#Supplementary Material (ESI) for Journal of Materials Chemistry #This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _publ_contact_author_name 'Zhao, Jianzhang' _publ_contact_author_email zhaojzh@dlut.edu.cn _publ_section_title ; Tuning the Emission Properties of Cyclometalated Platinum(II) Complexes by Intramolecular Electron-Sink/Arylethynylated Ligands and Its Application For Enhanced Luminescent Oxygen Sensing ; _publ_contact_author_address ; State Key Laboratory of Fine Chemicals, School of Chemical Engineering,Dalian UniVersity of Technology, 158 Zhongshan Road, Dalian 116012, P.R. China ; loop_ _publ_author_name 'Wanhua Wu' 'Wenting Wu' 'Shaomin Ji' 'Huimin Guo' 'Peng Song' ; Ke-Li Han ; 'Lina Chi' 'Jingyin Shao' 'Jianzhang Zhao' # Name of the person sending the e-mail 'Wanhua Wu' # Email address of the person sending the e-mail 'wuwanhua.510@163.com' # Name of the University 'Dalian UniVersity of Technology' data_1 _database_code_depnum_ccdc_archive 'CCDC 762731' #TrackingRef '- Pt-5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H42 N2 O8 Pt2' _chemical_formula_weight 1261.10 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' _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 8.360(2) _cell_length_b 15.485(4) _cell_length_c 17.982(5) _cell_angle_alpha 80.497(6) _cell_angle_beta 89.859(5) _cell_angle_gamma 82.756(6) _cell_volume 2277.1(11) _cell_formula_units_Z 2 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.839 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1224 _exptl_absorpt_coefficient_mu 6.198 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.2757 _exptl_absorpt_correction_T_max 0.3703 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(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 10607 _diffrn_reflns_av_R_equivalents 0.0597 _diffrn_reflns_av_sigmaI/netI 0.1545 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7792 _reflns_number_gt 4221 _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^)+(0.0246P)^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 7792 _refine_ls_number_parameters 613 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1397 _refine_ls_R_factor_gt 0.0638 _refine_ls_wR_factor_ref 0.1065 _refine_ls_wR_factor_gt 0.0916 _refine_ls_goodness_of_fit_ref 0.923 _refine_ls_restrained_S_all 0.923 _refine_ls_shift/su_max 0.000 _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 0.60117(4) 0.50069(2) 0.09332(2) 0.04045(11) Uani 1 1 d . . . Pt2 Pt 0.89943(4) 0.50083(2) 0.59412(2) 0.03839(11) Uani 1 1 d . . . O1 O 0.4741(7) 0.6021(3) 0.1394(3) 0.0443(17) Uani 1 1 d . . . O2 O 0.5286(6) 0.4097(3) 0.1717(3) 0.0435(17) Uani 1 1 d . . . O3 O 0.8946(10) 0.1155(5) 0.0009(4) 0.097(3) Uani 1 1 d . . . O4 O 0.6318(8) 0.1209(4) 0.1197(4) 0.079(3) Uani 1 1 d . . . O5 O 0.9671(7) 0.5983(3) 0.6415(3) 0.0412(17) Uani 1 1 d . . . O6 O 1.0272(6) 0.4029(3) 0.6726(3) 0.0415(17) Uani 1 1 d . . . O7 O 0.6645(10) 0.8637(4) 0.4884(4) 0.095(3) Uani 1 1 d . . . O8 O 0.4259(9) 0.9064(5) 0.3571(5) 0.102(3) Uani 1 1 d . . . C1 C 0.3034(11) 0.6710(6) 0.2241(5) 0.061(3) Uani 1 1 d . . . H1A H 0.3334 0.7215 0.1911 0.092 Uiso 1 1 calc R . . H1B H 0.3339 0.6736 0.2750 0.092 Uiso 1 1 calc R . . H1C H 0.1889 0.6708 0.2207 0.092 Uiso 1 1 calc R . . C2 C 0.3898(12) 0.5865(6) 0.2007(5) 0.058(3) Uani 1 1 d . . . C3 C 0.3682(11) 0.5046(6) 0.2380(6) 0.054(3) Uani 1 1 d . . . H3A H 0.2965 0.5042 0.2777 0.065 Uiso 1 1 calc R . . C4 C 0.4345(10) 0.4248(6) 0.2263(5) 0.043(3) Uani 1 1 d . . . C5 C 0.4014(10) 0.3402(6) 0.2783(5) 0.058(3) Uani 1 1 d . . . H5A H 0.4591 0.2899 0.2609 0.086 Uiso 1 1 calc R . . H5B H 0.2879 0.3359 0.2778 0.086 Uiso 1 1 calc R . . H5C H 0.4366 0.3419 0.3287 0.086 Uiso 1 1 calc R . . C6 C 