6 3.576(13) no . .
C1 C7 3.192(14) no . .
C4 C6 2.930(15) no . .
C5 C6 3.557(15) no . .
C5 C7 2.924(15) no . .
C8 C11 2.771(15) no . .
C8 C19 3.130(10) no . .
C8 C21 3.159(12) no . .
C9 C12 2.795(13) no . .
C9 C14 3.149(10) no . .
C10 C13 2.787(13) no . .
C13 C20 3.158(13) no . .
C14 C17 2.784(10) no . .
C14 C25 3.124(10) no . .
C15 C18 2.785(11) no . .
C15 C20 3.146(10) no . .
C16 C19 2.792(12) no . .
C20 C23 2.748(15) no . .
C21 C24 2.779(14) no . .
C22 C25 2.765(12) no . .
Cl2 Cl2 3.597(5) no . 7_455
Cl3 S3 3.275(7) no . 2_655
S3 Cl3 3.275(7) no . 2_655
O1 C16 3.317(11) no . 5_545
O1 C23 3.370(15) no . 6_545
O1 C24 3.246(13) no . 6_545
O2 C7 3.504(12) no . 7_555
O2 C11 3.497(16) no . 6_555
O2 C12 3.473(14) no . 6_555
O2 C26 3.072(12) no . 5_555
C7 O2 3.504(12) no . 7_555
C8 C24 3.582(13) no . 6_545
C9 C23 3.522(16) no . 6_545
C10 C10 3.453(16) no . 2_555
C11 O2 3.497(16) no . 6_545
C12 O2 3.473(14) no . 6_545
C12 C25 3.580(15) no . 6_545
C13 C24 3.525(14) no . 6_545
C16 O1 3.317(11) no . 5_455
C17 C21 3.483(13) no . 2_555
C21 C17 3.483(13) no . 2_555
C23 O1 3.370(15) no . 6_555
C23 C9 3.522(16) no . 6_555
C24 O1 3.246(13) no . 6_555
C24 C8 3.582(13) no . 6_555
C24 C13 3.525(14) no . 6_555
C25 C12 3.580(15) no . 6_555
C26 O2 3.072(12) no . 5_445
S1 H13 2.7951 no . .
S1 H18 2.7747 no . .
S2 H16 2.7640 no . .
S2 H21 2.7442 no . .
S3 H15 2.7660 no . .
S3 H19 2.7921 no . .
O1 H7 3.0316 no . .
O1 H9 2.6236 no . .
O1 H11 2.8616 no . .
O1 H12 3.2449 no . .
O2 H1 3.3800 no . .
O2 H2 2.6758 no . .
O2 H4 2.7894 no . .
O2 H6 2.8510 no . .
N1 H1 2.9616 no . .
N1 H7 2.6717 no . .
N1 H8 3.3246 no . .
N1 H9 2.6883 no . .
N1 H10 3.2606 no . .
N1 H11 2.6814 no . .
N1 H12 2.5584 no . .
N2 H1 2.6606 no . .
N2 H2 2.5298 no . .
N2 H3 3.2714 no . .
N2 H4 2.7985 no . .
N2 H5 3.3695 no . .
N2 H6 2.4963 no . .
N2 H12 2.9760 no . .
C1 H1 3.0526 no . .
C1 H2 3.4863 no . .
C1 H6 3.4819 no . .
C1 H12 2.9758 no . .
C2 H7 2.7415 no . .
C2 H8 2.8427 no . .
C2 H9 3.4012 no . .
C2 H10 2.7847 no . .
C2 H11 3.4060 no . .
C2 H12 2.7938 no . .
C3 H1 2.6999 no . .
C3 H2 3.3889 no . .
C3 H3 2.9586 no . .
C3 H4 3.4159 no . .
C3 H5 2.8374 no . .
C3 H6 2.7260 no . .
C4 H4 2.6002 no . .
C4 H5 2.9041 no . .
C4 H6 3.2530 no . .
C4 H7 2.5795 no . .
C4 H8 3.1110 no . .
C5 H1 3.3348 no . .
C5 H2 2.7279 no . .
C5 H3 2.6316 no . .
C5 H8 3.4249 no . .
C5 H10 2.6568 no . .
C5 H12 3.0063 no . .
C6 H1 2.7883 no . .
C6 H3 2.9015 no . .
C6 H5 3.4609 no . .
C6 H10 2.7832 no . .
C6 H11 2.6587 no . .
C6 H12 3.3738 no . .
C7 H5 2.9796 no . .
C7 H6 2.6254 no . .
C7 H7 3.3682 no . .
C7 H8 2.7644 no . .
C7 H9 2.6962 no . .
C8 H13 3.2615 no . .
C8 H15 3.2542 no . .
C9 H14 3.2122 no . .
C10 H15 3.2436 no . .
C12 H13 3.2174 no . .
C13 H14 3.2503 no . .
C14 H16 3.2793 no . .
C14 H18 3.2946 no . .
