Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186
_journal_volume           ?
_journal_year             ? 
_journal_page_first       ?

# SUBMISSION DATA
_publ_requested_journal       'Dalton Transactions'

_publ_contact_author_name     	'Prof Antonio Laguna'  
_publ_contact_author_address 
;
Prof Antonio Laguna
Quimica Inorganica
Universidad de Zaragoza
departamento de Quimica Ino, E-5000
Zaragoza
50009
SPAIN
;         
_publ_contact_author_email       'alaguna@posta.unizar.es'

# TITLE AND AUTHOR LIST
loop_
_publ_author_name
_publ_contact_email
'Manuel Bardaji'
'mbardaji@posta.unizar.es'
'Antonio Laguna'
'alaguna@posta.unizar.es'
'Peter G. Jones'
'jones@xray36.anchem.nat.tu-bs.de' 

_publ_section_title
;
Acetylenephosphino Gold(I) Derivatives: Structure, Reactivity and
Luminescence Properties.
;


data_gluey #gluey is compound 1 in the MS

_database_code_CSD	186042


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C14 H11 Au Cl P'
_chemical_formula_weight          442.61

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'
'P'  'P'   0.1023   0.0942
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cl'  'Cl'   0.1484   0.1585
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Au'  'Au'  -2.0133   8.8022
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                    8.7918(12)
_cell_length_b                    8.9684(12)
_cell_length_c                    10.1562(12)
_cell_angle_alpha                 66.767(8)
_cell_angle_beta                  78.197(11)
_cell_angle_gamma                 71.630(11)
_cell_volume                      695.40(16)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     62
_cell_measurement_theta_min       3.5
_cell_measurement_theta_max       12.5

_exptl_crystal_description        'irregular prism'
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.114
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              412
_exptl_absorpt_coefficient_mu     10.859
_exptl_absorpt_correction_type    psi-scan
_exptl_absorpt_correction_T_min   0.645
_exptl_absorpt_correction_T_max   0.985
_exptl_absorpt_process_details    XPREP

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       173(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   'Siemens P4'
_diffrn_measurement_method        \w-scan
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          3
_diffrn_standards_interval_count  247
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         0
_diffrn_reflns_number             4312
_diffrn_reflns_av_R_equivalents   0.0195
_diffrn_reflns_av_sigmaI/netI     0.0366
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          3.02
_diffrn_reflns_theta_max          27.49
_reflns_number_total              3099
_reflns_number_gt                 2684
_reflns_threshold_expression      >2sigma(I)

