# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 186/1260 
data_h14 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C12 H11 Au Cl O P' 
_chemical_formula_weight          434.59 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 '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' 
 '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                    10.357(2) 
_cell_length_b                    10.806(2) 
_cell_length_c                    11.689(2) 
_cell_angle_alpha                 101.18(1) 
_cell_angle_beta                  98.49(2) 
_cell_angle_gamma                 98.00(2) 
_cell_volume                      1250.2(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     195(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.45
_exptl_crystal_size_mid           0.35
_exptl_crystal_size_min           0.30
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.309 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              808 
_exptl_absorpt_coefficient_mu     12.083 
_exptl_absorpt_correction_type    DIFABS 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       195(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        'Enraf Nonius CAD4' 
_diffrn_measurement_method        omega-theta-scans 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   '3600 s' 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5436 
_diffrn_reflns_av_R_equivalents   0.0058 
_diffrn_reflns_av_sigmaI/netI     0.0193 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          3.04 
_diffrn_reflns_theta_max          26.97 
_reflns_number_total              5435 
_reflns_number_observed           4681 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'Enraf Nonius CAD4' 
_computing_cell_refinement        'Enraf Nonius CAD4' 
_computing_data_reduction         CADSHEL 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     Siemens-XTL-PLUS 
_computing_publication_material   'SHELXL-93 (Sheldrick, 1993)'  
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 269 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+10.9244P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    'geom (C-H), difmap (O-H)' 
_refine_ls_hydrogen_treatment     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5166 
_refine_ls_number_parameters      289 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0477 
_refine_ls_R_factor_obs           0.0361 
_refine_ls_wR_factor_all          0.1053 
_refine_ls_wR_factor_obs          0.0918 
_refine_ls_goodness_of_fit_all    1.039 
_refine_ls_goodness_of_fit_obs    1.066 
_refine_ls_restrained_S_all       1.130 
_refine_ls_restrained_S_obs       1.066 
_refine_ls_shift/esd_max          -0.001 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Au1 Au 0.06306(3) 0.82617(3) 0.66823(2) 0.02635(9) Uani 1 d . . 
Au2 Au 0.01539(3) 0.53273(3) 0.65543(2) 0.02635(9) Uani 1 d . . 
Cl1 Cl -0.1026(2) 0.8024(2) 0.5064(2) 0.0362(4) Uani 1 d . . 
Cl2 Cl 0.2406(2) 0.5316(2) 0.6822(2) 0.0307(4) Uani 1 d . . 
P1 P 0.2266(2) 0.8880(2) 0.8235(2) 0.0250(4) Uani 1 d . . 
P2 P -0.2025(2) 0.5116(2) 0.6484(2) 0.0256(4) Uani 1 d . . 
O1 O 0.3279(6) 0.7917(5) 0.8412(5) 0.0365(13) Uani 1 d . . 
H1 H 0.3143(6) 0.7081(5) 0.7855(5) 0.055 Uiso 1 d R . 
O2 O -0.2793(5) 0.6081(5) 0.5915(5) 0.0340(12) Uani 1 d . . 
H2 H -0.2270(5) 0.6582(5) 0.5559(5) 0.051 Uiso 1 d R . 
C111 C 0.3308(7) 1.0313(7) 0.8134(6) 0.0245(14) Uani 1 d . . 
C112 C 0.2781(7) 1.1185(7) 0.7539(6) 0.0268(14) Uani 1 d . . 
H112 H 0.1847(7) 1.1042(7) 0.7233(6) 0.040 Uiso 1 d R . 
C113 C 0.3572(8) 1.2230(7) 0.7378(7) 0.031(2) Uani 1 d . . 
H113 H 0.3199(8) 1.2819(7) 0.6961(7) 0.047 Uiso 1 d R . 
C114 C 0.4934(8) 1.2446(8) 0.7829(7) 0.033(2) Uani 1 d . . 
H114 H 0.5493(8) 1.3187(8) 0.7724(7) 0.049 Uiso 1 d R . 
C115 C 0.5474(8) 1.1603(8) 0.8419(7) 0.034(2) Uani 1 d . . 
H115 H 0.6409(8) 1.1755(8) 0.8724(7) 0.051 Uiso 1 d R . 
