Supplementary Material (ESI) for Analyst This journal is (C) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Analyst' _journal_coden_Cambridge 0091 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Zhao, Jianzhang' _publ_contact_author_email zhaojzh@dlut.edu.cn _publ_section_title ; Enhanced Luminescent Oxygen Sensing with the Long-lived Intensive Deep-Red/Near IR 3IL Phosphorescence of Diimine Pt(II) Bis(acetylide) Complexes Containing Ethynylated Naphthalimide or Pyrene Ligands ; loop_ _publ_author_name 'Huimin Guo' 'Shaomin Ji' 'Wanhua Wu' 'Wenting Wu' 'Jingyin Shao' ; Jianzhang Zhao ; # Attachment 'CIF-Pt-3.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 763255' #TrackingRef 'CIF-Pt-3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H46 Cl4 N2 O0 Pt' _chemical_formula_weight 1083.84 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' Pt Pt -1.7033 8.3905 '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 Triclinic _symmetry_space_group_name_H-M 'P-1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.6641(15) _cell_length_b 14.2389(17) _cell_length_c 14.7922(17) _cell_angle_alpha 66.3440(10) _cell_angle_beta 72.791(2) _cell_angle_gamma 85.566(2) _cell_volume 2331.2(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour 0.40 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.544 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1084 _exptl_absorpt_coefficient_mu 3.279 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details SADABS _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 area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 11738 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_av_sigmaI/netI 0.0700 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 25.00 _reflns_number_total 8071 _reflns_number_gt 6940 _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^)+(0.0410P)^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 mode' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8071 _refine_ls_number_parameters 568 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0524 _refine_ls_R_factor_gt 0.0418 _refine_ls_wR_factor_ref 0.0960 _refine_ls_wR_factor_gt 0.0925 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _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 0.277045(18) 0.021848(15) 0.086533(16) 0.02200(8) Uani 1 1 d . . . N1 N 0.4245(4) 0.1041(3) 0.0397(3) 0.0223(10) Uani 1 1 d . . . N2 N 0.3280(4) 0.0518(3) -0.0676(3) 0.0231(10) Uani 1 1 d . . . C1 C 0.4667(5) 