0.7232(9) 0.4122(5) 0.0440(5) 0.039(2) Uani 1 1 d . . . C7 C 0.7443(10) 0.3233(6) 0.0614(5) 0.051(3) Uani 1 1 d . . . H7A H 0.6956 0.2986 0.1050 0.061 Uiso 1 1 calc R . . C8 C 0.8327(10) 0.2644(5) 0.0204(5) 0.045(3) Uani 1 1 d . . . C9 C 0.9131(12) 0.3015(6) -0.0416(5) 0.062(3) Uani 1 1 d . . . H9A H 0.9746 0.2651 -0.0701 0.075 Uiso 1 1 calc R . . C10 C 0.9035(11) 0.3904(6) -0.0615(5) 0.056(3) Uani 1 1 d . . . H10A H 0.9593 0.4136 -0.1033 0.067 Uiso 1 1 calc R . . C11 C 0.8100(10) 0.4498(5) -0.0200(5) 0.041(3) Uani 1 1 d . . . C12 C 0.7871(9) 0.5428(5) -0.0389(4) 0.036(2) Uani 1 1 d . . . C13 C 0.8513(10) 0.5953(6) -0.0976(5) 0.054(3) Uani 1 1 d . . . H13A H 0.9222 0.5693 -0.1299 0.064 Uiso 1 1 calc R . . C14 C 0.8127(12) 0.6855(6) -0.1095(5) 0.063(3) Uani 1 1 d . . . H14A H 0.8553 0.7205 -0.1499 0.076 Uiso 1 1 calc R . . C15 C 0.7094(11) 0.7233(6) -0.0602(5) 0.059(3) Uani 1 1 d . . . H15A H 0.6814 0.7842 -0.0670 0.071 Uiso 1 1 calc R . . C16 C 0.6476(10) 0.6687(6) 0.0000(5) 0.051(3) Uani 1 1 d . . . H16A H 0.5779 0.6937 0.0332 0.062 Uiso 1 1 calc R . . C17 C 0.8428(11) 0.1688(6) 0.0427(5) 0.055(3) Uani 1 1 d . . . C18 C 0.7714(13) 0.1326(6) 0.1188(6) 0.068(4) Uani 1 1 d . . . C19 C 0.8832(12) 0.1135(5) 0.1854(6) 0.061(3) Uani 1 1 d . . . C20 C 1.0453(12) 0.1052(6) 0.1709(6) 0.070(4) Uani 1 1 d . . . H20A H 1.0789 0.1141 0.1212 0.084 Uiso 1 1 calc R . . C21 C 1.1611(14) 0.0837(7) 0.2292(7) 0.095(5) Uani 1 1 d . . . H21A H 1.2702 0.0751 0.2184 0.114 Uiso 1 1 calc R . . C22 C 1.1129(16) 0.0755(7) 0.3005(8) 0.106(5) Uani 1 1 d . . . H22A H 1.1905 0.0652 0.3390 0.127 Uiso 1 1 calc R . . C23 C 0.9480(16) 0.0819(6) 0.3197(7) 0.082(4) Uani 1 1 d . . . C24 C 0.8981(19) 0.0728(7) 0.3979(7) 0.115(6) Uani 1 1 d . . . H24A H 0.9756 0.0629 0.4365 0.137 Uiso 1 1 calc R . . C25 C 0.7425(19) 0.0784(7) 0.4146(8) 0.113(6) Uani 1 1 d . . . H25A H 0.7107 0.0691 0.4646 0.136 Uiso 1 1 calc R . . C26 C 0.6233(16) 0.0991(7) 0.3541(8) 0.109(5) Uani 1 1 d . . . H26A H 0.5140 0.1044 0.3650 0.131 Uiso 1 1 calc R . . C27 C 0.6714(15) 0.1106(6) 0.2818(7) 0.082(4) Uani 1 1 d . . . H27A H 0.5916 0.1241 0.2442 0.098 Uiso 1 1 calc R . . C28 C 0.8320(14) 0.1037(6) 0.2590(7) 0.070(4) Uani 1 1 d . . . C31 C 1.0972(11) 0.6715(6) 0.7239(5) 0.066(3) Uani 1 1 d . . . H31A H 1.0412 0.7214 0.6912 0.098 Uiso 1 1 calc R . . H31B H 1.2111 0.6747 0.7218 0.098 Uiso 1 1 calc R . . H31C H 1.0619 0.6720 0.7747 0.098 Uiso 1 1 calc R . . C32 C 1.0611(11) 0.5861(6) 0.6983(6) 0.051(3) Uani 1 1 d . . . C33 C 1.1330(10) 0.5049(6) 0.7389(5) 0.042(2) Uani 1 1 d . . . H33A H 1.2024 0.5074 0.7786 0.051 Uiso 1 1 calc R . . C34 C 1.1104(9) 0.4226(6) 0.7254(5) 0.045(3) Uani 1 1 d . . . C35 C 1.1932(10) 0.3388(5) 0.7777(5) 0.047(3) Uani 1 1 d . . . H35A H 1.1648 0.2870 0.7606 0.071 Uiso 1 1 calc R . . H35B H 1.1577 0.3393 0.8284 0.071 Uiso 1 1 calc R . . H35C H 1.3081 0.3383 0.7761 0.071 Uiso 1 1 calc R . . C36 C 0.7670(9) 0.5815(5) 0.5181(5) 0.034(2) Uani 1 1 d . . . C37 C 0.7465(10) 0.6763(6) 0.5066(5) 0.048(3) Uani 1 1 d . . . H37A H 0.7955 0.7047 0.5404 0.057 Uiso 1 1 calc R . . C38 C 0.6559(10) 0.7266(6) 0.4467(5) 0.044(3) Uani 1 1 d . . . C39 C 0.5781(11) 0.6868(6) 0.3963(5) 0.052(3) Uani 1 1 d . . . H39A H 0.5146 0.7209 0.3571 0.063 Uiso 1 1 calc R . . C40 C 0.5961(11) 0.5950(6) 0.4049(5) 0.051(3) Uani 1 1 d . . . H40A H 0.5439 0.5680 0.3711 0.061 Uiso 1 1 calc R . . C41 C 0.6917(9) 0.5425(5) 0.4636(4) 0.035(2) Uani 1 1 d . . . C42 C 0.7175(10) 0.4459(5) 0.4802(5) 0.041(3) Uani 1 1 d . . . C43 C 0.6564(10) 0.3878(6) 0.4382(5) 0.047(3) Uani 1 1 d . . . H43A H 0.5899 0.4106 0.3964 0.057 Uiso 1 1 calc R . . C44 C 0.6929(12) 0.2997(6) 0.4578(6) 0.063(3) Uani 1 1 d . . . H44A H 0.6494 0.2611 0.4314 0.075 Uiso 