C116 C 0.4661(7) 1.0532(8) 0.8578(7) 0.033(2) Uani 1 d . . 
H116 H 0.5035(7) 0.9940(8) 0.8989(7) 0.049 Uiso 1 d R . 
C121 C 0.1715(7) 0.9181(7) 0.9633(7) 0.0274(15) Uani 1 d . . 
C122 C 0.2216(8) 1.0287(8) 1.0506(7) 0.034(2) Uani 1 d . . 
H122 H 0.2798(8) 1.0974(8) 1.0336(7) 0.051 Uiso 1 d R . 
C123 C 0.1861(9) 1.0383(9) 1.1639(8) 0.042(2) Uani 1 d . . 
H123 H 0.2216(9) 1.1138(9) 1.2246(8) 0.063 Uiso 1 d R . 
C124 C 0.1006(9) 0.9406(10) 1.1869(8) 0.043(2) Uani 1 d . . 
H124 H 0.0780(9) 0.9471(10) 1.2643(8) 0.064 Uiso 1 d R . 
C125 C 0.0482(9) 0.8331(10) 1.0987(9) 0.046(2) Uani 1 d . . 
H125 H -0.0126(9) 0.7661(10) 1.1152(9) 0.069 Uiso 1 d R . 
C126 C 0.0806(8) 0.8216(8) 0.9882(8) 0.037(2) Uani 1 d . . 
H126 H 0.0419(8) 0.7472(8) 0.9271(8) 0.055 Uiso 1 d R . 
C211 C -0.2440(7) 0.5346(7) 0.7954(7) 0.0286(15) Uani 1 d . . 
C212 C -0.3444(9) 0.6003(8) 0.8234(8) 0.039(2) Uani 1 d . . 
H212 H -0.3908(9) 0.6382(8) 0.7654(8) 0.059 Uiso 1 d R . 
C213 C -0.3784(11) 0.6110(9) 0.9357(10) 0.052(3) Uani 1 d . . 
H213 H -0.4474(11) 0.6573(9) 0.9561(10) 0.079 Uiso 1 d R . 
C214 C -0.3109(11) 0.5564(9) 1.0179(9) 0.050(2) Uani 1 d . . 
H214 H -0.3339(11) 0.5641(9) 1.0953(9) 0.076 Uiso 1 d R . 
C215 C -0.2126(10) 0.4921(10) 0.9904(8) 0.048(2) Uani 1 d . . 
H215 H -0.1683(10) 0.4523(10) 1.0480(8) 0.072 Uiso 1 d R . 
C216 C -0.1770(9) 0.4802(9) 0.8793(8) 0.040(2) Uani 1 d . . 
H216 H -0.1060(9) 0.4360(9) 0.8610(8) 0.059 Uiso 1 d R . 
C221 C -0.2866(7) 0.3535(7) 0.5730(7) 0.0281(15) Uani 1 d . . 
C222 C -0.2197(9) 0.2515(8) 0.5734(7) 0.036(2) Uani 1 d . . 
H222 H -0.1301(9) 0.2657(8) 0.6156(7) 0.054 Uiso 1 d R . 
C223 C -0.2825(10) 0.1279(9) 0.5136(8) 0.045(2) Uani 1 d . . 
H223 H -0.2359(10) 0.0571(9) 0.5146(8) 0.068 Uiso 1 d R . 
C224 C -0.4109(10) 0.1087(8) 0.4529(7) 0.042(2) Uani 1 d . . 
H224 H -0.4542(10) 0.0243(8) 0.4111(7) 0.062 Uiso 1 d R . 
C225 C -0.4770(10) 0.2100(10) 0.4525(9) 0.048(2) Uani 1 d . . 
H225 H -0.5656(10) 0.1962(10) 0.4083(9) 0.072 Uiso 1 d R . 
C226 C -0.4167(9) 0.3346(9) 0.5154(8) 0.041(2) Uani 1 d . . 
