# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef 'acrispini.CIF' _publ_contact_author_name 'Crispini, Alessandra' _publ_contact_author_address ; Dipartimento di Scienze Farmaceutiche Universit\'a della Calabria 87030 Arcavacata di Rende (CS) Italy ; _publ_contact_author_email a.crispini@unical.it _publ_contact_author_fax 0984492066 _publ_contact_author_phone 0984492888 _publ_requested_coeditor_name ? _publ_contact_letter ; Please consider this CIF submission for publication as a Full paper in Dalton Transaction Journal ; _publ_requested_category FP _publ_section_title ; Cyclometalated Pt(IV) trans-diiodo adducts: experimental and computational studies within an homologous series of compounds ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_address 'La Deda, Massimo' ; Dipartimento di Scienze Farmaceutiche Universit\'a della Calabria 87030 Arcavacata di Rende (CS) Italy ; 'Crispini, Alessandra' ; Dipartimento di Scienze Farmaceutiche Universit\'a della Calabria 87030 Arcavacata di Rende (CS) Italy ; 'Aiello, Iolinda' ; Dipartimento di Chimica Universit\'a della Calabria 87030 Arcavacata di Rende (CS) Italy ; 'Ghedini, Mauro' ; Dipartimento di Chimica Universit\'a della Calabria 87030 Arcavacata di Rende (CS) Italy ; 'Amati, Mario' ; Dipartimento di Chimica Universit\'a degli Studi della Basilicata 85100 Potenza Italy ; 'Belviso, Sandra' ; Dipartimento di Chimica Universit\'a degli Studi della Basilicata 85100 Potenza Italy ; 'Lelj, Francesco' ; Dipartimento di Chimica Universit\'a degli Studi della Basilicata 85100 Potenza Italy ; data_(2a) _database_code_depnum_ccdc_archive 'CCDC 810106' #TrackingRef 'acrispini.CIF' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C26 H25 Cl3 I2 N2 O4 Pt' _chemical_formula_sum 'C26 H25 Cl3 I2 N2 O4 Pt' _chemical_formula_weight 984.72 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' I I -0.4742 1.8119 '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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinc _symmetry_space_group_name_H-M ' P -1 ' _symmetry_space_group_name_Hall ' P -1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2009(14) _cell_length_b 11.3210(15) _cell_length_c 14.245(2) _cell_angle_alpha 95.345(8) _cell_angle_beta 105.473(8) _cell_angle_gamma 93.856(8) _cell_volume 1571.3(4) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 4813 _cell_measurement_theta_min 2.48 _cell_measurement_theta_max 23.29 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.081 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 924 _exptl_absorpt_coefficient_mu 6.718 _exptl_absorpt_correction_type sphere _exptl_absorpt_correction_T_min 0.6778 _exptl_absorpt_correction_T_max 0.8765 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24931 _diffrn_reflns_av_R_equivalents 0.0669 _diffrn_reflns_av_sigmaI/netI 0.0857 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 25.89 _reflns_number_total 5804 _reflns_number_gt 2847 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0979P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5804 _refine_ls_number_parameters 355 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1414 _refine_ls_R_factor_gt 0.0617 _refine_ls_wR_factor_ref 0.2003 _refine_ls_wR_factor_gt 0.1662 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_restrained_S_all 1.083 _refine_ls_shift/su_max 0.004 _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 Pt Pt 0.88822(6) 0.44710(5) 0.23918(4) 0.0495(2) Uani 1 1 d . . . I1 I 0.82104(13) 0.28809(10) 0.34668(8) 0.0690(4) Uani 1 1 d . . . I2 I 0.95992(11) 0.60375(11) 0.13042(9) 0.0695(4) Uani 1 1 d . . . O1 O 0.3913(14) 0.7401(9) 0.3012(10) 0.093(4) Uani 1 1 d . . . O2 O 0.4011(10) 0.4171(8) 0.0714(7) 0.054(3) Uani 1 1 d . . . O3 O 0.9676(10) 0.3116(9) 0.1587(7) 0.062(3) Uani 1 1 d . . . O4 O 1.0722(10) 0.4879(10) 0.3387(8) 0.073(3) Uani 1 1 d . . . N1 N 0.6808(11) 0.4296(8) 0.1485(8) 0.035(3) Uani 1 1 d . . . N2 N 0.4101(13) 0.1066(10) -0.1709(9) 0.056(3) Uani 1 1 d . . . C1 C 0.8157(15) 0.5745(12) 0.3173(10) 0.047(4) Uani 1 1 d . . . C2 C 0.8891(16) 0.6482(14) 0.3996(11) 0.060(4) Uani 1 1 d . . . H2A H 0.9824 0.6451 0.4259 0.072 Uiso 1 1 calc R . . C3 C 0.817(2) 0.7272(15) 0.4409(14) 0.083(6) Uani 1 1 d . . . H3A H 0.8623 0.7752 0.4986 0.100 Uiso 1 1 calc R . . C4 C 0.6790(19) 0.7377(14) 0.3997(12) 0.067(5) Uani 1 1 d . . . H4A H 0.6354 0.7951 0.4277 0.080 Uiso 1 1 calc R . . C5 C 0.6062(18) 0.6624(12) 0.3167(11) 0.052(4) Uani 1 1 d . . . C6 C 0.6773(16) 0.5795(12) 0.2766(10) 0.052(4) Uani 1 1 d . . . C7 C 0.4578(16) 0.6712(15) 0.2735(14) 0.062(5) Uani 1 1 d . . . C8 C 0.3964(16) 0.5806(14) 0.1912(11) 0.057(4) Uani 1 1 d . . . H8A H 0.3030 0.5783 0.1623 0.069 Uiso 1 1 calc R . . C9 C 0.4686(14) 0.4966(12) 0.1527(10) 0.041(3) Uani 1 1 d . . . C10 C 0.6112(14) 0.5008(12) 