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

 
data_import 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C30 H26 Au Cl3 N2 O5 P' 
_chemical_formula_weight          828.81 
 
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' 
 'Au'  'Au'  -2.0133   8.8022 
 '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' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 '-x, y, z+1/2' 
 'x, y+1/2, -z+1/2' 
 
_cell_length_a                    7.894(5) 
_cell_length_b                    15.290(5) 
_cell_length_c                    25.892(5) 
_cell_angle_alpha                 90.028(5) 
_cell_angle_beta                  90.039(5) 
_cell_angle_gamma                 90.581(5) 
_cell_volume                      3125(2) 
_cell_formula_units_Z             4 
_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           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.762 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1620 
_exptl_absorpt_coefficient_mu     5.057 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_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             13901 
_diffrn_reflns_av_R_equivalents   0.0541 
_diffrn_reflns_av_sigmaI/netI     0.0541 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -32 
_diffrn_reflns_limit_l_max        33 
_diffrn_reflns_theta_min          2.06 
_diffrn_reflns_theta_max          27.60 
_reflns_number_total              6371 
_reflns_number_gt                 5012 
_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)+(0.0976P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.027(11) 
_refine_ls_number_reflns          6371 
_refine_ls_number_parameters      379 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0684 
_refine_ls_R_factor_gt            0.0512 
_refine_ls_wR_factor_ref          0.1509 
_refine_ls_wR_factor_gt           0.1397 
_refine_ls_goodness_of_fit_ref    1.053 
_refine_ls_restrained_S_all       1.053 
_refine_ls_shift/su_max           0.002 
_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 0.64925(3) 0.75468(5) 0.886742(12) 0.04199(13) Uani 1 1 d . . . 
P1 P 0.5561(3) 0.94637(16) 0.93693(9) 0.0383(5) Uani 1 1 d . . . 
Cl1 Cl 0.6418(5) 0.6072(3) 0.8740(2) 0.0687(11) Uani 1 1 d . . . 
N1 N 0.6539(12) 0.8881(9) 0.8923(4) 0.044(3) Uani 1 1 d . . . 
C1 C 0.5941(15) 0.7316(10) 0.7728(5) 0.070(4) Uani 1 1 d . . . 
H01A H 0.5590 0.6745 0.7796 0.084 Uiso 1 1 calc R . . 
O1 O 0.7510(17) 0.2121(15) 0.1783(9) 0.209(11) Uani 1 1 d . . . 
Cl2 Cl 0.7012(3) 0.73050(18) 0.97114(11) 0.0545(6) Uani 1 1 d . . . 
N2 N 0.6308(11) 0.7851(7) 0.8119(3) 0.050(3) Uani 1 1 d . . . 
C2 C 0.6773(12) 0.8724(8) 0.8017(4) 0.051(3) Uani 1 1 d . . . 
O2 O 0.9869(18) 0.2937(19) 0.1569(7) 0.218(16) Uani 1 1 d . . . 
C3 C 0.7076(18) 0.9044(12) 0.7501(5) 0.077(4) Uani 1 1 d . . . 
O3 O 0.796(6) 0.329(2) 0.2037(17) 0.32(2) Uani 1 1 d . . . 
Cl3 Cl 0.8903(3) 0.2559(4) 0.19310(11) 0.0647(6) Uani 1 1 d . . . 
O4 O 0.985(2) 0.2248(15) 0.2332(7) 0.194(10) Uani 1 1 d . . . 
O5 O 0.6279(14) 0.8970(9) 0.1325(5) 0.093(3) Uani 1 1 d . . . 
C5 C 0.7102(12) 0.9304(10) 0.8410(5) 0.056(3) Uani 1 1 d . . . 
C6 C 0.7588(17) 0.9989(13) 0.8358(6) 0.098(7) Uani 1 1 d . . . 
C7 C 0.8029(18) 1.0387(10) 0.7872(7) 0.080(5) Uani 1 1 d . . . 
H7A H 0.8519 1.0941 0.7850 0.096 Uiso 1 1 calc R . . 
C8 C 0.7675(17) 0.9891(12) 0.7448(6) 0.076(5) Uani 1 1 d . . . 
H8A H 0.7838 1.0125 0.7120 0.091 Uiso 1 1 calc R . . 
C9 C 0.6615(19) 0.8436(16) 0.7117(5) 0.091(6) Uani 1 1 d . . . 
H9A H 0.6676 0.8609 0.6774 0.110 Uiso 1 1 calc R . . 
C10 C 0.6073(16) 0.759(2) 0.7225(5) 0.087(5) Uani 1 1 d . . . 