H226 H -0.4649(9) 0.4045(9) 0.5185(8) 0.061 Uiso 1 d 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 0.02564(15) 0.02577(15) 0.02528(15) 0.00565(11) -0.00166(10) 0.00304(11) 
Au2 0.02574(15) 0.0263(2) 0.0288(2) 0.00580(11) 0.01028(11) 0.00525(11) 
Cl1 0.0340(9) 0.0383(10) 0.0317(9) 0.0147(8) -0.0093(7) -0.0033(8) 
Cl2 0.0293(9) 0.0282(8) 0.0339(9) 0.0011(7) 0.0082(7) 0.0082(7) 
P1 0.0256(9) 0.0233(9) 0.0244(9) 0.0041(7) -0.0002(7) 0.0049(7) 
P2 0.0268(9) 0.0247(9) 0.0264(9) 0.0046(7) 0.0101(7) 0.0040(7) 
O1 0.040(3) 0.029(3) 0.039(3) 0.004(2) -0.004(2) 0.016(2) 
O2 0.033(3) 0.040(3) 0.038(3) 0.017(2) 0.014(2) 0.013(2) 
C111 0.025(3) 0.027(3) 0.018(3) 0.001(3) 0.001(3) 0.003(3) 
C112 0.025(3) 0.026(3) 0.028(4) 0.003(3) 0.000(3) 0.007(3) 
C113 0.039(4) 0.028(4) 0.024(4) 0.005(3) -0.002(3) 0.005(3) 
C114 0.037(4) 0.036(4) 0.025(4) 0.005(3) 0.010(3) 0.002(3) 
C115 0.023(4) 0.043(4) 0.034(4) 0.009(3) 0.003(3) 0.001(3) 
C116 0.026(4) 0.041(4) 0.031(4) 0.013(3) -0.002(3) 0.007(3) 
C121 0.025(3) 0.031(4) 0.029(4) 0.012(3) 0.002(3) 0.009(3) 
C122 0.028(4) 0.033(4) 0.040(4) 0.008(3) 0.005(3) 0.005(3) 
C123 0.047(5) 0.051(5) 0.031(4) 0.005(4) 0.003(4) 0.024(4) 
C124 0.042(5) 0.064(6) 0.035(4) 0.020(4) 0.019(4) 0.028(4) 
C125 0.041(5) 0.060(6) 0.050(5) 0.031(5) 0.019(4) 0.018(4) 
C126 0.033(4) 0.030(4) 0.049(5) 0.016(4) 0.008(4) 0.003(3) 
C211 0.029(4) 0.027(4) 0.027(4) 0.002(3) 0.008(3) -0.004(3) 
C212 0.045(5) 0.032(4) 0.045(5) 0.007(4) 0.019(4) 0.012(4) 
C213 0.070(7) 0.042(5) 0.057(6) 0.011(4) 0.042(5) 0.018(5) 
C214 0.067(6) 0.045(5) 0.038(5) 0.000(4) 0.026(5) 0.001(5) 
C215 0.054(6) 0.062(6) 0.029(4) 0.011(4) 0.008(4) 0.005(5) 
C216 0.038(4) 0.051(5) 0.032(4) 0.009(4) 0.008(3) 0.013(4) 
C221 0.032(4) 0.026(4) 0.027(4) 0.007(3) 0.014(3) -0.003(3) 
C222 0.038(4) 0.035(4) 0.033(4) 0.003(3) 0.012(3) 0.001(3) 
C223 0.063(6) 0.037(5) 0.037(5) 0.003(4) 0.017(4) 0.015(4) 
C224 0.056(5) 0.032(4) 0.032(4) -0.003(3) 0.020(4) -0.009(4) 
C225 0.043(5) 0.049(5) 0.044(5) 0.009(4) 0.002(4) -0.012(4) 
C226 0.040(5) 0.042(5) 0.042(5) 0.009(4) 0.008(4) 0.009(4) 
 
_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 2.218(2) . ? 
Au1 Cl1 2.306(2) . ? 
Au1 Au2 3.1112(7) . ? 
Au2 P2 2.224(2) . ? 
Au2 Cl2 2.309(2) . ? 
P1 O1 1.597(5) . ? 
P1 C111 1.794(7) . ? 
P1 C121 1.795(8) . ? 
P2 O2 1.582(6) . ? 
P2 C221 1.797(7) . ? 
P2 C211 1.811(8) . ? 
O1 H1 0.99 . ? 
O2 H2 0.91 . ? 
C111 C116 1.391(10) . ? 
C111 C112 1.398(10) . ? 
C112 C113 1.361(11) . ? 
C112 H112 0.96 . ? 