1 1 calc R . . C45 C 0.7989(11) 0.2683(6) 0.5193(5) 0.060(3) Uani 1 1 d . . . H45A H 0.8297 0.2080 0.5338 0.072 Uiso 1 1 calc R . . C46 C 0.8560(10) 0.3268(6) 0.5576(5) 0.052(3) Uani 1 1 d . . . H46A H 0.9254 0.3046 0.5985 0.063 Uiso 1 1 calc R . . C47 C 0.6397(12) 0.8228(6) 0.4387(6) 0.060(3) Uani 1 1 d . . . C48 C 0.5663(14) 0.8767(6) 0.3613(6) 0.064(3) Uani 1 1 d . . . C49 C 0.6841(13) 0.8792(5) 0.2988(6) 0.057(3) Uani 1 1 d . . . C50 C 0.8472(12) 0.8695(6) 0.3168(6) 0.065(4) Uani 1 1 d . . . H50A H 0.8794 0.8596 0.3673 0.077 Uiso 1 1 calc R . . C51 C 0.9666(13) 0.8740(6) 0.2607(6) 0.070(4) Uani 1 1 d . . . H51A H 1.0743 0.8687 0.2757 0.084 Uiso 1 1 calc R . . C52 C 0.9302(14) 0.8857(6) 0.1872(7) 0.080(4) Uani 1 1 d . . . H52A H 1.0098 0.8889 0.1510 0.096 Uiso 1 1 calc R . . C53 C 0.7615(16) 0.8931(6) 0.1663(6) 0.077(4) Uani 1 1 d . . . C54 C 0.7166(16) 0.9008(7) 0.0912(7) 0.096(5) Uani 1 1 d . . . H54A H 0.7962 0.9018 0.0550 0.115 Uiso 1 1 calc R . . C55 C 0.5594(19) 0.9069(7) 0.0687(7) 0.111(6) Uani 1 1 d . . . H55A H 0.5340 0.9132 0.0176 0.134 Uiso 1 1 calc R . . C56 C 0.4327(16) 0.9036(7) 0.1225(7) 0.098(5) Uani 1 1 d . . . H56A H 0.3257 0.9061 0.1072 0.117 Uiso 1 1 calc R . . C57 C 0.4737(14) 0.8969(6) 0.1968(7) 0.080(4) Uani 1 1 d . . . H57A H 0.3925 0.8955 0.2322 0.097 Uiso 1 1 calc R . . C58 C 0.6389(14) 0.8920(6) 0.2223(6) 0.061(3) Uani 1 1 d . . . N1 N 0.6874(7) 0.5807(4) 0.0105(4) 0.035(2) Uani 1 1 d . . . N2 N 0.8194(8) 0.4133(4) 0.5405(4) 0.040(2) Uani 1 1 d . . . 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 0.02819(19) 0.0544(2) 0.0392(2) -0.00658(18) 0.00108(17) -0.00877(17) Pt2 0.02922(19) 0.0485(2) 0.0372(2) -0.00259(17) 0.00221(17) -0.00993(16) O1 0.051(4) 0.054(3) 0.035(4) -0.011(3) 0.013(3) -0.028(3) O2 0.023(3) 0.049(3) 0.055(4) -0.005(3) -0.001(3) 0.004(3) O3 0.103(6) 0.089(5) 0.106(6) -0.045(4) 0.053(5) -0.002(5) O4 0.061(5) 0.076(5) 0.097(6) -0.003(4) 0.001(4) -0.012(4) O5 0.048(4) 0.043(3) 0.029(3) 0.005(3) -0.001(3) -0.007(3) O6 0.026(3) 0.040(3) 0.059(4) -0.004(3) -0.009(3) -0.010(3) O7 0.154(8) 0.062(5) 0.067(5) -0.014(4) 0.001(5) 0.003(5) O8 0.073(6) 0.116(6) 0.097(7) 0.012(5) -0.001(5) 0.026(5) C1 0.037(6) 0.065(6) 0.084(8) -0.026(6) -0.001(5) 0.003(5) C2 0.055(6) 0.070(7) 0.043(6) -0.005(5) -0.014(5) 0.013(6) C3 0.054(6) 0.047(5) 0.060(7) -0.004(5) 0.006(5) -0.006(5) C4 0.040(5) 0.068(6) 0.021(5) 0.001(4) 0.004(4) -0.020(5) C5 0.041(5) 0.094(7) 0.040(6) -0.003(5) 0.023(5) -0.027(5) C6 0.040(5) 0.038(5) 0.036(5) 0.012(4) -0.019(4) -0.020(4) C7 0.052(6) 0.073(6) 0.028(5) -0.008(5) -0.011(5) -0.008(5) C8 0.041(5) 0.048(5) 0.043(6) 0.003(5) -0.011(5) 0.001(5) C9 0.061(7) 0.071(7) 0.052(7) -0.014(6) 0.000(6) 0.009(6) C10 0.047(6) 0.068(6) 0.057(7) -0.020(5) 0.001(5) -0.013(5) C11 0.039(5) 0.037(5) 0.044(6) -0.008(4) -0.013(4) 0.006(4) C12 0.030(5) 0.055(5) 0.019(5) 0.007(4) -0.003(4) -0.011(4) C13 0.019(4) 0.082(6) 0.065(7) -0.021(5) -0.004(5) -0.016(5) C14 0.084(8) 0.060(6) 0.049(7) -0.006(5) 0.015(6) -0.028(6) C15 0.051(6) 0.071(6) 0.055(7) -0.004(5) -0.016(5) -0.014(5) C16 0.028(5) 0.091(7) 0.037(6) -0.012(5) -0.004(4) -0.010(5) C17 0.044(6) 0.057(6) 0.054(7) 0.004(5) 0.006(5) 0.009(5) C18 0.079(7) 0.051(6) 0.073(8) 0.001(6) -0.005(7) -0.024(6) C19 0.057(6) 0.030(5) 0.095(9) 0.000(5) 0.009(6) -0.010(5) C20 0.050(6) 0.069(7) 0.083(8) 0.008(6) -0.005(6) -0.007(6) C21 0.054(7) 0.078(8) 0.132(12) 0.028(8) -0.017(8) 0.009(7) C22 0.121(11) 0.061(7) 0.130(11) -0.005(8) -0.052(10) -0.004(8) C23 0.115(10) 0.040(6) 0.082(9) 0.006(6) -0.020(8) 0.004(7) C24 0.212(16) 0.044(7) 0.076(10) 0.012(7) -0.019(10) 0.001(9) C25 0.187(16) 0.066(8) 0.087(10) -0.007(7) 0.033(11) -0.024(9) C26 0.085(9) 0.092(8) 0.162(13) -0.050(9) 