# Electronic Supplementary Material (ESI) for Metallomics.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H34 F12 N4 P2'
_chemical_formula_weight         716.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.6600(5)
_cell_length_b                   19.8775(10)
_cell_length_c                   11.7276(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 130.999(3)
_cell_angle_gamma                90.00
_cell_volume                     1523.61(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8524
_cell_measurement_theta_min      6.15
_cell_measurement_theta_max      54.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9574
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Rigaku R-AXIS SPIDER Image Plate diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10629
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.47
_reflns_number_total             3398
_reflns_number_gt                2621
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0839P)²+0.6859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3398
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.45954(10) 0.33244(3) 0.45629(7) 0.0315(2) Uani 1 1 d . . .
F1 F 0.3770(3) 0.32526(8) 0.28764(19) 0.0528(5) Uani 1 1 d . . .
F2 F 0.6574(2) 0.37059(7) 0.50574(17) 0.0434(4) Uani 1 1 d . . .
F3 F 0.3430(3) 0.40202(8) 0.41372(19) 0.0535(5) Uani 1 1 d . . .
F4 F 0.2590(3) 0.29346(9) 0.4020(2) 0.0617(5) Uani 1 1 d . . .
F5 F 0.5774(3) 0.26189(7) 0.5013(2) 0.0510(4) Uani 1 1 d . . .
F6 F 0.5447(3) 0.33858(8) 0.62567(19) 0.0510(4) Uani 1 1 d . . .
N1 N 0.0947(3) 0.15776(8) 0.0808(2) 0.0249(4) Uani 1 1 d . . .
N2 N -0.1792(3) 0.14701(8) -0.15646(19) 0.0251(4) Uani 1 1 d . . .
C1 C 0.2891(3) -0.04721(10) 0.3182(2) 0.0251(4) Uani 1 1 d . . .
C2 C 0.1851(4) -0.04562(10) 0.3729(2) 0.0280(5) Uani 1 1 d . . .
C3 C 0.1208(4) 0.01617(11) 0.3842(3) 0.0313(5) Uani 1 1 d . . .
H3A H 0.0507 0.0174 0.4211 0.038 Uiso 1 1 calc R . .
C4 C 0.1555(4) 0.07643(10) 0.3433(2) 0.0280(5) Uani 1 1 d . . .
C5 C 0.2574(3) 0.07457(10) 0.2869(2) 0.0249(4) Uani 1 1 d . . .
C6 C 0.3247(3) 0.01273(10) 0.2733(2) 0.0250(4) Uani 1 1 d . . .
C7 C 0.1398(4) -0.10933(11) 0.4179(3) 0.0370(6) Uani 1 1 d . . .
H7A H 0.0681 -0.0977 0.4538 0.055 Uiso 1 1 calc R . .
H7B H 0.2685 -0.1322 0.4986 0.055 Uiso 1 1 calc R . .
H7C H 0.0536 -0.1392 0.3302 0.055 Uiso 1 1 calc R . .
C8 C 0.0810(4) 0.14169(11) 0.3595(3) 0.0353(5) Uani 1 1 d . . .
H8A H 0.0153 0.1323 0.4011 0.053 Uiso 1 1 calc R . .
H8B H -0.0179 0.1630 0.2602 0.053 Uiso 1 1 calc R . .
H8C H 0.1974 0.1720 0.4277 0.053 Uiso 1 1 calc R . .
C9 C 0.4314(4) 0.00959(11) 0.2101(3) 0.0329(5) Uani 1 1 d . . .
H9A H 0.4673 -0.0372 0.2100 0.049 Uiso 1 1 calc R . .
H9B H 0.5561 0.0369 0.2729 0.049 Uiso 1 1 calc R . .
H9C H 0.3397 0.0270 0.1064 0.049 Uiso 1 1 calc R . .
C10 C 0.2846(3) 0.14006(10) 0.2354(2) 0.0274(5) Uani 1 1 d . . .
H10A H 0.3189 0.1765 0.3063 0.033 Uiso 1 1 calc R . .
H10B H 0.3992 0.1356 0.2364 0.033 Uiso 1 1 calc R . .
C11 C -0.0243(3) 0.11409(10) -0.0329(2) 0.0270(5) Uani 1 1 d . . .
H11A H -0.0019 0.0669 -0.0266 0.032 Uiso 1 1 calc R . .
C12 C -0.1590(4) 0.21472(10) -0.1212(3) 0.0296(5) Uani 1 1 d . . .
H12A H -0.2481 0.2499 -0.1877 0.036 Uiso 1 1 calc R . .
C13 C 0.0123(4) 0.22136(10) 0.0263(3) 0.0295(5) Uani 1 1 d . . .
H13A H 0.0658 0.2622 0.0819 0.035 Uiso 1 1 calc R . .
C14 C -0.3522(3) 0.11514(10) -0.3013(2) 0.0284(5) Uani 1 1 d . . .
H14A H -0.3973 0.1447 -0.3863 0.034 Uiso 1 1 calc R . .
H14B H -0.4688 0.1093 -0.3048 0.034 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F3 1.5874(15) . ?
P1 F2 1.5947(15) . ?
P1 F4 1.6036(17) . ?
P1 F5 1.6061(15) . ?
P1 F6 1.6072(17) . ?
P1 F1 1.6087(17) . ?
N1 C11 1.338(3) . ?
N1 C13 1.385(3) . ?
N1 C10 1.485(3) . ?
N2 C11 1.333(3) . ?
N2 C12 1.385(2) . ?
N2 C14 1.481(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.416(3) . ?
C1 C14 1.518(3) 3 ?
C2 C3 1.390(3) . ?
C2 C7 1.519(3) . ?
C3 C4 1.394(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.409(3) . ?
C4 C8 1.515(3) . ?
C5 C6 1.414(3) . ?
C5 C10 1.517(3) . ?
C6 C9 1.519(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9500 . ?
C12 C13 1.357(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C1 1.518(3) 3 ?
C14 H14A 0.9900 . ?
C14 H14B 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
F3 P1 F2 90.57(9) . . ?
F3 P1 F4 89.79(10) . . ?
F2 P1 F4 178.32(10) . . ?
F3 P1 F5 179.16(10) . . ?
F2 P1 F5 89.79(9) . . ?
F4 P1 F5 89.88(9) . . ?
F3 P1 F6 90.22(9) . . ?
F2 P1 F6 90.12(9) . . ?
F4 P1 F6 91.52(10) . . ?
F5 P1 F6 89.02(9) . . ?