0.1908(10) 0.045(4) Uani 1 1 d . . . C11 C 0.4789(14) 0.3440(12) 0.0314(11) 0.049(4) Uani 1 1 d . . . C12 C 0.4058(14) 0.2620(13) -0.0459(9) 0.049(4) Uani 1 1 d . . . H12A H 0.3111 0.2594 -0.0674 0.059 Uiso 1 1 calc R . . C13 C 0.4739(15) 0.1851(12) -0.0903(9) 0.042(3) Uani 1 1 d . . . C14 C 0.6211(15) 0.1933(12) -0.0577(11) 0.052(4) Uani 1 1 d . . . H14A H 0.6684 0.1457 -0.0915 0.063 Uiso 1 1 calc R . . C15 C 0.6910(14) 0.2694(12) 0.0215(11) 0.051(4) Uani 1 1 d . . . H15A H 0.7855 0.2698 0.0433 0.061 Uiso 1 1 calc R . . C16 C 0.6231(14) 0.3501(13) 0.0734(10) 0.045(4) Uani 1 1 d . . . C17 C 0.2585(16) 0.0958(15) -0.2066(12) 0.073(5) Uani 1 1 d . . . H17A H 0.2275 0.1750 -0.2066 0.087 Uiso 1 1 calc R . . H17B H 0.2304 0.0578 -0.2736 0.087 Uiso 1 1 calc R . . C18 C 0.1935(15) 0.0275(13) -0.1470(11) 0.060(5) Uani 1 1 d . . . H18A H 0.0961 0.0235 -0.1728 0.090 Uiso 1 1 calc R . . H18B H 0.2197 0.0655 -0.0807 0.090 Uiso 1 1 calc R . . H18C H 0.2219 -0.0517 -0.1481 0.090 Uiso 1 1 calc R . . C19 C 0.4760(17) 0.0202(14) -0.2209(12) 0.067(5) Uani 1 1 d . . . H19A H 0.5597 0.0585 -0.2288 0.080 Uiso 1 1 calc R . . H19B H 0.4162 -0.0072 -0.2856 0.080 Uiso 1 1 calc R . . C20 C 0.5083(18) -0.0843(15) -0.1651(14) 0.085(6) Uani 1 1 d . . . H20A H 0.5517 -0.1392 -0.1998 0.128 Uiso 1 1 calc R . . H20B H 0.4254 -0.1234 -0.1583 0.128 Uiso 1 1 calc R . . H20C H 0.5687 -0.0577 -0.1013 0.128 Uiso 1 1 calc R . . C21 C 1.1292(19) 0.1979(17) 0.1096(15) 0.094(7) Uani 1 1 d . . . H21A H 1.0494 0.1716 0.0565 0.141 Uiso 1 1 calc R . . H21B H 1.1603 0.1315 0.1438 0.141 Uiso 1 1 calc R . . H21C H 1.2000 0.2311 0.0842 0.141 Uiso 1 1 calc R . . C22 C 1.0940(16) 0.2936(15) 0.1808(13) 0.062(5) Uani 1 1 d . . . C23 C 1.1954(16) 0.3466(14) 0.2624(12) 0.064(5) Uani 1 1 d . . . H23A H 1.2816 0.3198 0.2716 0.076 Uiso 1 1 calc R . . C24 C 1.1802(15) 0.4389(14) 0.3340(11) 0.051(4) Uani 1 1 d . . . C25 C 1.3024(19) 0.4817(19) 0.4192(13) 0.101(7) Uani 1 1 d . . . H25A H 1.2784 0.5428 0.4612 0.151 Uiso 1 1 calc R . . H25B H 1.3755 0.5132 0.3953 0.151 Uiso 1 1 calc R . . H25C H 1.3312 0.4162 0.4555 0.151 Uiso 1 1 calc R . . C26 C 0.246(3) 0.935(2) 0.3935(16) 0.128(10) Uani 1 1 d . . . H26A H 0.2550 0.8719 0.3440 0.153 Uiso 1 1 calc R A 1 Cl1 Cl 0.0712(19) 0.9161(18) 0.4112(17) 0.261(8) Uani 0.70 1 d P B 1 Cl2 Cl 0.2669(19) 1.0672(9) 0.3543(10) 0.177(7) Uani 0.70 1 d P B 1 Cl3 Cl 0.345(2) 0.9168(15) 