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

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0274P)^2^] where P==(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      Patterson
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     'acetylenic H free, others riding'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3099
_refine_ls_number_parameters      158
_refine_ls_number_restraints      41
_refine_ls_R_factor_all           0.0305
_refine_ls_R_factor_gt            0.0236
_refine_ls_wR_factor_ref          0.0502
_refine_ls_wR_factor_gt           0.0491
_refine_ls_goodness_of_fit_ref    0.945
_refine_ls_restrained_S_all       0.940
_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
Au Au 0.04148(2) 0.45351(2) 0.207135(18) 0.02768(6) Uani 1 1 d . . .
Cl Cl -0.15776(15) 0.68259(14) 0.09851(12) 0.0383(3) Uani 1 1 d . . .
P P 0.23661(14) 0.23249(14) 0.31204(12) 0.0286(2) Uani 1 1 d . . .
C1 C 0.2740(6) 0.2346(6) 0.4763(5) 0.0367(11) Uani 1 1 d U . .
C2 C 0.2967(7) 0.2438(7) 0.5820(6) 0.0485(13) Uani 1 1 d U . .
H2 H 0.291(6) 0.261(6) 0.678(5) 0.048(15) Uiso 1 1 d . . .
C11 C 0.1977(5) 0.0320(5) 0.3553(4) 0.0311(10) Uani 1 1 d DU . .
C12 C 0.0983(6) 0.0190(6) 0.2730(5) 0.0373(11) Uani 1 1 d DU . .
H12 H 0.0461 0.1163 0.1995 0.045 Uiso 1 1 calc R . .
C13 C 0.0747(6) -0.1368(6) 0.2979(5) 0.0437(12) Uani 1 1 d DU . .
H13 H 0.0079 -0.1460 0.2403 0.052 Uiso 1 1 calc R . .
C14 C 0.1478(7) -0.2770(7) 0.4055(6) 0.0521(14) Uani 1 1 d DU . .
H14 H 0.1316 -0.3831 0.4222 0.063 Uiso 1 1 calc R . .
C15 C 0.2452(7) -0.2645(7) 0.4900(6) 0.0545(15) Uani 1 1 d DU . .
H15 H 0.2944 -0.3615 0.5653 0.065 Uiso 1 1 calc R . .
C16 C 0.2708(6) -0.1099(6) 0.4644(5) 0.0426(12) Uani 1 1 d DU . .
H16 H 0.3384 -0.1013 0.5217 0.051 Uiso 1 1 calc R . .
C21 C 0.4317(5) 0.2279(5) 0.2094(4) 0.0269(9) Uani 1 1 d DU . .
C22 C 0.5000(6) 0.1144(6) 0.1389(5) 0.0391(11) Uani 1 1 d DU . .
H22 H 0.4458 0.0349 0.1458 0.047 Uiso 1 1 calc R . .
C23 C 0.6471(6) 0.1172(7) 0.0586(6) 0.0477(13) Uani 1 1 d DU . .
H23 H 0.6938 0.0391 0.0107 0.057 Uiso 1 1 calc R . .
C24 C 0.7266(7) 0.2323(7) 0.0475(6) 0.0479(13) Uani 1 1 d DU . .
H24 H 0.8283 0.2328 -0.0069 0.057 Uiso 1 1 calc R . .
C25 C 0.6577(7) 0.3465(8) 0.1158(6) 0.0510(14) Uani 1 1 d DU . .
H25 H 0.7112 0.4272 0.1075 0.061 Uiso 1 1 calc R . .
C26 C 0.5111(6) 0.3440(7) 0.1964(5) 0.0419(12) Uani 1 1 d DU . .
H26 H 0.4644 0.4231 0.2434 0.050 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.02851(10) 0.02706(9) 0.02559(8) -0.00855(6) -0.00165(6) -0.00631(6)
Cl 0.0430(7) 0.0324(6) 0.0336(5) -0.0115(5) -0.0089(5) 0.0010(5)
P 0.0283(6) 0.0282(6) 0.0262(5) -0.0071(4) -0.0023(5) -0.0066(5)
C1 0.037(3) 0.033(2) 0.032(2) -0.0102(19) -0.004(2) -0.001(2)
C2 0.046(3) 0.061(3) 0.035(3) -0.020(2) -0.001(2) -0.006(3)
C11 0.027(2) 0.029(2) 0.033(2) -0.0078(18) 0.0031(18) -0.0094(19)
C12 0.037(3) 0.039(3) 0.033(2) -0.008(2) -0.001(2) -0.014(2)
C13 0.044(3) 0.051(3) 0.042(3) -0.019(2) 0.005(2) -0.023(2)
C14 0.055(4) 0.036(3) 0.064(3) -0.020(2) 0.012(3) -0.019(3)
C15 0.051(4) 0.034(3) 0.062(4) -0.001(2) -0.007(3) -0.009(3)
C16 0.038(3) 0.035(3) 0.048(3) -0.004(2) -0.007(2) -0.011(2)
C21 0.025(2) 0.026(2) 0.0246(19) -0.0040(16) -0.0034(17) -0.0053(17)
C22 0.035(3) 0.035(3) 0.048(3) -0.017(2) 0.006(2) -0.013(2)
C23 0.039(3) 0.043(3) 0.054(3) -0.021(2) 0.008(2) -0.005(2)
C24 0.036(3) 0.057(3) 0.041(3) -0.006(2) 0.002(2) -0.018(2)
C25 0.048(3) 0.066(4) 0.053(3) -0.019(3) 0.000(3) -0.040(3)
C26 0.043(3) 0.053(3) 0.043(3) -0.025(2) 0.003(2) -0.026(3)

_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.

4.1272 (0.0006)  Au - Au_$2

168.15 ( 2.94)  C1 - C2 - H2

Operator for generating equivalent atoms:
$2   -x, -y+1, -z

;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P 2.2238(12) . Y
Au Cl 2.2892(12) . Y
P C1 1.774(5) . Y
P C11 1.802(5) . Y
P C21 1.813(4) . Y
C1 C2 1.169(7) . Y
C11 C12 1.385(6) . ?
C11 C16 1.387(6) . ?
C12 C13 1.393(7) . ?
C13 C14 1.372(7) . ?
C14 C15 1.385(7) . ?
C15 C16 1.389(7) . ?
C21 C26 1.379(6) . ?
C21 C22 1.387(6) . ?
C22 C23 1.383(7) . ?
C23 C24 1.377(7) . ?
C24 C25 1.377(7) . ?
C25 C26 1.380(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
P Au Cl 179.46(5) . . Y
C1 P C11 105.8(2) . . Y
C1 P C21 102.4(2) . . Y
C11 P C21 107.4(2) . . Y
C1 P Au 111.88(16) . . Y
C11 P Au 114.59(15) . . Y
C21 P Au 113.77(13) . . Y
C2 C1 P 176.9(5) . . Y
C12 C11 C16 119.8(4) . . ?
C12 C11 P 118.8(3) . . ?
C16 C11 P 121.4(4) . . ?
C11 C12 C13 120.0(4) . . ?
C14 C13 C12 120.1(5) . . ?
C13 C14 C15 120.3(5) . . ?
C14 C15 C16 119.9(5) . . ?
C11 C16 C15 120.0(5) . . ?
C26 C21 C22 119.2(4) . . ?
C26 C21 P 119.3(3) . . ?
C22 C21 P 121.4(3) . . ?
C23 C22 C21 119.9(5) . . ?
C24 C23 C22 120.6(5) . . ?
C25 C24 C23 119.5(5) . . ?
C24 C25 C26 120.1(5) . . ?
C21 C26 C25 120.7(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 Cl  1.04(5) 2.49(5) 3.466(5) 156(4) 2_566