C113 C114 1.402(11) . ? 
C113 H113 0.96 . ? 
C114 C115 1.374(11) . ? 
C114 H114 0.96 . ? 
C115 C116 1.393(11) . ? 
C115 H115 0.96 . ? 
C116 H116 0.96 . ? 
C121 C122 1.392(11) . ? 
C121 C126 1.408(11) . ? 
C122 C123 1.414(12) . ? 
C122 H122 0.96 . ? 
C123 C124 1.376(14) . ? 
C123 H123 0.96 . ? 
C124 C125 1.379(14) . ? 
C124 H124 0.96 . ? 
C125 C126 1.369(13) . ? 
C125 H125 0.96 . ? 
C126 H126 0.96 . ? 
C211 C212 1.382(11) . ? 
C211 C216 1.387(11) . ? 
C212 C213 1.397(13) . ? 
C212 H212 0.96 . ? 
C213 C214 1.38(2) . ? 
C213 H213 0.96 . ? 
C214 C215 1.353(15) . ? 
C214 H214 0.96 . ? 
C215 C216 1.388(12) . ? 
C215 H215 0.96 . ? 
C216 H216 0.96 . ? 
C221 C222 1.381(12) . ? 
C221 C226 1.383(12) . ? 
C222 C223 1.400(12) . ? 
C222 H222 0.96 . ? 
C223 C224 1.380(14) . ? 
C223 H223 0.96 . ? 
C224 C225 1.371(14) . ? 
C224 H224 0.96 . ? 
C225 C226 1.410(13) . ? 
C225 H225 0.96 . ? 
C226 H226 0.96 . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
P1 Au1 Cl1 169.18(7) . . ? 
P1 Au1 Au2 99.42(5) . . ? 
Cl1 Au1 Au2 91.40(5) . . ? 
P2 Au2 Cl2 170.85(7) . . ? 
P2 Au2 Au1 96.01(5) . . ? 
Cl2 Au2 Au1 91.07(5) . . ? 
O1 P1 C111 103.6(3) . . ? 
O1 P1 C121 103.1(3) . . ? 
C111 P1 C121 107.8(3) . . ? 
O1 P1 Au1 117.1(2) . . ? 
C111 P1 Au1 110.5(2) . . ? 
C121 P1 Au1 113.9(2) . . ? 
O2 P2 C221 106.2(4) . . ? 
O2 P2 C211 102.2(3) . . ? 
C221 P2 C211 105.3(3) . . ? 
O2 P2 Au2 118.3(2) . . ? 
C221 P2 Au2 111.9(3) . . ? 
C211 P2 Au2 111.6(3) . . ? 
P1 O1 H1 119.7(2) . . ? 
P2 O2 H2 112.3(2) . . ? 
C116 C111 C112 119.1(7) . . ? 
C116 C111 P1 120.6(6) . . ? 
C112 C111 P1 120.2(5) . . ? 
C113 C112 C111 121.1(7) . . ? 
C113 C112 H112 119.3(4) . . ? 
C111 C112 H112 119.6(4) . . ? 
C112 C113 C114 119.5(7) . . ? 
C112 C113 H113 120.3(4) . . ? 
C114 C113 H113 120.2(5) . . ? 
C115 C114 C113 120.5(7) . . ? 
C115 C114 H114 119.8(5) . . ? 
C113 C114 H114 119.7(5) . . ? 
C114 C115 C116 119.8(7) . . ? 
C114 C115 H115 120.1(5) . . ? 
C116 C115 H115 120.1(4) . . ? 
C111 C116 C115 120.0(7) . . ? 
C111 C116 H116 119.9(4) . . ? 
C115 C116 H116 120.1(4) . . ? 
C122 C121 C126 118.9(7) . . ? 
C122 C121 P1 122.7(6) . . ? 
C126 C121 P1 118.3(6) . . ? 
C121 C122 C123 119.4(8) . . ? 
C121 C122 H122 119.9(5) . . ? 
C123 C122 H122 120.7(5) . . ? 
C124 C123 C122 120.4(8) . . ? 
C124 C123 H123 120.0(5) . . ? 
C122 C123 H123 119.6(5) . . ? 
C123 C124 C125 119.8(8) . . ? 
C123 C124 H124 120.0(5) . . ? 
