# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_[HL1Pt(dibipy)] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H31 N3 O3 Pt S,(C H Cl3)2' _chemical_formula_sum 'C38 H33 Cl6 N3 O3 Pt S' _chemical_formula_weight 1019.52 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' S S 0.1246 0.1234 '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 Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.521(4) _cell_length_b 14.330(3) _cell_length_c 17.844(4) _cell_angle_alpha 90.00 _cell_angle_beta 115.215(5) _cell_angle_gamma 90.00 _cell_volume 3821.8(14) _cell_formula_units_Z 4 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 9296 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 25.4 _exptl_crystal_description Prism _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.772 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2008 _exptl_absorpt_coefficient_mu 4.188 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.725 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type CCD _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23501 _diffrn_reflns_av_R_equivalents 0.0535 _diffrn_reflns_av_sigmaI/netI 0.0594 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 25.36 _reflns_number_total 6874 _reflns_number_gt 5920 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2004)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2004)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0644P)^2^+34.4529P] 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 6874 _refine_ls_number_parameters 472 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0696 _refine_ls_R_factor_gt 0.0606 _refine_ls_wR_factor_ref 0.1583 _refine_ls_wR_factor_gt 0.1515 _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_restrained_S_all 1.116 _refine_ls_shift/su_max 0.008 _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 0.94580(2) 0.98651(2) 0.593257(19) 0.02465(14) Uani 1 1 d . . . C1 C 1.0258(6) 0.9462(6) 0.7084(5) 0.0292(19) Uani 1 1 d . . . C2 C 1.0584(6) 0.8539(6) 0.7088(5) 0.0279(19) Uani 1 1 d . . . C3 C 1.1298(6) 0.8185(6) 0.7788(5) 0.032(2) Uani 1 1 d . . . H3A H 1.1544 0.7592 0.7767 0.038 Uiso 1 1 calc R . . C4 C 1.1649(6) 0.8709(7) 0.8518(6) 0.035(2) Uani 1 1 d . . . H4A H 1.2146 0.8483 0.8992 0.042 Uiso 1 1 calc R . . C5 C 1.1259(6) 0.9572(7) 0.8539(6) 0.036(2) Uani 1 1 d . . . H5A H 1.1467 0.9914 0.9043 0.043 Uiso 1 1 calc R . . C6 C 1.0574(7) 0.9928(6) 0.7833(6) 0.032(2) Uani 1 1 d . . . H6A H 1.0314 1.0510 0.7864 0.038 Uiso 1 1 calc R . . C7 C 1.0033(6) 0.7979(6) 0.6364(5) 0.0264(18) Uani 1 1 d . . . N8 N 0.9283(5) 0.8438(5) 0.5816(4) 0.0284(16) Uani 1 1 d . . . C9 C 0.8594(6) 0.7911(6) 0.5247(5) 0.030(2) Uani 1 1 d . . . C10 C 0.8737(7) 0.6967(6) 0.5146(6) 0.034(2) Uani 1 1 d . . . H10A H 0.8271 0.6609 0.4742 0.040 Uiso 1 1 calc R . . C11 C 0.9541(7) 0.6551(6) 0.5622(6) 0.033(2) Uani 1 1 d . . . H11A H 0.9651 0.5923 0.5521 0.040 Uiso 1 1 calc R . . C12 C 1.0188(6) 0.7056(6) 0.6250(5) 0.0284(19) Uani 1 1 d . . . H12A H 1.0737 0.6770 0.6603 0.034 Uiso 1 1 calc R . . C13 C 0.7710(6) 0.8335(6) 0.4789(6) 0.035(2) Uani 1 1 d . . . C14 C 0.7155(7) 0.8020(7) 0.3976(6) 0.044(2) Uani 1 1 d . . . H14A H 0.7356 0.7539 0.3731 0.052 Uiso 1 1 calc R . . C15 C 0.6330(8) 0.8411(8) 0.3549(7) 0.052(3) Uani 1 1 d . . . H15A H 0.5958 0.8183 0.3011 0.063 Uiso 1 1 calc R . . C16 C 0.6027(8) 0.9116(8) 0.3870(7) 0.052(3) Uani 1 1 d . . . H16A H 0.5463 0.9395 0.3547 0.063 Uiso 1 1 calc R . . C17 C 0.6551(7) 0.9434(8) 0.4685(7) 0.047(3) Uani 1 1 d . . . H17A H 0.6336 0.9913 0.4922 0.056 Uiso 1 1 calc R . . C18 C 0.7384(6) 0.9033(7) 0.5131(6) 0.037(2) Uani 1 1 d . . . H18A H 0.7740 0.9238 0.5680 0.045 Uiso 1 1 calc R . . N19 N 0.9757(5) 1.1245(5) 0.6063(4) 0.0285(16) Uani 1 1 d . . . C20 C 0.9216(6) 1.1814(6) 0.5441(5) 0.0275(19) Uani 1 1 d . . . C21 C 0.9367(6) 1.2774(6) 0.5473(5) 0.030(2) Uani 1 1 d . . . H21A H 0.8970 1.3166 0.5045 0.036 Uiso 1 1 calc R . . C22 C 1.0093(6) 1.3153(6) 0.6129(6) 0.031(2) Uani 1 1 d . . . H22A H 1.0208 1.3805 0.6151 0.038 Uiso 1 1 calc R . . C23 C 1.0652(6) 1.2569(6) 0.6754(6) 0.031(2) Uani 1 1 d . . . C24 C 1.0463(6) 1.1636(6) 0.6693(6) 0.0287(19) Uani 1 1 d . . . H24A H 1.0852 1.1239 0.7121 0.034 Uiso 1 1 calc R . . C25 C 1.1471(6) 1.2953(7) 0.7484(6) 0.037(2) Uani 1 1 d . . . H25A H 1.1796 1.2439 0.7852 0.055 Uiso 1 1 calc R . . H25B H 1.1279 1.3401 0.7792 0.055 Uiso 1 1 calc R . . H25C H 1.1864 1.3267 0.7279 0.055 Uiso 1 1 calc R . . C26 C 0.8582(6) 1.1332(6) 0.4697(5) 0.0280(19) Uani 1 1 d . . . N27 N 0.8700(5) 1.0385(5) 0.4708(4) 0.0280(16) Uani 1 1 d . . . C28 C 0.8286(6) 0.9911(6) 0.4004(5) 0.0258(19) Uani 1 1 d . . . H28A H 0.8415 0.9265 0.4003 0.031 Uiso 1 1 calc R . . C29 C 0.7677(6) 1.0311(6) 0.3269(6) 0.0295(19) Uani 1 1 d . . . C30 C 0.7486(6) 1.1254(6) 0.3289(5) 0.0299(19) Uani 1 1 d . . . H30A H 0.7036 1.1543 0.2816 0.036 Uiso 1 1 calc R . . C31 C 0.7958(6) 1.1773(6) 0.4002(5) 0.031(2) Uani 1 1 d . . . H31A H 0.7853 1.2424 0.4011 0.037 Uiso 1 1 calc R . . C32 C 0.7257(7) 0.9756(7) 0.2481(6) 0.040(2) Uani 1 1 d . . . H32A H 0.7401 1.0046 0.2055 0.060 Uiso 1 1 calc R . . H32B H 0.6607 0.9743 