_diffrn_measured_fraction_theta_max    0.967
_diffrn_reflns_theta_full              27.49
_diffrn_measured_fraction_theta_full   0.967
_refine_diff_density_max    1.054
_refine_diff_density_min   -0.774
_refine_diff_density_rms    0.128
;

#======END

data_truebi     #truebi is compound 3 in the MS

_database_code_CSD	186043


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C14 H11 Au I P'
_chemical_formula_weight          534.06

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'
'P'  'P'   0.1023   0.0942
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'I'  'I'  -0.4742   1.8119
'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'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'P 21/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                    16.395(2)
_cell_length_b                    9.7397(14)
_cell_length_c                    19.349(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  105.996(12)
_cell_angle_gamma                 90.00
_cell_volume                      2970.0(7)
_cell_formula_units_Z             8
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     65
_cell_measurement_theta_min       5
_cell_measurement_theta_max       12

_exptl_crystal_description        tablet
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.35
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.389
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1936
_exptl_absorpt_coefficient_mu     12.070
_exptl_absorpt_correction_type    psi-scan
_exptl_absorpt_correction_T_min   0.359
_exptl_absorpt_correction_T_max   0.980
_exptl_absorpt_process_details    XEMP

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       173(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   'Siemens P4'
_diffrn_measurement_method        \w-scan
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          3
_diffrn_standards_interval_count  247
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         8
_diffrn_reflns_number             5467
_diffrn_reflns_av_R_equivalents   0.0562
_diffrn_reflns_av_sigmaI/netI     0.1264
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        0
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        0
_diffrn_reflns_theta_min          3.03
_diffrn_reflns_theta_max          25.00
_reflns_number_total              5233
_reflns_number_gt                 2880
_reflns_threshold_expression      >2sigma(I)