0.033(9) -0.022(7) C27 0.096(9) 0.057(7) 0.093(10) -0.005(7) 0.026(8) -0.015(6) C28 0.071(8) 0.048(6) 0.087(9) -0.001(6) 0.003(7) -0.007(6) C31 0.058(7) 0.082(7) 0.063(7) -0.036(5) -0.008(6) 0.001(6) C32 0.041(5) 0.054(5) 0.069(7) -0.026(5) 0.015(5) -0.025(4) C33 0.044(5) 0.061(5) 0.026(5) -0.012(4) 0.002(4) -0.016(4) C34 0.008(4) 0.069(6) 0.060(6) -0.015(5) 0.002(4) -0.010(4) C35 0.048(6) 0.055(6) 0.040(6) -0.007(5) 0.008(5) -0.012(5) C36 0.013(4) 0.048(5) 0.036(5) 0.008(4) 0.016(4) -0.008(4) C37 0.039(5) 0.076(6) 0.028(5) -0.005(5) 0.005(4) -0.014(5) C38 0.044(5) 0.058(6) 0.029(5) -0.006(4) 0.010(4) -0.009(5) C39 0.043(6) 0.057(6) 0.054(7) 0.005(5) 0.009(5) -0.015(5) C40 0.042(6) 0.088(7) 0.019(5) 0.001(5) -0.008(4) -0.003(5) C41 0.021(4) 0.060(5) 0.025(5) -0.013(4) 0.021(4) -0.002(4) C42 0.039(5) 0.060(5) 0.026(5) 0.003(4) 0.011(4) -0.027(4) C43 0.043(5) 0.073(6) 0.030(5) -0.006(5) -0.002(5) -0.027(5) C44 0.074(7) 0.058(6) 0.065(7) -0.025(5) 0.001(6) -0.024(5) C45 0.059(7) 0.070(7) 0.049(6) -0.009(5) -0.011(5) 0.000(6) C46 0.038(5) 0.066(6) 0.054(6) -0.024(5) -0.012(5) 0.003(5) C47 0.059(7) 0.056(6) 0.056(7) 0.002(6) -0.004(6) 0.018(6) C48 0.078(8) 0.040(6) 0.077(8) -0.012(5) 0.007(7) -0.009(6) C49 0.085(8) 0.021(5) 0.054(7) 0.011(5) 0.021(6) 0.015(5) C50 0.054(7) 0.067(7) 0.062(8) 0.011(6) 0.010(6) 0.002(6) C51 0.058(7) 0.057(6) 0.090(9) -0.004(6) 0.013(7) -0.007(6) C52 0.078(9) 0.066(7) 0.088(9) -0.002(7) 0.014(8) 0.002(7) C53 0.166(12) 0.022(5) 0.039(7) 0.006(5) -0.004(7) -0.016(6) C54 0.116(11) 0.071(8) 0.098(10) -0.023(7) 0.027(9) 0.007(8) C55 0.192(15) 0.070(8) 0.063(9) 0.013(7) -0.016(10) -0.015(10) C56 0.122(11) 0.065(7) 0.106(10) -0.016(7) -0.039(9) -0.010(7) C57 0.083(9) 0.066(7) 0.085(9) 0.007(7) -0.004(7) -0.006(7) C58 0.094(8) 0.034(5) 0.050(7) 0.012(5) 0.001(7) -0.010(6) N1 0.021(4) 0.047(4) 0.034(4) -0.001(4) -0.012(3) 0.005(3) N2 0.037(4) 0.041(4) 0.043(5) -0.004(4) 0.009(4) -0.005(3) _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 C6 1.937(8) . ? Pt1 N1 1.970(7) . ? Pt1 O2 1.974(5) . ? Pt1 O1 2.071(5) . ? Pt2 C36 1.937(7) . ? Pt2 N2 1.968(7) . ? Pt2 O5 1.992(5) . ? Pt2 O6 2.080(5) . ? O1 C2 1.312(11) . ? O2 C4 1.289(10) . ? O3 C17 1.244(11) . ? O4 C18 1.203(12) . ? O5 C32 1.265(10) . ? O6 C34 1.277(9) . ? O7 C47 1.209(11) . ? O8 C48 1.203(12) . ? C1 C2 1.532(12) . ? C2 C3 1.367(13) . ? C3 C4 1.339(12) . ? C4 C5 1.534(12) . ? C6 C7 1.349(11) . ? C6 C11 1.439(11) . ? C7 C8 1.405(12) . ? C8 C9 1.381(13) . ? C8 C17 1.459(12) . ? C9 C10 1.357(12) . ? C10 C11 1.434(12) . ? C11 C12 1.413(11) . ? C12 N1 1.369(10) . ? C12 C13 1.374(12) . ? C13 C14 1.374(12) . ? C14 C15 1.384(13) . ? C15 C16 1.400(12) . ? C16 N1 1.342(10) . ? C17 C18 1.540(14) . ? C18 C19 1.489(14) . ? C19 C20 1.374(13) . ? C19 C28 1.379(15) . ? C20 C21 1.397(14) . ? C21 C22 1.333(17) . ? C22 C23 1.416(17) . ? C23 C28 1.431(15) . ? C23 C24 1.455(17) . ? C24 C25 1.33(2) . ? C25 C26 1.445(18) . ? C26 C27 1.351(17) . ? C27 C28 1.399(15) . ? C31 C32 1.534(12) . ? C32 C33 1.408(11) . ? C33 C34 1.372(12) . ? C34 C35 1.556(11) . ? C36 C41 1.420(11) . ? C36 C37 1.435(11) . ? C37 C38 1.386(11) . ? C38 C39 1.382(12) . ? C38 C47 1.463(12) . ? C39 C40 1.394(12) . ? C40 C41 1.404(11) . ? C41 C42 1.464(11) . ? C42 N2 1.368(10) . ? C42 C43 1.408(11) . ? C43 C44 1.347(12) . ? C44 C45 1.402(12) . ? C45 C46 1.356(12) . ? C46 N2 1.321(10) . ? C47 C48 1.582(13) . ? C48 C49 1.491(14) . ? C49 C50 1.386(14) . ? C49 C58 1.404(13) . ? C50 C51 1.416(14) . ? C51 C52 1.336(14) . ? C52 C53 1.446(16) . ? C53 C54 1.384(15) . ? C53 C58 1.435(15) . ? C54 C55 1.364(18) . ? C55 C56 1.433(18) . ? C56 C57 1.364(15) . ? C57 C58 1.445(15) . ? 