# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Veronique Guerchais' _publ_contact_author_email VERONIQUE.GUERCHAIS@UNIV-RENNES1.FR _publ_section_title ; Cyclometallated Platinum(II) Complexes Incorporating Ethynyl-Flavone Ligands: Switching Between Triplet and Singlet Emission ; loop_ _publ_author_name 'Veronique Guerchais' 'Jean-Luc Fillaut' 'Pierre-Henri Lanoe' 'H Le Bozec' 'Loic Toupet' ; J.Williams ; # Attachment 'complex_2b_revised.cif' data_ph052_rev _database_code_depnum_ccdc_archive 'CCDC 651812' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H44 Cl2 N2 O4 Pt' _chemical_formula_weight 942.81 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' 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.4614(8) _cell_length_b 13.0906(9) _cell_length_c 13.8985(7) _cell_angle_alpha 72.550(5) _cell_angle_beta 78.944(5) _cell_angle_gamma 81.274(6) _cell_volume 1942.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 110(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.612 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 944 _exptl_absorpt_coefficient_mu 3.796 _exptl_absorpt_correction_type none _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 'CCD Saphire 3 Xcalibur' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean 19.64 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13552 _diffrn_reflns_av_R_equivalents 0.0444 _diffrn_reflns_av_sigmaI/netI 0.0502 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 27.00 _reflns_number_total 7910 _reflns_number_gt 6912 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26' _computing_structure_solution 'SIR-97_(Altomare & al., 1998)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON_(Spek, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1058P)^2^+0.5793P] 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 7910 _refine_ls_number_parameters 487 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0589 _refine_ls_R_factor_gt 0.0502 _refine_ls_wR_factor_ref 0.1464 _refine_ls_wR_factor_gt 0.1392 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.095 _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 Cl1 Cl 0.82402(17) 0.87777(19) 0.48674(16) 0.0423(5) Uani 1 1 d . . . Cl2 Cl 0.63347(19) 1.03396(16) 0.54718(17) 0.0416(4) Uani 1 1 d . . . C51 C 0.6780(7) 0.9430(6) 0.4694(6) 0.0323(16) Uani 1 1 d . . . H51A H 0.6216 0.8895 0.4879 0.039 Uiso 1 1 calc R . . H51B H 0.6777 0.9825 0.3982 0.039 Uiso 1 1 calc R . . Pt1 Pt 0.420701(19) 0.026549(19) 0.82605(2) 0.02162(11) Uani 1 1 d . . . N1 N 0.5057(5) -0.1099(5) 0.9205(5) 0.0271(12) Uani 1 1 d . . . N2 N 0.5750(4) 0.0794(4) 0.8295(4) 0.0196(11) Uani 1 1 d . . . O1 O -0.2736(4) -0.2314(4) 0.7343(4) 0.0227(9) Uani 