F3 P1 F1 90.73(9) . . ?
F2 P1 F1 89.66(9) . . ?
F4 P1 F1 88.69(10) . . ?
F5 P1 F1 90.03(9) . . ?
F6 P1 F1 179.03(10) . . ?
C11 N1 C13 107.79(18) . . ?
C11 N1 C10 125.12(17) . . ?
C13 N1 C10 127.05(17) . . ?
C11 N2 C12 108.21(17) . . ?
C11 N2 C14 125.20(17) . . ?
C12 N2 C14 126.37(17) . . ?
C2 C1 C6 120.74(18) . . ?
C2 C1 C14 118.20(18) . 3 ?
C6 C1 C14 120.98(19) . 3 ?
C3 C2 C1 118.65(19) . . ?
C3 C2 C7 119.5(2) . . ?
C1 C2 C7 121.85(19) . . ?
C2 C3 C4 122.4(2) . . ?
C2 C3 H3A 118.8 . . ?
C4 C3 H3A 118.8 . . ?
C3 C4 C5 118.78(19) . . ?
C3 C4 C8 119.2(2) . . ?
C5 C4 C8 122.06(19) . . ?
C4 C5 C6 120.50(18) . . ?
C4 C5 C10 118.21(18) . . ?
C6 C5 C10 121.24(19) . . ?
C5 C6 C1 118.89(19) . . ?
C5 C6 C9 121.24(18) . . ?
C1 C6 C9 119.86(18) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C5 110.66(17) . . ?
N1 C10 H10A 109.5 . . ?
C5 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 N1 109.43(17) . . ?
N2 C11 H11A 125.3 . . ?
N1 C11 H11A 125.3 . . ?
C13 C12 N2 107.07(18) . . ?
C13 C12 H12A 126.5 . . ?
N2 C12 H12A 126.5 . . ?
C12 C13 N1 107.50(17) . . ?
C12 C13 H13A 126.2 . . ?
N1 C13 H13A 126.2 . . ?
N2 C14 C1 110.51(17) . 3 ?
N2 C14 H14A 109.5 . . ?
C1 C14 H14A 109.5 3 . ?
N2 C14 H14B 109.5 . . ?
C1 C14 H14B 109.5 3 . ?
H14A C14 H14B 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
C6 C1 C2 C3 -1.0(3) . . . . ?
C14 C1 C2 C3 -178.0(2) 3 . . . ?
C6 C1 C2 C7 178.3(2) . . . . ?
C14 C1 C2 C7 1.4(3) 3 . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C7 C2 C3 C4 -179.3(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C2 C3 C4 C8 -179.8(2) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C8 C4 C5 C6 -180.0(2) . . . . ?
C3 C4 C5 C10 176.95(19) . . . . ?
C8 C4 C5 C10 -2.5(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C10 C5 C6 C1 -177.79(19) . . . . ?
C4 C5 C6 C9 178.9(2) . . . . ?
C10 C5 C6 C9 1.4(3) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C14 C1 C6 C5 178.04(19) 3 . . . ?
C2 C1 C6 C9 -178.1(2) . . . . ?
C14 C1 C6 C9 -1.2(3) 3 . . . ?
C11 N1 C10 C5 -40.5(3) . . . . ?
C13 N1 C10 C5 141.9(2) . . . . ?
C4 C5 C10 N1 -80.7(2) . . . . ?
C6 C5 C10 N1 96.7(2) . . . . ?
C12 N2 C11 N1 0.2(3) . . . . ?
C14 N2 C11 N1 -174.57(19) . . . . ?
C13 N1 C11 N2 -0.6(3) . . . . ?
C10 N1 C11 N2 -178.65(19) . . . . ?
C11 N2 C12 C13 0.2(2) . . . . ?
C14 N2 C12 C13 175.0(2) . . . . ?
N2 C12 C13 N1 -0.6(3) . . . . ?
C11 N1 C13 C12 0.7(3) . . . . ?
C10 N1 C13 C12 178.7(2) . . . . ?
C11 N2 C14 C1 -25.9(3) . . . 3 ?
C12 N2 C14 C1 160.3(2) . . . 3 ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.087
_database_code_depnum_ccdc_archive 'CCDC 980882'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H41 F12 N7 O0 P2'
_chemical_formula_weight         897.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.9199(9)
_cell_length_b                   15.8918(8)
_cell_length_c                   20.2181(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.307(2)
_cell_angle_gamma                90.00
_cell_volume                     4133.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13658
_cell_measurement_theta_min      6.03
_cell_measurement_theta_max      54.95

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9549
_exptl_absorpt_correction_T_max  0.9678
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Rigaku R-AXIS SPIDER Image Plate diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20322
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9156
_reflns_number_gt                5770
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0867P)²+3.9778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9156
_refine_ls_number_parameters     544
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2048
_refine_ls_wR_factor_gt          0.1815
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.38135(8) 0.25381(7) 0.04711(5) 0.0394(3) Uani 1 1 d . . .
P2 P 0.18877(8) 0.64657(7) 0.11945(5) 0.0414(3) Uani 1 1 d . . .
F1 F 0.3533(3) 0.2893(4) -0.02345(15) 0.150(2) Uani 1 1 d U . .
F2 F 0.4203(3) 0.1719(3) 0.0177(3) 0.176(3) Uani 1 1 d U . .
F3 F 0.4082(3) 0.2226(3) 0.12065(19) 0.1140(15) Uani 1 1 d U . .
F4 F 0.3420(2) 0.33714(19) 0.07810(19) 0.0888(11) Uani 1 1 d . . .
F5 F 0.26670(19) 0.21566(18) 0.04655(14) 0.0635(8) Uani 1 1 d . . .
F6 F 0.49655(17) 0.29283(15) 0.04820(11) 0.0476(6) Uani 1 1 d . . .
F7 F 0.2814(3) 0.6051(2) 0.16589(14) 0.0867(11) Uani 1 1 d . . .
F8 F 0.0984(2) 0.6898(2) 0.07382(14) 0.0844(10) Uani 1 1 d . . .
F9 F 0.2509(3) 0.73338(19) 0.12245(15) 0.0790(9) Uani 1 1 d . . .
F10 F 0.1280(3) 0.5601(2) 0.11718(16) 0.0958(12) Uani 1 1 d . . .
F11 F 0.1341(2) 0.67343(18) 0.18391(12) 0.0631(7) Uani 1 1 d . . .
F12 F 0.2431(2) 0.61976(17) 0.05496(12) 0.0635(7) Uani 1 1 d . . .
