# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1724 data_l-6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C17 H32 I2 P2 Pt' _chemical_formula_weight 747.26 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' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M P3(2)21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 'y, x, -z' 'x-y, -y, -z+1/3' '-x, -x+y, -z+2/3' _cell_length_a 12.699(3) _cell_length_b 12.699(2) _cell_length_c 11.995(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1675.1(5) _cell_formula_units_Z 3 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 205 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.222 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1044 _exptl_absorpt_coefficient_mu 9.186 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.788110 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details ; G M Sheldrick. SADABS: A program for absorption correction with the Siemens SMART system; University of G\"ottingen: Germany,1996. ; _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 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 'none' _diffrn_reflns_number 11003 _diffrn_reflns_av_R_equivalents 0.0530 _diffrn_reflns_av_sigmaI/netI 0.0430 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 27.54 _reflns_number_total 2589 _reflns_number_gt 2331 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Siemens, 1995b)' _computing_cell_refinement 'SAINT (Siemens, 1995b)' _computing_data_reduction 'SAINT (Siemens, 1995b)' _computing_structure_solution 'SHELXTL (Siemens, 1995a)' _computing_structure_refinement 'SHELXTL (Siemens, 1995a)' _computing_molecular_graphics 'SHELXTL (Siemens, 1995a)' _computing_publication_material 'SHELXTL (Siemens, 1995a)' _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^)+(0.0438P)^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 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 0.001(10) _refine_ls_number_reflns 2589 _refine_ls_number_parameters 103 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_gt 0.0343 _refine_ls_wR_factor_ref 0.0818 _refine_ls_wR_factor_gt 0.0799 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_restrained_S_all 1.079 _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 Pt1 Pt 0.48928(3) 0.0000 0.6667 0.02572(11) Uani 1 2 d S . . I1 I 0.33343(7) -0.01636(6) 0.82150(7) 0.0567(2) Uani 1 1 d . . . P1 P 0.61320(18) -0.00504(18) 0.79643(15) 0.0236(4) Uani 1 1 d . . . C101 C 0.4378(8) -0.2287(7) 0.9079(8) 0.039(2) Uani 1 1 d . . . H10C H 0.4306 -0.2855 0.9643 0.059 Uiso 1 1 calc R . . H10D H 0.4271 -0.2653 0.8357 0.059 Uiso 1 1 calc R . . H10E H 0.3766 -0.2065 0.9195 0.059 Uiso 1 1 calc R . . C102 C 0.5658(8) -0.1131(7) 0.9149(6) 0.0324(18) Uani 1 1 d . . . H102 H 0.6244 -0.1418 0.9182 0.039 Uiso 1 1 calc R . . C103 C 0.5876(10) -0.0355(9) 1.0189(7) 0.049(3) Uani 1 1 d . . . H10I H 0.5981 -0.0749 1.0838 0.059 Uiso 1 1 calc R . . H10J H 0.5194 -0.0227 1.0319 0.059 Uiso 1 