1 1 d . . . O2 O -0.2353(5) -0.5131(4) 0.6547(4) 0.0339(12) Uani 1 1 d . . . O3 O -0.0404(4) -0.4456(4) 0.7057(4) 0.0290(11) Uani 1 1 d . . . O4 O 0.0558(5) -0.2733(5) 0.5302(5) 0.0406(13) Uani 1 1 d . . . C1 C 0.4689(6) -0.2100(6) 0.9600(6) 0.0314(16) Uani 1 1 d . . . H1 H 0.3920 -0.2198 0.9544 0.038 Uiso 1 1 calc R . . C2 C 0.5399(6) -0.2972(6) 1.0077(6) 0.0289(15) Uani 1 1 d . . . H2 H 0.5100 -0.3639 1.0345 0.035 Uiso 1 1 calc R . . C3 C 0.6574(6) -0.2870(5) 1.0165(5) 0.0256(14) Uani 1 1 d . . . C4 C 0.6929(6) -0.1832(5) 0.9801(5) 0.0234(13) Uani 1 1 d . . . H4 H 0.7681 -0.1715 0.9879 0.028 Uiso 1 1 calc R . . C5 C 0.6175(5) -0.0963(5) 0.9321(5) 0.0189(12) Uani 1 1 d . . . C6 C 0.6528(5) 0.0141(5) 0.8863(5) 0.0202(12) Uani 1 1 d . . . C7 C 0.7572(5) 0.0527(5) 0.8932(5) 0.0204(12) Uani 1 1 d . . . H7 H 0.8118 0.0086 0.9331 0.024 Uiso 1 1 calc R . . C8 C 0.7783(5) 0.1590(5) 0.8392(5) 0.0203(12) Uani 1 1 d . . . C9 C 0.6968(5) 0.2214(5) 0.7771(5) 0.0234(13) Uani 1 1 d . . . H9 H 0.7116 0.2910 0.7386 0.028 Uiso 1 1 calc R . . C10 C 0.5937(6) 0.1809(5) 0.7720(5) 0.0220(13) Uani 1 1 d . . . C11 C 0.4967(5) 0.2334(5) 0.7119(5) 0.0203(12) Uani 1 1 d . . . C12 C 0.5008(6) 0.3342(6) 0.6433(6) 0.0302(15) Uani 1 1 d . . . H12 H 0.5674 0.3713 0.6321 0.036 Uiso 1 1 calc R . . C13 C 0.4054(6) 0.3804(6) 0.5910(6) 0.0306(15) Uani 1 1 d . . . H13 H 0.4078 0.4485 0.5447 0.037 Uiso 1 1 calc R . . C14 C 0.3064(6) 0.3240(6) 0.6083(6) 0.0308(16) Uani 1 1 d . . . H14 H 0.2425 0.3552 0.5735 0.037 Uiso 1 1 calc R . . C15 C 0.3011(6) 0.2224(6) 0.6762(6) 0.0263(14) Uani 1 1 d . . . H15 H 0.2339 0.1863 0.6860 0.032 Uiso 1 1 calc R . . C16 C 0.3960(6) 0.1729(5) 0.7306(5) 0.0230(13) Uani 1 1 d . . . C17 C 0.7376(6) -0.3868(5) 1.0641(6) 0.0279(15) Uani 1 1 d . . . C18 C 0.6767(8) -0.4489(7) 1.1673(7) 0.049(2) Uani 1 1 d . . . H18A H 0.7289 -0.5109 1.1956 0.074 Uiso 1 1 calc R . . H18B H 0.6041 -0.4717 1.1595 0.074 Uiso 1 1 calc R . . H18C H 0.6584 -0.4036 1.2123 0.074 Uiso 1 1 calc R . . C19 C 0.7662(8) -0.4588(7) 0.9913(7) 0.0413(19) Uani 1 1 d . . . H19A H 0.8167 -0.5219 1.0200 0.062 Uiso 1 1 calc R . . H19B H 0.8065 -0.4197 0.9265 0.062 Uiso 1 1 calc R . . H19C H 0.6933 -0.4797 0.9821 0.062 Uiso 1 1 calc R . . C20 C 0.8560(8) -0.3578(7) 1.0786(8) 0.045(2) Uani 1 1 d . . . H20A H 0.9037 -0.4223 1.1086 0.068 Uiso 1 1 calc R . . H20B H 0.8407 -0.3116 1.1228 0.068 Uiso 1 1 calc R . . H20C H 0.8980 -0.3212 1.0136 0.068 Uiso 1 1 calc R . . C21 C 0.8877(5) 0.2095(5) 0.8489(5) 0.0218(13) Uani 1 1 d . . . C22 C 0.9704(6) 0.1289(6) 0.9150(6) 0.0289(15) Uani 1 1 d . . . H22A H 0.9986 0.0700 0.8859 0.043 Uiso 1 1 calc R . . H22B H 0.9277 0.1023 0.9825 0.043 Uiso 1 1 calc R . . H22C