C15 H17 3.2035 no . .
C16 H18 3.2657 no . .
C18 H16 3.2585 no . .
C19 H17 3.2272 no . .
C20 H19 3.2650 no . .
C20 H21 3.2619 no . .
C21 H20 3.2211 no . .
C22 H21 3.2176 no . .
C24 H19 3.2084 no . .
C25 H20 3.1821 no . .
H1 H4 3.5198 no . .
H1 H7 2.1855 no . .
H1 H8 3.1863 no . .
H1 H9 3.5921 no . .
H2 H4 2.4878 no . .
H2 H5 3.2735 no . .
H2 H6 3.4501 no . .
H2 H7 3.5157 no . .
H3 H4 2.7278 no . .
H3 H5 2.7157 no . .
H3 H6 3.5167 no . .
H3 H7 2.5738 no . .
H3 H8 2.7994 no . .
H5 H8 3.0783 no . .
H5 H10 2.4365 no . .
H5 H12 3.2705 no . .
H6 H10 2.4205 no . .
H6 H11 3.5812 no . .
H6 H12 2.4325 no . .
H7 H11 3.5329 no . .
H8 H10 2.6610 no . .
H8 H11 2.9449 no . .
H9 H10 3.0476 no . .
H9 H11 2.4551 no . .
H9 H12 3.5428 no . .
H13 H14 2.2445 no . .
H14 H15 2.3359 no . .
H16 H17 2.2862 no . .
H17 H18 2.3187 no . .
H19 H20 2.2916 no . .
H20 H21 2.2489 no . .
Au1 H6 2.8964 no . 7_555
Au1 H14 3.1071 no . 6_555
Au1 H20 3.2767 no . 6_545
Au1 H21 3.2565 no . 6_545
Cl1 H3 2.9998 no . 7_555
Cl1 H4 2.8572 no . 5_445
Cl1 H18 3.1301 no . .
Cl1 H19 3.0964 no . 8_454
Cl1 H20 3.0786 no . 8_454
Cl2 H11 3.2969 no . 3_555
Cl2 H17 3.4448 no . .
Cl2 H17 3.1755 no . 7_455
Cl2 H18 3.1950 no . .
Cl2 H19 3.5501 no . 8_454
Cl3 H1 3.2169 no . .
Cl3 H7 3.2143 no . .
Cl3 H13 3.0368 no . 5_555
Cl3 H14 3.2860 no . 5_555
Cl3 H21 3.2570 no . 5_545
S1 H2 3.0692 no . 5_445
S1 H20 3.5303 no . 6_545
S2 H9 3.5309 no . 5_455
S2 H10 3.4433 no . 7_555
S2 H15 3.3689 no . 6_555
S2 H24 3.3355 no . 6_555
S3 H7 3.2491 no . 2_655
O1 H16 2.4037 no . 5_545
O1 H20 3.1484 no . 6_545
O1 H21 2.8703 no . 6_545
O1 H22 2.7792 no . 3_555
O1 H24 2.7476 no . 2_655
O2 H6 3.2630 no . 7_555
O2 H12 2.5504 no . 7_555
O2 H14 2.9076 no . 6_555
O2 H15 2.9149 no . 6_555
O2 H22 3.2297 no . 5_555
O2 H23 2.2419 no . 5_555
N1 H16 3.5855 no . 5_545
N1 H22 3.0082 no . 3_555
N1 H24 3.2796 no . 2_655
N2 H6 3.5536 no . 7_555
N2 H14 3.1424 no . 6_555
N2 H23 3.4396 no . 5_555
C1 H6 3.3678 no . 7_555
C1 H14 3.2317 no . 6_555
C1 H22 3.2649 no . 3_555
C4 H19 3.4838 no . 2_655
C6 H10 3.5492 no . 3_655
C6 H11 3.0701 no . 3_655
C7 H8 3.4602 no . 3_655
C7 H9 3.1429 no . 3_655
C7 H22 3.2954 no . 3_555
C7 H23 3.2913 no . 3_555
C8 H20 3.5930 no . 6_545
C8 H21 3.3563 no . 6_545
C9 H20 3.3650 no . 6_545
C10 H13 3.0804 no . 2_555
C12 H18 3.2721 no . 2_555
C12 H23 3.3225 no . 2_555
C13 H18 3.1449 no . 2_555
C13 H21 3.2592 no . 6_545
C14 H5 3.1966 no . 7_555
C15 H5 3.3503 no . 7_555
C15 H10 3.4296 no . 7_555
C16 H5 3.4232 no . 7_555
C16 H9 3.5816 no . 5_455
C16 H10 3.5029 no . 7_555
C17 H5 3.3219 no . 7_555
C18 H5 3.1934 no . 7_555
C19 H5 3.1070 no . 7_555
C20 H17 3.5842 no . 2_555
C21 H17 3.1143 no . 2_555
C22 H3 3.4774 no . 2_655
C22 H17 2.9938 no . 2_555
C23 H17 3.3476 no . 2_555
C23 H22 3.1457 no . 8_555
C24 H16 3.3648 no . 2_555
C26 H4 3.2969 no . 5_445
C26 H11 3.3897 no . 3_555
C26 H12 3.0499 no . 3_555
C26 H15 3.4974 no . 2_555
C26 H18 3.2851 no . .