1 calc R . . C104 C 0.7045(10) 0.0865(8) 0.9955(7) 0.047(2) Uani 1 1 d . . . H10A H 0.7177 0.1449 1.0537 0.056 Uiso 1 1 calc R . . H10B H 0.7744 0.0749 0.9928 0.056 Uiso 1 1 calc R . . C105 C 0.6861(8) 0.1319(7) 0.8823(7) 0.0346(19) Uani 1 1 d . . . H105 H 0.6243 0.1554 0.8948 0.042 Uiso 1 1 calc R . . C106 C 0.7989(9) 0.2465(8) 0.8374(7) 0.046(2) Uani 1 1 d . . . H10F H 0.8223 0.3123 0.8890 0.069 Uiso 1 1 calc R . . H10G H 0.7800 0.2683 0.7666 0.069 Uiso 1 1 calc R . . H10H H 0.8646 0.2304 0.8286 0.069 Uiso 1 1 calc R . . C201 C 0.7231(7) -0.0311(7) 0.7216(5) 0.0259(16) Uani 1 1 d . . . H20E H 0.6793 -0.1181 0.7038 0.031 Uiso 1 1 calc R . . C202 C 0.8463(7) -0.0066(8) 0.7706(7) 0.0349(18) Uani 1 1 d . . . H20A H 0.8862 0.0693 0.8117 0.042 Uiso 1 1 calc R . . H20B H 0.8360 -0.0724 0.8189 0.042 Uiso 1 1 calc R . . C203 C 0.9160(11) 0.0000 0.6667 0.078(6) Uani 1 2 d S . . H20C H 0.9253 -0.0712 0.6629 0.093 Uiso 0.50 1 calc PR . . H20D H 0.9965 0.0712 0.6705 0.093 Uiso 0.50 1 calc PR . . 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 Pt1 0.02294(15) 0.0241(2) 0.03047(19) 0.00501(18) 0.00250(9) 0.01207(11) I1 0.0591(4) 0.0463(4) 0.0753(5) 0.0172(3) 0.0334(4) 0.0344(3) P1 0.0258(10) 0.0235(9) 0.0185(9) -0.0025(7) 0.0022(7) 0.0102(8) C101 0.046(5) 0.032(5) 0.040(5) 0.006(4) 0.003(4) 0.020(4) C102 0.045(5) 0.028(4) 0.024(4) 0.003(3) 0.005(3) 0.019(4) C103 0.074(7) 0.053(6) 0.017(4) -0.008(4) 0.001(4) 0.028(6) C104 0.069(7) 0.039(5) 0.022(4) -0.002(3) -0.001(4) 0.019(5) C105 0.038(5) 0.028(4) 0.031(4) -0.011(3) 0.003(3) 0.011(3) C106 0.048(6) 0.037(5) 0.038(5) 0.003(4) 0.008(4) 0.009(4) C201 0.030(4) 0.034(4) 0.017(3) 0.000(3) -0.004(3) 0.018(3) C202 0.032(4) 0.047(5) 0.029(4) -0.003(4) -0.012(3) 0.023(4) C203 0.056(6) 0.16(2) 0.049(9) -0.006(11) -0.003(5) 0.082(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 Pt1 P1 2.237(2) 5_556 ? Pt1 P1 2.237(2) . ? Pt1 I1 2.6453(8) 5_556 ? Pt1 I1 2.6453(8) . ? P1 C201 1.823(8) . ? P1 C105 1.826(8) . ? P1 C102 1.854(8) . ? C101 C102 1.555(12) . ? C102 C103 1.527(11) . ? C103 C104 1.544(14) . ? C104 C105 1.539(12) . ? C105 C106 1.541(12) . ? C201 C201 1.485(14) 5_556 ? C201 C202 1.550(10) . ? C202 C203 1.506(11) . ? C203 C202 1.506(11) 5_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 P1 Pt1 P1 88.25(10) 5_556 . ? P1 Pt1 I1 91.07(5) 5_556 5_556 ? P1 Pt1 I1 177.45(5) . 5_556 ? P1 Pt1 I1 177.44(5) 5_556 . ? P1 Pt1 I1 91.07(5) . . ? I1 Pt1 I1 89.72(4) 5_556 . ? C201 P1 C105 112.4(4) . . ? C201 P1 C102 103.7(4) . . ? C105 P1 C102 95.4(4) . . ? C201 P1 Pt1 106.0(2) . . ? C105 P1 Pt1 113.2(3) . . ? C102 P1 Pt1 125.6(3) . . ? C103 C102 C101 114.8(7) . . ? C103 C102 P1 105.2(6) . . ? C101 C102 P1 117.2(6) . . ? C102 C103 C104 105.8(7) . . ? C105 C104 C103 106.6(8) . . ? C104 C105 C106 114.8(8) . . ? C104 C105 P1 103.9(6) . . ? C106 C105 P1 119.4(6) . . ? C201 C201 C202 104.8(5) 5_556 . ? C201 C201 P1 111.4(4) 5_556 . ? C202 C201 P1 124.4(5) . . ? C203 C202 C201 101.7(7) . . ? C202 C203 C202 112.0(10) . 