H10A H 0.5798 0.7213 0.6957 0.105 Uiso 1 1 calc R . . 
C11 C 0.3385(14) 1.0066(9) 0.8604(6) 0.063(3) Uani 1 1 d . . . 
H11A H 0.3356 0.9494 0.8484 0.076 Uiso 1 1 calc R . . 
C12 C 0.4400(12) 1.0307(7) 0.9041(4) 0.041(2) Uani 1 1 d . . . 
C13 C 0.4408(14) 1.1171(7) 0.9206(4) 0.052(2) Uani 1 1 d . . . 
H13A H 0.5037 1.1336 0.9495 0.062 Uiso 1 1 calc R . . 
C14 C 0.3463(17) 1.1792(10) 0.8936(5) 0.066(4) Uani 1 1 d . . . 
H14A H 0.3530 1.2376 0.9034 0.079 Uiso 1 1 calc R . . 
C15 C 0.2459(19) 1.1559(8) 0.8537(5) 0.069(4) Uani 1 1 d . . . 
H15A H 0.1776 1.1970 0.8376 0.082 Uiso 1 1 calc R . . 
C16 C 0.1524(13) 0.7925(9) 0.9695(6) 0.057(3) Uani 1 1 d . . . 
H16A H 0.0639 0.7657 0.9516 0.068 Uiso 1 1 calc R . . 
C21 C 0.4049(12) 0.8808(6) 0.9729(4) 0.041(2) Uani 1 1 d . . . 
C22 C 0.4189(16) 0.8686(7) 1.0245(4) 0.053(3) Uani 1 1 d . . . 
H22A H 0.5089 0.8931 1.0429 0.064 Uiso 1 1 calc R . . 
C23 C 0.2952(19) 0.8183(9) 1.0496(5) 0.069(3) Uani 1 1 d . . . 
H23A H 0.3029 0.8096 1.0850 0.083 Uiso 1 1 calc R . . 
C24 C 0.1665(16) 0.7828(9) 1.0235(6) 0.071(4) Uani 1 1 d . . . 
H24A H 0.0842 0.7509 1.0412 0.085 Uiso 1 1 calc R . . 
C25 C 0.2721(13) 0.8426(7) 0.9434(5) 0.049(2) Uani 1 1 d . . . 
H25A H 0.2655 0.8508 0.9079 0.058 Uiso 1 1 calc R . . 
C26 C 0.2459(19) 1.0704(10) 0.8370(5) 0.066(4) Uani 1 1 d . . . 
H26A H 0.1799 1.0554 0.8085 0.079 Uiso 1 1 calc R . . 
C31 C 0.7048(12) 0.9959(7) 0.9811(4) 0.040(2) Uani 1 1 d . . . 
C32 C 0.8763(11) 0.9816(7) 0.9713(5) 0.046(2) Uani 1 1 d . . . 
H32A H 0.9121 0.9494 0.9428 0.055 Uiso 1 1 calc R . . 
C33 C 0.9926(19) 1.0186(8) 1.0068(7) 0.066(4) Uani 1 1 d . . . 
H33A H 1.1074 1.0074 1.0028 0.079 Uiso 1 1 calc R . . 
C34 C 0.9444(17) 1.0676(8) 1.0449(6) 0.069(4) Uani 1 1 d . . . 
H34A H 1.0257 1.0941 1.0659 0.082 Uiso 1 1 calc R . . 
C35 C 0.7704(17) 1.0816(8) 1.0552(5) 0.060(3) Uani 1 1 d . . . 
H35A H 0.7366 1.1154 1.0831 0.072 Uiso 1 1 calc R . . 
C36 C 0.6545(13) 1.0444(7) 1.0230(5) 0.046(2) Uani 1 1 d . . . 
H36A H 0.5396 1.0518 1.0294 0.055 Uiso 1 1 calc R . . 
C40 C 0.925(3) 0.8925(12) 0.1409(10) 0.111(6) Uani 1 1 d . . . 
H40A H 0.9162 0.8529 0.1122 0.166 Uiso 1 1 calc R . . 
H40B H 0.9771 0.8634 0.1695 0.166 Uiso 1 1 calc R . . 
H40C H 0.9922 0.9424 0.1312 0.166 Uiso 1 1 calc R . . 
C41 C 0.756(2) 0.9210(9) 0.1557(6) 0.065(4) Uani 1 1 d . . . 
C42 C 0.739(3) 0.9814(14) 0.1990(7) 0.107(6) Uani 1 1 d . . . 
H42A H 0.6211 0.9943 0.2043 0.161 Uiso 1 1 calc R . . 
H42B H 0.7998 1.0345 0.1917 0.161 Uiso 1 1 calc R . . 
H42C H 0.7839 0.9551 0.2297 0.161 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 
Au1 N2 1.998(8) . ? 
Au1 N1 2.045(13) . ? 
Au1 Cl2 2.254(3) . ? 
Au1 Cl1 2.278(5) . ? 
P1 N1 1.656(11) . ? 
P1 C31 1.799(9) . ? 
P1 C12 1.802(10) . ? 
P1 C21 1.809(10) . ? 
N1 C5 1.540(18) . ? 
C1 N2 1.332(15) . ? 
C1 C10 1.37(2) . ? 
O1 Cl3 1.338(14) . ? 
N2 C2 1.407(16) . ? 
C2 C5 1.373(18) . ? 
C2 C3 1.441(16) . ? 
O2 Cl3 1.337(15) . ? 
C3 C8 1.38(2) . ? 
C3 C9 1.41(3) . ? 
O3 Cl3 1.38(3) . ? 
Cl3 O4 1.368(15) . ? 
O5 C41 1.226(18) . ? 
C5 C6 1.12(2) . ? 
C6 C7 1.438(18) . ? 
C7 C8 1.36(2) . ? 
C9 C10 1.38(3) . ? 
C11 C26 1.367(19) . ? 
C11 C12 1.432(17) . ? 
C12 C13 1.388(14) . ? 
C13 C14 1.401(17) . ? 
C14 C15 1.347(19) . ? 
C15 C26 1.376(19) . ? 
C16 C25 1.386(16) . ? 
C16 C24 1.41(2) . ? 
C21 C22 1.356(15) . ? 
C21 C25 1.416(15) . ? 
C22 C23 1.396(18) . ? 
C23 C24 1.331(19) . ? 
C31 C36 1.374(15) . ? 
C31 C32 1.398(14) . ? 
C32 C33 1.414(18) . ? 
C33 C34 1.30(2) . ? 
C34 C35 1.42(2) . ? 
C35 C36 1.358(16) . ? 
C40 C41 1.46(3) . ? 
C41 C42 1.46(2) . ? 
 