0.4960(9) 0.242(8) Uani 0.70 1 d P B 1 Cl1A Cl 0.122(4) 0.847(4) 0.288(3) 0.224(15) Uiso 0.30 1 d P B 2 Cl2A Cl 0.205(4) 0.937(3) 0.492(3) 0.165(11) Uiso 0.30 1 d P B 2 Cl3A Cl 0.196(6) 1.002(5) 0.307(4) 0.27(3) Uiso 0.30 1 d P B 2 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 Pt 0.0479(4) 0.0504(4) 0.0427(4) 0.0019(3) 0.0004(3) 0.0066(3) I1 0.0859(9) 0.0573(7) 0.0525(7) 0.0096(6) 0.0016(6) -0.0046(6) I2 0.0536(7) 0.0834(9) 0.0765(8) 0.0299(7) 0.0181(6) 0.0131(6) O1 0.108(11) 0.039(7) 0.136(12) -0.029(7) 0.053(9) 0.009(7) O2 0.058(6) 0.051(6) 0.061(7) -0.009(5) 0.033(6) 0.006(5) O3 0.051(6) 0.075(8) 0.057(7) -0.004(6) 0.009(5) 0.025(6) O4 0.047(7) 0.082(8) 0.069(8) -0.008(6) -0.019(6) 0.016(6) N1 0.046(7) 0.019(5) 0.049(7) -0.004(5) 0.034(6) -0.004(5) N2 0.058(8) 0.043(7) 0.054(8) -0.007(6) -0.003(7) 0.018(6) C1 0.051(9) 0.047(9) 0.048(9) 0.008(7) 0.021(8) -0.004(7) C2 0.046(9) 0.074(12) 0.052(10) -0.004(9) 0.006(8) -0.006(8) C3 0.084(14) 0.067(12) 0.073(13) -0.029(10) -0.009(11) 0.006(11) C4 0.090(14) 0.058(11) 0.053(11) 0.000(9) 0.015(10) 0.027(10) C5 0.088(12) 0.030(8) 0.042(9) 0.006(7) 0.028(9) -0.008(8) C6 0.057(10) 0.045(9) 0.045(9) -0.005(7) 0.004(7) 0.008(7) C7 0.046(10) 0.059(11) 0.089(14) 0.005(10) 0.031(10) 0.004(8) C8 0.050(10) 0.066(11) 0.062(11) 0.010(9) 0.024(8) 0.015(8) C9 0.050(9) 0.034(8) 0.039(8) 0.007(6) 0.016(7) -0.001(7) C10 0.044(9) 0.051(9) 0.035(8) 0.006(7) 0.006(7) 0.004(7) C11 0.040(8) 0.038(9) 0.066(11) 0.010(8) 0.009(8) 0.002(7) C12 0.039(8) 0.070(11) 0.029(8) -0.002(7) -0.004(6) 0.005(8) C13 0.056(9) 0.044(9) 0.025(7) 0.001(6) 0.012(7) -0.001(7) C14 0.060(10) 0.042(9) 0.059(10) -0.001(8) 0.022(9) 0.015(8) C15 0.033(8) 0.049(9) 0.066(11) 0.002(8) 0.008(7) 0.009(7) C16 0.048(9) 0.049(9) 0.040(9) 0.018(7) 0.011(7) 0.008(7) C17 0.065(12) 0.074(12) 0.049(11) -0.017(9) -0.028(9) 0.001(10) C18 0.046(9) 0.060(11) 0.062(11) -0.025(9) 0.002(8) 0.014(8) C19 0.065(11) 0.061(11) 0.064(11) -0.003(9) 0.003(9) 0.002(9) C20 0.077(13) 0.057(12) 0.121(17) 0.011(12) 0.026(12) 0.002(10) C21 0.073(13) 0.106(16) 0.127(19) 0.037(14) 0.057(14) 0.016(12) C22 0.048(10) 0.065(11) 0.087(13) 0.034(10) 0.028(9) 0.021(9) C23 0.049(10) 0.061(11) 0.067(11) 0.002(9) -0.004(9) -0.003(8) C24 0.042(9) 0.059(10) 0.048(10) 0.002(8) 0.009(7) -0.003(8) C25 0.088(15) 0.128(19) 0.069(13) 0.047(13) -0.018(11) 0.009(13) C26 0.19(3) 0.16(2) 0.058(14) 0.030(15) 