N1 N 0.7347(2) 0.01767(17) 0.05503(13) 0.0319(6) Uani 1 1 d . . .
N2 N 0.7308(2) 0.15422(18) 0.05444(13) 0.0299(6) Uani 1 1 d . . .
N3 N 0.9780(2) -0.00611(17) 0.33539(13) 0.0304(6) Uani 1 1 d . . .
N4 N 0.9828(2) 0.12878(17) 0.35031(13) 0.0283(6) Uani 1 1 d . . .
N5 N 0.0214(3) 0.0888(2) 0.15077(16) 0.0439(8) Uani 1 1 d . . .
N6 N 0.7463(4) 0.4532(3) 0.1057(2) 0.0770(13) Uani 1 1 d . . .
N7 N 0.4816(4) 0.9347(3) 0.1412(2) 0.0755(13) Uani 1 1 d . . .
C1 C 0.7777(3) 0.0869(2) 0.08276(16) 0.0300(7) Uani 1 1 d . . .
H1 H 0.8329 0.0881 0.1172 0.036 Uiso 1 1 calc R . .
C2 C 0.6583(3) 0.0423(3) 0.00648(19) 0.0437(9) Uani 1 1 d . . .
H2 H 0.6156 0.0059 -0.0216 0.052 Uiso 1 1 calc R . .
C3 C 0.6552(3) 0.1266(3) 0.00603(18) 0.0429(9) Uani 1 1 d . . .
H3 H 0.6098 0.1610 -0.0221 0.051 Uiso 1 1 calc R . .
C4 C 0.7509(3) 0.2439(2) 0.07341(16) 0.0324(7) Uani 1 1 d . . .
H4A H 0.6841 0.2744 0.0730 0.039 Uiso 1 1 calc R . .
H4B H 0.7927 0.2709 0.0406 0.039 Uiso 1 1 calc R . .
C5 C 0.8088(3) 0.24941(19) 0.14210(15) 0.0265(7) Uani 1 1 d . . .
C6 C 0.7541(3) 0.22908(19) 0.19776(16) 0.0273(7) Uani 1 1 d . . .
C7 C 0.8091(3) 0.22554(19) 0.26267(16) 0.0279(7) Uani 1 1 d . . .
C8 C 0.9182(3) 0.23799(19) 0.27059(15) 0.0270(7) Uani 1 1 d . . .
C9 C 0.9713(3) 0.26159(19) 0.21550(16) 0.0277(7) Uani 1 1 d . . .
C10 C 0.9149(3) 0.26954(19) 0.15065(16) 0.0285(7) Uani 1 1 d . . .
C11 C 0.9714(3) 0.2950(2) 0.09571(17) 0.0344(8) Uani 1 1 d . . .
H11 H 0.9353 0.3016 0.0529 0.041 Uiso 1 1 calc R . .
C12 C 1.0748(3) 0.3097(3) 0.10400(19) 0.0422(9) Uani 1 1 d . . .
H12 H 1.1100 0.3277 0.0672 0.051 Uiso 1 1 calc R . .
C13 C 1.1314(3) 0.2988(3) 0.16673(19) 0.0420(9) Uani 1 1 d . . .
H13 H 1.2045 0.3070 0.1713 0.050 Uiso 1 1 calc R . .
C14 C 1.0816(3) 0.2764(2) 0.22052(18) 0.0365(8) Uani 1 1 d . . .
H14 H 1.1207 0.2705 0.2624 0.044 Uiso 1 1 calc R . .
C15 C 0.7510(3) 0.2071(2) 0.31846(17) 0.0352(8) Uani 1 1 d . . .
H15 H 0.7861 0.2032 0.3618 0.042 Uiso 1 1 calc R . .
C16 C 0.6455(3) 0.1952(2) 0.30963(19) 0.0396(9) Uani 1 1 d . . .
H16 H 0.6079 0.1854 0.3471 0.048 Uiso 1 1 calc R . .
C17 C 0.5919(3) 0.1974(2) 0.24535(19) 0.0376(8) Uani 1 1 d . . .
H17 H 0.5189 0.1881 0.2399 0.045 Uiso 1 1 calc R . .
C18 C 0.6445(3) 0.2127(2) 0.19130(17) 0.0320(7) Uani 1 1 d . . .
H18 H 0.6079 0.2126 0.1484 0.038 Uiso 1 1 calc R . .
C19 C 0.9774(3) 0.2209(2) 0.33759(16) 0.0315(7) Uani 1 1 d . . .
H19A H 1.0486 0.2442 0.3383 0.038 Uiso 1 1 calc R . .
H19B H 0.9421 0.2490 0.3730 0.038 Uiso 1 1 calc R . .
C20 C 0.9622(3) 0.0680(2) 0.30579(16) 0.0286(7) Uani 1 1 d . . .
H20 H 0.9397 0.0763 0.2602 0.034 Uiso 1 1 calc R . .
C21 C 1.0134(3) 0.0915(2) 0.41102(17) 0.0392(9) Uani 1 1 d . . .
H21 H 1.0332 0.1197 0.4517 0.047 Uiso 1 1 calc R . .
C22 C 1.0096(3) 0.0077(2) 0.40129(17) 0.0404(9) Uani 1 1 d . . .
H22 H 1.0258 -0.0343 0.4341 0.048 Uiso 1 1 calc R . .
C23 C 0.9512(3) -0.0899(2) 0.30522(17) 0.0356(8) Uani 1 1 d . . .
H23A H 0.8819 -0.1072 0.3176 0.043 Uiso 1 1 calc R . .
H23B H 1.0024 -0.1319 0.3239 0.043 Uiso 1 1 calc R . .
C24 C 0.9496(3) -0.0903(2) 0.23011(16) 0.0324(8) Uani 1 1 d . . .
C25 C 0.8567(3) -0.0739(2) 0.19002(17) 0.0316(8) Uani 1 1 d . . .
C26 C 0.8561(3) -0.0815(2) 0.12021(17) 0.0330(8) Uani 1 1 d . . .
C27 C 0.9470(3) -0.1035(2) 0.09139(17) 0.0348(8) Uani 1 1 d . . .
C28 C 1.0374(3) -0.1184(2) 0.13284(18) 0.0373(8) Uani 1 1 d . . .
H28 H 1.0991 -0.1333 0.1135 0.045 Uiso 1 1 calc R . .
C29 C 1.0404(3) -0.1121(2) 0.20127(18) 0.0353(8) Uani 1 1 d . . .