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 C6 Pt1 N1 81.8(3) . . ? C6 Pt1 O2 91.8(3) . . ? N1 Pt1 O2 173.7(2) . . ? C6 Pt1 O1 175.8(3) . . ? N1 Pt1 O1 94.0(2) . . ? O2 Pt1 O1 92.3(2) . . ? C36 Pt2 N2 81.5(3) . . ? C36 Pt2 O5 92.9(3) . . ? N2 Pt2 O5 174.5(2) . . ? C36 Pt2 O6 173.4(3) . . ? N2 Pt2 O6 92.2(2) . . ? O5 Pt2 O6 93.4(2) . . ? C2 O1 Pt1 121.7(5) . . ? C4 O2 Pt1 125.4(5) . . ? C32 O5 Pt2 123.7(5) . . ? C34 O6 Pt2 120.9(5) . . ? O1 C2 C3 125.1(9) . . ? O1 C2 C1 112.9(8) . . ? C3 C2 C1 121.9(9) . . ? C4 C3 C2 129.9(10) . . ? O2 C4 C3 125.5(8) . . ? O2 C4 C5 113.0(8) . . ? C3 C4 C5 121.6(8) . . ? C7 C6 C11 116.2(8) . . ? C7 C6 Pt1 130.9(7) . . ? C11 C6 Pt1 112.9(5) . . ? C6 C7 C8 126.5(9) . . ? C9 C8 C7 116.5(8) . . ? C9 C8 C17 121.3(8) . . ? C7 C8 C17 122.1(9) . . ? C10 C9 C8 120.7(9) . . ? C9 C10 C11 122.1(9) . . ? C12 C11 C10 125.7(8) . . ? C12 C11 C6 116.3(7) . . ? C10 C11 C6 117.8(7) . . ? N1 C12 C13 119.7(8) . . ? N1 C12 C11 111.8(7) . . ? C13 C12 C11 128.5(8) . . ? C12 C13 C14 121.2(9) . . ? C13 C14 C15 118.7(9) . . ? C14 C15 C16 119.1(9) . . ? N1 C16 C15 121.1(8) . . ? O3 C17 C8 123.3(9) . . ? O3 C17 C18 118.2(9) . . ? C8 C17 C18 118.2(8) . . ? O4 C18 C19 125.3(10) . . ? O4 C18 C17 118.0(9) . . ? C19 C18 C17 116.7(9) . . ? C20 C19 C28 119.8(10) . . ? C20 C19 C18 116.7(10) . . ? C28 C19 C18 123.6(10) . . ? C19 C20 C21 121.5(11) . . ? C22 C21 C20 119.1(12) . . ? C21 C22 C23 122.4(12) . . ? C22 C23 C28 117.2(11) . . ? C22 C23 C24 121.5(12) . . ? C28 C23 C24 121.2(12) . . ? C25 C24 C23 120.4(13) . . ? C24 C25 C26 119.2(13) . . ? C27 C26 C25 119.7(13) . . ? C26 C27 C28 125.0(12) . . ? C19 C28 C27 125.8(11) . . ? C19 C28 C23 119.8(11) . . ? C27 C28 C23 114.3(11) . . ? O5 C32 C33 127.5(8) . . ? O5 C32 C31 114.1(7) . . ? C33 C32 C31 118.4(8) . . ? C34 C33 C32 126.2(8) . . ? O6 C34 C33 128.2(8) . . ? O6 C34 C35 111.7(7) . . ? C33 C34 C35 120.0(7) . . ? C41 C36 C37 116.1(7) . . ? C41 C36 Pt2 116.0(6) . . ? C37 C36 Pt2 127.7(6) . . ? C38 C37 C36 121.9(8) . . ? C39 C38 C37 120.8(8) . . ? C39 C38 C47 120.3(8) . . ? C37 C38 C47 118.9(8) . . ? C38 C39 C40 119.1(8) . . ? C39 C40 C41 121.2(8) . . ? C40 C41 C36 120.8(8) . . ? C40 C41 C42 126.8(8) . . ? C36 C41 C42 112.3(7) . . ? N2 C42 C43 120.0(7) . . ? N2 C42 C41 113.4(7) . . ? C43 C42 C41 126.4(7) . . ? C44 C43 C42 121.0(8) . . ? C43 C44 C45 117.6(9) . . ? C46 C45 C44 119.3(9) . . ? N2 C46 C45 124.2(8) . . ? O7 C47 C38 125.2(9) . . ? O7 C47 C48 117.9(8) . . ? C38 C47 C48 116.6(8) . . ? O8 C48 C49 127.2(10) . . ? O8 C48 C47 119.5(10) . . ? C49 C48 C47 113.1(9) . . ? C50 C49 C58 117.8(10) . . ? C50 C49 C48 118.6(9) . . ? C58 C49 C48 123.5(10) . . ? C49 C50 C51 122.2(10) . . ? C52 C51 C50 122.4(11) . . ? C51 C52 C53 117.1(11) . . ? C54 C53 C58 119.1(12) . . ? C54 C53 C52 119.8(12) . . ? C58 C53 C52 121.1(10) . . ? C55 C54 C53 122.1(13) . . ? C54 C55 C56 121.1(12) . . ? C57 C56 C55 117.9(12) . . ? C56 C57 C58 122.3(12) . . ? C49 C58 C53 119.4(10) . . ? C49 C58 C57 122.9(11) . . ? C53 C58 C57 117.5(10) . . ? C16 N1 C12 120.1(7) . . ? C16 N1 Pt1 122.7(6) . . ? C12 N1 Pt1 117.1(5) . . ? C46 N2 C42 117.8(7) . . ? C46 N2 Pt2 125.7(6) . . ? C42 N2 Pt2 116.5(5) . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 1.493 _refine_diff_density_min -1.231 _refine_diff_density_rms 0.188 # Attachment '- Pt-1.