C125 C124 H124 120.2(5) . . ? 
C126 C125 C124 121.0(9) . . ? 
C126 C125 H125 119.8(6) . . ? 
C124 C125 H125 119.2(5) . . ? 
C125 C126 C121 120.5(9) . . ? 
C125 C126 H126 120.1(6) . . ? 
C121 C126 H126 119.4(5) . . ? 
C212 C211 C216 119.8(7) . . ? 
C212 C211 P2 121.2(6) . . ? 
C216 C211 P2 119.0(6) . . ? 
C211 C212 C213 119.8(9) . . ? 
C211 C212 H212 119.9(5) . . ? 
C213 C212 H212 120.3(6) . . ? 
C214 C213 C212 119.6(9) . . ? 
C214 C213 H213 120.1(6) . . ? 
C212 C213 H213 120.3(6) . . ? 
C215 C214 C213 120.5(9) . . ? 
C215 C214 H214 119.9(6) . . ? 
C213 C214 H214 119.6(6) . . ? 
C214 C215 C216 120.9(9) . . ? 
C214 C215 H215 119.4(6) . . ? 
C216 C215 H215 119.7(6) . . ? 
C215 C216 C211 119.4(8) . . ? 
C215 C216 H216 120.4(6) . . ? 
C211 C216 H216 120.2(5) . . ? 
C222 C221 C226 120.6(7) . . ? 
C222 C221 P2 119.2(6) . . ? 
C226 C221 P2 120.2(6) . . ? 
C221 C222 C223 120.2(8) . . ? 
C221 C222 H222 119.7(5) . . ? 
C223 C222 H222 120.1(6) . . ? 
C224 C223 C222 119.6(9) . . ? 
C224 C223 H223 120.4(5) . . ? 
C222 C223 H223 119.9(6) . . ? 
C225 C224 C223 120.1(8) . . ? 
C225 C224 H224 119.9(5) . . ? 
C223 C224 H224 120.0(5) . . ? 
C224 C225 C226 121.0(9) . . ? 
C224 C225 H225 119.6(5) . . ? 
C226 C225 H225 119.4(6) . . ? 
C221 C226 C225 118.5(8) . . ? 
C221 C226 H226 120.7(5) . . ? 
C225 C226 H226 120.8(6) . . ? 
 
_refine_diff_density_max    4.400 
_refine_diff_density_min   -1.772 
_refine_diff_density_rms    0.205 

#=END 
data_HOL17 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C75 H66 Au6 B3 Cl9 F6 O6 P6' 
_chemical_formula_weight          2896.38 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 'B'  'B'   0.0013   0.0007 
 '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' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 '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            hexagonal
_symmetry_space_group_name_H-M    P6(3)/m
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 '-x, -y, z+1/2' 
 'y, -x+y, z+1/2' 
 'x-y, x, z+1/2' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 'x, y, -z-1/2' 
 '-y, x-y, -z-1/2' 
 '-x+y, -x, -z-1/2' 
 
_cell_length_a                    15.709(1) 
_cell_length_b                    15.709(1) 
_cell_length_c                    23.705(1) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      5066.0(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     196(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       19 
_cell_measurement_theta_max       24
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.899 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2700 
_exptl_absorpt_coefficient_mu     9.040 
_exptl_absorpt_correction_type    DIFABS 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       196(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        'Enraf Nonius CAD4' 
_diffrn_measurement_method        omega-scans 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   '3600 s' 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7974 
_diffrn_reflns_av_R_equivalents   0.0502 
_diffrn_reflns_av_sigmaI/netI     0.0436 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          2.99 
_diffrn_reflns_theta_max          26.96 
_reflns_number_total              3755 
_reflns_number_observed           2480 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'Enraf Nonius CAD4' 
_computing_cell_refinement        'Enraf Nonius CAD4' 
_computing_data_reduction         CADSHEL 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     Siemens-XTL-PLUS
_computing_publication_material   'SHELXL-93 (Sheldrick, 1993)'  
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 490 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.0000P] 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      SHELXL 
_refine_ls_extinction_coef        0.00021(7) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          3265 
_refine_ls_number_parameters      175 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0762 
_refine_ls_R_factor_obs           0.0363 
_refine_ls_wR_factor_all          0.1413 
_refine_ls_wR_factor_obs          0.0954 
_refine_ls_goodness_of_fit_all    1.038 
_refine_ls_goodness_of_fit_obs    1.133 
_refine_ls_restrained_S_all       1.363 
_refine_ls_restrained_S_obs       1.133 
_refine_ls_shift/esd_max          0.001 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Au Au 0.53648(2) 0.29799(2) 0.170314(11) 0.03005(13) Uani 1 d . . 