C26 H19 3.5948 no . 8_454
C26 H20 3.1077 no . 8_454
C27 H21 3.5311 no . 5_545
C27 H21 3.5311 no . 6_545
H1 Cl3 3.2169 no . .
H1 H13 3.1350 no . 5_555
H1 H14 3.2810 no . 6_555
H1 H19 3.4791 no . 2_655
H2 S1 3.0692 no . 5_555
H2 H13 3.5426 no . 5_555
H2 H14 3.2038 no . 6_555
H2 H23 3.4486 no . 5_555
H3 Cl1 2.9998 no . 7_555
H3 C22 3.4774 no . 2_655
H3 H19 2.6977 no . 2_655
H4 Cl1 2.8572 no . 5_555
H4 C26 3.2969 no . 5_555
H4 H22 3.3305 no . 5_555
H4 H23 3.1625 no . 5_555
H5 C14 3.1966 no . 7_555
H5 C15 3.3503 no . 7_555
H5 C16 3.4232 no . 7_555
H5 C17 3.3219 no . 7_555
H5 C18 3.1934 no . 7_555
H5 C19 3.1070 no . 7_555
H6 Au1 2.8964 no . 7_555
H6 O2 3.2630 no . 7_555
H6 N2 3.5536 no . 7_555
H6 C1 3.3678 no . 7_555
H7 Cl3 3.2143 no . .
H7 S3 3.2491 no . 2_655
H7 H24 3.0931 no . 2_655
H8 C7 3.4602 no . 3_655
H8 H9 3.5875 no . 3_655
H8 H10 3.5064 no . 3_655
H8 H11 2.6182 no . 3_655
H9 S2 3.5309 no . 5_545
H9 C7 3.1429 no . 3_655
H9 C16 3.5816 no . 5_545
H9 H8 3.5875 no . 3_655
H9 H9 3.5860 no . 3_655
H9 H10 2.7604 no . 3_655
H9 H11 2.6517 no . 3_655
H9 H16 2.9672 no . 5_545
H9 H24 3.5339 no . 2_655
H10 S2 3.4433 no . 7_555
H10 C6 3.5492 no . 3_655
H10 C15 3.4296 no . 7_555
H10 C16 3.5029 no . 7_555
H10 H8 3.5064 no . 3_655
H10 H9 2.7604 no . 3_655
H10 H16 3.5984 no . 7_555
H11 Cl2 3.2969 no . 3_555
H11 C6 3.0701 no . 3_655
H11 C26 3.3897 no . 3_555
H11 H8 2.6182 no . 3_655
H11 H9 2.6517 no . 3_655
H11 H22 3.0731 no . 3_555
H11 H23 3.2098 no . 3_555
H12 O2 2.5504 no . 7_555
H12 C26 3.0499 no . 3_555
H12 H15 3.0872 no . 4_554
H12 H22 2.7933 no . 3_555
H12 H23 2.5389 no . 3_555
H13 Cl3 3.0368 no . 5_445
H13 C10 3.0804 no . 2_555
H13 H1 3.1350 no . 5_445
H13 H2 3.5426 no . 5_445
H13 H13 2.6163 no . 2_555
H14 Au1 3.1071 no . 6_545
H14 Cl3 3.2860 no . 5_445
H14 O2 2.9076 no . 6_545
H14 N2 3.1424 no . 6_545
H14 C1 3.2317 no . 6_545
H14 H1 3.2810 no . 6_545
H14 H2 3.2038 no . 6_545
H15 S2 3.3689 no . 6_545
H15 O2 2.9149 no . 6_545
H15 C26 3.4974 no . 2_555
H15 H12 3.0872 no . 4_555
H15 H18 3.4232 no . 2_555
H15 H23 2.6627 no . 2_555
H16 O1 2.4037 no . 5_455
H16 N1 3.5855 no . 5_455
H16 C24 3.3648 no . 2_555
H16 H9 2.9672 no . 5_455
H16 H10 3.5984 no . 7_555
H16 H21 3.4509 no . 2_555
H16 H24 3.1229 no . 6_555
H17 Cl2 3.4448 no . .
H17 Cl2 3.1755 no . 7_455
H17 C20 3.5842 no . 2_555
H17 C21 3.1143 no . 2_555
H17 C22 2.9938 no . 2_555
H17 C23 3.3476 no . 2_555
H17 H19 3.2418 no . 2_555
H18 Cl1 3.1301 no . .
H18 Cl2 3.1950 no . .
H18 C12 3.2721 no . 2_555
H18 C13 3.1449 no . 2_555
H18 C26 3.2851 no . .