0.2291 0.060 Uiso 1 1 calc R . . H32C H 0.7491 0.9117 0.2582 0.060 Uiso 1 1 calc R . . S1 S 0.79030(16) 1.02026(15) 0.86402(14) 0.0301(5) Uani 1 1 d . . . O1 O 0.7733(5) 1.0818(4) 0.9212(4) 0.0380(15) Uani 1 1 d . . . O2 O 0.8847(5) 1.0058(5) 0.8859(5) 0.0431(18) Uani 1 1 d . . . O3 O 0.7389(4) 0.9333(4) 0.8485(4) 0.0350(15) Uani 1 1 d . . . C33 C 0.7467(6) 1.0802(6) 0.7669(5) 0.0288(19) Uani 1 1 d . . . C34 C 0.7851(6) 1.0662(6) 0.7123(6) 0.035(2) Uani 1 1 d . . . H34A H 0.8358 1.0269 0.7266 0.041 Uiso 1 1 calc R . . C35 C 0.7478(7) 1.1108(7) 0.6362(6) 0.040(2) Uani 1 1 d . . . H35A H 0.7743 1.1025 0.5988 0.048 Uiso 1 1 calc R . . C36 C 0.6729(8) 1.1672(7) 0.6131(6) 0.043(3) Uani 1 1 d . . . C37 C 0.6353(7) 1.1791(7) 0.6690(6) 0.043(3) Uani 1 1 d . . . H37A H 0.5839 1.2175 0.6541 0.051 Uiso 1 1 calc R . . C38 C 0.6709(6) 1.1361(6) 0.7456(6) 0.032(2) Uani 1 1 d . . . H38A H 0.6444 1.1445 0.7831 0.038 Uiso 1 1 calc R . . C40 C 0.6314(9) 1.2138(9) 0.5283(7) 0.068(4) Uani 1 1 d . . . H40A H 0.6297 1.2815 0.5351 0.101 Uiso 1 1 calc R . . H40B H 0.5704 1.1903 0.4970 0.101 Uiso 1 1 calc R . . H40C H 0.6674 1.1994 0.4981 0.101 Uiso 1 1 calc R . . C41 C 0.5817(8) 0.6508(9) 0.1847(7) 0.060(3) Uani 1 1 d . . . H41A H 0.6301 0.6348 0.2403 0.072 Uiso 1 1 calc R . . Cl1 Cl 0.6091(2) 0.7553(2) 0.1480(2) 0.0724(9) Uani 1 1 d . . . Cl2 Cl 0.4786(3) 0.6640(3) 0.1918(2) 0.0852(12) Uani 1 1 d . . . Cl3 Cl 0.5721(2) 0.5615(2) 0.1136(2) 0.0699(9) Uani 1 1 d . . . C42 C 0.6026(11) 0.5341(11) 0.4307(10) 0.080(4) Uani 1 1 d U . . H42A H 0.6564 0.5407 0.4190 0.096 Uiso 1 1 calc R . . Cl4 Cl 0.5367(4) 0.4445(5) 0.3737(5) 0.153(3) Uani 1 1 d . . . Cl5 Cl 0.5491(9) 0.6314(6) 0.4134(6) 0.250(6) Uani 1 1 d . . . Cl6 Cl 0.6336(7) 0.4984(8) 0.5294(4) 0.282(8) 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 0.0241(2) 0.0211(2) 0.0254(2) 0.00178(12) 0.00728(16) 0.00161(12) C1 0.027(5) 0.031(5) 0.027(4) 0.003(4) 0.010(4) -0.005(4) C2 0.028(5) 0.025(5) 0.031(4) 0.000(4) 0.014(4) 0.001(4) C3 0.028(5) 0.030(5) 0.032(5) 0.007(4) 0.007(4) 0.005(4) C4 0.023(5) 0.037(5) 0.038(5) 0.012(4) 0.008(4) 0.007(4) C5 0.033(5) 0.039(5) 0.033(5) -0.001(4) 0.011(4) -0.003(4) C6 0.033(5) 0.028(5) 0.030(5) 0.000(4) 0.010(4) 0.000(4) C7 0.027(5) 0.023(4) 0.029(4) 0.003(3) 0.011(4) 0.000(4) N8 0.035(4) 0.025(4) 0.027(4) 0.001(3) 0.015(3) 0.004(3) C9 0.033(5) 0.036(5) 0.025(4) -0.003(4) 0.015(4) -0.009(4) C10 0.041(6) 0.026(5) 0.033(5) -0.005(4) 0.014(4) -0.006(4) C11 0.044(6) 0.021(5) 0.041(5) -0.003(4) 0.024(5) 0.000(4) C12 0.036(5) 0.024(4) 0.029(4) 0.007(3) 0.017(4) 