H 1.0371 0.1634 0.9182 0.043 Uiso 1 1 calc R . . C23 C 0.9579(6) 0.2536(5) 0.7400(6) 0.0267(14) Uani 1 1 d . . . H23A H 0.9059 0.3049 0.6981 0.040 Uiso 1 1 calc R . . H23B H 0.9868 0.1953 0.7105 0.040 Uiso 1 1 calc R . . H23C H 1.0242 0.2880 0.7443 0.040 Uiso 1 1 calc R . . C24 C 0.8422(6) 0.3035(6) 0.8945(7) 0.0317(16) Uani 1 1 d . . . H24A H 0.7898 0.3541 0.8525 0.048 Uiso 1 1 calc R . . H24B H 0.9087 0.3384 0.8975 0.048 Uiso 1 1 calc R . . H24C H 0.7996 0.2771 0.9621 0.048 Uiso 1 1 calc R . . C25 C 0.2731(6) -0.0305(5) 0.8176(5) 0.0225(13) Uani 1 1 d . . . C26 C 0.1920(6) -0.0725(5) 0.8063(5) 0.0246(13) Uani 1 1 d . . . C27 C 0.1013(6) -0.1277(5) 0.7898(5) 0.0224(13) Uani 1 1 d . . . C28 C 0.1114(6) -0.2407(6) 0.8156(6) 0.0275(14) Uani 1 1 d . . . H28 H 0.1759 -0.2800 0.8461 0.033 Uiso 1 1 calc R . . C29 C 0.0269(6) -0.2947(5) 0.7963(5) 0.0255(14) Uani 1 1 d . . . H29 H 0.0368 -0.3694 0.8122 0.031 Uiso 1 1 calc R . . C30 C -0.0738(5) -0.2372(5) 0.7529(5) 0.0218(13) Uani 1 1 d . . . C31 C -0.0855(6) -0.1243(5) 0.7296(6) 0.0261(14) Uani 1 1 d . . . H31 H -0.1521 -0.0852 0.7024 0.031 Uiso 1 1 calc R . . C32 C -0.0001(6) -0.0700(5) 0.7463(5) 0.0245(13) Uani 1 1 d . . . H32 H -0.0091 0.0048 0.7290 0.029 Uiso 1 1 calc R . . C33 C -0.1648(5) -0.2900(5) 0.7288(5) 0.0207(12) Uani 1 1 d . . . C34 C -0.1490(6) -0.3845(5) 0.7027(5) 0.0234(13) Uani 1 1 d . . . C35 C -0.2472(6) -0.4278(5) 0.6781(5) 0.0243(13) Uani 1 1 d . . . C36 C -0.3605(6) -0.3601(5) 0.6826(5) 0.0231(13) Uani 1 1 d . . . C37 C -0.4628(6) -0.3872(6) 0.6580(6) 0.0287(15) Uani 1 1 d . . . H37 H -0.4591 -0.4510 0.6406 0.034 Uiso 1 1 calc R . . C38 C -0.5679(6) -0.3215(6) 0.6590(6) 0.0306(15) Uani 1 1 d . . . H38 H -0.6345 -0.3397 0.6411 0.037 Uiso 1 1 calc R . . C39 C -0.5740(6) -0.2263(6) 0.6873(6) 0.0299(15) Uani 1 1 d . . . H39 H -0.6457 -0.1825 0.6896 0.036 Uiso 1 1 calc R . . C40 C -0.4755(6) -0.1966(5) 0.7120(6) 0.0265(14) Uani 1 1 d . . . H40 H -0.4800 -0.1331 0.7301 0.032 Uiso 1 1 calc R . . C41 C -0.3691(5) -0.2642(5) 0.7091(5) 0.0226(13) Uani 1 1 d . . . C42 C 0.0201(7) -0.4571(6) 0.6080(7) 0.0373(18) Uani 1 1 d . . . H42A H -0.0379 -0.4450 0.5622 0.045 Uiso 1 1 calc R . . H42B H 0.0585 -0.5299 0.6163 0.045 Uiso 1 1 calc R . . C43 C 0.1128(7) -0.3781(6) 0.5615(7) 0.0384(18) Uani 1 1 d . . . H43A H 0.1631 -0.3816 0.6114 0.046 Uiso 1 1 calc R . . H43B H 0.1630 -0.3966 0.5033 0.046 Uiso 1 1 calc R . . C44 C 0.1381(8) -0.1951(8) 0.5046(7) 0.047(2) Uani 1 1 d . . . H44A H 0.0969 -0.1245 0.4834 0.071 Uiso 1 1 calc R . . H44B H 0.1990 -0.2069 0.4500 0.071 Uiso 1 1 calc R . . H44C H 0.1743 -0.2009 0.5631 0.071 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 Cl1 0.0293(9) 