H18 H15 3.4232 no . 2_555
H18 H23 3.1538 no . .
H19 Cl1 3.0964 no . 8_555
H19 Cl2 3.5501 no . 8_555
H19 C4 3.4838 no . 2_655
H19 C26 3.5948 no . 8_555
H19 H1 3.4791 no . 2_655
H19 H3 2.6977 no . 2_655
H19 H17 3.2418 no . 2_555
H19 H22 3.5081 no . 8_555
H20 Au1 3.2767 no . 6_555
H20 Cl1 3.0786 no . 8_555
H20 S1 3.5303 no . 6_555
H20 O1 3.1484 no . 6_555
H20 C8 3.5930 no . 6_555
H20 C9 3.3650 no . 6_555
H20 C26 3.1077 no . 8_555
H20 H22 2.4800 no . 8_555
H21 Au1 3.2565 no . 6_555
H21 Cl3 3.2570 no . 5_455
H21 O1 2.8703 no . 6_555
H21 C8 3.3563 no . 6_555
H21 C13 3.2592 no . 6_555
H21 C27 3.5311 no . 5_455
H21 H16 3.4509 no . 2_555
H21 H24 3.0781 no . 5_455
H22 O1 2.7792 no . 3_555
H22 O2 3.2297 no . 5_445
H22 N1 3.0082 no . 3_555
H22 C1 3.2649 no . 3_555
H22 C7 3.2954 no . 3_555
H22 C23 3.1457 no . 8_454
H22 H4 3.3305 no . 5_445
H22 H11 3.0731 no . 3_555
H22 H12 2.7933 no . 3_555
H22 H19 3.5081 no . 8_454
H22 H20 2.4800 no . 8_454
H23 O2 2.2419 no . 5_445
H23 N2 3.4396 no . 5_445
H23 C7 3.2913 no . 3_555
H23 C12 3.3225 no . 2_555
H23 H2 3.4486 no . 5_445
H23 H4 3.1625 no . 5_445
H23 H11 3.2098 no . 3_555
H23 H12 2.5389 no . 3_555
H23 H15 2.6627 no . 2_555
H23 H18 3.1538 no . .
H24 S2 3.3355 no . 6_545
H24 O1 2.7476 no . 2_655
H24 N1 3.2796 no . 2_655
H24 H7 3.0931 no . 2_655
H24 H9 3.5339 no . 2_655
H24 H16 3.1229 no . 6_545
H24 H21 3.0781 no . 5_545

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_NN-Au-FcPPh2
_database_code_depnum_ccdc_archive 'CCDC 1505635'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C29 H31 Au Fe N2 O2 P'
_chemical_formula_moiety         'C29 H31 Au Fe N2 O2 P'
_chemical_formula_weight         723.36
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.268(6)
_cell_length_b                   19.898(9)
_cell_length_c                   13.147(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.666(7)
_cell_angle_gamma                90.0000
_cell_volume                     2679(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7919
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420.00
_exptl_absorpt_coefficient_mu    6.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_T_max  0.577

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            26872
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         3.278
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6094
_reflns_number_gt                5399
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0710
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6094
_refine_ls_number_parameters     325
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0395P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         1.78
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.62281(2) 0.51952(2) 0.75003(2) 0.02864(6) Uani 1 1 d . . . . .
Fe2 Fe 0.52075(4) 0.31860(2) 0.61683(4) 0.03169(11) Uani 1 1 d . . . . .
P1 P 0.42411(8) 0.46877(4) 0.67839(7) 0.02522(16) Uani 1 1 d . . . . .
O2 O 0.7201(2) 0.67637(12) 0.8235(2) 0.0422(6) Uani 1 1 d . . . . .
O4 O 0.9392(3) 0.48047(12) 0.8255(3) 0.0510(7) Uani 1 1 d . . . . .
N5 N 0.8108(3) 0.63468(13) 0.8313(2) 0.0301(6) Uani 1 1 d . . . . .
N6 N 0.9141(3) 0.54300(15) 0.8325(2) 0.0351(6) Uani 1 1 d . . . . .
C1 C 0.4082(3) 0.40113(15) 0.5850(2) 0.0280(6) Uani 1 1 d . . . . .
C2 C 0.4752(4) 0.39950(18) 0.5137(3) 0.0408(8) Uani 1 1 d . . . . .
H2A H 0.5378 0.4341 0.5102 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4373(5) 0.3404(2) 0.4492(3) 0.0549(11) Uani 1 1 d . . . . .
H3 H 0.4703 0.3252 0.3932 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3503(4) 0.3055(2) 0.4792(3) 0.0568(11) Uani 1 1 d . . . . .
H4A H 0.3099 0.2611 0.4479 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3304(3) 0.34154(18) 0.5631(3) 0.0420(8) Uani 1 1 d . . . . .
H5 H 0.2718 0.3283 0.5996 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6779(7) 0.3264(3) 0.7637(6) 0.110(3) Uani 1 1 d . . . . .