0.1306(4) 0.0997(4) 0.0261(13) Uani 1 1 d . . . H1A H 0.4318 0.1049 0.1703 0.031 Uiso 1 1 calc R . . C2 C 0.5598(5) 0.1946(4) 0.0606(4) 0.0268(13) Uani 1 1 d . . . H2A H 0.5865 0.2110 0.1048 0.032 Uiso 1 1 calc R . . C3 C 0.6140(5) 0.2346(4) -0.0441(4) 0.0258(13) Uani 1 1 d . . . C4 C 0.5712(5) 0.2042(4) -0.1044(4) 0.0263(13) Uani 1 1 d . . . H4A H 0.6066 0.2273 -0.1748 0.032 Uiso 1 1 calc R . . C5 C 0.4772(5) 0.1402(4) -0.0629(4) 0.0223(12) Uani 1 1 d . . . C6 C 0.4255(5) 0.1082(4) -0.1235(4) 0.0238(12) Uani 1 1 d . . . C7 C 0.4676(4) 0.1334(4) -0.2278(4) 0.0236(12) Uani 1 1 d . . . H7A H 0.5348 0.1708 -0.2632 0.028 Uiso 1 1 calc R . . C8 C 0.4118(5) 0.1043(4) -0.2820(4) 0.0244(13) Uani 1 1 d . . . C9 C 0.3119(5) 0.0468(4) -0.2225(4) 0.0271(13) Uani 1 1 d . . . H9A H 0.2710 0.0250 -0.2540 0.033 Uiso 1 1 calc R . . C10 C 0.2742(5) 0.0228(4) -0.1195(4) 0.0268(13) Uani 1 1 d . . . H10A H 0.2078 -0.0157 -0.0826 0.032 Uiso 1 1 calc R . . C11 C 0.7138(5) 0.3120(4) -0.0895(5) 0.0324(15) Uani 1 1 d . . . C12 C 0.6656(6) 0.4161(5) -0.0955(6) 0.058(2) Uani 1 1 d . . . H12A H 0.7248 0.4671 -0.1231 0.087 Uiso 1 1 calc R . . H12B H 0.6238 0.4105 -0.0277 0.087 Uiso 1 1 calc R . . H12C H 0.6182 0.4357 -0.1394 0.087 Uiso 1 1 calc R . . C13 C 0.7899(5) 0.2794(5) -0.0194(5) 0.0440(18) Uani 1 1 d . . . H13A H 0.8517 0.3280 -0.0488 0.066 Uiso 1 1 calc R . . H13B H 0.8161 0.2126 -0.0132 0.066 Uiso 1 1 calc R . . H13C H 0.7494 0.2771 0.0475 0.066 Uiso 1 1 calc R . . C14 C 0.7828(5) 0.3213(5) -0.1970(5) 0.0371(15) Uani 1 1 d . . . H14A H 0.8442 0.3696 -0.2218 0.056 Uiso 1 1 calc R . . H14B H 0.7377 0.3448 -0.2431 0.056 Uiso 1 1 calc R . . H14C H 0.8100 0.2555 -0.1936 0.056 Uiso 1 1 calc R . . C15 C 0.4589(5) 0.1297(4) -0.3966(4) 0.0266(13) Uani 1 1 d . . . C16 C 0.5184(6) 0.2372(5) -0.4543(5) 0.0437(17) Uani 1 1 d . . . H16A H 0.4661 0.2883 -0.4476 0.066 Uiso 1 1 calc R . . H16B H 0.5501 0.2501 -0.5260 0.066 Uiso 1 1 calc R . . H16C H 0.5759 0.2401 -0.4253 0.066 Uiso 1 1 calc R . . C17 C 0.5436(5) 0.0492(5) -0.4078(5) 0.0369(15) Uani 1 1 d . . . H17A H 0.5074 -0.0179 -0.3724 0.055 Uiso 1 1 calc R . . H17B H 0.6008 0.0525 -0.3786 0.055 Uiso 1 1 calc R . . H17C H 0.5755 0.0626 -0.4796 0.055 Uiso 1 1 calc R . . C18 C 0.3692(5) 0.1265(5) -0.4459(5) 0.0380(16) Uani 1 1 d . . . H18A H 0.3313 0.0602 -0.4108 0.057 Uiso 1 1 calc R . . H18B H 0.4027 0.1393 -0.5173 0.057 Uiso 1 1 calc R . . H18C H 0.3172 0.1782 -0.4403 0.057 Uiso 1 1 calc R . . C19 C 0.1397(5) -0.0521(4) 