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

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0436P)^2^] where P==(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     riding
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5233
_refine_ls_number_parameters      307
_refine_ls_number_restraints      82
_refine_ls_R_factor_all           0.1038
_refine_ls_R_factor_gt            0.0472
_refine_ls_wR_factor_ref          0.1020
_refine_ls_wR_factor_gt           0.0899
_refine_ls_goodness_of_fit_ref    0.818
_refine_ls_restrained_S_all       0.812
_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 0.30173(4) 1.18422(7) -0.04318(3) 0.03343(17) Uani 1 1 d . . .
Au2 Au 0.18567(4) 1.17916(6) 0.05665(3) 0.02844(16) Uani 1 1 d . . .
I1 I 0.40965(6) 1.30144(11) 0.06180(5) 0.0362(3) Uani 1 1 d . . .
I2 I 0.11542(7) 1.39800(10) -0.00627(6) 0.0387(3) Uani 1 1 d . . .
P1 P 0.2194(2) 1.0862(4) -0.14334(19) 0.0271(9) Uani 1 1 d . . .
P2 P 0.2326(3) 0.9833(4) 0.1162(2) 0.0273(9) Uani 1 1 d . . .
C1 C 0.1500(10) 1.2051(16) -0.1961(8) 0.039(4) Uani 1 1 d U . .
C2 C 0.1059(13) 1.294(2) -0.2290(9) 0.074(6) Uani 1 1 d U . .
H2 H 0.0709 1.3652 -0.2552 0.089 Uiso 1 1 calc R . .
C3 C 0.1500(9) 0.8777(16) 0.1228(9) 0.040(4) Uani 1 1 d U . .
C4 C 0.0943(11) 0.8051(19) 0.1253(9) 0.061(5) Uani 1 1 d U . .
H4 H 0.0489 0.7460 0.1273 0.074 Uiso 1 1 calc R . .
C11 C 0.2803(8) 1.0213(14) -0.2026(6) 0.033(3) Uani 1 1 d DU . .
C12 C 0.3629(9) 0.9702(12) -0.1726(7) 0.031(3) Uani 1 1 d DU . .
H12 H 0.3863 0.9679 -0.1219 0.038 Uiso 1 1 calc R . .
C13 C 0.4090(10) 0.9242(14) -0.2165(8) 0.045(4) Uani 1 1 d DU . .
H13 H 0.4646 0.8894 -0.1960 0.054 Uiso 1 1 calc R . .
C14 C 0.3763(9) 0.9273(16) -0.2910(7) 0.045(4) Uani 1 1 d DU . .
H14 H 0.4088 0.8946 -0.3213 0.054 Uiso 1 1 calc R . .
C15 C 0.2949(10) 0.9791(15) -0.3201(7) 0.040(4) Uani 1 1 d DU . .
H15 H 0.2720 0.9821 -0.3709 0.048 Uiso 1 1 calc R . .
C16 C 0.2478(9) 1.0255(15) -0.2772(6) 0.035(4) Uani 1 1 d DU . .
H16 H 0.1925 1.0609 -0.2980 0.042 Uiso 1 1 calc R . .
C21 C 0.1494(8) 0.9461(14) -0.1322(7) 0.033(3) Uani 1 1 d DU . .
C22 C 0.1623(9) 0.8152(15) -0.1556(6) 0.041(4) Uani 1 1 d DU . .
H22 H 0.2045 0.7976 -0.1797 0.049 Uiso 1 1 calc R . .
C23 C 0.1108(10) 0.7115(14) -0.1423(8) 0.050(5) Uani 1 1 d DU . .
H23 H 0.1180 0.6208 -0.1576 0.060 Uiso 1 1 calc R . .
C24 C 0.0486(10) 0.7365(18) -0.1069(8) 0.053(4) Uani 1 1 d DU . .
H24 H 0.0139 0.6641 -0.0981 0.063 Uiso 1 1 calc R . .
C25 C 0.0387(9) 0.8692(17) -0.0852(8) 0.047(4) Uani 1 1 d DU . .
H25 H -0.0033 0.8871 -0.0609 0.056 Uiso 1 1 calc R . .
C26 C 0.0876(10) 0.9757(17) -0.0975(8) 0.049(4) Uani 1 1 d DU . .
H26 H 0.0796 1.0666 -0.0828 0.059 Uiso 1 1 calc R . .
C31 C 0.2953(8) 0.8722(13) 0.0752(7) 0.032(3) Uani 1 1 d DU . .
C32 C 0.2582(9) 0.7609(14) 0.0355(6) 0.038(4) Uani 1 1 d DU . .
H32 H 0.1998 0.7405 0.0287 0.046 Uiso 1 1 calc R . .
C33 C 0.3097(9) 0.6775(16) 0.0051(7) 0.040(4) Uani 1 1 d DU . .
H33 H 0.2856 0.6004 -0.0234 0.048 Uiso 1 1 calc R . .
C34 C 0.3941(9) 0.7068(13) 0.0164(6) 0.032(3) Uani 1 1 d DU . .
H34 H 0.4285 0.6477 -0.0028 0.038 Uiso 1 1 calc R . .
C35 C 0.4298(9) 0.8207(15) 0.0552(7) 0.036(3) Uani 1 1 d DU . .
H35 H 0.4877 0.8429 0.0607 0.044 Uiso 1 1 calc R . .
C36 C 0.3801(9) 0.9029(15) 0.0861(7) 0.036(4) Uani 1 1 d DU . .
H36 H 0.4044 0.9797 0.1147 0.043 Uiso 1 1 calc R . .
C41 C 0.2965(8) 1.0113(12) 0.2086(7) 0.026(3) Uani 1 1 d DU . .
C42 C 0.3363(8) 1.1332(15) 0.2285(7) 0.039(4) Uani 1 1 d DU . .
H42 H 0.3287 1.2055 0.1944 0.047 Uiso 1 1 calc R . .
C43 C 0.3874(9) 1.1540(15) 0.2972(7) 0.043(4) Uani 1 1 d DU . .
H43 H 0.4147 1.2399 0.3104 0.051 Uiso 1 1 calc R . .
C44 C 0.3987(10) 1.0492(13) 0.3466(8) 0.045(4) Uani 1 1 d DU . .
H44 H 0.4345 1.0619 0.3939 0.054 Uiso 1 1 calc R . .
C45 C 0.3574(11) 0.9242(16) 0.3269(7) 0.051(5) Uani 1 1 d DU . .
H45 H 0.3640 0.8518 0.3608 0.062 Uiso 1 1 calc R . .
C46 C 0.3077(9) 0.9070(15) 0.2587(6) 0.036(4) Uani 1 1 d DU . .
H46 H 0.2800 0.8215 0.2451 0.043 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.0274(4) 0.0411(4) 0.0307(3) -0.0041(3) 0.0061(3) -0.0032(3)
Au2 0.0202(3) 0.0310(3) 0.0317(3) 0.0046(3) 0.0031(3) 0.0042(3)