0.039(16) 0.10(2) Cl1 0.192(16) 0.30(2) 0.33(2) 0.091(18) 0.113(17) -0.004(14) Cl2 0.35(2) 0.079(7) 0.140(10) 0.013(7) 0.136(12) -0.004(9) Cl3 0.34(2) 0.275(18) 0.104(9) 0.021(10) 0.018(12) 0.130(16) _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 Pt O4 2.022(9) . ? Pt C1 2.038(14) . ? Pt N1 2.150(11) . ? Pt O3 2.158(9) . ? Pt I1 2.6387(13) . ? Pt I2 2.6499(13) . ? O1 C7 1.175(17) . ? O2 C11 1.372(16) . ? O2 C9 1.386(15) . ? O3 C22 1.278(17) . ? O4 C24 1.281(16) . ? N1 C16 1.310(16) . ? N1 C10 1.315(16) . ? N2 C13 1.366(16) . ? N2 C19 1.460(18) . ? N2 C17 1.485(19) . ? C1 C2 1.376(19) . ? C1 C6 1.382(19) . ? C2 C3 1.38(2) . ? C3 C4 1.39(2) . ? C4 C5 1.39(2) . ? C5 C6 1.396(19) . ? C5 C7 1.49(2) . ? C6 C10 1.421(18) . ? C7 C8 1.45(2) . ? C8 C9 1.400(18) . ? C9 C10 1.407(18) . ? C11 C12 1.382(18) . ? C11 C16 1.426(18) . ? C12 C13 1.361(18) . ? C13 C14 1.442(19) . ? C14 C15 1.354(18) . ? C15 C16 1.447(19) . ? C17 C18 1.45(2) . ? C19 C20 1.49(2) . ? C21 C22 1.54(2) . ? C22 C23 1.39(2) . ? C23 C24 1.44(2) . ? C24 C25 1.50(2) . ? C26 Cl3A 1.51(6) . ? C26 Cl2A 1.57(4) . ? C26 Cl3 1.57(2) . ? C26 Cl2 1.67(3) . ? C26 Cl1A 1.84(4) . ? C26 Cl1 1.87(3) . ? Cl1A Cl3A 1.83(6) . ? 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 O4 Pt C1 87.5(5) . . ? O4 Pt N1 169.5(4) . . ? C1 Pt N1 82.1(5) . . ? O4 Pt O3 91.6(4) . . ? C1 Pt O3 179.0(5) . . ? N1 Pt O3 98.8(4) . . ? O4 Pt I1 90.4(3) . . ? C1 Pt I1 89.2(4) . . ? N1 Pt I1 90.0(3) . . ? O3 Pt I1 90.4(3) . . ? O4 Pt I2 89.1(3) . . ? C1 Pt I2 92.0(4) . . ? N1 Pt I2 90.7(3) . . ? O3 Pt I2 88.5(3) . . ? I1 Pt I2 178.71(4) . . ? C11 O2 C9 117.3(11) . . ? C22 O3 Pt 122.7(11) . . ? C24 O4 Pt 123.9(10) . . ? C16 N1 C10 123.1(12) . . ? C16 N1 Pt 128.0(9) . . ? C10 N1 Pt 108.0(9) . . ? C13 N2 C19 125.8(12) . . ? C13 N2 C17 119.0(12) . . ? C19 N2 C17 114.9(12) . . ? C2 C1 C6 122.3(14) . . ? C2 C1 Pt 127.0(12) . . ? C6 C1 Pt 110.7(10) . . ? C1 C2 C3 116.5(15) . . ? C2 C3 C4 122.6(16) . . ? C3 C4 C5 120.1(16) . . ? C4 C5 C6 117.6(16) . . ? C4 C5 C7 120.4(15) . . ? C6 C5 C7 122.0(14) . . ? C1 C6 C5 120.8(14) . . ? C1 C6 C10 118.0(13) . . ? C5 C6 C10 121.1(14) . . ? O1 C7 C8 120.8(16) . . ? O1 C7 C5 126.3(17) . . ? C8 C7 C5 112.9(13) . . ? C9 C8 C7 124.4(14) . . ? O2 C9 C8 119.8(13) . . ? O2 C9 C10 120.3(12) . . ? C8 C9 C10 119.7(13) . . ? N1 C10 C9 119.8(12) . . ? N1 C10 C6 121.0(13) . . ? C9 C10 C6 119.2(13) . . ? O2 C11 