0.1171(4) 0.0265(13) Uani 1 1 d . . . C20 C 0.0570(5) -0.1005(4) 0.1345(4) 0.0266(13) Uani 1 1 d . . . C21 C -0.0363(5) -0.1679(4) 0.1580(4) 0.0233(12) Uani 1 1 d . . . C22 C -0.0732(5) -0.1720(4) 0.0795(4) 0.0278(13) Uani 1 1 d . . . H22A H -0.0388 -0.1289 0.0115 0.033 Uiso 1 1 calc R . . C23 C -0.1586(5) -0.2378(4) 0.1002(4) 0.0272(13) Uani 1 1 d . . . H23A H -0.1816 -0.2381 0.0461 0.033 Uiso 1 1 calc R . . C24 C -0.2119(5) -0.3046(4) 0.2012(4) 0.0272(13) Uani 1 1 d . . . C25 C -0.3008(5) -0.3759(4) 0.2264(5) 0.0315(14) Uani 1 1 d . . . H25A H -0.3256 -0.3775 0.1738 0.038 Uiso 1 1 calc R . . C26 C -0.3492(5) -0.4406(4) 0.3245(5) 0.0325(14) Uani 1 1 d . . . H26A H -0.4057 -0.4866 0.3379 0.039 Uiso 1 1 calc R . . C27 C -0.3154(5) -0.4399(4) 0.4084(4) 0.0279(13) Uani 1 1 d . . . C28 C -0.3648(5) -0.5050(4) 0.5102(5) 0.0370(16) Uani 1 1 d . . . H28A H -0.4197 -0.5530 0.5245 0.044 Uiso 1 1 calc R . . C29 C -0.3348(5) -0.5000(5) 0.5896(5) 0.0383(16) Uani 1 1 d . . . H29A H -0.3715 -0.5424 0.6573 0.046 Uiso 1 1 calc R . . C30 C -0.2502(5) -0.4323(5) 0.5702(5) 0.0383(15) Uani 1 1 d . . . H30A H -0.2299 -0.4300 0.6248 0.046 Uiso 1 1 calc R . . C31 C -0.1950(5) -0.3675(4) 0.4694(4) 0.0281(13) Uani 1 1 d . . . C32 C -0.1037(5) -0.2979(4) 0.4446(4) 0.0282(13) Uani 1 1 d . . . H32A H -0.0795 -0.2962 0.4975 0.034 Uiso 1 1 calc R . . C33 C -0.0533(5) -0.2359(4) 0.3469(4) 0.0283(13) Uani 1 1 d . . . H33A H 0.0057 -0.1927 0.3339 0.034 Uiso 1 1 calc R . . C34 C -0.0867(5) -0.2336(4) 0.2616(4) 0.0233(12) Uani 1 1 d . . . C35 C -0.1769(4) -0.3015(4) 0.2835(4) 0.0224(12) Uani 1 1 d . . . C36 C -0.2288(4) -0.3696(4) 0.3874(4) 0.0248(13) Uani 1 1 d . . . C37 C 0.2362(5) -0.0031(4) 0.2311(5) 0.0287(14) Uani 1 1 d . . . C38 C 0.2047(5) -0.0211(4) 0.3238(4) 0.0276(13) Uani 1 1 d . . . C39 C 0.1649(5) -0.0448(4) 0.4321(4) 0.0263(13) Uani 1 1 d . . . C40 C 0.1468(5) 0.0321(4) 0.4695(5) 0.0316(14) Uani 1 1 d . . . H40A H 0.1617 0.1001 0.4228 0.038 Uiso 1 1 calc R . . C41 C 0.1080(5) 0.0113(4) 0.5727(4) 0.0294(13) Uani 1 1 d . . . H41A H 0.0978 0.0653 0.5941 0.035 Uiso 1 1 calc R . . C42 C 0.0835(5) -0.0889(4) 0.6463(4) 0.0278(13) Uani 1 1 d . . . C43 C 0.0427(5) -0.1143(5) 0.7547(5) 0.0372(15) Uani 1 1 d . . . H43A H 0.0299 -0.0617 0.7782 0.045 Uiso 1 1 calc R . . C44 C 0.0224(5) -0.2114(5) 0.8230(5) 0.0430(17) Uani 1 1 d . . . H44A H -0.0029 -0.2248 0.8930 0.052 Uiso 1 1 calc R . . C45 C 0.0386(5) -0.2960(5) 0.7912(4) 0.0346(15) Uani 1 1 d . . . C46 C 