I1 0.0280(6) 0.0435(6) 0.0349(5) -0.0050(5) 0.0051(5) -0.0049(5)
I2 0.0253(6) 0.0324(5) 0.0526(7) 0.0105(5) 0.0010(5) 0.0038(5)
P1 0.020(2) 0.032(2) 0.026(2) -0.0024(18) -0.0003(18) 0.0019(19)
P2 0.024(2) 0.026(2) 0.030(2) 0.0025(18) 0.0044(19) 0.0035(19)
C1 0.028(9) 0.040(10) 0.046(10) -0.003(8) 0.008(8) 0.002(8)
C2 0.080(16) 0.071(14) 0.058(12) -0.002(11) -0.005(11) 0.031(12)
C3 0.015(8) 0.040(9) 0.060(11) 0.016(9) 0.001(8) 0.007(7)
C4 0.037(10) 0.069(13) 0.073(12) 0.030(12) 0.007(10) -0.018(10)
C11 0.031(8) 0.042(9) 0.022(6) -0.009(7) 0.000(7) -0.013(7)
C12 0.030(8) 0.034(9) 0.029(7) -0.002(7) 0.006(6) -0.008(7)
C13 0.034(9) 0.046(10) 0.050(8) -0.010(9) 0.003(7) 0.011(8)
C14 0.048(9) 0.042(10) 0.045(7) 0.005(9) 0.015(8) 0.006(9)
C15 0.039(9) 0.051(10) 0.027(7) 0.000(8) 0.005(6) -0.004(8)
C16 0.039(9) 0.041(9) 0.024(6) 0.016(7) 0.006(6) 0.001(8)
C21 0.025(9) 0.037(7) 0.035(9) 0.005(7) 0.006(7) -0.001(7)
C22 0.053(11) 0.033(7) 0.041(9) 0.001(8) 0.017(8) -0.003(8)
C23 0.052(11) 0.023(7) 0.080(13) 0.017(8) 0.027(10) 0.009(7)
C24 0.025(9) 0.066(9) 0.064(12) 0.011(10) 0.006(8) -0.006(9)
C25 0.013(8) 0.080(10) 0.051(10) 0.004(9) 0.014(8) 0.008(8)
C26 0.035(10) 0.061(9) 0.053(11) -0.002(9) 0.015(8) 0.006(8)
C31 0.021(7) 0.034(8) 0.033(8) 0.000(6) -0.006(7) -0.004(7)
C32 0.027(8) 0.045(9) 0.035(9) -0.002(7) -0.002(7) -0.006(7)
C33 0.039(8) 0.051(9) 0.024(7) -0.004(8) -0.001(7) -0.002(8)
C34 0.049(8) 0.024(7) 0.025(7) 0.001(6) 0.016(8) 0.012(7)
C35 0.026(7) 0.035(8) 0.043(9) -0.003(8) 0.002(7) 0.010(7)
C36 0.028(7) 0.034(8) 0.046(9) -0.018(7) 0.013(8) -0.008(7)
C41 0.024(8) 0.032(7) 0.027(7) 0.009(6) 0.015(6) 0.014(6)
C42 0.040(11) 0.035(8) 0.037(7) 0.001(7) 0.004(7) 0.002(7)
C43 0.047(11) 0.040(8) 0.039(7) -0.004(6) 0.008(7) 0.011(8)
C44 0.046(11) 0.051(9) 0.024(7) -0.003(6) -0.012(8) 0.006(8)
C45 0.062(13) 0.046(9) 0.027(7) 0.012(7) -0.020(8) 0.006(9)
C46 0.041(10) 0.037(8) 0.021(7) 0.002(6) -0.007(7) -0.001(8)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.247(4) . Y
Au1 I1 2.5649(12) . Y
Au1 Au2 3.0625(9) . Y
Au2 P2 2.251(4) . Y
Au2 I2 2.5650(12) . Y
P1 C1 1.743(16) . Y
P1 C11 1.828(15) . Y
P1 C21 1.834(15) . Y
P2 C3 1.733(16) . Y
P2 C31 1.818(15) . Y
P2 C41 1.826(14) . Y
C1 C2 1.20(2) . Y
C3 C4 1.17(2) . Y
C11 C16 1.394(13) . ?
C11 C12 1.409(15) . ?
C12 C13 1.359(16) . ?
C13 C14 1.393(15) . ?
C14 C15 1.392(16) . ?
C15 C16 1.358(16) . ?
C21 C22 1.389(15) . ?
C21 C26 1.390(15) . ?
C22 C23 1.386(17) . ?
C23 C24 1.396(16) . ?
C24 C25 1.383(17) . ?
C25 C26 1.372(17) . ?
C31 C32 1.370(14) . ?
C31 C36 1.381(15) . ?
C32 C33 1.412(16) . ?
C33 C34 1.371(15) . ?
C34 C35 1.376(14) . ?
C35 C36 1.390(15) . ?
C41 C42 1.358(15) . ?
C41 C46 1.381(14) . ?
C42 C43 1.378(15) . ?
C43 C44 1.375(15) . ?
C44 C45 1.394(15) . ?
C45 C46 1.357(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 I1 172.57(10) . . Y
P1 Au1 Au2 101.96(10) . . Y
I1 Au1 Au2 85.45(3) . . Y
P2 Au2 I2 172.90(11) . . Y
P2 Au2 Au1 98.75(10) . . Y
I2 Au2 Au1 87.88(3) . . Y
C1 P1 C11 104.1(6) . . Y
C1 P1 C21 103.6(7) . . Y
C11 P1 C21 106.5(6) . . Y
C1 P1 Au1 111.2(5) . . Y
C11 P1 Au1 112.7(4) . . Y
C21 P1 Au1 117.5(4) . . Y
C3 P2 C31 103.1(7) . . Y
C3 P2 C41 105.4(7) . . Y
C31 P2 C41 106.0(6) . . Y
C3 P2 Au2 112.1(5) . . Y
C31 P2 Au2 115.8(4) . . Y
C41 P2 Au2 113.4(4) . . Y
C2 C1 P1 175.0(16) . . Y
C4 C3 P2 178.0(18) . . Y
C16 C11 C12 119.1(14) . . ?
C16 C11 P1 121.3(10) . . ?
C12 C11 P1 119.5(9) . . ?
C13 C12 C11 119.7(13) . . ?
C12 C13 C14 121.1(14) . . ?
C15 C14 C13 118.7(16) . . ?
C16 C15 C14 121.0(13) . . ?
C15 C16 C11 120.3(13) . . ?
C22 C21 C26 123.0(15) . . ?
C22 C21 P1 119.2(10) . . ?
C26 C21 P1 117.8(11) . . ?
C23 C22 C21 116.9(13) . . ?
C22 C23 C24 122.0(14) . . ?
C25 C24 C23 118.3(17) . . ?
C26 C25 C24 122.0(14) . . ?
C25 C26 C21 117.8(14) . . ?
C32 C31 C36 122.0(15) . . ?
C32 C31 P2 119.9(10) . . ?
C36 C31 P2 118.1(10) . . ?
C31 C32 C33 117.7(13) . . ?
C34 C33 C32 120.5(13) . . ?
C33 C34 C35 120.9(14) . . ?
C34 C35 C36 119.2(13) . . ?
C31 C36 C35 119.6(13) . . ?
C42 C41 C46 118.9(14) . . ?
C42 C41 P2 120.6(10) . . ?
C46 C41 P2 120.4(10) . . ?
C41 C42 C43 121.3(14) . . ?
C44 C43 C42 119.4(14) . . ?
C43 C44 C45 119.7(14) . . ?
C46 C45 C44 119.4(14) . . ?
C45 C46 C41 121.3(13) . . ?