0.0600(13) 0.0370(10) -0.0114(9) -0.0089(8) -0.0026(8) Cl2 0.0440(11) 0.0352(10) 0.0459(11) -0.0106(9) -0.0023(9) -0.0121(8) C51 0.030(4) 0.039(4) 0.032(4) -0.008(3) -0.017(3) -0.002(3) Pt1 0.01409(14) 0.02181(15) 0.03198(16) -0.00969(11) -0.00533(9) -0.00437(9) N1 0.020(3) 0.023(3) 0.041(4) -0.010(3) -0.010(2) -0.006(2) N2 0.014(2) 0.022(3) 0.027(3) -0.010(2) -0.010(2) -0.0007(19) O1 0.017(2) 0.021(2) 0.034(3) -0.011(2) -0.0066(18) -0.0034(17) O2 0.031(3) 0.022(2) 0.054(3) -0.017(2) -0.010(2) -0.003(2) O3 0.020(2) 0.023(2) 0.044(3) -0.010(2) -0.006(2) -0.0004(18) O4 0.032(3) 0.043(3) 0.044(3) -0.008(3) -0.002(2) -0.010(2) C1 0.019(3) 0.028(4) 0.050(5) -0.010(3) -0.007(3) -0.010(3) C2 0.030(4) 0.024(3) 0.031(4) 0.000(3) -0.005(3) -0.015(3) C3 0.028(3) 0.022(3) 0.027(3) -0.006(3) -0.005(3) -0.005(3) C4 0.018(3) 0.024(3) 0.030(3) -0.007(3) -0.005(3) -0.005(2) C5 0.021(3) 0.019(3) 0.018(3) -0.006(2) 0.002(2) -0.009(2) C6 0.015(3) 0.015(3) 0.030(3) -0.006(3) -0.002(2) -0.003(2) C7 0.016(3) 0.021(3) 0.027(3) -0.010(3) -0.008(2) 0.001(2) C8 0.017(3) 0.019(3) 0.029(3) -0.010(3) -0.005(2) -0.003(2) C9 0.017(3) 0.019(3) 0.037(4) -0.010(3) -0.010(3) 0.001(2) C10 0.019(3) 0.017(3) 0.033(4) -0.011(3) -0.004(3) -0.002(2) C11 0.019(3) 0.023(3) 0.022(3) -0.006(3) -0.013(2) 0.000(2) C12 0.020(3) 0.027(4) 0.045(4) -0.009(3) -0.006(3) -0.005(3) C13 0.028(4) 0.026(4) 0.038(4) -0.009(3) -0.008(3) -0.002(3) C14 0.020(3) 0.033(4) 0.038(4) -0.008(3) -0.010(3) 0.004(3) C15 0.016(3) 0.031(4) 0.033(4) -0.012(3) -0.004(3) -0.002(3) C16 0.019(3) 0.013(3) 0.032(4) -0.001(3) -0.004(3) 0.002(2) C17 0.028(3) 0.019(3) 0.034(4) -0.003(3) -0.004(3) -0.006(3) C18 0.050(5) 0.045(5) 0.034(5) 0.007(4) 0.002(4) 0.006(4) C19 0.052(5) 0.031(4) 0.042(5) -0.012(4) -0.015(4) 0.004(4) C20 0.040(4) 0.028(4) 0.068(6) -0.003(4) -0.028(4) 0.000(3) C21 0.017(3) 0.016(3) 0.034(4) -0.003(3) -0.014(3) 0.000(2) C22 0.021(3) 0.025(3) 0.046(4) -0.009(3) -0.018(3) -0.002(3) C23 0.021(3) 0.026(3) 0.036(4) -0.008(3) -0.008(3) -0.006(3) C24 0.019(3) 0.029(4) 0.055(5) -0.020(3) -0.011(3) -0.003(3) C25 0.018(3) 0.025(3) 0.030(3) -0.010(3) -0.011(2) -0.002(2) C26 0.017(3) 0.025(3) 0.031(4) -0.007(3) -0.005(3) -0.001(2) C27 0.017(3) 0.027(3) 0.026(3) -0.009(3) -0.006(2) -0.006(2) C28 0.022(3) 0.025(3) 0.032(4) -0.001(3) -0.007(3) -0.003(3) C29 0.026(3) 0.020(3) 0.029(4) -0.004(3) -0.003(3) -0.005(2) C30 0.017(3) 0.023(3) 0.026(3) -0.007(3) -0.002(2) -0.004(2) C31 0.018(3) 0.026(3) 0.037(4) -0.012(3) -0.009(3) -0.002(2) C32 0.024(3) 0.017(3) 0.033(4) -0.004(3) -0.010(3) -0.003(2) C33 0.017(3) 0.021(3) 0.021(3) 0.000(2) -0.003(2) -0.002(2) C34 0.021(3) 0.020(3) 0.030(4) -0.005(3) -0.009(3) -0.003(2) C35 0.023(3) 