5_556 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.626 _refine_diff_density_min -1.826 _refine_diff_density_rms 0.162 data_d-7 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C17 H32 I2 P2 Pt' _chemical_formula_weight 747.26 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' 'Pt' 'Pt' -1.7033 8.3905 '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) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.3470(19) _cell_length_b 13.844(4) _cell_length_c 10.3968(19) _cell_angle_alpha 90.000(13) _cell_angle_beta 111.574(11) _cell_angle_gamma 90.00(2) _cell_volume 1117.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 125 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.221 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 696 _exptl_absorpt_coefficient_mu 9.183 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.179746 _exptl_absorpt_correction_T_max 0.294954 _exptl_absorpt_process_details ; G M Sheldrick. SADABS: A program for absorption correction with the Siemens SMART system; University of G\"ottingen: Germany,1996. ; _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 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 'none' _diffrn_reflns_number 11550 _diffrn_reflns_av_R_equivalents 0.0414 _diffrn_reflns_av_sigmaI/netI 0.0674 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 27.51 _reflns_number_total 5096 _reflns_number_gt 4120 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Siemens, 1995b)' _computing_cell_refinement 'SAINT (Siemens, 1995b)' _computing_data_reduction 'SAINT (Siemens, 1995b)' _computing_structure_solution 'SHELXTL (Siemens, 1995a)' _computing_structure_refinement 'SHELXTL (Siemens, 1995a)' _computing_molecular_graphics 'SHELXTL (Siemens, 1995a)' _computing_publication_material 'SHELXTL (Siemens, 1995a)' _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^)+(0.0351P)^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 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 0.000(6) _refine_ls_number_reflns 5096 _refine_ls_number_parameters 204 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0509 _refine_ls_R_factor_gt 0.0361 _refine_ls_wR_factor_ref 0.0733 _refine_ls_wR_factor_gt 0.0701 _refine_ls_goodness_of_fit_ref 0.927 _refine_ls_restrained_S_all 0.926 _refine_ls_shift/su_max 0.050 _refine_ls_shift/su_mean 0.010 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 Pt1 Pt -0.98886(4) -0.96577(3) -0.37971(3) 0.02702(9) Uani 1 1 d . . . I1 I -1.27438(8) -1.03398(5) -0.57095(6) 0.03739(16) Uani 1 1 d . . . I2 I -1.08638(10) -1.03782(6) -0.18179(7) 0.04568(18) Uani 1 1 d . . . P1 P -0.9030(3) -0.90015(18) -0.5415(2) 0.0271(5) Uani 1 1 d . . . P2 P -0.7484(3) -0.90088(19) -0.2224(2) 0.0311(5) Uani 1 1 d . . . C1 C -0.6752(12) -0.8747(7) -0.4565(9) 0.032(2) Uani 1 1 d . . . H1 H -0.6146 -0.9365 -0.4306 0.038 Uiso 1 1 calc R . . C2 C -0.6590(12) -0.8200(7) -0.3196(9) 0.032(2) Uani 1 1 d . . . H2 H -0.7356 -0.7639 -0.3470 0.038 Uiso 1 1 calc R . . C3 C -0.4740(14) -0.7808(8) -0.2604(11) 0.045(3) Uani 1 1 d . . . H3A H -0.4013 -0.8218 -0.1862 0.054 Uiso 1 1 calc R . . H3B H -0.4720 -0.7158 -0.2252 0.054 Uiso 1 1 calc R . . C4 C -0.4133(14) -0.7817(8) -0.3831(11) 0.045(3) Uani 1 1 d . . . H4A H -0.3206 -0.8279 -0.3668 0.054 Uiso 1 1 calc R . . H4B H -0.3715 -0.7183 -0.3953 0.054 Uiso 1 1 calc R . . C5 C -0.5707(12) -0.8105(7) -0.5141(10) 0.035(2) Uani 1 1 d . . . H5A H -0.6361 -0.7540 -0.5592 0.042 Uiso 1 1 calc R . . H5B H -0.5343 -0.8453 -0.5796 0.042 Uiso 1 1 calc R . . C6 C -1.0067(13) -0.7847(7) -0.6194(10) 0.034(2) Uani 1 1 d . . . H6 H -0.9150 -0.7372 -0.6068 0.041 Uiso 1 1 calc R . . C7 C -1.1286(14) -0.7427(8) -0.5594(11) 0.046(3) Uani 1 1 d . . . H7A H -1.2322 -0.7805 -0.5881 0.069 Uiso 1 1 calc R . . H7B H -1.1558 -0.6775 -0.5913 0.069 Uiso 1 1 calc R . . H7C H -1.0761 -0.7432 -0.4603 0.069 Uiso 1 1 calc R . . C8 C -1.0897(14) -0.8070(8) -0.7747(10) 0.043(3) Uani 1 1 d . . . H8A H -1.2036 -0.8344 -0.7961 0.051 Uiso 1 1 calc R . . H8B H -1.1009 -0.7483 -0.8282 0.051 Uiso 1 1 calc R . . C9 C -0.9736(13) -0.8792(8) -0.8103(9) 0.042(3) Uani 1 1 d . . . H9A H -0.8665 -0.8484 -0.8038 0.050 Uiso 1 1 calc R . . H9B H -1.0303 -0.9031 -0.9038 0.050 Uiso 1 1 calc R . . C10 C -0.9379(11) -0.9625(9) -0.7061(8) 0.0355(18) Uani 1 1 d . . . H10 H -1.0437 -1.0008 -0.7297 0.043 Uiso 1 1 calc R . . C11 C -0.7923(13) -1.0309(9) -0.7037(11) 0.046(3) Uani 1 1 d . . . H11A H -0.6864 -0.9954 -0.6785 0.069 Uiso 1 1 calc R . . H11B H -0.8191 -1.0588 -0.7937 0.069 Uiso 1 1 calc R . . H11C H -0.7803 -1.0813 -0.6373 0.069 Uiso 1 1 calc R . . C12 C -0.7696(14) -0.8316(8) -0.0782(10) 0.042(3) Uani 1 1 d . . . H12 H -0.8550 -0.8645 -0.0496 0.051 Uiso 1 1 calc R . . C13 C -0.8269(17) -0.7282(10) -0.1105(12) 0.064(4) Uani 1 1 d . . . H13A H -0.7462 -0.6943 -0.1402 0.096 Uiso 1 1 calc R . . H13B H -0.8320 -0.6978 -0.0291 0.096 Uiso 1 1 calc R . . H13C H -0.9388 -0.7267 -0.1827 0.096 Uiso 1 1 calc R . . C14 C -0.5915(16) -0.8480(10) 0.0357(11) 0.060(4) Uani 1 1 d . . . H14A H -0.5052 -0.8090 0.0182 0.072 Uiso 1 1 calc R . . H14B H -0.5938 -0.8303 0.1253 0.072 Uiso 1 1 calc R . . C15 C -0.5520(16) -0.9500(11) 0.0330(11) 0.077(5) Uani 1 1 d . . . H15A H -0.6307 -0.9882 0.0614 0.092 Uiso 1 1 calc R . . H15B H -0.4356 -0.9626 0.0970 0.092 Uiso 1 1 calc R . . C16 C -0.5692(14) -0.9792(9) -0.1164(11) 0.054(3) Uani 1 1 d . . . H16 H -0.4649 -0.9568 -0.1296 0.065 Uiso 1 1 calc R . . C17 C -0.5862(15) -1.0851(9) -0.1477(15) 0.077(5) Uani 1 1 d . . . H17A H -0.6915 -1.1085 -0.1417 0.115 Uiso 1 1 calc R . . H17B H -0.4903 -1.1187 -0.0821 0.115 Uiso 1 1 calc R . . H17C H -0.5878 -1.0958 -0.2394 0.115 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 Pt1 0.02729(17) 0.02822(17) 0.02573(15) 0.0010(2) 0.00996(12) -0.0004(2) I1 0.0297(3) 0.0420(4) 0.0363(3) -0.0027(3) 0.0073(3) -0.0071(3) I2 0.0582(5) 0.0487(4) 0.0363(4) 0.0014(3) 0.0245(3) -0.0143(4) P1 