C30 C 1.1414(3) -0.1288(3) 0.2431(2) 0.0474(10) Uani 1 1 d . . .
H30A H 1.1361 -0.1819 0.2671 0.071 Uiso 1 1 calc R . .
H30B H 1.1554 -0.0828 0.2749 0.071 Uiso 1 1 calc R . .
H30C H 1.1981 -0.1326 0.2142 0.071 Uiso 1 1 calc R . .
C31 C 0.7589(3) -0.0487(2) 0.22053(19) 0.0386(8) Uani 1 1 d . . .
H31A H 0.7213 -0.0064 0.1924 0.058 Uiso 1 1 calc R . .
H31B H 0.7773 -0.0251 0.2648 0.058 Uiso 1 1 calc R . .
H31C H 0.7147 -0.0983 0.2241 0.058 Uiso 1 1 calc R . .
C32 C 0.9496(4) -0.1109(3) 0.01669(19) 0.0489(10) Uani 1 1 d . . .
H32A H 1.0215 -0.1187 0.0062 0.073 Uiso 1 1 calc R . .
H32B H 0.9213 -0.0594 -0.0047 0.073 Uiso 1 1 calc R . .
H32C H 0.9077 -0.1592 0.0004 0.073 Uiso 1 1 calc R . .
C33 C 0.7560(3) -0.0709(2) 0.07623(18) 0.0376(8) Uani 1 1 d . . .
H33A H 0.7589 -0.1064 0.0362 0.045 Uiso 1 1 calc R . .
H33B H 0.6977 -0.0914 0.1004 0.045 Uiso 1 1 calc R . .
C34 C 0.2225(4) 0.0774(3) 0.1675(3) 0.0629(13) Uani 1 1 d . . .
H34A H 0.2540 0.1211 0.1416 0.094 Uiso 1 1 d R . .
H34B H 0.2440 0.0218 0.1527 0.094 Uiso 1 1 d R . .
H34C H 0.2454 0.0846 0.2147 0.094 Uiso 1 1 d R . .
C35 C 0.1096(4) 0.0842(2) 0.15754(18) 0.0420(9) Uani 1 1 d . . .
C36 C 0.8560(5) 0.5434(4) 0.0328(3) 0.0763(16) Uani 1 1 d . . .
H36A H 0.8611 0.5147 -0.0097 0.114 Uiso 1 1 d R . .
H36B H 0.9258 0.5513 0.0553 0.114 Uiso 1 1 d R . .
H36C H 0.8227 0.5983 0.0247 0.114 Uiso 1 1 d R . .
C37 C 0.7946(4) 0.4929(3) 0.0740(2) 0.0527(11) Uani 1 1 d . . .
C38 C 0.4907(4) 0.9871(3) 0.2637(3) 0.0673(14) Uani 1 1 d . . .
H38A H 0.4663 1.0454 0.2651 0.101 Uiso 1 1 d R . .
H38B H 0.5630 0.9839 0.2830 0.101 Uiso 1 1 d R . .
H38C H 0.4471 0.9511 0.2891 0.101 Uiso 1 1 d R . .
C39 C 0.4842(4) 0.9583(3) 0.1944(3) 0.0544(11) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F2 1.535(3) . ?
P1 F1 1.546(3) . ?
P1 F4 1.570(3) . ?
P1 F3 1.575(3) . ?
P1 F5 1.600(3) . ?
P1 F6 1.611(2) . ?
P2 F8 1.577(3) . ?
P2 F10 1.582(3) . ?
P2 F7 1.593(3) . ?
P2 F9 1.594(3) . ?
P2 F12 1.595(3) . ?
P2 F11 1.597(2) . ?
N1 C1 1.332(4) . ?
N1 C2 1.383(5) . ?
N1 C33 1.490(4) . ?
N2 C1 1.332(4) . ?
N2 C3 1.389(4) . ?
N2 C4 1.492(4) . ?
N3 C20 1.328(4) . ?
N3 C22 1.375(4) . ?
N3 C23 1.492(4) . ?
N4 C20 1.330(4) . ?
N4 C21 1.387(4) . ?
N4 C19 1.487(4) . ?
N5 C35 1.138(5) . ?
N6 C37 1.127(6) . ?
N7 C39 1.137(6) . ?
C2 C3 1.340(5) . ?
C4 C5 1.517(4) . ?
C5 C10 1.403(5) . ?
C5 C6 1.420(5) . ?
C6 C18 1.434(5) . ?
C6 C7 1.434(4) . ?
C7 C8 1.418(5) . ?
C7 C15 1.442(5) . ?
C8 C9 1.411(5) . ?
C8 C19 1.517(4) . ?
C9 C14 1.439(5) . ?
C9 C10 1.445(5) . ?
C10 C11 1.443(5) . ?
C11 C12 1.352(5) . ?
C12 C13 1.415(5) . ?
C13 C14 1.361(5) . ?
C15 C16 1.372(5) . ?
C16 C17 1.416(5) . ?
C17 C18 1.362(5) . ?
C21 C22 1.346(5) . ?
C23 C24 1.517(5) . ?
C24 C29 1.400(5) . ?
C24 C25 1.410(5) . ?
C25 C26 1.416(5) . ?
C25 C31 1.510(5) . ?
C26 C27 1.403(5) . ?
C26 C33 1.510(5) . ?
C27 C28 1.393(5) . ?
C27 C32 1.518(5) . ?
C28 C29 1.384(5) . ?
C29 C30 1.511(5) . ?
C34 C35 1.458(6) . ?
C36 C37 1.446(7) . ?
C38 C39 1.467(7) . ?

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
F2 P1 F1 90.5(4) . . ?
F2 P1 F4 179.3(3) . . ?
F1 P1 F4 90.2(3) . . ?
F2 P1 F3 92.7(3) . . ?
F1 P1 F3 176.8(3) . . ?
F4 P1 F3 86.6(2) . . ?
F2 P1 F5 90.70(18) . . ?
F1 P1 F5 89.65(18) . . ?
F4 P1 F5 89.35(15) . . ?
F3 P1 F5 90.57(16) . . ?
F2 P1 F6 89.78(18) . . ?
F1 P1 F6 90.54(17) . . ?
F4 P1 F6 90.16(15) . . ?
F3 P1 F6 89.21(15) . . ?
F5 P1 F6 179.48(15) . . ?
F8 P2 F10 91.3(2) . . ?
F8 P2 F7 178.5(2) . . ?
F10 P2 F7 90.1(2) . . ?
F8 P2 F9 89.29(19) . . ?