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 762732' #TrackingRef '- Pt-1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H28 N2 O4 Pt' _chemical_formula_weight 723.67 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C2/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 27.941(16) _cell_length_b 5.004(3) _cell_length_c 41.56(2) _cell_angle_alpha 90.00 _cell_angle_beta 102.511(6) _cell_angle_gamma 90.00 _cell_volume 5673(6) _cell_formula_units_Z 8 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.695 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2848 _exptl_absorpt_coefficient_mu 4.989 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.2741 _exptl_absorpt_correction_T_max 0.3356 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(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 12443 _diffrn_reflns_av_R_equivalents 0.0646 _diffrn_reflns_av_sigmaI/netI 0.0868 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -49 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 24.99 _reflns_number_total 4936 _reflns_number_gt 3187 _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^)+(0.0629P)^2^+160.5329P] 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 4936 _refine_ls_number_parameters 379 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1267 _refine_ls_R_factor_gt 0.0798 _refine_ls_wR_factor_ref 0.1827 _refine_ls_wR_factor_gt 0.1683 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.000 _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 0.33286(2) -0.62063(15) 0.681611(14) 0.0547(2) Uani 1 1 d . . . N1 N 0.2728(4) -0.842(3) 0.6671(3) 0.059(3) Uani 1 1 d . . . N2 N 0.5809(5) -0.882(3) 0.9767(3) 0.069(4) Uani 1 1 d . . . O1 O 0.6123(5) -0.545(2) 0.9500(3) 0.077(4) Uani 1 1 d . . . O2 O 0.5533(4) -1.214(2) 1.0024(3) 0.068(3) Uani 1 1 d . . . O3 O 0.3238(4) -0.409(3) 0.6373(2) 0.066(3) Uani 1 1 d . . . O4 O 0.3954(3) -0.427(2) 0.7007(2) 0.057(3) Uani 1 1 d . . . C1 C 0.2415(6) -0.810(3) 0.6379(4) 0.064(5) Uani 1 1 d . . . H1A H 0.2474 -0.6774 0.6236 0.077 Uiso 1 1 calc R . . C2 C 0.2011(6) -0.971(4) 0.6289(5) 0.082(6) Uani 1 1 d . . . H2A H 0.1798 -0.9466 0.6086 0.098 Uiso 1 1 calc R . . C3 C 0.1916(6) -1.169(5) 0.6499(6) 0.092(7) Uani 1 1 d . . . H3A H 0.1648 -1.2822 0.6437 0.110 Uiso 1 1 calc R . . C4 C 0.2230(6) -1.195(3) 0.6806(5) 0.069(5) Uani 1 1 d . . . H4A H 0.2167 -1.3215 0.6955 0.083 Uiso 1 1 calc R . . C5 C 0.2641(5) -1.029(3) 0.6888(4) 0.049(4) Uani 1 1 d . . . C6 C 0.3019(6) -1.027(3) 0.7202(4) 0.055(4) Uani 1 1 d . . . C7 C 0.2998(6) -1.204(4) 0.7455(4) 0.065(5) Uani 1 1 d . . . H7A H 0.2760 -1.3367 0.7432 0.078 Uiso 1 1 calc R . . C8 C 0.3355(7) -1.174(4) 0.7748(4) 0.074(5) Uani 1 1 d . . . H8A H 0.3355 -1.2868 0.7926 0.088 Uiso 1 1 calc R . . C9 C 0.3709(6) -0.975(4) 0.7771(4) 0.060(4) Uani 1 1 d . . . C10 C 0.3714(5) -0.810(2) 0.7515(4) 0.048(4) Uani 1 1 d . . . H10A H 0.3959 -0.6815 0.7540 0.058 Uiso 1 1 calc R . . C11 C 0.3355(5) -0.823(3) 0.7200(4) 0.063(5) Uani 1 1 d . . . C12 C 0.4052(6) -0.949(3) 0.8074(4) 0.050(4) Uani 1 1 d . . . C13 C 0.4344(6) -0.927(3) 0.8329(4) 0.053(4) Uani 1 1 d . . . C14 C 0.4725(6) -0.856(4) 0.8632(4) 0.065(5) Uani 1 1 d . . . C15 C 0.5073(7) -0.672(4) 0.8638(4) 0.066(5) Uani 1 1 d . . . H15A H 0.5076 -0.5722 0.8450 0.079 Uiso 1 1 calc R . . C16 C 0.5425(6) -0.626(4) 0.8919(4) 0.069(4) Uani 1 1 d . . . H16A H 0.5658 -0.4942 0.8919 0.083 Uiso 1 1 calc R . . C17 C 0.5437(5) -0.771(3) 0.9196(4) 0.052(4) Uani 1 1 d . . . C18 C 0.5086(6) -0.973(3) 0.9192(4) 0.055(4) Uani 1 1 d . . . C19 C 0.5131(6) -1.124(4) 0.9475(4) 0.074(5) Uani 1 1 d . . . C20 C 0.4752(5) -1.312(3) 0.9488(4) 0.056(4) Uani 1 1 d . . . H20A H 0.4750 -1.4003 0.9684 0.067 Uiso 1 1 calc R . . C21 C 0.4386(6) -1.364(4) 0.9211(4) 0.073(5) Uani 1 1 d . . . H21A H 0.4157 -1.4970 0.9218 0.087 Uiso 1 1 calc R . . C22 C 0.4361(5) -1.221(3) 0.8930(4) 0.056(4) Uani 1 1 d . . . H22A H 0.4112 -1.2554 0.8747 0.068 Uiso 1 1 calc R . . C23 C 0.4710(5) -1.023(3) 0.8916(4) 0.051(4) Uani 1 1 d . . . C24 C 0.5818(6) -0.720(4) 0.9493(4) 0.062(4) Uani 1 1 d . . . C25 C 0.5476(6) -1.083(3) 0.9779(4) 0.059(4) Uani 1 1 d . . . C26 C 0.6207(7) -0.835(5) 1.0063(4) 