0.0252(13) 0.0290(13) 0.0287(12) -0.0023(10) 0.0119(10) 0.0004(11) P2 0.0332(14) 0.0335(14) 0.0261(12) 0.0002(10) 0.0102(10) -0.0046(11) C1 0.037(6) 0.033(6) 0.033(5) 0.000(4) 0.020(4) 0.005(4) C2 0.034(6) 0.032(5) 0.030(5) -0.002(4) 0.013(4) 0.003(4) C3 0.043(6) 0.046(6) 0.048(6) -0.010(5) 0.018(5) -0.010(5) C4 0.040(7) 0.036(6) 0.064(7) -0.016(5) 0.026(6) -0.007(5) C5 0.025(5) 0.040(6) 0.047(6) -0.007(5) 0.020(5) -0.004(4) C6 0.037(6) 0.028(5) 0.037(5) -0.001(4) 0.014(4) -0.001(4) C7 0.055(7) 0.040(7) 0.049(7) 0.010(5) 0.028(6) 0.013(5) C8 0.044(7) 0.045(7) 0.037(6) 0.008(5) 0.014(5) 0.011(5) C9 0.043(6) 0.061(7) 0.021(5) -0.005(5) 0.012(4) 0.000(5) C10 0.040(5) 0.036(5) 0.031(4) -0.004(6) 0.014(4) -0.003(6) C11 0.052(7) 0.036(6) 0.048(6) -0.008(5) 0.016(5) 0.006(6) C12 0.041(6) 0.058(7) 0.033(5) -0.014(5) 0.020(5) -0.015(5) C13 0.063(8) 0.081(10) 0.051(7) -0.025(7) 0.024(6) 0.013(7) C14 0.062(8) 0.079(10) 0.028(6) 0.004(6) 0.003(5) -0.027(7) C15 0.074(9) 0.077(11) 0.042(6) 0.023(7) -0.022(5) -0.032(8) C16 0.039(6) 0.040(8) 0.062(7) 0.012(6) -0.005(5) -0.015(6) C17 0.032(7) 0.040(8) 0.126(13) 0.008(7) -0.009(7) 0.001(6) _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 Pt1 P1 2.248(2) . ? Pt1 P2 2.258(2) . ? Pt1 I1 2.6533(9) . ? Pt1 I2 2.6690(8) . ? P1 C1 1.812(10) . ? P1 C10 1.842(9) . ? P1 C6 1.856(10) . ? P2 C2 1.840(9) . ? P2 C12 1.843(10) . ? P2 C16 1.848(11) . ? C1 C5 1.514(13) . ? C1 C2 1.574(12) . ? C2 C3 1.535(14) . ? C3 C4 1.537(14) . ? C4 C5 1.557(14) . ? C6 C7 1.492(13) . ? C6 C8 1.537(13) . ? C8 C9 1.529(14) . ? C9 C10 1.536(15) . ? C10 C11 1.534(14) . ? C12 C13 1.506(17) . ? C12 C14 1.539(15) . ? C14 C15 1.454(19) . ? C15 C16 1.559(17) . ? C16 C17 1.497(16) . ? 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 Pt1 P2 86.44(9) . . ? P1 Pt1 I1 91.66(6) . . ? P2 Pt1 I1 177.25(7) . . ? P1 Pt1 I2 177.85(7) . . ? P2 Pt1 I2 91.85(7) . . ? I1 Pt1 I2 90.01(3) . . ? C1 P1 C10 108.9(4) . . ? C1 P1 C6 106.4(5) . . ? C10 P1 C6 96.3(5) . . ? C1 P1 Pt1 106.3(3) . . ? C10 P1 Pt1 121.4(4) . . ? C6 P1 Pt1 116.6(3) . . ? C2 P2 C12 108.0(5) . . ? C2 P2 C16 106.4(5) . . ? C12 P2 C16 96.8(5) . . ? C2 P2 Pt1 106.0(3) . . ? C12 P2 Pt1 118.1(3) . . ? C16 P2 Pt1 120.5(4) . . ? C5 C1 C2 101.8(7) . . ? C5 C1 P1 125.1(7) . . ? C2 C1 P1 105.1(6) . . ? C3 C2 C1 105.8(7) . . ? C3 C2 P2 123.1(7) . . ? C1 C2 P2 106.7(6) . . ? C2 C3 C4 104.7(8) . . ? C3 C4 C5 107.3(8) . . ? C1 C5 C4 103.2(8) . . ? C7 C6 C8 113.9(9) . . ? C7 C6 P1 115.7(7) . . ? C8 C6 P1 104.0(6) . . ? C9 C8 C6 107.8(8) . . ? C8 C9 C10 107.2(7) . . ? C11 C10 C9 115.0(8) . . ? C11 C10 P1 114.9(6) . . ? C9 C10 P1 103.1(8) . . ? C13 C12 C14 116.7(10) . . ? C13 C12 P2 115.5(7) . . ? C14 C12 P2 101.2(8) . . ? C15 C14 C12 106.9(9) . . ? C14 C15 C16 109.4(10) . . ? C17 C16 C15 115.9(11) . . ? C17 C16 P2 117.0(8) . . ? C15 C16 P2 101.5(9) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.764 _refine_diff_density_min -0.821 _refine_diff_density_rms 0.157