F10 P2 F9 179.4(2) . . ?
F7 P2 F9 89.3(2) . . ?
F8 P2 F12 89.79(16) . . ?
F10 P2 F12 89.95(16) . . ?
F7 P2 F12 90.47(15) . . ?
F9 P2 F12 90.25(16) . . ?
F8 P2 F11 90.07(16) . . ?
F10 P2 F11 89.99(16) . . ?
F7 P2 F11 89.67(15) . . ?
F9 P2 F11 89.81(16) . . ?
F12 P2 F11 179.84(18) . . ?
C1 N1 C2 107.9(3) . . ?
C1 N1 C33 126.9(3) . . ?
C2 N1 C33 124.9(3) . . ?
C1 N2 C3 108.2(3) . . ?
C1 N2 C4 126.5(3) . . ?
C3 N2 C4 125.3(3) . . ?
C20 N3 C22 108.3(3) . . ?
C20 N3 C23 125.9(3) . . ?
C22 N3 C23 125.2(3) . . ?
C20 N4 C21 108.2(3) . . ?
C20 N4 C19 126.5(3) . . ?
C21 N4 C19 125.3(3) . . ?
N1 C1 N2 109.1(3) . . ?
C3 C2 N1 107.9(3) . . ?
C2 C3 N2 107.0(3) . . ?
N2 C4 C5 110.5(3) . . ?
C10 C5 C6 120.4(3) . . ?
C10 C5 C4 121.3(3) . . ?
C6 C5 C4 118.2(3) . . ?
C5 C6 C18 121.9(3) . . ?
C5 C6 C7 119.6(3) . . ?
C18 C6 C7 118.5(3) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 C15 121.6(3) . . ?
C6 C7 C15 118.3(3) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 C19 120.7(3) . . ?
C7 C8 C19 119.3(3) . . ?
C8 C9 C14 122.5(3) . . ?
C8 C9 C10 119.9(3) . . ?
C14 C9 C10 117.5(3) . . ?
C5 C10 C11 121.8(3) . . ?
C5 C10 C9 119.8(3) . . ?
C11 C10 C9 118.3(3) . . ?
C12 C11 C10 121.2(3) . . ?
C11 C12 C13 120.8(3) . . ?
C14 C13 C12 120.4(4) . . ?
C13 C14 C9 121.6(3) . . ?
C16 C15 C7 120.6(3) . . ?
C15 C16 C17 120.8(3) . . ?
C18 C17 C16 120.2(4) . . ?
C17 C18 C6 121.5(3) . . ?
N4 C19 C8 110.0(3) . . ?
N3 C20 N4 109.0(3) . . ?
C22 C21 N4 106.8(3) . . ?
C21 C22 N3 107.7(3) . . ?
N3 C23 C24 113.2(3) . . ?
C29 C24 C25 120.5(3) . . ?
C29 C24 C23 119.0(3) . . ?
C25 C24 C23 120.4(3) . . ?
C24 C25 C26 118.8(3) . . ?
C24 C25 C31 121.0(3) . . ?
C26 C25 C31 120.2(3) . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 C33 119.2(3) . . ?
C25 C26 C33 120.2(3) . . ?
C28 C27 C26 118.7(3) . . ?
C28 C27 C32 119.4(4) . . ?
C26 C27 C32 121.9(3) . . ?
C29 C28 C27 122.2(4) . . ?
C28 C29 C24 119.2(3) . . ?
C28 C29 C30 119.2(3) . . ?
C24 C29 C30 121.6(3) . . ?
N1 C33 C26 113.6(3) . . ?
N5 C35 C34 178.8(5) . . ?
N6 C37 C36 179.4(6) . . ?
N7 C39 C38 178.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 980883'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ag

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H34 Ag F6 N5 P'
_chemical_formula_weight         717.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Ibam

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

_cell_length_a                   17.9559(7)
_cell_length_b                   18.8882(7)
_cell_length_c                   17.9394(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6084.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2920
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12864
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3565
_reflns_number_gt                3301
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0777P)²+17.3419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3565
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.195537(18) 0.48793(2) 0.0000 0.03017(15) Uani 1 2 d S . .
P1 P 0.0000 0.22205(6) 0.2500 0.0331(3) Uani 1 2 d S . .
F1 F 0.0000 0.3048(2) 0.2500 0.128(3) Uani 1 2 d S . .
F2 F 0.0000 0.1397(3) 0.2500 0.134(3) Uani 1 2 d S . .
F3 F 0.0059(4) 0.2237(4) 0.3359(3) 0.172(3) Uani 1 1 d . . .
F4 F 0.0858(2) 0.2204(3) 0.2516(4) 0.158(3) Uani 1 1 d . . .
N1 N 0.30736(13) 0.37451(15) 0.05937(15) 0.0279(5) Uani 1 1 d . . .
N2 N 0.08154(13) 0.60011(15) 0.05963(14) 0.0300(5) Uani 1 1 d . . .
N3 N 0.1544(7) 0.2654(7) 0.0000 0.181(6) Uani 1 2 d S . .
C1 C 0.2739(2) 0.4046(2) 0.0000 0.0263(8) Uani 1 2 d S . .
C2 C 0.1142(2) 0.5687(3) 0.0000 0.0315(9) Uani 1 2 d S . .
C3 C 0.36105(17) 0.32618(16) 0.03743(18) 0.0316(6) Uani 1 1 d . . .
H3A H 0.3912 0.2991 0.0684 0.038 Uiso 1 1 calc R . .
C4 C 0.28639(19) 0.38619(18) 0.13871(17) 0.0323(6) Uani 1 1 d . . .
H4A H 0.3279 0.3734 0.1706 0.039 Uiso 1 1 calc R . .
H4B H 0.2445 0.3561 0.1514 0.039 Uiso 1 1 calc R . .
C5 C 0.26567(16) 0.46288(16) 0.15205(15) 0.0258(6) Uani 1 1 d . . .
C6 C 0.19056(16) 0.48468(17) 0.15401(19) 0.0269(7) Uani 1 1 d . . .
C7 C 0.17472(17) 0.55795(18) 0.15271(15) 0.0286(6) Uani 1 1 d . . .
C8 C 0.09592(18) 0.5838(2) 0.14004(16) 0.0370(8) Uani 1 1 d . . .
H8A H 0.0611 0.5479 0.1567 0.044 Uiso 1 1 calc R . .
H8B H 0.0875 0.6261 0.1696 0.044 Uiso 1 1 calc R . .