0.0147(6) -0.3981(5) 0.8609(5) 0.0443(17) Uani 1 1 d . . . H46A H -0.0112 -0.4135 0.9313 0.053 Uiso 1 1 calc R . . C47 C 0.0293(6) -0.4765(5) 0.8264(6) 0.051(2) Uani 1 1 d . . . H47A H 0.0132 -0.5439 0.8743 0.062 Uiso 1 1 calc R . . C48 C 0.0672(5) -0.4572(5) 0.7224(5) 0.0449(17) Uani 1 1 d . . . H48A H 0.0756 -0.5110 0.7008 0.054 Uiso 1 1 calc R . . C49 C 0.0932(5) -0.3547(4) 0.6491(5) 0.0304(14) Uani 1 1 d . . . C50 C 0.1347(5) -0.3309(4) 0.5415(5) 0.0330(14) Uani 1 1 d . . . H50A H 0.1454 -0.3837 0.5184 0.040 Uiso 1 1 calc R . . C51 C 0.1589(5) -0.2323(4) 0.4720(5) 0.0292(13) Uani 1 1 d . . . H51A H 0.1870 -0.2189 0.4022 0.035 Uiso 1 1 calc R . . C52 C 0.1421(4) -0.1487(4) 0.5041(4) 0.0228(12) Uani 1 1 d . . . C53 C 0.1016(4) -0.1708(4) 0.6113(4) 0.0238(12) Uani 1 1 d . . . C54 C 0.0776(5) -0.2740(4) 0.6843(4) 0.0269(13) Uani 1 1 d . . . Cl1 Cl 0.57499(19) 0.41505(17) -0.8036(2) 0.0741(6) Uani 1 1 d . . . Cl2 Cl 0.66012(17) 0.21290(15) -0.71881(14) 0.0576(5) Uani 1 1 d . . . Cl3 Cl -0.2911(2) -0.34389(15) 0.94509(16) 0.0665(6) Uani 1 1 d . . . Cl4 Cl -0.32795(18) -0.27260(15) 0.74397(15) 0.0622(5) Uani 1 1 d . . . C100 C 0.6838(6) 0.3452(6) -0.7618(7) 0.060(2) Uani 1 1 d . . . H10B H 0.7517 0.3668 -0.8182 0.073 Uiso 1 1 calc R . . H10C H 0.6934 0.3602 -0.7063 0.073 Uiso 1 1 calc R . . C101 C -0.2391(6) -0.2686(5) 0.8125(6) 0.056(2) Uani 1 1 d . . . H10D H -0.2278 -0.1981 0.8025 0.068 Uiso 1 1 calc R . . H10E H -0.1679 -0.2929 0.7857 0.068 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 0.02013(13) 0.02252(12) 0.01975(13) -0.00591(9) -0.00318(9) -0.00315(8) N1 0.022(3) 0.022(2) 0.024(3) -0.010(2) -0.005(2) -0.0023(19) N2 0.017(2) 0.020(2) 0.029(3) -0.007(2) -0.003(2) -0.0046(19) C1 0.026(3) 0.034(3) 0.022(3) -0.016(3) -0.005(3) 0.004(3) C2 0.026(3) 0.031(3) 0.032(3) -0.018(3) -0.014(3) -0.001(2) C3 0.025(3) 0.027(3) 0.026(3) -0.010(2) -0.009(3) 0.001(2) C4 0.025(3) 0.028(3) 0.024(3) -0.014(2) 0.000(3) -0.003(2) C5 0.021(3) 0.023(3) 0.023(3) -0.008(2) -0.008(3) 0.001(2) C6 0.020(3) 0.025(3) 0.026(3) -0.011(2) -0.005(3) 0.001(2) C7 0.015(3) 0.029(3) 0.025(3) -0.012(2) 0.001(2) -0.004(2) C8 0.023(3) 0.028(3) 0.025(3) -0.013(2) -0.008(3) 0.001(2) C9 0.025(3) 0.035(3) 0.027(3) -0.017(3) -0.006(3) -0.004(3) C10 0.018(3) 0.029(3) 0.030(3) -0.013(3) 0.000(3) -0.005(2) C11 0.024(3) 0.029(3) 0.042(4) -0.010(3) -0.009(3) -0.009(3) C12 0.059(5) 0.038(4) 0.076(6) -0.030(4) -0.003(4) -0.010(4) C13 0.033(4) 0.059(4) 0.041(4) -0.015(3) -0.014(3) -0.018(3) C14 