0.016(3) 0.032(4) -0.004(3) -0.004(3) -0.004(2) C36 0.020(3) 0.023(3) 0.027(3) -0.005(3) -0.007(3) -0.006(2) C37 0.027(3) 0.021(3) 0.042(4) -0.009(3) -0.009(3) -0.009(3) C38 0.022(3) 0.031(4) 0.041(4) -0.009(3) -0.007(3) -0.011(3) C39 0.014(3) 0.030(4) 0.044(4) -0.010(3) -0.003(3) 0.000(3) C40 0.021(3) 0.022(3) 0.033(4) -0.003(3) -0.002(3) -0.006(2) C41 0.014(3) 0.021(3) 0.032(4) -0.003(3) -0.004(2) -0.006(2) C42 0.024(4) 0.037(4) 0.055(5) -0.022(4) -0.003(3) 0.000(3) C43 0.031(4) 0.039(4) 0.043(5) -0.012(4) 0.000(3) 0.000(3) C44 0.042(5) 0.059(6) 0.040(5) -0.011(4) 0.009(4) -0.026(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 Cl1 C51 1.785(8) . ? Cl2 C51 1.794(8) . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? Pt1 C25 1.987(6) . ? Pt1 C16 1.991(6) . ? Pt1 N2 2.008(5) . ? Pt1 N1 2.102(6) . ? N1 C1 1.358(9) . ? N1 C5 1.366(8) . ? N2 C6 1.335(8) . ? N2 C10 1.354(8) . ? O1 C33 1.363(8) . ? O1 C41 1.373(7) . ? O2 C35 1.236(8) . ? O3 C34 1.374(8) . ? O3 C42 1.442(10) . ? O4 C43 1.406(10) . ? O4 C44 1.419(9) . ? C1 C2 1.370(11) . ? C1 H1 0.9300 . ? C2 C3 1.405(9) . ? C2 H2 0.9300 . ? C3 C4 1.395(9) . ? C3 C17 1.529(10) . ? C4 C5 1.397(9) . ? C4 H4 0.9300 . ? C5 C6 1.479(8) . ? C6 C7 1.398(8) . ? C7 C8 1.402(9) . ? C7 H7 0.9300 . ? C8 C9 1.393(9) . ? C8 C21 1.548(8) . ? C9 C10 1.389(8) . ? C9 H9 0.9300 . ? C10 C11 1.478(9) . ? C11 C12 1.378(10) . ? C11 C16 1.437(9) . ? C12 C13 1.390(10) . ? C12 H12 0.9300 . ? C13 C14 1.391(10) . ? C13 H13 0.9300 . ? C14 C15 1.382(10) . ? C14 H14 0.9300 . ? C15 C16 1.409(9) . ? C15 H15 0.9300 . ? C17 C18 1.515(10) . ? C17 C20 1.528(10) . ? C17 C19 1.539(11) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 C22 1.518(9) . ? C21 C24 1.528(9) . ? C21 C23 1.556(10) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C26 1.204(9) . ? C26 C27 1.441(8) . ? C27 C28 1.405(9) . ? C27 C32 1.420(9) . ? C28 C29 1.389(9) . ? C28 H28 0.9300 . ? C29 C30 1.413(9) . ? C29 H29 0.9300 . ? C30 C31 1.406(9) . ? C30 C33 1.473(8) . ? C31 C32 1.384(9) . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? C33 C34 1.368(9) . ? C34 C35 1.469(9) . ? C35 C36 1.459(9) . ? C36 C41 1.394(9) . ? C36 C37 1.405(9) . ? C37 C38 1.371(10) . ? C37 H37 0.9300 . ? C38 C39 1.403(10) . ? C38 H38 0.9300 . ? C39 C40 1.379(9) . ? C39 H39 0.9300 . ? C40 C41 1.396(9) . ? C40 H40 0.9300 . ? C42 C43 1.511(11) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? 