C9 C 0.02880(16) 0.64889(18) 0.03763(18) 0.0316(6) Uani 1 1 d . . .
H9A H -0.0010 0.6764 0.0686 0.038 Uiso 1 1 calc R . .
C10 C 0.40397(19) 0.4914(2) 0.1507(3) 0.0428(9) Uani 1 1 d . . .
H10A H 0.4348 0.5328 0.1538 0.064 Uiso 1 1 calc R . .
H10B H 0.4129 0.4678 0.1041 0.064 Uiso 1 1 calc R . .
H10C H 0.4157 0.4600 0.1911 0.064 Uiso 1 1 calc R . .
C11 C 0.32292(18) 0.51275(17) 0.15543(19) 0.0292(6) Uani 1 1 d . . .
C12 C 0.30526(17) 0.58387(19) 0.16016(19) 0.0320(7) Uani 1 1 d . . .
H12A H 0.3434 0.6167 0.1657 0.038 Uiso 1 1 calc R . .
C13 C 0.23191(18) 0.60774(17) 0.15686(17) 0.0315(6) Uani 1 1 d . . .
C14 C 0.2178(3) 0.6866(2) 0.1559(3) 0.0506(9) Uani 1 1 d . . .
H14A H 0.1651 0.6952 0.1539 0.076 Uiso 1 1 calc R . .
H14B H 0.2412 0.7071 0.1129 0.076 Uiso 1 1 calc R . .
H14C H 0.2380 0.7075 0.2003 0.076 Uiso 1 1 calc R . .
C15 C 0.12847(19) 0.4304(2) 0.1547(2) 0.0426(8) Uani 1 1 d . . .
H15A H 0.1453 0.3883 0.1796 0.064 Uiso 1 1 calc R . .
H15B H 0.1146 0.4190 0.1044 0.064 Uiso 1 1 calc R . .
H15C H 0.0862 0.4494 0.1806 0.064 Uiso 1 1 calc R . .
C16 C 0.1234(5) 0.2156(6) 0.0000 0.086(3) Uani 1 2 d S . .
C17 C 0.0823(5) 0.1495(5) 0.0000 0.080(2) Uani 1 2 d S . .
H17A H 0.1168 0.1107 0.0000 0.120 Uiso 1 2 d SR . .
H17B H 0.0516 0.1470 0.0437 0.120 Uiso 0.50 1 d PR . .


_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
Ag1 C2 2.111(4) . ?
Ag1 C1 2.112(4) . ?
P1 F4 1.541(4) 7_445 ?
P1 F4 1.541(4) . ?
P1 F3 1.544(4) . ?
P1 F3 1.544(4) 7_445 ?
P1 F2 1.555(5) . ?
P1 F1 1.564(5) . ?
N1 C1 1.348(4) . ?
N1 C3 1.385(4) . ?
N1 C4 1.489(4) . ?
N2 C2 1.357(4) . ?
N2 C9 1.379(4) . ?
N2 C8 1.497(4) . ?
N3 C16 1.093(14) . ?
C1 N1 1.348(4) 10 ?
C2 N2 1.357(4) 10 ?
C3 C3 1.343(7) 10 ?
C3 H3A 0.9300 . ?
C4 C5 1.515(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C11 1.396(5) . ?
C5 C6 1.410(4) . ?
C6 C7 1.413(5) . ?
C6 C15 1.515(4) . ?
C7 C13 1.395(5) . ?
C7 C8 1.514(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.350(6) 10 ?
C9 H9A 0.9300 . ?
C10 C11 1.513(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.383(5) . ?
C12 C13 1.393(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.511(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.451(13) . ?
C17 H17A 0.9601 . ?
C17 H17B 0.9599 . ?

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
C2 Ag1 C1 178.04(18) . . ?
F4 P1 F4 177.7(4) 7_445 . ?
F4 P1 F3 95.0(3) 7_445 . ?
F4 P1 F3 85.0(3) . . ?
F4 P1 F3 85.0(3) 7_445 7_445 ?
F4 P1 F3 95.0(3) . 7_445 ?
F3 P1 F3 177.7(5) . 7_445 ?
F4 P1 F2 88.9(2) 7_445 . ?
F4 P1 F2 88.9(2) . . ?
F3 P1 F2 91.1(3) . . ?
F3 P1 F2 91.1(3) 7_445 . ?
F4 P1 F1 91.1(2) 7_445 . ?
F4 P1 F1 91.1(2) . . ?
F3 P1 F1 88.9(3) . . ?
F3 P1 F1 88.9(3) 7_445 . ?
F2 P1 F1 180.000(1) . . ?
C1 N1 C3 111.3(3) . . ?
C1 N1 C4 125.5(3) . . ?
C3 N1 C4 123.1(3) . . ?
C2 N2 C9 111.3(3) . . ?
C2 N2 C8 126.5(3) . . ?
C9 N2 C8 122.1(2) . . ?
N1 C1 N1 104.4(4) . 10 ?
N1 C1 Ag1 127.65(18) . . ?
N1 C1 Ag1 127.65(18) 10 . ?
N2 C2 N2 104.1(4) . 10 ?
N2 C2 Ag1 127.97(18) . . ?
N2 C2 Ag1 127.97(18) 10 . ?
C3 C3 N1 106.51(18) 10 . ?
C3 C3 H3A 126.7 10 . ?
N1 C3 H3A 126.7 . . ?
N1 C4 C5 110.8(2) . . ?
N1 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C11 C5 C6 120.4(3) . . ?
C11 C5 C4 118.1(3) . . ?
C6 C5 C4 121.2(3) . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 C15 120.4(3) . . ?
C7 C6 C15 121.0(3) . . ?
C13 C7 C6 120.7(3) . . ?
C13 C7 C8 118.6(3) . . ?
C6 C7 C8 120.4(3) . . ?
N2 C8 C7 111.8(2) . . ?
N2 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 C9 N2 106.63(17) 10 . ?
C9 C9 H9A 126.7 10 . ?
N2 C9 H9A 126.7 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C5 119.3(3) . . ?
C12 C11 C10 118.9(3) . . ?
C5 C11 C10 121.7(3) . . ?
C11 C12 C13 121.9(3) . . ?
C11 C12 H12A 119.0 . . ?
C13 C12 H12A 119.0 . . ?
C12 C13 C7 118.7(3) . . ?
C12 C13 C14 118.6(3) . . ?