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 
N2 Au1 N1 80.5(4) . . ? 
N2 Au1 Cl2 172.7(3) . . ? 
N1 Au1 Cl2 95.4(3) . . ? 
N2 Au1 Cl1 95.1(3) . . ? 
N1 Au1 Cl1 175.7(3) . . ? 
Cl2 Au1 Cl1 88.88(15) . . ? 
N1 P1 C31 111.4(5) . . ? 
N1 P1 C12 107.4(5) . . ? 
C31 P1 C12 109.4(5) . . ? 
N1 P1 C21 111.7(5) . . ? 
C31 P1 C21 109.3(5) . . ? 
C12 P1 C21 107.5(5) . . ? 
C5 N1 P1 120.7(9) . . ? 
C5 N1 Au1 111.2(8) . . ? 
P1 N1 Au1 125.5(6) . . ? 
N2 C1 C10 121.1(17) . . ? 
C1 N2 C2 119.5(10) . . ? 
C1 N2 Au1 127.6(10) . . ? 
C2 N2 Au1 112.7(7) . . ? 
C5 C2 N2 121.2(10) . . ? 
C5 C2 C3 116.0(14) . . ? 
N2 C2 C3 122.5(13) . . ? 
C8 C3 C9 129.3(15) . . ? 
C8 C3 C2 117.6(15) . . ? 
C9 C3 C2 112.9(16) . . ? 
O2 Cl3 O1 118.5(14) . . ? 
O2 Cl3 O4 111.7(10) . . ? 
O1 Cl3 O4 119.6(14) . . ? 
O2 Cl3 O3 96(2) . . ? 
O1 Cl3 O3 90.9(19) . . ? 
O4 Cl3 O3 115.7(19) . . ? 
C6 C5 C2 125.1(17) . . ? 
C6 C5 N1 126.2(14) . . ? 
C2 C5 N1 108.4(12) . . ? 
C5 C6 C7 125(2) . . ? 
C8 C7 C6 115.0(17) . . ? 
C7 C8 C3 120.5(14) . . ? 
C10 C9 C3 123.3(14) . . ? 
C1 C10 C9 120.1(17) . . ? 
C26 C11 C12 118.0(12) . . ? 
C13 C12 C11 118.9(10) . . ? 
C13 C12 P1 122.6(8) . . ? 
C11 C12 P1 118.4(8) . . ? 
C12 C13 C14 119.6(11) . . ? 
C15 C14 C13 121.3(14) . . ? 
C14 C15 C26 119.0(12) . . ? 
C25 C16 C24 119.2(11) . . ? 
C22 C21 C25 122.3(10) . . ? 
C22 C21 P1 122.0(8) . . ? 
C25 C21 P1 115.7(8) . . ? 
C21 C22 C23 118.5(12) . . ? 
C24 C23 C22 121.1(13) . . ? 
C23 C24 C16 121.3(12) . . ? 
C16 C25 C21 117.6(11) . . ? 
C11 C26 C15 122.9(13) . . ? 
C36 C31 C32 121.0(9) . . ? 
C36 C31 P1 122.5(8) . . ? 
C32 C31 P1 116.5(8) . . ? 
C31 C32 C33 116.4(11) . . ? 
C34 C33 C32 122.2(13) . . ? 
C33 C34 C35 121.3(11) . . ? 
C36 C35 C34 118.1(12) . . ? 
C35 C36 C31 120.8(11) . . ? 
O5 C41 C42 119.1(17) . . ? 
O5 C41 C40 122.2(17) . . ? 
C42 C41 C40 118.8(16) . . ? 
 
_diffrn_measured_fraction_theta_max    0.990 
_diffrn_reflns_theta_full              27.60 
_diffrn_measured_fraction_theta_full   0.990 
_refine_diff_density_max    0.774 
_refine_diff_density_min   -1.596 
_refine_diff_density_rms    0.304 