0.087(6) Uani 1 1 d . . . H26A H 0.6274 -0.6450 1.0083 0.105 Uiso 1 1 calc R . . H26B H 0.6095 -0.8920 1.0257 0.105 Uiso 1 1 calc R . . C27 C 0.6665(7) -0.978(5) 1.0051(5) 0.097(7) Uani 1 1 d . C . H27A H 0.6796 -0.9146 0.9866 0.116 Uiso 1 1 calc R . . H27B H 0.6604 -1.1681 1.0025 0.116 Uiso 1 1 calc R . . C30 C 0.3389(7) -0.084(5) 0.5999(4) 0.085(6) Uani 1 1 d . . . H30A H 0.3090 -0.1534 0.5868 0.128 Uiso 1 1 calc R . . H30B H 0.3651 -0.1102 0.5886 0.128 Uiso 1 1 calc R . . H30C H 0.3351 0.1035 0.6037 0.128 Uiso 1 1 calc R . . C31 C 0.3506(6) -0.227(3) 0.6324(3) 0.049(4) Uani 1 1 d . . . C32 C 0.3942(5) -0.145(4) 0.6540(4) 0.056(4) Uani 1 1 d . . . H32A H 0.4121 -0.0116 0.6463 0.067 Uiso 1 1 calc R . . C33 C 0.4134(5) -0.242(4) 0.6854(4) 0.056(4) Uani 1 1 d . . . C34 C 0.4591(6) -0.123(4) 0.7056(4) 0.079(5) Uani 1 1 d . . . H34A H 0.4674 -0.2117 0.7265 0.118 Uiso 1 1 calc R . . H34B H 0.4539 0.0639 0.7089 0.118 Uiso 1 1 calc R . . H34C H 0.4853 -0.1438 0.6942 0.118 Uiso 1 1 calc R . . C28 C 0.7038(10) -0.920(7) 1.0383(8) 0.159(14) Uani 1 1 d D . . H28A H 0.7056 -0.7374 1.0454 0.191 Uiso 1 1 d R C . H28B H 0.7350 -0.9739 1.0344 0.191 Uiso 0.30 1 d PR A 2 H28C H 0.6965 -1.0291 1.0557 0.191 Uiso 0.70 1 d PR B 1 C29 C 0.7529(14) -1.051(7) 1.0409(13) 0.20(2) Uani 0.70 1 d PD C 1 H29A H 0.7743 -1.0011 1.0614 0.299 Uiso 0.70 1 calc PR C 1 H29B H 0.7669 -0.9938 1.0229 0.299 Uiso 0.70 1 calc PR C 1 H29C H 0.7490 -1.2417 1.0401 0.299 Uiso 0.70 1 calc PR C 1 C29' C 0.693(3) -1.131(15) 1.0628(15) 0.14(4) Uani 0.30 1 d PD C 2 H29D H 0.7145 -1.1062 1.0839 0.213 Uiso 0.30 1 calc PR C 2 H29E H 0.6974 -1.3071 1.0547 0.213 Uiso 0.30 1 calc PR C 2 H29F H 0.6594 -1.1124 1.0651 0.213 Uiso 0.30 1 calc PR C 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 Pt1 0.0451(3) 0.0615(4) 0.0553(4) -0.0004(4) 0.0061(2) 0.0009(4) N1 0.045(7) 0.064(10) 0.070(8) -0.002(8) 0.015(6) 0.008(7) N2 0.078(9) 0.074(10) 0.052(8) 0.002(8) 0.006(7) -0.015(9) O1 0.089(9) 0.053(8) 0.085(8) 0.000(6) 0.009(7) -0.027(7) O2 0.081(8) 0.052(7) 0.065(7) 0.012(6) 0.005(6) -0.007(6) O3 0.070(7) 0.072(9) 0.055(6) 0.012(6) 0.009(5) 0.024(7) O4 0.053(6) 0.057(8) 0.060(6) 0.003(6) 0.010(5) -0.013(6) C1 0.058(10) 0.052(12) 0.077(11) 0.010(9) 0.005(9) 0.001(8) C2 0.053(11) 0.071(14) 0.107(15) -0.002(12) -0.016(10) -0.001(10) C3 0.051(10) 0.085(17) 0.133(19) -0.047(15) 0.005(12) -0.005(11) C4 0.051(9) 0.057(12) 0.104(14) -0.018(10) 0.026(10) 0.001(8) C5 0.040(8) 0.033(8) 0.077(11) -0.005(8) 0.017(7) 0.002(6) C6 0.064(10) 0.057(10) 0.043(9) -0.018(8) 0.009(7) 0.017(8) C7 0.066(10) 0.071(13) 0.063(11) -0.005(9) 0.025(9) 0.008(9) C8 0.103(14) 0.058(13) 0.069(12) 0.011(9) 0.041(11) 0.002(11) C9 0.062(10) 0.074(12) 0.047(9) 0.009(9) 0.020(8) 0.011(9) C10 0.061(9) 0.020(8) 0.065(10) -0.007(6) 0.017(8) -0.008(6) C11 0.046(8) 0.038(10) 0.112(14) -0.042(9) 0.031(9) -0.012(7) C12 0.067(10) 0.022(9) 0.063(10) 0.001(7) 0.017(8) 0.011(7) C13 0.071(10) 0.022(8) 0.068(10) 0.009(7) 0.023(9) 0.003(7) C14 0.077(11) 0.058(11) 0.058(9) 0.001(9) 0.010(8) 0.035(11) C15 0.084(12) 0.061(12) 0.058(10) 0.007(9) 0.030(9) -0.003(10) C16 0.075(11) 0.062(11) 0.073(11) -0.006(11) 0.024(9) -0.016(11) C17 0.052(9) 0.036(8) 0.065(10) -0.002(8) 0.005(8) 0.011(7) C18 0.056(9) 0.040(9) 0.061(10) -0.009(8) -0.002(8) 0.006(7) C19 0.071(11) 0.086(13) 0.074(12) -0.001(12) 0.035(9) -0.020(12) C20 0.059(9) 0.034(9) 0.072(10) -0.001(7) 0.004(8) -0.006(7) C21 0.068(10) 0.070(12) 0.086(12) -0.019(12) 0.031(9) -0.031(11) C22 0.043(8) 0.061(11) 0.066(10) -0.007(9) 0.014(7) 0.002(8) C23 0.053(9) 0.035(8) 0.067(10) 0.007(7) 0.016(8) 0.011(7) C24 0.066(11) 0.052(10) 0.071(11) 0.000(9) 0.020(9) -0.009(9) C25 0.085(11) 0.039(10) 0.051(9) 0.004(8) 0.012(8) -0.003(9) C26 