C7 C13 C14 122.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 180.0(11) . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.132
_database_code_depnum_ccdc_archive 'CCDC 980884'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H35 Au F6 N5 O0 P'
_chemical_formula_weight         807.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Ibam

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

_cell_length_a                   18.7883(10)
_cell_length_b                   17.8671(8)
_cell_length_c                   18.1775(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6102.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9738
_cell_measurement_theta_min      6.24
_cell_measurement_theta_max      54.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184
_exptl_absorpt_coefficient_mu    4.940
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4443
_exptl_absorpt_correction_T_max  0.5426
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Rigaku R-AXIS SPIDER Image Plate diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11507
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.47
_reflns_number_total             3570
_reflns_number_gt                3094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0896P)²+46.4519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3570
_refine_ls_number_parameters     205
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.485022(19) 0.191239(17) 0.0000 0.02208(15) Uani 1 2 d S . .
P1 P 0.22295(14) 0.0000 0.2500 0.0316(5) Uani 1 2 d S . .
F1 F 0.3064(4) 0.0000 0.2500 0.084(3) Uani 1 2 d S . .
F2 F 0.1395(5) 0.0000 0.2500 0.091(3) Uani 1 2 d SU . .
F3 F 0.2236(5) 0.0133(5) 0.3351(4) 0.108(3) Uani 1 1 d U . .
F4 F 0.2222(6) 0.0868(4) 0.2410(5) 0.123(4) Uani 1 1 d . . .
N1 N 0.3765(3) 0.3048(3) 0.0587(3) 0.0234(11) Uani 1 1 d . . .
N2 N 0.5982(3) 0.0819(3) 0.0589(3) 0.0270(11) Uani 1 1 d . . .
N3 N 0.2653(11) 0.1554(12) 0.0000 0.151(10) Uani 1 2 d S . .
C1 C 0.4848(4) 0.1893(3) 0.1564(4) 0.0246(15) Uani 1 1 d . . .
C2 C 0.5576(4) 0.1732(3) 0.1540(3) 0.0248(13) Uani 1 1 d . . .
C3 C 0.6086(3) 0.2310(4) 0.1571(3) 0.0256(13) Uani 1 1 d . . .
C4 C 0.5847(4) 0.3050(3) 0.1610(4) 0.0285(14) Uani 1 1 d . . .
H4A H 0.6184 0.3441 0.1670 0.034 Uiso 1 1 calc R . .
C5 C 0.5126(4) 0.3227(4) 0.1562(4) 0.0255(14) Uani 1 1 d . . .
C6 C 0.4623(4) 0.2652(3) 0.1544(3) 0.0217(11) Uani 1 1 d . . .
C7 C 0.4914(5) 0.4038(4) 0.1509(5) 0.0389(17) Uani 1 1 d . . .
H7A H 0.4394 0.4076 0.1480 0.058 Uiso 1 1 calc R . .
H7B H 0.5127 0.4259 0.1068 0.058 Uiso 1 1 calc R . .
H7C H 0.5083 0.4306 0.1946 0.058 Uiso 1 1 calc R . .
C8 C 0.6875(4) 0.2170(5) 0.1545(5) 0.0450(18) Uani 1 1 d . . .
H8A H 0.6964 0.1630 0.1520 0.068 Uiso 1 1 calc R . .
H8B H 0.7098 0.2375 0.1989 0.068 Uiso 1 1 calc R . .
H8C H 0.7077 0.2414 0.1110 0.068 Uiso 1 1 calc R . .
C9 C 0.4297(4) 0.1264(4) 0.1618(4) 0.0351(16) Uani 1 1 d . . .
H9A H 0.4541 0.0779 0.1626 0.053 Uiso 1 1 calc R . .
H9B H 0.3978 0.1286 0.1193 0.053 Uiso 1 1 calc R . .
H9C H 0.4020 0.1324 0.2071 0.053 Uiso 1 1 calc R . .
C10 C 0.3864(4) 0.2844(4) 0.1381(3) 0.0257(12) Uani 1 1 d . . .
H10A H 0.3715 0.3269 0.1694 0.031 Uiso 1 1 calc R . .
H10B H 0.3558 0.2410 0.1501 0.031 Uiso 1 1 calc R . .
C11 C 0.5823(4) 0.0946(3) 0.1387(3) 0.0314(15) Uani 1 1 d . . .
H11A H 0.6257 0.0843 0.1679 0.038 Uiso 1 1 calc R . .
H11B H 0.5450 0.0589 0.1546 0.038 Uiso 1 1 calc R . .
C12 C 0.6487(4) 0.0304(3) 0.0361(4) 0.0292(14) Uani 1 1 d . . .
H12A H 0.6780 0.0006 0.0671 0.035 Uiso 1 1 calc R . .
C13 C 0.5651(5) 0.1123(4) 0.0000 0.0230(17) Uani 1 2 d S . .
C14 C 0.3290(3) 0.3603(4) 0.0374(4) 0.0276(13) Uani 1 1 d . . .
H14A H 0.3019 0.3919 0.0688 0.033 Uiso 1 1 calc R . .
C15 C 0.4050(5) 0.2714(5) 0.0000 0.0221(16) Uani 1 2 d S . .
C16 C 0.2138(11) 0.1274(9) 0.0000 0.074(5) Uani 1 2 d S . .
C17 C 0.1465(11) 0.0871(10) 0.0000 0.082(5) Uani 1 2 d S . .
H17A H 0.1473 0.0461 -0.0341 0.098 Uiso 0.50 1 d PR . .
H17B H 0.1069 0.1192 -0.0111 0.098 Uiso 0.50 1 d PR . .
H17C H 0.1394 0.0670 0.0484 0.098 Uiso 0.50 1 d PR . .


_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 C13 2.062(8) . ?
Au1 C15 2.076(8) . ?
P1 F4 1.560(7) 8_445 ?
P1 F4 1.560(7) . ?
P1 F3 1.566(7) . ?
P1 F3 1.566(7) 8_445 ?
P1 F2 1.568(10) . ?
P1 F1 1.568(8) . ?
N1 C15 1.335(7) . ?
N1 C14 1.389(8) . ?
N1 C10 1.501(8) . ?
N2 C13 1.352(7) . ?
N2 C12 1.386(8) . ?
N2 C11 1.498(8) . ?
N3 C16 1.09(2) . ?
C1 C2 1.398(10) . ?
C1 C6 1.422(8) . ?
C1 C9 1.531(9) . ?
C2 C3 1.411(10) . ?
C2 C11 1.506(8) . ?
C3 C4 1.399(9) . ?
C3 C8 1.504(10) . ?
C4 C5 1.394(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(9) . ?