0.008(4) C13 0.034(5) 0.028(5) 0.041(5) -0.004(4) 0.014(5) -0.010(4) C14 0.044(6) 0.043(6) 0.036(5) -0.009(4) 0.009(5) -0.008(5) C15 0.051(7) 0.042(6) 0.044(6) -0.006(5) 0.000(5) -0.002(5) C16 0.040(6) 0.047(7) 0.044(6) 0.000(5) -0.007(5) 0.002(5) C17 0.033(6) 0.042(6) 0.050(6) -0.005(5) 0.004(5) 0.003(5) C18 0.027(5) 0.032(5) 0.041(5) -0.004(4) 0.003(4) 0.002(4) N19 0.031(4) 0.027(4) 0.030(4) 0.000(3) 0.015(3) 0.005(3) C20 0.032(5) 0.024(4) 0.025(4) 0.009(3) 0.011(4) 0.001(4) C21 0.030(5) 0.034(5) 0.028(4) 0.004(4) 0.014(4) 0.005(4) C22 0.032(5) 0.025(5) 0.041(5) -0.001(4) 0.019(4) -0.001(4) C23 0.031(5) 0.032(5) 0.036(5) -0.008(4) 0.019(4) -0.002(4) C24 0.023(5) 0.025(5) 0.037(5) 0.005(4) 0.011(4) 0.002(4) C25 0.029(5) 0.035(5) 0.039(5) -0.004(4) 0.008(4) -0.002(4) C26 0.032(5) 0.020(4) 0.034(5) -0.001(3) 0.016(4) -0.002(4) N27 0.023(4) 0.031(4) 0.027(4) 0.005(3) 0.008(3) 0.003(3) C28 0.028(5) 0.022(4) 0.028(5) 0.003(3) 0.012(4) 0.002(3) C29 0.026(5) 0.031(5) 0.031(5) 0.001(4) 0.012(4) -0.003(4) C30 0.022(5) 0.032(5) 0.031(5) 0.006(4) 0.008(4) 0.003(4) C31 0.031(5) 0.027(5) 0.036(5) 0.006(4) 0.014(4) 0.002(4) C32 0.038(6) 0.046(6) 0.029(5) -0.001(4) 0.007(5) -0.005(5) S1 0.0267(12) 0.0239(11) 0.0328(12) 0.0015(8) 0.0059(10) -0.0009(9) O1 0.039(4) 0.034(4) 0.031(3) -0.005(3) 0.006(3) -0.008(3) O2 0.023(4) 0.038(4) 0.057(5) 0.010(3) 0.006(3) 0.002(3) O3 0.036(4) 0.024(3) 0.040(4) -0.002(3) 0.010(3) -0.006(3) C33 0.027(5) 0.024(4) 0.032(5) -0.002(3) 0.009(4) -0.009(4) C34 0.030(5) 0.030(5) 0.040(5) -0.005(4) 0.012(4) -0.006(4) C35 0.047(6) 0.040(6) 0.027(5) -0.007(4) 0.010(5) -0.019(5) C36 0.051(7) 0.032(5) 0.028(5) -0.001(4) -0.001(5) -0.017(5) C37 0.037(6) 0.028(5) 0.045(6) -0.003(4) 0.000(5) -0.001(4) C38 0.022(5) 0.027(5) 0.037(5) 0.004(4) 0.005(4) 0.002(4) C40 0.068(9) 0.058(8) 0.043(6) 0.013(6) -0.009(6) -0.023(7) C41 0.036(6) 0.063(8) 0.054(7) -0.002(6) -0.006(5) -0.008(6) Cl1 0.0549(19) 0.058(2) 0.086(2) -0.0010(17) 0.0126(18) -0.0085(16) Cl2 0.076(2) 0.118(3) 0.069(2) -0.031(2) 0.038(2) -0.018(2) Cl3 0.063(2) 0.0534(19) 0.097(3) 0.0064(17) 0.0371(19) 0.0149(15) C42 0.080(4) 0.080(4) 0.080(4) -0.0003(10) 0.035(2) -0.0004(10) Cl4 0.084(3) 0.184(6) 0.207(6) -0.115(6) 0.077(4) -0.048(4) Cl5 0.454(18) 0.126(6) 0.259(10) 0.100(6) 0.238(12) 0.096(8) Cl6 0.305(11) 0.461(17) 0.079(4) 0.080(6) 0.080(5) 0.300(12) _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 C1 1.997(9) . ? Pt1 N19 2.027(7) . ? Pt1 N8 2.063(7) . ? Pt1 N27 2.137(7) . ? C1 C6 1.383(13) . ? C1 C2 1.426(12) . ? C2 C3 1.398(12) . ? C2 C7 1.463(12) . ? C3 