0.029(4) 0.036(3) 0.041(4) -0.008(3) -0.009(3) -0.007(3) C15 0.029(3) 0.029(3) 0.019(3) -0.010(2) -0.002(3) 0.000(2) C16 0.053(5) 0.040(4) 0.033(4) -0.014(3) -0.002(3) -0.008(3) C17 0.031(4) 0.053(4) 0.035(4) -0.027(3) -0.010(3) 0.008(3) C18 0.042(4) 0.050(4) 0.031(4) -0.020(3) -0.020(3) 0.009(3) C19 0.031(4) 0.024(3) 0.018(3) -0.006(2) 0.000(3) 0.000(3) C20 0.023(3) 0.025(3) 0.026(3) -0.008(2) -0.002(3) 0.001(2) C21 0.019(3) 0.022(3) 0.026(3) -0.010(2) -0.002(3) 0.004(2) C22 0.028(3) 0.029(3) 0.023(3) -0.008(2) -0.004(3) 0.000(2) C23 0.021(3) 0.037(3) 0.027(3) -0.014(3) -0.009(3) 0.006(2) C24 0.024(3) 0.025(3) 0.034(3) -0.015(3) -0.007(3) 0.005(2) C25 0.029(4) 0.036(3) 0.037(4) -0.019(3) -0.013(3) -0.001(3) C26 0.018(3) 0.033(3) 0.048(4) -0.020(3) -0.006(3) -0.003(3) C27 0.018(3) 0.028(3) 0.031(3) -0.011(3) 0.002(3) -0.005(2) C28 0.026(4) 0.027(3) 0.045(4) -0.003(3) -0.004(3) -0.001(3) C29 0.027(4) 0.038(4) 0.032(4) 0.000(3) -0.002(3) 0.001(3) C30 0.035(4) 0.043(4) 0.030(4) -0.007(3) -0.010(3) 0.005(3) C31 0.023(3) 0.027(3) 0.031(3) -0.006(3) -0.011(3) 0.006(2) C32 0.027(3) 0.034(3) 0.026(3) -0.011(3) -0.012(3) -0.001(3) C33 0.022(3) 0.030(3) 0.037(4) -0.017(3) -0.009(3) 0.000(2) C34 0.018(3) 0.025(3) 0.024(3) -0.010(2) -0.002(2) 0.001(2) C35 0.017(3) 0.024(3) 0.025(3) -0.008(2) -0.007(2) 0.002(2) C36 0.017(3) 0.020(3) 0.034(3) -0.011(2) -0.003(3) 0.002(2) C37 0.017(3) 0.025(3) 0.042(4) -0.006(3) -0.015(3) -0.004(2) C38 0.017(3) 0.032(3) 0.023(3) -0.001(3) -0.004(3) -0.004(2) C39 0.017(3) 0.036(3) 0.022(3) -0.007(3) -0.006(3) -0.004(2) C40 0.028(4) 0.028(3) 0.035(4) -0.009(3) -0.009(3) 0.001(3) C41 0.025(3) 0.037(3) 0.034(3) -0.021(3) -0.008(3) 0.001(3) C42 0.024(3) 0.032(3) 0.035(3) -0.019(3) -0.013(3) 0.007(2) C43 0.030(4) 0.054(4) 0.027(3) -0.020(3) -0.001(3) 0.002(3) C44 0.034(4) 0.066(5) 0.024(3) -0.019(3) 0.000(3) 0.007(3) C45 0.024(3) 0.046(4) 0.021(3) -0.004(3) -0.003(3) 0.005(3) C46 0.040(4) 0.049(4) 0.025(3) 0.001(3) -0.003(3) 0.000(3) C47 0.046(5) 0.033(4) 0.052(5) 0.004(3) -0.007(4) -0.005(3) C48 0.031(4) 0.038(4) 0.056(5) -0.011(3) -0.011(4) 0.005(3) C49 0.020(3) 0.030(3) 0.033(3) -0.004(3) -0.007(3) 0.001(2) C50 0.031(4) 0.035(3) 0.045(4) -0.025(3) -0.017(3) 0.008(3) C51 0.023(3) 0.039(3) 0.028(3) -0.015(3) -0.007(3) 0.000(3) C52 0.009(3) 0.033(3) 0.022(3) -0.008(2) -0.001(2) -0.003(2) C53 0.014(3) 0.034(3) 0.023(3) -0.011(2) -0.005(2) 0.002(2) C54 0.018(3) 0.033(3) 0.028(3) -0.010(3) -0.007(3) 0.003(2) Cl1 