0.093(14) 0.101(17) 0.060(11) -0.005(11) 0.000(10) -0.032(13) C27 0.085(14) 0.089(16) 0.099(15) -0.005(12) -0.016(12) -0.002(12) C30 0.081(12) 0.108(17) 0.067(11) 0.031(12) 0.019(9) 0.013(13) C31 0.058(10) 0.045(10) 0.041(8) -0.003(7) 0.007(7) 0.021(8) C32 0.052(8) 0.068(11) 0.056(9) 0.002(9) 0.027(7) -0.008(9) C33 0.042(8) 0.072(11) 0.061(10) -0.011(9) 0.022(7) -0.001(8) C34 0.077(11) 0.082(13) 0.078(11) -0.009(12) 0.017(9) -0.036(12) C28 0.12(2) 0.16(3) 0.16(3) -0.04(3) -0.04(2) 0.05(2) C29 0.34(8) 0.05(3) 0.23(5) -0.02(3) 0.10(6) -0.03(3) C29' 0.17(9) 0.12(7) 0.10(6) -0.02(6) -0.06(6) 0.03(7) _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 C11 1.877(19) . ? Pt1 N1 1.991(13) . ? Pt1 O4 2.006(10) . ? Pt1 O3 2.092(11) . ? N1 C1 1.341(19) . ? N1 C5 1.360(19) . ? N2 C25 1.38(2) . ? N2 C24 1.40(2) . ? N2 C26 1.49(2) . ? O1 C24 1.219(19) . ? O2 C25 1.193(17) . ? O3 C31 1.221(19) . ? O4 C33 1.286(19) . ? C1 C2 1.37(2) . ? C2 C3 1.38(3) . ? C3 C4 1.39(3) . ? C4 C5 1.40(2) . ? C5 C6 1.49(2) . ? C6 C11 1.39(2) . ? C6 C7 1.39(2) . ? C7 C8 1.40(2) . ? C8 C9 1.39(2) . ? C9 C10 1.35(2) . ? C9 C12 1.42(2) . ? C10 C11 1.47(2) . ? C12 C13 1.19(2) . ? C13 C14 1.51(2) . ? C14 C15 1.34(2) . ? C14 C23 1.45(2) . ? C15 C16 1.37(2) . ? C16 C17 1.35(2) . ? C17 C18 1.41(2) . ? C17 C24 1.47(2) . ? C18 C19 1.38(2) . ? C18 C23 1.40(2) . ? C19 C20 1.42(2) . ? C19 C25 1.43(2) . ? C20 C21 1.39(2) . ? C21 C22 1.36(2) . ? C22 C23 1.40(2) . ? C26 C27 1.48(3) . ? C27 C28 1.57(3) . ? C30 C31 1.50(2) . ? C31 C32 1.41(2) . ? C32 C33 1.39(2) . ? C33 C34 1.49(2) . ? C28 C29 1.504(19) . ? C28 C29' 1.54(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 C11 Pt1 N1 80.4(6) . . ? C11 Pt1 O4 93.1(5) . . ? N1 Pt1 O4 173.3(5) . . ? C11 Pt1 O3 175.0(6) . . ? N1 Pt1 O3 94.7(5) . . ? O4 Pt1 O3 91.9(5) . . ? C1 N1 C5 120.4(14) . . ? C1 N1 Pt1 123.3(12) . . ? C5 N1 Pt1 116.2(10) . . ? C25 N2 C24 125.8(14) . . ? C25 N2 C26 118.3(14) . . ? C24 N2 C26 115.9(15) . . ? C31 O3 Pt1 124.3(10) . . ? C33 O4 Pt1 123.5(9) . . ? N1 C1 C2 120.9(17) . . ? C1 C2 C3 120.4(18) . . ? C2 C3 C4 118.5(18) . . ? C3 C4 C5 119.5(18) . . ? N1 C5 C4 120.2(15) . . ? N1 C5 C6 112.4(13) . . ? C4 C5 C6 127.5(16) . . ? C11 C6 C7 128.0(16) . . ? C11 C6 C5 110.6(15) . . ? C7 C6 C5 121.3(16) . . ? C6 C7 C8 116.7(17) . . ? C9 C8 C7 119.7(16) . . ? C10 C9 C8 121.0(16) . . ? C10 C9 C12 121.6(16) . . ? C8 C9 C12 117.4(15) . . ? C9 C10 C11 123.6(14) . . ? C6 C11 C10 111.0(15) . . ? C6 C11 Pt1 120.0(13) . . ? C10 C11 Pt1 128.9(11) . . ? C13 C12 C9 179.6(17) . . ? C12 C13 C14 171.2(16) . . ? C15 C14 C23 121.9(15) . . ? C15 C14 C13 123.8(16) . . ? C23 C14 C13 114.0(16) . . ? C14 C15 C16 120.9(16) . . ? C17 C16 C15 121.1(17) . . ? C16 C17 C18 119.1(15) . . ? C16 C17 C24 120.1(16) . . ? C18 C17 C24 120.8(15) . . ? C19 C18 C23 121.0(16) . . ? C19 C18 C17 116.7(15) . . ? C23 C18 C17 122.2(15) . . ? C18 C19 C20 117.5(16) . . ? C18 C19 C25 126.4(17) . . ? C20 C19 C25 115.2(16) . . ? C21 C20 C19 120.8(16) . . ? C22 C21 C20 120.4(16) . . ? C21 C22 C23 120.1(15) . . ? C18 C23 C22 119.7(15) . . ? C18 C23 C14 114.7(15) . . ? C22 C23 C14 125.7(16) . . ? O1 C24 N2 122.2(16) . . ? O1 C24 C17 121.5(16) . . ? N2 C24 C17 116.3(15) . . ? O2 C25 N2 117.8(15) . . ? O2 C25 C19 128.0(17) . . ? N2 C25 C19 113.8(15) . . ? C27 C26 N2 113.2(16) . . ? C26 C27 C28 107(2) . . ? O3 C31 C32 125.9(15) . . ? O3 C31 C30 119.0(15) . . ? C32 C31 C30 115.0(16) . . ? C33 C32 C31 127.0(15) . . ? O4 C33 C32 127.2(14) . . ? O4 C33 C34 112.9(14) . . ? C32 C33 C34 119.9(16) . . ? C29 C28 C29' 88(4) . . ? C29 C28 C27 114(3) . . ? C29' C28 C27 105(4) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.397 _refine_diff_density_min -3.783 _refine_diff_density_rms 0.171