H6 H 0.7125 0.3689 0.8065 0.132 Uiso 1 1 calc R U . . .
C7 C 0.7140(4) 0.2993(4) 0.6820(6) 0.102(2) Uani 1 1 d . . . . .
H7 H 0.7800 0.3172 0.6565 0.123 Uiso 1 1 calc R U . . .
C8 C 0.6405(4) 0.2384(2) 0.6478(4) 0.0609(12) Uani 1 1 d . . . . .
H8 H 0.6433 0.2059 0.5909 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5669(5) 0.2326(2) 0.7054(4) 0.0661(13) Uani 1 1 d . . . . .
H9 H 0.5045 0.1949 0.6967 0.079 Uiso 1 1 calc R U . . .
C10 C 0.5889(7) 0.2839(4) 0.7760(4) 0.093(2) Uani 1 1 d . . . . .
H10 H 0.5463 0.2907 0.8284 0.112 Uiso 1 1 calc R U . . .
C11 C 0.2947(3) 0.52708(15) 0.5962(3) 0.0269(6) Uani 1 1 d . . . . .
C12 C 0.2063(4) 0.51245(19) 0.4884(3) 0.0442(9) Uani 1 1 d . . . . .
H12 H 0.2110 0.4707 0.4552 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1104(4) 0.5590(2) 0.4283(3) 0.0533(10) Uani 1 1 d . . . . .
H13 H 0.0496 0.5491 0.3541 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1037(4) 0.61856(19) 0.4757(3) 0.0472(9) Uani 1 1 d . . . . .
H14 H 0.0358 0.6494 0.4358 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1942(4) 0.63469(18) 0.5809(3) 0.0456(9) Uani 1 1 d . . . . .
H15 H 0.1909 0.6772 0.6126 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2901(4) 0.58901(16) 0.6405(3) 0.0379(8) Uani 1 1 d . . . . .
H16 H 0.3535 0.6005 0.7130 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3768(3) 0.43740(15) 0.7848(3) 0.0288(6) Uani 1 1 d . . . . .
C18 C 0.4696(4) 0.43203(18) 0.8941(3) 0.0397(8) Uani 1 1 d . . . . .
H18 H 0.5573 0.4449 0.9124 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4351(5) 0.4080(2) 0.9771(3) 0.0520(10) Uani 1 1 d . . . . .
H19 H 0.4990 0.4040 1.0520 0.062 Uiso 1 1 calc R U . . .
C20 C 0.3082(5) 0.38993(19) 0.9503(3) 0.0492(10) Uani 1 1 d . . . . .
H20 H 0.2847 0.3732 1.0070 0.059 Uiso 1 1 calc R U . . .
C21 C 0.2135(4) 0.3957(2) 0.8414(4) 0.0511(10) Uani 1 1 d . . . . .
H21 H 0.1255 0.3835 0.8235 0.061 Uiso 1 1 calc R U . . .
C22 C 0.2488(3) 0.41945(19) 0.7598(3) 0.0405(8) Uani 1 1 d . . . . .
H22 H 0.1845 0.4236 0.6851 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7956(3) 0.56852(16) 0.8107(3) 0.0307(7) Uani 1 1 d . . . . .
C24 C 0.9493(3) 0.65764(17) 0.8763(3) 0.0372(8) Uani 1 1 d . . . . .
C25 C 1.0182(3) 0.59462(19) 0.8577(3) 0.0392(8) Uani 1 1 d . . . . .
C26 C 0.9541(5) 0.7204(2) 0.8125(4) 0.0678(13) Uani 1 1 d . . . . .
H26A H 1.0444 0.7366 0.8405 0.081 Uiso 1 1 calc R U . . .
H26B H 0.9221 0.7098 0.7327 0.081 Uiso 1 1 calc R U . . .
H26C H 0.8990 0.7553 0.8232 0.081 Uiso 1 1 calc R U . . .
C27 C 0.9894(4) 0.6750(2) 0.9990(3) 0.0621(12) Uani 1 1 d . . . . .
H27A H 1.0803 0.6904 1.0321 0.075 Uiso 1 1 calc R U . . .
H27B H 0.9328 0.7107 1.0049 0.075 Uiso 1 1 calc R U . . .
H27C H 0.9810 0.6350 1.0391 0.075 Uiso 1 1 calc R U . . .
C28 C 1.0454(5) 0.5991(3) 0.7533(4) 0.0736(15) Uani 1 1 d . . . . .
H28A H 1.1137 0.6326 0.7653 0.088 Uiso 1 1 calc R U . . .
H28B H 1.0745 0.5552 0.7386 0.088 Uiso 1 1 calc R U . . .
H28C H 0.9654 0.6124 0.6890 0.088 Uiso 1 1 calc R U . . .
C29 C 1.1410(4) 0.5727(2) 0.9560(4) 0.0634(12) Uani 1 1 d . . . . .