_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    1.524
_refine_diff_density_min   -1.334
_refine_diff_density_rms    0.247

#======END

data_phyll         #phyll is compound 4 in the MS

_database_code_CSD	186044


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C20 H11 Au F5 P'
_chemical_formula_weight          574.22

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'
'P'  'P'   0.1023   0.0942
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Au'  'Au'  -2.0133   8.8022
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                    7.579(2)
_cell_length_b                    11.630(3)
_cell_length_c                    11.671(3)
_cell_angle_alpha                 117.21(2)
_cell_angle_beta                  98.80(2)
_cell_angle_gamma                 96.50(2)
_cell_volume                      884.3(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     63
_cell_measurement_theta_min       5
_cell_measurement_theta_max       12.5

_exptl_crystal_description        'irregular prism'
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.157
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              540
_exptl_absorpt_coefficient_mu     8.460
_exptl_absorpt_correction_type    psi-scan
_exptl_absorpt_correction_T_min   0.608
_exptl_absorpt_correction_T_max   0.923
_exptl_absorpt_process_details    XPREP

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       173(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   'Siemens P4'
_diffrn_measurement_method        \w-scan
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          3
_diffrn_standards_interval_count  247
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         0
_diffrn_reflns_number             3523
_diffrn_reflns_av_R_equivalents   0.0349
_diffrn_reflns_av_sigmaI/netI     0.0302
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          3.03
_diffrn_reflns_theta_max          25.00
_reflns_number_total              2938
_reflns_number_gt                 2640
_reflns_threshold_expression      >2sigma(I)