Cl1 Cl 0.5485(2) 0.3932(2) 0.2500 0.0349(6) Uani 1 d S . 
P P 0.50439(14) 0.20812(14) 0.09169(8) 0.0283(4) Uani 1 d . . 
O O 0.5905(3) 0.2369(4) 0.0483(2) 0.0319(11) Uani 1 d . . 
B1 B 0.6667 0.3333 0.0280(6) 0.031(3) Uani 1 d S . 
F1 F 0.6667 0.3333 -0.0301(3) 0.039(2) Uani 1 d S . 
C11 C 0.4089(5) 0.2129(5) 0.0529(3) 0.0315(15) Uani 1 d . . 
C12 C 0.4117(6) 0.2209(5) -0.0052(4) 0.039(2) Uani 1 d . . 
H12 H 0.4658(6) 0.2236(5) -0.0258(4) 0.059 Uiso 1 d R . 
C13 C 0.3360(7) 0.2258(6) -0.0331(4) 0.047(2) Uani 1 d . . 
H13 H 0.3378(7) 0.2315(6) -0.0735(4) 0.070 Uiso 1 d R . 
C14 C 0.2588(7) 0.2218(7) -0.0037(5) 0.055(2) Uani 1 d . . 
H14 H 0.2072(7) 0.2252(7) -0.0236(5) 0.082 Uiso 1 d R . 
C15 C 0.2559(7) 0.2132(8) 0.0538(5) 0.058(3) Uani 1 d . . 
H15 H 0.2012(7) 0.2099(8) 0.0740(5) 0.087 Uiso 1 d R . 
C16 C 0.3290(6) 0.2096(7) 0.0821(4) 0.045(2) Uani 1 d . . 
H16 H 0.3271(6) 0.2058(7) 0.1226(4) 0.067 Uiso 1 d R . 
C21 C 0.4663(6) 0.0815(6) 0.1073(4) 0.035(2) Uani 1 d . . 
C22 C 0.4985(7) 0.0289(7) 0.0740(5) 0.057(3) Uani 1 d . . 
H22 H 0.5424(7) 0.0616(7) 0.0430(5) 0.086 Uiso 1 d R . 
C23 C 0.4688(10) -0.0638(8) 0.0868(6) 0.072(3) Uani 1 d . . 
H23 H 0.4939(10) -0.0975(8) 0.0646(6) 0.109 Uiso 1 d R . 
C24 C 0.4081(9) -0.1124(8) 0.1283(6) 0.074(3) Uani 1 d . . 
H24 H 0.3852(9) -0.1810(8) 0.1346(6) 0.110 Uiso 1 d R . 
C25 C 0.3759(8) -0.0622(7) 0.1637(4) 0.058(3) Uani 1 d . . 
H25 H 0.3324(8) -0.0942(7) 0.1950(4) 0.087 Uiso 1 d R . 
C26 C 0.4073(7) 0.0347(6) 0.1520(4) 0.046(2) Uani 1 d . . 
H26 H 0.3870(7) 0.0711(6) 0.1756(4) 0.070 Uiso 1 d R . 
C C 0.3153(16) 0.4160(18) 0.2500 0.110(8) Uani 1 d S . 
H1 H 0.3055(16) 0.4717(18) 0.2500 0.166 Uiso 1 d SR . 
H2 H 0.3849(16) 0.4401(18) 0.2500 0.166 Uiso 1 d SR . 
Cl Cl 0.2669(6) 0.3485(4) 0.1896(3) 0.174(3) Uani 1 d . . 
B2 B 0.3333 -0.3333 0.2500 0.042(5) Uani 1 d S . 
F2 F 0.3199(10) -0.2541(9) 0.2500 0.118(5) Uani 1 d S . 
F3 F 0.3333 -0.3333 0.1885(13) 0.127(12) Uani 0.50 d SP . 