H29A H 1.2087 0.6070 0.9717 0.076 Uiso 1 1 calc R U . . .
H29B H 1.1224 0.5667 1.0219 0.076 Uiso 1 1 calc R U . . .
H29C H 1.1716 0.5301 0.9381 0.076 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# 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 C23 2.020(3) . ?
Au1 P1 2.2714(12) . ?
Fe2 C6 2.009(5) . ?
Fe2 C1 2.010(3) . ?
Fe2 C5 2.011(4) . ?
Fe2 C9 2.013(4) . ?
Fe2 C7 2.017(4) . ?
Fe2 C8 2.018(4) . ?
Fe2 C10 2.026(5) . ?
Fe2 C2 2.028(3) . ?
Fe2 C4 2.032(4) . ?
Fe2 C3 2.050(4) . ?
P1 C1 1.780(3) . ?
P1 C17 1.804(3) . ?
P1 C11 1.824(3) . ?
O2 N5 1.286(3) . ?
O4 N6 1.288(4) . ?
N5 C23 1.341(4) . ?
N5 C24 1.492(4) . ?
N6 C23 1.343(4) . ?
N6 C25 1.489(4) . ?
C1 C2 1.429(5) . ?
C1 C5 1.430(5) . ?
C2 C3 1.409(5) . ?
C2 H2A 1.0000 . ?
C3 C4 1.387(6) . ?
C3 H3 1.0000 . ?
C4 C5 1.410(5) . ?
C4 H4A 1.0000 . ?
C5 H5 1.0000 . ?
C6 C10 1.373(10) . ?
C6 C7 1.405(9) . ?
C6 H6 1.0000 . ?
C7 C8 1.430(8) . ?
C7 H7 1.0000 . ?
C8 C9 1.341(6) . ?
C8 H8 1.0000 . ?
C9 C10 1.332(8) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C16 1.373(4) . ?
C11 C12 1.381(5) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.355(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 C22 1.385(5) . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C26 1.517(5) . ?
C24 C27 1.522(5) . ?
C24 C25 1.547(5) . ?
C25 C29 1.511(5) . ?
C25 C28 1.529(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Au1 P1 177.46(9) . . ?
C6 Fe2 C1 111.3(2) . . ?
C6 Fe2 C5 134.7(3) . . ?
C1 Fe2 C5 41.69(13) . . ?
C6 Fe2 C9 66.3(2) . . ?
C1 Fe2 C9 143.47(17) . . ?
C5 Fe2 C9 112.10(18) . . ?
C6 Fe2 C7 40.9(3) . . ?
C1 Fe2 C7 136.1(2) . . ?
C5 Fe2 C7 175.5(3) . . ?
C9 Fe2 C7 67.6(2) . . ?
C6 Fe2 C8 67.7(2) . . ?
C1 Fe2 C8 177.25(17) . . ?
C5 Fe2 C8 140.84(18) . . ?
C9 Fe2 C8 38.86(17) . . ?
C7 Fe2 C8 41.5(2) . . ?
C6 Fe2 C10 39.8(3) . . ?
C1 Fe2 C10 115.32(19) . . ?
C5 Fe2 C10 109.2(2) . . ?
C9 Fe2 C10 38.5(2) . . ?
C7 Fe2 C10 67.6(3) . . ?
C8 Fe2 C10 65.7(2) . . ?
C6 Fe2 C2 117.2(2) . . ?
C1 Fe2 C2 41.46(13) . . ?
C5 Fe2 C2 69.50(16) . . ?
C9 Fe2 C2 173.79(18) . . ?
C7 Fe2 C2 111.27(19) . . ?
C8 Fe2 C2 136.39(17) . . ?
C10 Fe2 C2 147.4(2) . . ?
C6 Fe2 C4 172.9(3) . . ?
C1 Fe2 C4 68.88(14) . . ?
C5 Fe2 C4 40.81(15) . . ?
C9 Fe2 C4 109.0(2) . . ?
C7 Fe2 C4 143.7(3) . . ?
C8 Fe2 C4 112.45(18) . . ?
C10 Fe2 C4 133.3(3) . . ?
C2 Fe2 C4 67.99(17) . . ?
C6 Fe2 C3 147.4(3) . . ?
C1 Fe2 C3 68.73(14) . . ?
C5 Fe2 C3 68.35(17) . . ?
C9 Fe2 C3 133.9(2) . . ?
C7 Fe2 C3 115.3(2) . . ?
C8 Fe2 C3 110.62(17) . . ?
C10 Fe2 C3 171.5(3) . . ?
C2 Fe2 C3 40.41(15) . . ?
C4 Fe2 C3 39.72(18) . . ?
C1 P1 C17 107.20(15) . . ?
C1 P1 C11 104.29(14) . . ?
C17 P1 C11 104.93(15) . . ?
C1 P1 Au1 114.87(11) . . ?
C17 P1 Au1 113.05(11) . . ?