C12 114.9(12) . . ? O2 C11 C16 120.6(13) . . ? C12 C11 C16 124.4(14) . . ? C13 C12 C11 119.3(13) . . ? C12 C13 N2 122.9(13) . . ? C12 C13 C14 119.3(12) . . ? N2 C13 C14 117.5(13) . . ? C15 C14 C13 120.7(13) . . ? C14 C15 C16 121.9(13) . . ? N1 C16 C11 119.0(13) . . ? N1 C16 C15 127.0(13) . . ? C11 C16 C15 113.9(13) . . ? C18 C17 N2 112.8(13) . . ? N2 C19 C20 111.6(15) . . ? O3 C22 C23 126.6(16) . . ? O3 C22 C21 113.8(16) . . ? C23 C22 C21 119.5(15) . . ? C22 C23 C24 126.4(16) . . ? O4 C24 C23 128.5(14) . . ? O4 C24 C25 113.4(15) . . ? C23 C24 C25 118.0(15) . . ? Cl3A C26 Cl2A 130(3) . . ? Cl3A C26 Cl3 154(4) . . ? Cl2A C26 Cl3 54.9(15) . . ? Cl3A C26 Cl2 38(2) . . ? Cl2A C26 Cl2 115.7(19) . . ? Cl3 C26 Cl2 116(2) . . ? Cl3A C26 Cl1A 66(2) . . ? Cl2A C26 Cl1A 114(3) . . ? Cl3 C26 Cl1A 139(2) . . ? Cl2 C26 Cl1A 103.8(17) . . ? Cl3A C26 Cl1 91(3) . . ? Cl2A C26 Cl1 51.4(16) . . ? Cl3 C26 Cl1 104.3(16) . . ? Cl2 C26 Cl1 108.2(14) . . ? Cl1A C26 Cl1 67.3(17) . . ? Cl3A Cl1A C26 48(2) . . ? C26 Cl3A Cl1A 66(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O4 Pt O3 C22 -4.9(12) . . . . ? C1 Pt O3 C22 -34(28) . . . . ? N1 Pt O3 C22 174.7(12) . . . . ? I1 Pt O3 C22 -95.3(12) . . . . ? I2 Pt O3 C22 84.2(12) . . . . ? C1 Pt O4 C24 -178.2(13) . . . . ? N1 Pt O4 C24 -175.3(18) . . . . ? O3 Pt O4 C24 2.3(13) . . . . ? I1 Pt O4 C24 92.7(13) . . . . ? I2 Pt O4 C24 -86.1(13) . . . . ? O4 Pt N1 C16 -176(2) . . . . ? C1 Pt N1 C16 -173.6(12) . . . . ? O3 Pt N1 C16 5.9(11) . . . . ? I1 Pt N1 C16 -84.4(11) . . . . ? I2 Pt N1 C16 94.5(11) . . . . ? O4 Pt N1 C10 -7(3) . . . . ? C1 Pt N1 C10 -4.3(9) . . . . ? O3 Pt N1 C10 175.2(9) . . . . ? I1 Pt N1 C10 84.9(8) . . . . ? I2 Pt N1 C10 -96.2(8) . . . . ? O4 Pt C1 C2 2.3(13) . . . . ? N1 Pt C1 C2 -177.2(14) . . . . ? O3 Pt C1 C2 32(28) . . . . ? I1 Pt C1 C2 92.7(13) . . . . ? I2 Pt C1 C2 -86.7(13) . . . . ? O4 Pt C1 C6 -177.8(11) . . . . ? N1 Pt C1 C6 2.7(10) . . . . ? O3 Pt C1 C6 -148(27) . . . . ? I1 Pt C1 C6 -87.4(10) . . . . ? I2 Pt C1 C6 93.2(10) . . . . ? C6 C1 C2 C3 1(2) . . . . ? Pt C1 C2 C3 -179.2(13) . . . . ? C1 C2 C3 C4 -3(3) . . . . ? C2 C3 C4 C5 4(3) . . . . ? C3 C4 C5 C6 -1(2) . . . . ? C3 C4 C5 C7 178.6(16) . . . . ? C2 C1 C6 C5 1(2) . . . . ? Pt C1 C6 C5 -178.5(11) . . . . ? C2 C1 C6 C10 179.1(14) . . . . ? Pt C1 C6 C10 -0.8(17) . . . . ? C4 C5 C6 C1 -1(2) . . . . ? C7 C5 C6 C1 179.0(14) . . . . ? C4 C5 C6 C10 -178.8(14) . . . . ? C7 C5 C6 C10 1(2) . . . . ? C4 C5 C7 O1 2(3) . . . . ? C6 C5 C7 O1 -178.0(18) . . . . ? C4 C5 C7 C8 -176.1(14) . . . . ? C6 C5 C7 C8 4(2) . . . . ? O1 C7 C8 C9 178.9(17) . . . . ? C5 C7 C8 C9 -3(2) . . . . ? C11 O2 C9 C8 174.3(13) . . . . ? C11 O2 C9 C10 0.4(18) . . . . ? C7 C8 C9 O2 -177.3(14) . . . . ? C7 C8 C9 C10 -3(2) . . . . ? C16 N1 C10 C9 -3(2) . . . . ? Pt N1 C10 C9 -172.5(10) . . . . ? C16 N1 C10 C6 175.3(13) . . . . ? Pt N1 C10 C6 5.3(16) . . . . ? O2 C9 C10 N1 1(2) . . . . ? C8 C9 C10 N1 -173.4(13) . . . . ? O2 C9 C10 C6 -177.4(12) . . . . ? C8 C9 C10 C6 9(2) . . . . ? C1 C6 C10 N1 -3(2) . . . . ? C5 C6 C10 N1 174.3(13) . . . . ? C1 C6 C10 C9 174.5(13) . . . . ? C5 C6 C10 C9 -8(2) . . . . ? C9 O2 C11 C12 176.5(12) . . . . ? C9 O2 C11 C16 0.6(19) . . . . ? O2 C11 C12 C13 -179.7(13) . . . . ? C16 C11 C12 C13 -4(2) . . . . ? C11 C12 C13 N2 -175.8(14) . . . . ? C11 C12 C13 C14 -2(2) . . . . ? C19 N2 C13 C12 -178.7(15) . . . . ? C17 N2 C13 C12 -6(2) . . . . ? C19 N2 C13 C14 7(2) . . . . ? C17 N2 C13 C14 -180.0(14) . . . . ? C12 C13 C14 C15 6(2) . . . . ? N2 C13 C14 C15 179.8(13) . . . . ? C13 C14 C15 C16 -4(2) . . . . ? C10 N1 C16 C11 4(2) . . . . ? Pt N1 C16 C11 171.4(9) . . . . ? C10 N1 C16 C15 179.1(14) . . . . ? Pt N1 C16 C15 -13(2) . . . . ? O2 C11 C16 N1 -2(2) . . . . ? C12 C11 C16 N1 -178.0(14) . . . . ? O2 C11 C16 C15 -178.7(13) . . . . ? C12 C11 C16 C15 6(2) . . . . ? C14 C15 C16 N1 -177.7(14) . . . . ? C14 C15 C16 C11 -2(2) . . . . ? C13 N2 C17 C18 -76.7(18) . . . . ? C19 N2 C17 C18 96.7(16) . . . . ? C13 N2 C19 C20 76(2) . . . . ? C17 N2 C19 C20 -96.8(16) . . . . ? Pt O3 C22 C23 7(2) . . . . ? Pt O3 C22 C21 -176.3(10) . . . . ? O3 C22 C23 C24 -5(3) . . . . ? C21 C22 C23 C24 178.2(15) . . . . ? Pt O4 C24 C23 -1(2) . . . . ? Pt O4 C24 C25 -177.7(10) . . . . ? C22 C23 C24 O4 2(3) . . . . ? C22 C23 C24 C25 178.0(16) . . . . ? Cl2A C26 Cl1A Cl3A 125(3) . . . . ? Cl3 C26 Cl1A Cl3A -172(4) . . . . ? Cl2 C26 Cl1A Cl3A -2(3) . . . . ? Cl1 C26 Cl1A Cl3A 103(3) . . . . ? Cl2A C26 Cl3A Cl1A -102(4) . . . . ? Cl3 C26 Cl3A Cl1A 168(6) . . . . ? Cl2 C26 Cl3A Cl1A 177(4) . . . . ? Cl1 C26 Cl3A Cl1A -64(2) . . . . ? _diffrn_measured_fraction_theta_max 0.949 _diffrn_reflns_theta_full 25.89 _diffrn_measured_fraction_theta_full 0.949 _refine_diff_density_max 1.744 _refine_diff_density_min -1.835 _refine_diff_density_rms 0.205 #===END