0.0654(15) 0.0771(14) 0.1114(19) -0.0514(13) -0.0529(14) 0.0128(11) Cl2 0.0658(14) 0.0641(12) 0.0447(11) -0.0225(9) -0.0163(10) -0.0003(10) Cl3 0.0945(17) 0.0562(12) 0.0570(13) -0.0235(10) -0.0333(12) 0.0087(11) Cl4 0.0664(14) 0.0684(13) 0.0588(12) -0.0262(10) -0.0231(11) -0.0109(10) C100 0.044(5) 0.069(5) 0.081(6) -0.040(5) -0.020(4) -0.001(4) C101 0.045(5) 0.050(4) 0.077(6) -0.020(4) -0.028(4) -0.001(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 Pt1 C37 1.932(6) . ? Pt1 C19 1.943(6) . ? Pt1 N2 2.047(5) . ? Pt1 N1 2.064(4) . ? N1 C1 1.341(7) . ? N1 C5 1.357(7) . ? N2 C10 1.353(7) . ? N2 C6 1.367(7) . ? C1 C2 1.376(7) . ? C2 C3 1.385(8) . ? C3 C4 1.382(7) . ? C3 C11 1.544(7) . ? C4 C5 1.381(7) . ? C5 C6 1.470(7) . ? C6 C7 1.375(7) . ? C7 C8 1.400(7) . ? C8 C9 1.404(8) . ? C8 C15 1.518(7) . ? C9 C10 1.358(8) . ? C11 C14 1.528(8) . ? C11 C13 1.534(8) . ? C11 C12 1.538(9) . ? C15 C18 1.532(8) . ? C15 C17 1.532(8) . ? C15 C16 1.546(8) . ? C19 C20 1.203(8) . ? C20 C21 1.449(7) . ? C21 C22 1.395(8) . ? C21 C34 1.413(7) . ? C22 C23 1.369(7) . ? C23 C24 1.398(8) . ? C24 C35 1.431(7) . ? C24 C25 1.437(7) . ? C25 C26 1.348(8) . ? C26 C27 1.432(8) . ? C27 C28 1.389(8) . ? C27 C36 1.421(7) . ? C28 C29 1.367(9) . ? C29 C30 1.384(8) . ? C30 C31 1.394(8) . ? C31 C36 1.411(8) . ? C31 C32 1.445(7) . ? C32 C33 1.340(8) . ? C33 C34 1.433(8) . ? C34 C35 1.428(7) . ? C35 C36 1.428(7) . ? C37 C38 1.231(8) . ? C38 C39 1.432(8) . ? C39 C40 1.389(8) . ? C39 C52 1.423(7) . ? C40 C41 1.369(8) . ? C41 C42 1.392(8) . ? C42 C43 1.430(8) . ? C42 C53 1.434(7) . ? C43 C44 1.333(9) . ? C44 C45 1.441(9) . ? C45 C46 1.396(8) . ? C45 C54 1.417(8) . ? C46 C47 1.382(9) . ? C47 C48 1.384(10) . ? C48 C49 1.416(8) . ? C49 C54 1.419(8) . ? C49 C50 1.423(8) . ? C50 C51 1.357(8) . ? C51 C52 1.429(8) . ? C52 C53 1.420(7) . ? C53 C54 1.420(7) . ? Cl1 C100 1.752(8) . ? Cl2 C100 1.747(7) . ? Cl3 C101 1.757(8) . ? Cl4 C101 1.741(7) . ? 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 C37 Pt1 C19 87.1(2) . . ? C37 Pt1 N2 176.99(19) . . ? C19 Pt1 N2 95.93(19) . . ? C37 Pt1 N1 98.22(19) . . ? C19 Pt1 N1 174.65(19) . . ? N2 Pt1 N1 78.78(17) . . ? C1 N1 C5 118.5(4) . . ? C1 N1 Pt1 125.9(4) . . ? C5 N1 Pt1 115.5(3) . . ? C10 N2 C6 117.2(5) . . ? C10 N2 Pt1 126.6(4) . . ? C6 N2 Pt1 116.2(4) . . ? N1 C1 C2 122.3(5) . . ? C1 C2 C3 120.6(5) . . ? C4 C3 C2 116.3(5) . . ? C4 C3 C11 122.8(5) . . ? C2 C3 C11 120.9(5) . . ? C5 C4 C3 121.8(5) . . ? N1 C5 C4 120.5(5) . . ? N1 C5 C6 