C11 P1 Au1 111.66(11) . . ?
O2 N5 C23 126.0(3) . . ?
O2 N5 C24 119.9(3) . . ?
C23 N5 C24 113.9(3) . . ?
O4 N6 C23 125.3(3) . . ?
O4 N6 C25 120.4(3) . . ?
C23 N6 C25 114.1(3) . . ?
C2 C1 C5 107.2(3) . . ?
C2 C1 P1 122.8(3) . . ?
C5 C1 P1 130.0(3) . . ?
C2 C1 Fe2 69.97(18) . . ?
C5 C1 Fe2 69.20(19) . . ?
P1 C1 Fe2 126.97(16) . . ?
C3 C2 C1 107.7(3) . . ?
C3 C2 Fe2 70.6(2) . . ?
C1 C2 Fe2 68.57(18) . . ?
C3 C2 H2A 126.2 . . ?
C1 C2 H2A 126.2 . . ?
Fe2 C2 H2A 126.2 . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 Fe2 69.5(2) . . ?
C2 C3 Fe2 68.97(19) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe2 C3 H3 125.7 . . ?
C3 C4 C5 109.3(3) . . ?
C3 C4 Fe2 70.8(2) . . ?
C5 C4 Fe2 68.8(2) . . ?
C3 C4 H4A 125.3 . . ?
C5 C4 H4A 125.3 . . ?
Fe2 C4 H4A 125.3 . . ?
C4 C5 C1 107.2(3) . . ?
C4 C5 Fe2 70.4(2) . . ?
C1 C5 Fe2 69.11(18) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe2 C5 H5 126.4 . . ?
C10 C6 C7 108.1(5) . . ?
C10 C6 Fe2 70.8(3) . . ?
C7 C6 Fe2 69.9(3) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe2 C6 H6 125.9 . . ?
C6 C7 C8 104.6(5) . . ?
C6 C7 Fe2 69.3(3) . . ?
C8 C7 Fe2 69.3(2) . . ?
C6 C7 H7 127.7 . . ?
C8 C7 H7 127.7 . . ?
Fe2 C7 H7 127.7 . . ?
C9 C8 C7 108.0(5) . . ?
C9 C8 Fe2 70.4(2) . . ?
C7 C8 Fe2 69.2(2) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe2 C8 H8 126.0 . . ?
C10 C9 C8 110.4(5) . . ?
C10 C9 Fe2 71.3(3) . . ?
C8 C9 Fe2 70.8(2) . . ?
C10 C9 H9 124.8 . . ?
C8 C9 H9 124.8 . . ?
Fe2 C9 H9 124.8 . . ?
C9 C10 C6 108.9(6) . . ?
C9 C10 Fe2 70.2(3) . . ?
C6 C10 Fe2 69.4(3) . . ?
C9 C10 H10 125.6 . . ?
C6 C10 H10 125.6 . . ?
Fe2 C10 H10 125.6 . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 P1 118.8(3) . . ?
C12 C11 P1 122.0(2) . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.6(3) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C22 119.2(3) . . ?
C18 C17 P1 119.5(3) . . ?
C22 C17 P1 121.4(3) . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 119.0(4) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C17 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
N5 C23 N6 107.2(3) . . ?
N5 C23 Au1 125.1(2) . . ?
N6 C23 Au1 127.6(2) . . ?
N5 C24 C26 107.8(3) . . ?
N5 C24 C27 106.8(3) . . ?
C26 C24 C27 109.6(3) . . ?
N5 C24 C25 101.5(2) . . ?
C26 C24 C25 116.3(3) . . ?
C27 C24 C25 113.9(3) . . ?
N6 C25 C29 110.3(3) . . ?
N6 C25 C28 106.0(3) . . ?
C29 C25 C28 109.2(4) . . ?
N6 C25 C24 101.2(3) . . ?
C29 C25 C24 116.1(3) . . ?
C28 C25 C24 113.3(4) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C17 P1 C1 C2 -158.9(3) . . . . ?
C11 P1 C1 C2 90.2(3) . . . . ?
Au1 P1 C1 C2 -32.3(3) . . . . ?
C17 P1 C1 C5 22.6(3) . . . . ?
C11 P1 C1 C5 -88.3(3) . . . . ?
Au1 P1 C1 C5 149.1(3) . . . . ?
C17 P1 C1 Fe2 -70.3(2) . . . . ?
C11 P1 C1 Fe2 178.73(19) . . . . ?
Au1 P1 C1 Fe2 56.2(2) . . . . ?
C5 C1 C2 C3 0.6(4) . . . . ?
P1 C1 C2 C3 -178.2(2) . . . . ?
Fe2 C1 C2 C3 60.0(2) . . . . ?
C5 C1 C2 Fe2 -59.4(2) . . . . ?
P1 C1 C2 Fe2 121.8(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
Fe2 C2 C3 C4 58.3(3) . . . . ?
C1 C2 C3 Fe2 -58.8(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
Fe2 C3 C4 C5 58.1(3) . . . . ?