 
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 0.0302(2) 0.0294(2) 0.0299(2) -0.00159(12) -0.00141(12) 0.01436(12) 
Cl1 0.0433(15) 0.0357(13) 0.0289(13) 0.000 0.000 0.0221(12) 
P 0.0256(9) 0.0266(9) 0.0314(10) -0.0023(7) -0.0025(7) 0.0120(8) 
O 0.027(2) 0.029(3) 0.039(3) -0.001(2) 0.002(2) 0.013(2) 
B1 0.040(5) 0.040(5) 0.015(6) 0.000 0.000 0.020(2) 
F1 0.046(3) 0.046(3) 0.026(4) 0.000 0.000 0.0230(14) 
C11 0.033(4) 0.021(3) 0.039(4) -0.002(3) -0.007(3) 0.013(3) 
C12 0.035(4) 0.039(4) 0.042(4) 0.010(4) 0.001(4) 0.018(3) 
C13 0.055(5) 0.044(5) 0.041(5) 0.005(4) -0.012(4) 0.025(4) 
C14 0.048(5) 0.051(5) 0.077(7) -0.008(5) -0.023(5) 0.034(4) 
C15 0.047(5) 0.069(7) 0.073(7) -0.016(6) -0.009(5) 0.040(5) 
C16 0.040(5) 0.063(6) 0.043(5) -0.002(4) -0.001(4) 0.033(4) 
C21 0.032(4) 0.031(4) 0.042(4) -0.005(3) -0.009(3) 0.017(3) 
C22 0.056(6) 0.030(4) 0.084(8) 0.002(5) 0.015(5) 0.020(4) 
C23 0.096(9) 0.053(7) 0.086(9) 0.012(6) 0.021(7) 0.051(7) 
C24 0.080(8) 0.043(6) 0.100(10) 0.002(6) -0.022(7) 0.031(6) 
C25 0.071(7) 0.043(5) 0.045(6) 0.011(4) -0.012(5) 0.016(5) 
C26 0.051(5) 0.034(4) 0.038(5) -0.001(4) 0.000(4) 0.009(4) 
C 0.076(14) 0.100(17) 0.153(22) 0.000 0.000 0.042(13) 
Cl 0.225(7) 0.120(4) 0.130(4) -0.021(3) 0.017(4) 0.052(4) 
B2 0.044(8) 0.044(8) 0.039(13) 0.000 0.000 0.022(4) 
F2 0.118(10) 0.092(9) 0.167(14) 0.000 0.000 0.070(8) 
F3 0.156(19) 0.156(19) 0.069(18) 0.000 0.000 0.078(10) 
 
_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 P 2.238(2) . ? 
Au Cl1 2.357(2) . ? 
Au Au 3.1725(5) 3_665 ? 
Au Au 3.1725(5) 2_655 ? 
Cl1 Au 2.357(2) 10_556 ? 
P O 1.576(5) . ? 
P C11 1.793(7) . ? 
P C21 1.806(8) . ? 
O B1 1.464(7) . ? 
B1 F1 1.378(15) . ? 
B1 O 1.464(7) 2_655 ? 
B1 O 1.464(7) 3_665 ? 
C11 C12 1.381(12) . ? 
C11 C16 1.410(11) . ? 
C12 C13 1.397(12) . ? 
C12 H12 0.96 . ? 
C13 C14 1.373(13) . ? 
C13 H13 0.96 . ? 
C14 C15 1.368(14) . ? 
C14 H14 0.96 . ? 
C15 C16 1.356(12) . ? 
C15 H15 0.96 . ? 
C16 H16 0.96 . ? 
C21 C26 1.355(12) . ? 
C21 C22 1.407(12) . ? 
C22 C23 1.323(14) . ? 
C22 H22 0.96 . ? 
C23 C24 1.31(2) . ? 
C23 H23 0.96 . ? 
C24 C25 1.41(2) . ? 
C24 H24 0.96 . ? 
C25 C26 1.373(13) . ? 
C25 H25 0.96 . ? 
C26 H26 0.96 . ? 
C Cl 1.717(14) . ? 
C Cl 1.717(14) 10_556 ? 
C H1 0.96 . ? 
C H2 0.96 . ? 
B2 F2 1.362(12) . ? 