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

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0584P)^2^+5.4967P] where P==(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      Patterson
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     'acetylenic H free, others riding'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          2938
_refine_ls_number_parameters      247
_refine_ls_number_restraints      73
_refine_ls_R_factor_all           0.0432
_refine_ls_R_factor_gt            0.0382
_refine_ls_wR_factor_ref          0.1005
_refine_ls_wR_factor_gt           0.0985
_refine_ls_goodness_of_fit_ref    1.123
_refine_ls_restrained_S_all       1.110
_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
Au Au 0.80593(4) 0.58794(3) 0.70387(3) 0.02430(14) Uani 1 1 d . . .
P P 0.9938(3) 0.7493(2) 0.6937(2) 0.0230(5) Uani 1 1 d . . .
C1 C 1.2232(12) 0.7495(8) 0.7508(8) 0.0270(18) Uani 1 1 d U . .
C2 C 1.3660(15) 0.7392(11) 0.7874(11) 0.040(2) Uani 1 1 d U . .
H2 H 1.460(16) 0.738(12) 0.804(12) 0.048 Uiso 1 1 d . . .
C11 C 0.9761(11) 0.7276(7) 0.5278(8) 0.0234(17) Uani 1 1 d DU . .
C12 C 1.0621(11) 0.8258(8) 0.5072(8) 0.0308(19) Uani 1 1 d DU . .
H12 H 1.1316 0.9060 0.5808 0.037 Uiso 1 1 calc R . .
C13 C 1.0477(12) 0.8084(9) 0.3808(8) 0.033(2) Uani 1 1 d DU . .
H13 H 1.1063 0.8763 0.3673 0.039 Uiso 1 1 calc R . .
C14 C 0.9477(12) 0.6918(8) 0.2745(8) 0.033(2) Uani 1 1 d DU . .
H14 H 0.9372 0.6792 0.1871 0.040 Uiso 1 1 calc R . .
C15 C 0.8633(13) 0.5938(8) 0.2942(8) 0.032(2) Uani 1 1 d DU . .
H15 H 0.7957 0.5134 0.2199 0.038 Uiso 1 1 calc R . .
C16 C 0.8750(11) 0.6100(8) 0.4201(8) 0.0245(17) Uani 1 1 d DU . .
H16 H 0.8150 0.5420 0.4329 0.029 Uiso 1 1 calc R . .
C21 C 0.9725(10) 0.9176(8) 0.7945(7) 0.0220(16) Uani 1 1 d DU . .
C22 C 0.7957(12) 0.9428(8) 0.7955(8) 0.0288(18) Uani 1 1 d DU . .
H22 H 0.6919 0.8727 0.7457 0.035 Uiso 1 1 calc R . .
C23 C 0.7746(14) 1.0710(9) 0.8700(8) 0.036(2) Uani 1 1 d DU . .
H23 H 0.6551 1.0882 0.8706 0.043 Uiso 1 1 calc R . .
C24 C 0.9229(12) 1.1744(9) 0.9433(9) 0.037(2) Uani 1 1 d DU . .
H24 H 0.9057 1.2619 0.9933 0.044 Uiso 1 1 calc R . .
C25 C 1.0966(14) 1.1493(8) 0.9433(8) 0.036(2) Uani 1 1 d DU . .
H25 H 1.1995 1.2201 0.9934 0.043 Uiso 1 1 calc R . .
C26 C 1.1222(11) 1.0207(8) 0.8701(8) 0.0266(17) Uani 1 1 d DU . .
H26 H 1.2421 1.0039 0.8722 0.032 Uiso 1 1 calc R . .
C31 C 0.6491(10) 0.4370(8) 0.7128(7) 0.0251(17) Uani 1 1 d DU . .
C32 C 0.5529(9) 0.3230(8) 0.6009(8) 0.0271(18) Uani 1 1 d DU . .
C33 C 0.4652(10) 0.2144(8) 0.6029(8) 0.0278(18) Uani 1 1 d DU . .
C34 C 0.4706(11) 0.2173(8) 0.7222(7) 0.0268(18) Uani 1 1 d DU . .
C35 C 0.5634(11) 0.3279(8) 0.8367(7) 0.0249(17) Uani 1 1 d DU . .
C36 C 0.6513(12) 0.4330(8) 0.8312(8) 0.0269(18) Uani 1 1 d DU . .
F1 F 0.5415(8) 0.3163(6) 0.4810(5) 0.0402(13) Uani 1 1 d D . .
F2 F 0.3750(8) 0.1051(5) 0.4909(6) 0.0479(15) Uani 1 1 d D . .
F3 F 0.3819(8) 0.1122(6) 0.7261(6) 0.0435(14) Uani 1 1 d D . .
F4 F 0.5688(8) 0.3304(6) 0.9541(5) 0.0414(14) Uani 1 1 d D . .
F5 F 0.7484(8) 0.5389(5) 0.9469(5) 0.0416(14) Uani 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.0332(2) 0.0154(2) 0.02608(19) 0.01228(14) 0.00812(13) -0.00013(13)
P 0.0292(11) 0.0160(10) 0.0237(10) 0.0103(8) 0.0073(8) -0.0006(9)
C1 0.028(4) 0.020(4) 0.032(4) 0.013(4) 0.010(4) -0.004(3)
C2 0.031(5) 0.041(6) 0.051(6) 0.027(5) 0.008(5) 0.002(5)
C11 0.032(4) 0.017(4) 0.021(4) 0.009(3) 0.006(3) 0.004(3)
C12 0.040(5) 0.022(4) 0.029(4) 0.014(4) 0.006(4) -0.003(4)
C13 0.040(5) 0.031(5) 0.035(4) 0.021(4) 0.016(4) 0.003(4)
C14 0.045(5) 0.038(5) 0.025(4) 0.019(4) 0.016(4) 0.015(4)
C15 0.045(5) 0.018(4) 0.022(4) 0.004(3) 0.000(4) 0.005(4)
C16 0.027(4) 0.018(4) 0.029(4) 0.013(3) 0.006(3) 0.000(3)
C21 0.036(4) 0.018(4) 0.017(4) 0.012(3) 0.010(3) 0.003(3)
C22 0.037(4) 0.023(4) 0.028(4) 0.016(3) 0.007(4) -0.001(4)
C23 0.050(5) 0.033(5) 0.032(5) 0.018(4) 0.016(4) 0.015(4)
C24 0.068(6) 0.018(4) 0.029(5) 0.013(4) 0.013(4) 0.016(4)
C25 0.060(5) 0.017(4) 0.025(4) 0.009(3) 0.006(4) -0.001(4)
C26 0.029(4) 0.021(4) 0.030(4) 0.013(3) 0.008(3) -0.001(3)
C31 0.027(4) 0.018(4) 0.033(4) 0.015(3) 0.008(3) 0.000(3)
C32 0.031(5) 0.023(4) 0.031(4) 0.016(3) 0.009(3) 0.002(3)
C33 0.022(4) 0.025(4) 0.034(4) 0.015(4) -0.002(3) -0.002(3)
C34 0.024(4) 0.019(4) 0.042(5) 0.021(4) 0.007(3) -0.002(3)
C35 0.027(4) 0.029(4) 0.025(4) 0.018(3) 0.008(3) 0.003(3)
C36 0.034(5) 0.015(4) 0.027(4) 0.008(3) 0.005(3) -0.001(3)
F1 0.054(3) 0.039(3) 0.025(3) 0.017(2) 0.005(2) -0.005(3)
F2 0.055(4) 0.027(3) 0.042(3) 0.012(3) -0.010(3) -0.014(3)
F3 0.044(3) 0.033(3) 0.060(4) 0.034(3) 0.004(3) -0.012(2)
F4 0.055(4) 0.043(3) 0.037(3) 0.029(3) 0.015(3) 0.003(3)
F5 0.062(4) 0.026(3) 0.026(3) 0.011(2) 0.000(2) -0.009(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au C31 2.059(8) . Y
Au P 2.283(2) . Y
P C1 1.764(9) . Y
P C21 1.808(8) . Y
P C11 1.815(8) . Y
C1 C2 1.141(14) . Y
C11 C12 1.385(10) . ?
C11 C16 1.391(10) . ?
C12 C13 1.379(11) . ?
C13 C14 1.376(11) . ?
C14 C15 1.371(11) . ?
C15 C16 1.381(11) . ?
C21 C26 1.386(10) . ?
C21 C22 1.404(10) . ?
C22 C23 1.384(11) . ?
C23 C24 1.378(11) . ?
C24 C25 1.380(12) . ?
C25 C26 1.398(11) . ?
C31 C32 1.379(10) . ?
C31 C36 1.401(10) . ?
C32 F1 1.354(9) . ?
C32 C33 1.370(11) . ?
C33 F2 1.342(9) . ?
C33 C34 1.372(10) . ?
C34 F3 1.350(10) . ?
C34 C35 1.368(10) . ?
C35 F4 1.351(9) . ?
C35 C36 1.358(11) . ?
C36 F5 1.361(9) . ?