C2 C3 C4 Fe2 -58.0(3) . . . . ?
C3 C4 C5 C1 0.2(4) . . . . ?
Fe2 C4 C5 C1 59.6(2) . . . . ?
C3 C4 C5 Fe2 -59.4(3) . . . . ?
C2 C1 C5 C4 -0.5(4) . . . . ?
P1 C1 C5 C4 178.2(3) . . . . ?
Fe2 C1 C5 C4 -60.4(2) . . . . ?
C2 C1 C5 Fe2 59.9(2) . . . . ?
P1 C1 C5 Fe2 -121.4(3) . . . . ?
C10 C6 C7 C8 0.0(5) . . . . ?
Fe2 C6 C7 C8 -60.7(3) . . . . ?
C10 C6 C7 Fe2 60.7(4) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
Fe2 C7 C8 C9 -59.9(3) . . . . ?
C6 C7 C8 Fe2 60.7(3) . . . . ?
C7 C8 C9 C10 -1.4(5) . . . . ?
Fe2 C8 C9 C10 -60.5(3) . . . . ?
C7 C8 C9 Fe2 59.1(3) . . . . ?
C8 C9 C10 C6 1.4(6) . . . . ?
Fe2 C9 C10 C6 -58.8(4) . . . . ?
C8 C9 C10 Fe2 60.2(3) . . . . ?
C7 C6 C10 C9 -0.8(6) . . . . ?
Fe2 C6 C10 C9 59.3(4) . . . . ?
C7 C6 C10 Fe2 -60.1(4) . . . . ?
C1 P1 C11 C16 -172.4(3) . . . . ?
C17 P1 C11 C16 75.0(3) . . . . ?
Au1 P1 C11 C16 -47.8(3) . . . . ?
C1 P1 C11 C12 3.6(3) . . . . ?
C17 P1 C11 C12 -109.0(3) . . . . ?
Au1 P1 C11 C12 128.2(3) . . . . ?
C16 C11 C12 C13 -3.1(6) . . . . ?
P1 C11 C12 C13 -179.0(3) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C15 2.8(7) . . . . ?
C13 C14 C15 C16 -2.3(6) . . . . ?
C12 C11 C16 C15 3.6(6) . . . . ?
P1 C11 C16 C15 179.7(3) . . . . ?
C14 C15 C16 C11 -0.9(6) . . . . ?
C1 P1 C17 C18 113.2(3) . . . . ?
C11 P1 C17 C18 -136.3(3) . . . . ?
Au1 P1 C17 C18 -14.4(3) . . . . ?
C1 P1 C17 C22 -67.8(3) . . . . ?
C11 P1 C17 C22 42.7(3) . . . . ?
Au1 P1 C17 C22 164.6(2) . . . . ?
C22 C17 C18 C19 1.0(5) . . . . ?
P1 C17 C18 C19 -180.0(3) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C17 0.0(6) . . . . ?
C18 C17 C22 C21 -0.8(5) . . . . ?
P1 C17 C22 C21 -179.8(3) . . . . ?
O2 N5 C23 N6 -177.8(3) . . . . ?
C24 N5 C23 N6 -3.2(4) . . . . ?
O2 N5 C23 Au1 5.2(4) . . . . ?
C24 N5 C23 Au1 179.8(2) . . . . ?
O4 N6 C23 N5 177.8(3) . . . . ?
C25 N6 C23 N5 -7.0(4) . . . . ?
O4 N6 C23 Au1 -5.2(5) . . . . ?
C25 N6 C23 Au1 169.9(2) . . . . ?
O2 N5 C24 C26 -51.2(4) . . . . ?
C23 N5 C24 C26 133.8(3) . . . . ?
O2 N5 C24 C27 66.5(4) . . . . ?
C23 N5 C24 C27 -108.4(3) . . . . ?
O2 N5 C24 C25 -174.0(3) . . . . ?
C23 N5 C24 C25 11.1(4) . . . . ?
O4 N6 C25 C29 -47.8(4) . . . . ?
C23 N6 C25 C29 136.9(3) . . . . ?
O4 N6 C25 C28 70.3(4) . . . . ?
C23 N6 C25 C28 -105.0(4) . . . . ?
O4 N6 C25 C24 -171.2(3) . . . . ?
C23 N6 C25 C24 13.4(4) . . . . ?
N5 C24 C25 N6 -13.3(3) . . . . ?
C26 C24 C25 N6 -130.0(3) . . . . ?
C27 C24 C25 N6 101.0(3) . . . . ?
N5 C24 C25 C29 -132.6(3) . . . . ?
C26 C24 C25 C29 110.7(4) . . . . ?
C27 C24 C25 C29 -18.3(5) . . . . ?
N5 C24 C25 C28 99.7(3) . . . . ?
C26 C24 C25 C28 -17.0(5) . . . . ?
C27 C24 C25 C28 -146.0(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