115.2(4) . . ? C4 C5 C6 124.3(5) . . ? N2 C6 C7 121.3(5) . . ? N2 C6 C5 114.2(5) . . ? C7 C6 C5 124.4(5) . . ? C6 C7 C8 121.7(5) . . ? C7 C8 C9 115.5(5) . . ? C7 C8 C15 122.1(5) . . ? C9 C8 C15 122.3(5) . . ? C10 C9 C8 120.6(5) . . ? N2 C10 C9 123.6(5) . . ? C14 C11 C13 108.0(5) . . ? C14 C11 C12 109.6(5) . . ? C13 C11 C12 110.2(6) . . ? C14 C11 C3 112.4(5) . . ? C13 C11 C3 110.4(5) . . ? C12 C11 C3 106.2(5) . . ? C8 C15 C18 112.1(5) . . ? C8 C15 C17 106.8(5) . . ? C18 C15 C17 109.6(5) . . ? C8 C15 C16 111.2(4) . . ? C18 C15 C16 108.4(5) . . ? C17 C15 C16 108.8(5) . . ? C20 C19 Pt1 177.5(5) . . ? C19 C20 C21 174.3(6) . . ? C22 C21 C34 119.8(5) . . ? C22 C21 C20 121.0(5) . . ? C34 C21 C20 119.1(5) . . ? C23 C22 C21 121.7(5) . . ? C22 C23 C24 121.1(5) . . ? C23 C24 C35 118.6(5) . . ? C23 C24 C25 123.0(5) . . ? C35 C24 C25 118.4(5) . . ? C26 C25 C24 121.5(5) . . ? C25 C26 C27 121.4(5) . . ? C28 C27 C36 118.6(6) . . ? C28 C27 C26 122.4(5) . . ? C36 C27 C26 119.0(5) . . ? C29 C28 C27 121.5(6) . . ? C28 C29 C30 120.5(6) . . ? C29 C30 C31 120.5(6) . . ? C30 C31 C36 119.2(5) . . ? C30 C31 C32 122.7(5) . . ? C36 C31 C32 118.1(5) . . ? C33 C32 C31 121.2(5) . . ? C32 C33 C34 122.5(5) . . ? C21 C34 C35 118.6(5) . . ? C21 C34 C33 123.7(5) . . ? C35 C34 C33 117.7(5) . . ? C36 C35 C34 119.9(5) . . ? C36 C35 C24 119.9(5) . . ? C34 C35 C24 120.1(5) . . ? C31 C36 C27 119.7(5) . . ? C31 C36 C35 120.5(5) . . ? C27 C36 C35 119.8(5) . . ? C38 C37 Pt1 176.5(5) . . ? C37 C38 C39 177.8(6) . . ? C40 C39 C52 118.5(5) . . ? C40 C39 C38 121.3(5) . . ? C52 C39 C38 120.2(5) . . ? C41 C40 C39 122.3(5) . . ? C40 C41 C42 121.5(5) . . ? C41 C42 C43 123.5(5) . . ? C41 C42 C53 118.1(5) . . ? C43 C42 C53 118.4(5) . . ? C44 C43 C42 121.8(6) . . ? C43 C44 C45 121.7(6) . . ? C46 C45 C54 118.8(6) . . ? C46 C45 C44 122.9(6) . . ? C54 C45 C44 118.3(5) . . ? C47 C46 C45 120.7(6) . . ? C46 C47 C48 121.7(6) . . ? C47 C48 C49 119.4(6) . . ? C48 C49 C54 119.0(6) . . ? C48 C49 C50 121.7(6) . . ? C54 C49 C50 119.4(5) . . ? C51 C50 C49 121.1(5) . . ? C50 C51 C52 121.3(5) . . ? C53 C52 C39 119.5(5) . . ? C53 C52 C51 118.5(5) . . ? C39 C52 C51 122.0(5) . . ? C52 C53 C54 120.4(5) . . ? C52 C53 C42 120.1(5) . . ? C54 C53 C42 119.6(5) . . ? C45 C54 C49 120.4(5) . . ? C45 C54 C53 120.3(5) . . ? C49 C54 C53 119.4(5) . . ? Cl2 C100 Cl1 112.3(4) . . ? Cl4 C101 Cl3 112.2(4) . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 1.586 _refine_diff_density_min -1.503 _refine_diff_density_rms 0.138