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
C31 Au P 176.6(2) . . Y
C1 P C21 104.0(4) . . Y
C1 P C11 105.7(4) . . Y
C21 P C11 105.5(3) . . Y
C1 P Au 109.5(3) . . Y
C21 P Au 116.8(2) . . Y
C11 P Au 114.3(2) . . Y
C2 C1 P 173.9(9) . . Y
C12 C11 C16 119.7(8) . . ?
C12 C11 P 121.1(6) . . ?
C16 C11 P 119.1(6) . . ?
C13 C12 C11 120.6(8) . . ?
C14 C13 C12 119.4(8) . . ?
C15 C14 C13 120.2(8) . . ?
C14 C15 C16 121.1(8) . . ?
C15 C16 C11 118.9(8) . . ?
C26 C21 C22 119.6(8) . . ?
C26 C21 P 122.7(6) . . ?
C22 C21 P 117.7(6) . . ?
C23 C22 C21 119.1(8) . . ?
C24 C23 C22 121.6(9) . . ?
C23 C24 C25 119.2(9) . . ?
C24 C25 C26 120.5(8) . . ?
C21 C26 C25 119.9(8) . . ?
C32 C31 C36 114.1(8) . . ?
C32 C31 Au 122.4(6) . . ?
C36 C31 Au 122.9(5) . . ?
F1 C32 C33 117.1(7) . . ?
F1 C32 C31 119.1(7) . . ?
C33 C32 C31 123.9(7) . . ?
F2 C33 C32 121.6(7) . . ?
F2 C33 C34 119.2(7) . . ?
C32 C33 C34 119.2(7) . . ?
F3 C34 C35 120.5(7) . . ?
F3 C34 C33 119.9(7) . . ?
C35 C34 C33 119.6(8) . . ?
F4 C35 C36 120.7(7) . . ?
F4 C35 C34 119.5(7) . . ?
C36 C35 C34 119.8(7) . . ?
C35 C36 F5 117.9(7) . . ?
C35 C36 C31 123.4(7) . . ?
F5 C36 C31 118.7(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 Au  0.71(12) 3.37(12) 3.990(11) 147(12) 1_655

_diffrn_measured_fraction_theta_max    0.947
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.947
_refine_diff_density_max    1.938
_refine_diff_density_min   -1.996
_refine_diff_density_rms    0.205

#======END