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 Cl1 C51 Cl2 110.3(4) . . ? Cl1 C51 H51A 109.6 . . ? Cl2 C51 H51A 109.6 . . ? Cl1 C51 H51B 109.6 . . ? Cl2 C51 H51B 109.6 . . ? H51A C51 H51B 108.1 . . ? C25 Pt1 C16 98.6(3) . . ? C25 Pt1 N2 176.8(2) . . ? C16 Pt1 N2 82.2(2) . . ? C25 Pt1 N1 101.0(2) . . ? C16 Pt1 N1 160.0(2) . . ? N2 Pt1 N1 78.1(2) . . ? C1 N1 C5 117.8(6) . . ? C1 N1 Pt1 128.0(5) . . ? C5 N1 Pt1 113.8(4) . . ? C6 N2 C10 123.9(5) . . ? C6 N2 Pt1 119.4(4) . . ? C10 N2 Pt1 116.7(4) . . ? C33 O1 C41 120.1(5) . . ? C34 O3 C42 114.4(6) . . ? C43 O4 C44 111.3(7) . . ? N1 C1 C2 122.9(6) . . ? N1 C1 H1 118.5 . . ? C2 C1 H1 118.5 . . ? C1 C2 C3 120.8(6) . . ? C1 C2 H2 119.6 . . ? C3 C2 H2 119.6 . . ? C4 C3 C2 116.0(6) . . ? C4 C3 C17 124.2(6) . . ? C2 C3 C17 119.8(6) . . ? C5 C4 C3 121.3(6) . . ? C5 C4 H4 119.4 . . ? C3 C4 H4 119.4 . . ? N1 C5 C4 121.1(6) . . ? N1 C5 C6 115.1(6) . . ? C4 C5 C6 123.7(5) . . ? N2 C6 C7 119.4(6) . . ? N2 C6 C5 113.2(5) . . ? C7 C6 C5 127.3(6) . . ? C6 C7 C8 119.0(6) . . ? C6 C7 H7 120.5 . . ? C8 C7 H7 120.5 . . ? C9 C8 C7 118.8(6) . . ? C9 C8 C21 119.3(5) . . ? C7 C8 C21 121.8(6) . . ? C8 C9 C10 120.8(6) . . ? C8 C9 H9 119.6 . . ? C10 C9 H9 119.6 . . ? N2 C10 C9 117.9(6) . . ? N2 C10 C11 112.9(5) . . ? C9 C10 C11 129.2(6) . . ? C12 C11 C16 121.8(6) . . ? C12 C11 C10 122.7(6) . . ? C16 C11 C10 115.5(6) . . ? C11 C12 C13 120.0(6) . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C14 C13 C12 119.4(7) . . ? C14 C13 H13 120.3 . . ? C12 C13 H13 120.3 . . ? C15 C14 C13 121.4(7) . . ? C15 C14 H14 119.3 . . ? C13 C14 H14 119.3 . . ? C14 C15 C16 120.8(6) . . ? C14 C15 H15 119.6 . . ? C16 C15 H15 119.6 . . ? C15 C16 C11 116.6(6) . . ? C15 C16 Pt1 130.9(5) . . ? C11 C16 Pt1 112.5(5) . . ? C18 C17 C20 108.0(7) . . ? C18 C17 C3 111.1(6) . . ? C20 C17 C3 111.9(6) . . ? C18 C17 C19 109.7(6) . . ? C20 C17 C19 107.7(7) . . ? C3 C17 C19 108.3(6) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C24 109.9(6) . . ? C22 C21 C8 112.4(5) . . ? C24 C21 C8 108.3(5) . . ? C22 C21 C23 109.2(6) . . ? C24 C21 C23 108.7(5) . . ? C8 C21 C23 108.3(5) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 Pt1 172.5(6) . . ? C25 C26 C27 175.9(7) . . ? C28 C27 C32 118.1(6) . . ? C28 C27 C26 120.7(6) . . ? C32 C27 C26 121.2(6) . . ? C29 C28 C27 121.2(6) . . ? C29 C28 H28 119.4 . . ? C27 C28 H28 119.4 . . ? C28 C29 C30 120.7(6) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C31 C30 C29 118.0(6) . . ? C31 C30 C33 119.0(6) . . ? C29 C30 C33 123.0(6) . . ? C32 C31 C30 121.5(6) . . ? C32 C31 H31 119.2 . . ? C30 C31 H31 119.2 . . ? C31 C32 C27 120.4(6) . . ? C31 C32 H32 119.8 . . ? C27 C32 H32 119.8 . . ? O1 C33 C34 121.4(6) . . ? O1 C33 C30 111.2(5) . . ? C34 C33 C30 127.4(6) . . ? C33 C34 O3 119.6(6) . . ? C33 C34 C35 122.2(6) . . ? O3 C34 C35 118.1(6) . . ? O2 C35 C36 122.7(6) . . ? O2 C35 C34 123.4(6) . . ? C36 C35 C34 113.9(6) . . ? C41 C36 C37 118.0(6) . . ? C41 C36 C35 120.4(6) . . ? C37 C36 C35 121.6(6) . . ? C38 