B2 F2 1.362(12) 2_545 ? 
B2 F2 1.362(12) 3_655 ? 
B2 F3 1.46(3) . ? 
B2 F3 1.46(3) 10_556 ? 
 
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 Cl1 171.38(8) . . ? 
P Au Au 108.92(5) . 3_665 ? 
Cl1 Au Au 77.11(7) . 3_665 ? 
P Au Au 76.91(5) . 2_655 ? 
Cl1 Au Au 111.67(6) . 2_655 ? 
Au Au Au 60.0 3_665 2_655 ? 
Au Cl1 Au 106.51(10) . 10_556 ? 
O P C11 105.6(3) . . ? 
O P C21 102.4(3) . . ? 
C11 P C21 109.2(3) . . ? 
O P Au 118.2(2) . . ? 
C11 P Au 109.3(3) . . ? 
C21 P Au 111.7(3) . . ? 
B1 O P 130.7(5) . . ? 
F1 B1 O 109.2(5) . 2_655 ? 
F1 B1 O 109.2(5) . . ? 
O B1 O 109.8(5) 2_655 . ? 
F1 B1 O 109.2(5) . 3_665 ? 
O B1 O 109.8(5) 2_655 3_665 ? 
O B1 O 109.8(5) . 3_665 ? 
C12 C11 C16 118.7(7) . . ? 
C12 C11 P 121.7(6) . . ? 
C16 C11 P 119.6(6) . . ? 
C11 C12 C13 119.2(8) . . ? 
C11 C12 H12 119.9(5) . . ? 
C13 C12 H12 120.9(5) . . ? 
C14 C13 C12 120.9(8) . . ? 
C14 C13 H13 119.7(5) . . ? 
C12 C13 H13 119.5(5) . . ? 
C15 C14 C13 119.8(8) . . ? 
C15 C14 H14 120.4(6) . . ? 
C13 C14 H14 119.9(5) . . ? 
C16 C15 C14 120.6(9) . . ? 
C16 C15 H15 120.2(6) . . ? 
C14 C15 H15 119.2(6) . . ? 
C15 C16 C11 120.8(8) . . ? 
C15 C16 H16 119.7(6) . . ? 
C11 C16 H16 119.4(5) . . ? 
C26 C21 C22 118.0(8) . . ? 
C26 C21 P 121.2(6) . . ? 
C22 C21 P 120.8(7) . . ? 
C23 C22 C21 119.0(10) . . ? 
C23 C22 H22 121.8(7) . . ? 
C21 C22 H22 119.2(5) . . ? 
C24 C23 C22 124.4(11) . . ? 
C24 C23 H23 117.9(7) . . ? 
C22 C23 H23 117.7(7) . . ? 
C23 C24 C25 118.7(10) . . ? 
C23 C24 H24 121.6(7) . . ? 
C25 C24 H24 119.7(6) . . ? 
C26 C25 C24 117.9(10) . . ? 
C26 C25 H25 120.3(6) . . ? 
C24 C25 H25 121.8(6) . . ? 
C21 C26 C25 122.0(9) . . ? 
C21 C26 H26 118.2(5) . . ? 
C25 C26 H26 119.8(6) . . ? 
Cl C Cl 113.1(14) . 10_556 ? 
Cl C H1 109.8(8) . . ? 
Cl C H1 109.8(8) 10_556 . ? 
Cl C H2 108.0(7) . . ? 
Cl C H2 108.0(7) 10_556 . ? 
H1 C H2 108.0 . . ? 
F2 B2 F2 120.000(1) . 2_545 ? 
F2 B2 F2 120.000(2) . 3_655 ? 
F2 B2 F2 120.000(2) 2_545 3_655 ? 
F2 B2 F3 90.000(1) . . ? 
F2 B2 F3 90.000(1) 2_545 . ? 
F2 B2 F3 90.0 3_655 . ? 
F2 B2 F3 90.000(1) . 10_556 ? 
F2 B2 F3 90.000(1) 2_545 10_556 ? 
F2 B2 F3 90.0 3_655 10_556 ? 
F3 B2 F3 180.000(2) . 10_556 ? 
 
_refine_diff_density_max    3.989 
_refine_diff_density_min   -0.782 
_refine_diff_density_rms    0.188