C5 C7 1.505(9) . ?
C6 C10 1.496(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C12 1.314(13) 10 ?
C12 H12A 0.9500 . ?
C13 N2 1.352(7) 10 ?
C14 C14 1.359(13) 10 ?
C14 H14A 0.9500 . ?
C15 N1 1.335(7) 10 ?
C16 C17 1.45(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Au1 C15 179.5(3) . . ?
F4 P1 F4 178.9(8) 8_445 . ?
F4 P1 F3 92.8(5) 8_445 . ?
F4 P1 F3 87.3(5) . . ?
F4 P1 F3 87.3(5) 8_445 8_445 ?
F4 P1 F3 92.8(5) . 8_445 ?
F3 P1 F3 179.1(7) . 8_445 ?
F4 P1 F2 89.4(4) 8_445 . ?
F4 P1 F2 89.4(4) . . ?
F3 P1 F2 90.5(4) . . ?
F3 P1 F2 90.5(4) 8_445 . ?
F4 P1 F1 90.6(4) 8_445 . ?
F4 P1 F1 90.6(4) . . ?
F3 P1 F1 89.5(4) . . ?
F3 P1 F1 89.5(4) 8_445 . ?
F2 P1 F1 180.000(1) . . ?
C15 N1 C14 110.8(5) . . ?
C15 N1 C10 127.5(5) . . ?
C14 N1 C10 121.5(5) . . ?
C13 N2 C12 110.2(5) . . ?
C13 N2 C11 127.9(5) . . ?
C12 N2 C11 121.7(5) . . ?
C2 C1 C6 119.1(6) . . ?
C2 C1 C9 120.8(5) . . ?
C6 C1 C9 120.1(6) . . ?
C1 C2 C3 120.9(6) . . ?
C1 C2 C11 120.0(6) . . ?
C3 C2 C11 118.7(6) . . ?
C4 C3 C2 118.4(6) . . ?
C4 C3 C8 118.4(7) . . ?
C2 C3 C8 123.2(6) . . ?
C5 C4 C3 121.6(6) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 C7 118.6(6) . . ?
C6 C5 C7 121.9(6) . . ?
C5 C6 C1 120.1(6) . . ?
C5 C6 C10 118.8(5) . . ?
C1 C6 C10 120.4(6) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 N1 111.4(5) . . ?
C6 C10 H10A 109.3 . . ?
N1 C10 H10A 109.3 . . ?
C6 C10 H10B 109.3 . . ?
N1 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 C2 112.4(5) . . ?
N2 C11 H11A 109.1 . . ?
C2 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C2 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C12 C12 N2 107.4(3) 10 . ?
C12 C12 H12A 126.3 10 . ?
N2 C12 H12A 126.3 . . ?
N2 C13 N2 104.8(7) . 10 ?
N2 C13 Au1 127.6(4) . . ?
N2 C13 Au1 127.6(4) 10 . ?
C14 C14 N1 106.2(4) 10 . ?
C14 C14 H14A 126.9 10 . ?
N1 C14 H14A 126.9 . . ?
N1 C15 N1 106.1(7) . 10 ?
N1 C15 Au1 126.8(4) . . ?
N1 C15 Au1 126.8(4) 10 . ?
N3 C16 C17 178(2) . . ?
C16 C17 H17A 111.3 . . ?
C16 C17 H17B 112.2 . . ?
H17A C17 H17B 109.4 . . ?
C16 C17 H17C 107.8 . . ?
H17A C17 H17C 108.0 . . ?
H17B C17 H17C 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 6.5(9) . . . . ?
C9 C1 C2 C3 -173.0(6) . . . . ?
C6 C1 C2 C11 -166.0(6) . . . . ?
C9 C1 C2 C11 14.5(9) . . . . ?
C1 C2 C3 C4 -1.5(9) . . . . ?
C11 C2 C3 C4 171.1(6) . . . . ?
C1 C2 C3 C8 -179.8(7) . . . . ?
C11 C2 C3 C8 -7.2(9) . . . . ?
C2 C3 C4 C5 -4.9(10) . . . . ?
C8 C3 C4 C5 173.5(7) . . . . ?
C3 C4 C5 C6 6.0(11) . . . . ?
C3 C4 C5 C7 -172.2(7) . . . . ?
C4 C5 C6 C1 -0.9(10) . . . . ?
C7 C5 C6 C1 177.4(7) . . . . ?
C4 C5 C6 C10 -171.0(6) . . . . ?
C7 C5 C6 C10 7.2(10) . . . . ?
C2 C1 C6 C5 -5.3(10) . . . . ?
C9 C1 C6 C5 174.2(6) . . . . ?
C2 C1 C6 C10 164.7(6) . . . . ?
C9 C1 C6 C10 -15.8(10) . . . . ?
C5 C6 C10 N1 72.3(7) . . . . ?
C1 C6 C10 N1 -97.9(7) . . . . ?
C15 N1 C10 C6 41.9(10) . . . . ?
C14 N1 C10 C6 -143.7(6) . . . . ?
C13 N2 C11 C2 -34.0(11) . . . . ?
C12 N2 C11 C2 150.7(6) . . . . ?
C1 C2 C11 N2 94.7(8) . . . . ?
C3 C2 C11 N2 -77.9(8) . . . . ?
C13 N2 C12 C12 1.9(6) . . . 10 ?
C11 N2 C12 C12 177.9(5) . . . 10 ?
C12 N2 C13 N2 -3.0(10) . . . 10 ?
C11 N2 C13 N2 -178.7(5) . . . 10 ?
C12 N2 C13 Au1 179.5(6) . . . . ?
C11 N2 C13 Au1 3.8(12) . . . . ?
C15 Au1 C13 N2 88.4(8) . . . . ?
C15 Au1 C13 N2 -88.4(8) . . . 10 ?
C15 N1 C14 C14 0.0(6) . . . 10 ?
C10 N1 C14 C14 -175.3(5) . . . 10 ?
C14 N1 C15 N1 0.0(10) . . . 10 ?
C10 N1 C15 N1 174.9(4) . . . 10 ?
C14 N1 C15 Au1 174.5(6) . . . . ?
C10 N1 C15 Au1 -10.6(12) . . . . ?
C13 Au1 C15 N1 -86.7(7) . . . . ?
C13 Au1 C15 N1 86.7(7) . . . 10 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         3.818
_refine_diff_density_min         -3.424
_refine_diff_density_rms         0.228
_database_code_depnum_ccdc_archive 'CCDC 980885'