C37 C36 121.3(6) . . ? C38 C37 H37 119.3 . . ? C36 C37 H37 119.3 . . ? C37 C38 C39 119.2(6) . . ? C37 C38 H38 120.4 . . ? C39 C38 H38 120.4 . . ? C40 C39 C38 121.3(6) . . ? C40 C39 H39 119.4 . . ? C38 C39 H39 119.4 . . ? C39 C40 C41 118.4(6) . . ? C39 C40 H40 120.8 . . ? C41 C40 H40 120.8 . . ? O1 C41 C36 121.9(6) . . ? O1 C41 C40 116.2(6) . . ? C36 C41 C40 121.8(6) . . ? O3 C42 C43 111.2(6) . . ? O3 C42 H42A 109.4 . . ? C43 C42 H42A 109.4 . . ? O3 C42 H42B 109.4 . . ? C43 C42 H42B 109.4 . . ? H42A C42 H42B 108.0 . . ? O4 C43 C42 109.7(6) . . ? O4 C43 H43A 109.7 . . ? C42 C43 H43A 109.7 . . ? O4 C43 H43B 109.7 . . ? C42 C43 H43B 109.7 . . ? H43A C43 H43B 108.2 . . ? O4 C44 H44A 109.5 . . ? O4 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? O4 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? 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 C25 Pt1 N1 C1 2.4(7) . . . . ? C16 Pt1 N1 C1 -166.0(7) . . . . ? N2 Pt1 N1 C1 -174.5(7) . . . . ? C25 Pt1 N1 C5 174.3(5) . . . . ? C16 Pt1 N1 C5 5.9(10) . . . . ? N2 Pt1 N1 C5 -2.6(4) . . . . ? C25 Pt1 N2 C6 -76(4) . . . . ? C16 Pt1 N2 C6 -179.2(5) . . . . ? N1 Pt1 N2 C6 -2.1(5) . . . . ? C25 Pt1 N2 C10 104(4) . . . . ? C16 Pt1 N2 C10 0.1(5) . . . . ? N1 Pt1 N2 C10 177.2(5) . . . . ? C5 N1 C1 C2 -2.0(11) . . . . ? Pt1 N1 C1 C2 169.7(6) . . . . ? N1 C1 C2 C3 -1.1(12) . . . . ? C1 C2 C3 C4 3.9(11) . . . . ? C1 C2 C3 C17 -176.1(7) . . . . ? C2 C3 C4 C5 -3.8(10) . . . . ? C17 C3 C4 C5 176.2(6) . . . . ? C1 N1 C5 C4 2.1(10) . . . . ? Pt1 N1 C5 C4 -170.7(5) . . . . ? C1 N1 C5 C6 179.2(6) . . . . ? Pt1 N1 C5 C6 6.4(7) . . . . ? C3 C4 C5 N1 0.9(10) . . . . ? C3 C4 C5 C6 -176.0(6) . . . . ? C10 N2 C6 C7 4.2(10) . . . . ? Pt1 N2 C6 C7 -176.5(4) . . . . ? C10 N2 C6 C5 -173.3(6) . . . . ? Pt1 N2 C6 C5 6.0(7) . . . . ? N1 C5 C6 N2 -8.1(8) . . . . ? C4 C5 C6 N2 169.0(6) . . . . ? N1 C5 C6 C7 174.7(6) . . . . ? C4 C5 C6 C7 -8.2(10) . . . . ? N2 C6 C7 C8 -0.8(9) . . . . ? C5 C6 C7 C8 176.2(6) . . . . ? C6 C7 C8 C9 -2.5(9) . . . . ? C6 C7 C8 C21 175.9(6) . . . . ? C7 C8 C9 C10 2.8(10) . . . . ? C21 C8 C9 C10 -175.7(6) . . . . ? C6 N2 C10 C9 -3.9(10) . . . . ? Pt1 N2 C10 C9 176.8(5) . . . . ? C6 N2 C10 C11 176.5(6) . . . . ? Pt1 N2 C10 C11 -2.8(7) . . . . ? C8 C9 C10 N2 0.3(10) . . . . ? C8 C9 C10 C11 179.7(6) . . . . ? N2 C10 C11 C12 -175.9(6) . . . . ? C9 C10 C11 C12 4.6(11) . . . . ? N2 C10 C11 C16 5.0(8) . . . . ? C9 C10 C11 C16 -174.4(7) . . . . ? C16 C11 C12 C13 0.6(11) . . . . ? C10 C11 C12 C13 -178.4(6) . . . . ? C11 C12 C13 C14 -0.1(11) . . . . ? C12 C13 C14 C15 -0.4(12) . . . . ? C13 C14 C15 C16 0.4(11) . . . . ? C14 C15 C16 C11 0.2(10) . . . . ? C14 C15 C16 Pt1 -175.8(6) . . . . ? C12 C11 C16 C15 -0.6(10) . . . . ? C10 C11 C16 C15 178.4(6) . . . . ? C12 C11 C16 Pt1 176.1(6) . . . . ? C10 C11 C16 Pt1 -4.9(7) . . . . ? C25 Pt1 C16 C15 1.8(7) . . . . ? N2 Pt1 C16 C15 178.7(7) . . . . ? N1 Pt1 C16 C15 170.4(6) . . . . ? C25 Pt1 C16 C11 -174.3(5) . . . . ? N2 Pt1 C16 C11 2.6(5) . . . . ? N1 Pt1 C16 C11 -5.8(11) . . . . ? C4 C3 C17 C18 127.6(8) . . . . ? C2 C3 C17 C18 -52.4(9) . . . . ? C4 C3 C17 C20 6.8(10) . . . . ? C2 C3 C17 C20 -173.1(7) . . . . ? C4 C3 C17 C19 -111.8(8) . . . . ? C2 C3 C17 C19 68.2(8) . . . . ? C9 C8 C21 C22 -177.0(6) . . . . ? C7 C8 C21 C22 4.6(9) . . . . ? C9 C8 C21 C24 61.5(8) . . . . ? C7 C8 C21 C24 -117.0(7) . . . . ? C9 C8 C21 C23 -56.2(8) . . . . ? C7 C8 C21 C23 125.3(6) . . . . ? C16 Pt1 C25 C26 109(5) . . . . ? N2 Pt1 C25 C26 6(8) . . . . ? N1 Pt1 C25 C26 -67(5) . . . . ? Pt1 C25 C26 C27 6(15) . . . . ? C25 C26 C27 C28 45(11) . . . . ? C25 C26 C27 C32 -134(10) . . . . ? C32 C27 C28 C29 2.0(10) . . . . ? C26 C27 C28 C29 -177.5(7) . . . . ? C27 C28 C29 C30 -1.9(11) . . . . ? C28 C29 C30 C31 0.2(10) . . . . ? C28 C29 C30 C33 178.6(6) . . . . ? C29 C30 C31 C32 1.4(10) . . . . ? C33 C30 C31 C32 -177.1(6) . . . . ? C30 C31 C32 C27 -1.3(11) . . . . ? C28 C27 C32 C31 -0.4(10) . . . . ? C26 C27 C32 C31 179.1(7) . . . . ? C41 O1 C33 C34 -2.9(9) . . . . ? C41 O1 C33 C30 176.5(5) . . . . ? C31 C30 C33 O1 -30.2(8) . . . . ? C29 C30 C33 O1 151.3(6) . . . . ? C31 C30 C33 C34 149.1(7) . . . . ? C29 C30 C33 C34 -29.3(11) . . . . ? O1 C33 C34 O3 -174.9(6) . . . . ? C30 C33 C34 O3 5.8(11) . . . . ? O1 C33 C34 C35 0.6(10) . . . . ? C30 C33 C34 C35 -178.6(6) . . . . ? C42 O3 C34 C33 -116.4(7) . . . . ? C42 O3 C34 C35 67.9(8) . . . . ? C33 C34 C35 O2 -179.7(7) . . . . ? O3 C34 C35 O2 -4.0(10) . . . . ? C33 C34 C35 C36 0.9(10) . . . . ? O3 C34 C35 C36 176.6(6) . . . . ? O2 C35 C36 C41 -179.7(7) . . . . ? C34 C35 C36 C41 -0.4(9) . . . . ? O2 C35 C36 C37 -1.6(11) . . . . ? C34 C35 C36 C37 177.8(6) . . . . ? C41 C36 C37 C38 0.5(11) . . . . ? C35 C36 C37 C38 -177.8(7) . . . . ? C36 C37 C38 C39 -1.4(12) . . . . ? C37 C38 C39 C40 1.4(11) . . . . ? C38 C39 C40 C41 -0.6(11) . . . . ? C33 O1 C41 C36 3.4(9) . . . . ? C33 O1 C41 C40 -176.9(6) . . . . ? C37 C36 C41 O1 180.0(6) . . . . ? C35 C36 C41 O1 -1.8(10) . . . . ? C37 C36 C41 C40 0.4(10) . . . . ? C35 C36 C41 C40 178.6(7) . . . . ? C39 C40 C41 O1 -179.9(6) . . . . ? C39 C40 C41 C36 -0.3(11) . . . . ? C34 O3 C42 C43 98.1(7) . . . . ? C44 O4 C43 C42 168.7(7) . . . . ? O3 C42 C43 O4 -70.9(9) . . . . ? _diffrn_measured_fraction_theta_max 0.931 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.931 _refine_diff_density_max 5.772 _refine_diff_density_min -3.907 _refine_diff_density_rms 0.210