C4 1.397(13) . ? C3 H3A 0.9500 . ? C4 C5 1.403(13) . ? C4 H4A 0.9500 . ? C5 C6 1.384(13) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C12 1.378(12) . ? C7 N8 1.375(11) . ? N8 C9 1.384(12) . ? C9 C10 1.397(13) . ? C9 C13 1.467(14) . ? C10 C11 1.372(13) . ? C10 H10A 0.9500 . ? C11 C12 1.379(13) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C18 1.393(13) . ? C13 C14 1.420(13) . ? C14 C15 1.365(15) . ? C14 H14A 0.9500 . ? C15 C16 1.359(16) . ? C15 H15A 0.9500 . ? C16 C17 1.414(15) . ? C16 H16A 0.9500 . ? C17 C18 1.389(14) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? N19 C24 1.350(11) . ? N19 C20 1.361(11) . ? C20 C21 1.394(12) . ? C20 C26 1.467(12) . ? C21 C22 1.382(13) . ? C21 H21A 0.9500 . ? C22 C23 1.386(13) . ? C22 H22A 0.9500 . ? C23 C24 1.367(12) . ? C23 C25 1.526(13) . ? C24 H24A 0.9500 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 N27 1.369(11) . ? C26 C31 1.383(12) . ? N27 C28 1.332(11) . ? C28 C29 1.392(12) . ? C28 H28A 0.9500 . ? C29 C30 1.391(13) . ? C29 C32 1.504(13) . ? C30 C31 1.391(13) . ? C30 H30A 0.9500 . ? C31 H31A 0.9500 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? S1 O2 1.452(7) . ? S1 O1 1.463(7) . ? S1 O3 1.466(6) . ? S1 C33 1.788(9) . ? C33 C34 1.385(13) . ? C33 C38 1.396(12) . ? C34 C35 1.385(13) . ? C34 H34A 0.9500 . ? C35 C36 1.386(15) . ? C35 H35A 0.9500 . ? C36 C37 1.392(15) . ? C36 C40 1.524(14) . ? C37 C38 1.381(13) . ? C37 H37A 0.9500 . ? C38 H38A 0.9500 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 Cl3 1.759(13) . ? C41 Cl1 1.769(13) . ? C41 Cl2 1.772(13) . ? C41 H41A 1.0000 . ? C42 Cl5 1.609(18) . ? C42 Cl4 1.710(17) . ? C42 Cl6 1.690(17) . ? C42 H42A 1.0000 . ? 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 C1 Pt1 N19 98.2(3) . . ? C1 Pt1 N8 79.6(3) . . ? N19 Pt1 N8 174.3(3) . . ? C1 Pt1 N27 174.6(3) . . ? N19 Pt1 N27 77.6(3) . . ? N8 Pt1 N27 104.3(3) . . ? C6 C1 C2 117.2(8) . . ? C6 C1 Pt1 131.8(7) . . ? C2 C1 Pt1 110.9(6) . . ? C3 C2 C1 121.0(8) . . ? C3 C2 C7 124.1(8) . . ? C1 C2 C7 114.4(8) . . ? C2 C3 C4 119.7(8) . . ? C2 C3 H3A 120.2 . . ? C4 C3 H3A 120.2 . . ? C5 C4 C3 119.1(8) . . ? C5 C4 H4A 120.5 . . ? C3 C4 H4A 120.5 . . ? C6 C5 C4 120.5(9) . . ? C6 C5 H5A 119.8 . . ? C4 C5 H5A 119.8 . . ? C1 C6 C5 121.8(9) . . ? C1 C6 H6A 119.1 . . ? C5 C6 H6A 119.1 . . ? C12 C7 N8 121.5(8) . . ? C12 C7 C2 124.9(8) . . ? N8 C7 C2 113.4(7) . . ? C7 N8 C9 118.1(8) . . ? C7 N8 Pt1 110.9(6) . . ? C9 N8 Pt1 130.6(6) . . ? N8 C9 C10 119.4(9) . . ? N8 C9 C13 119.7(8) . . ? C10 C9 C13 120.8(8) . . ? C11 C10 C9 120.9(9) . . ? C11 C10 H10A 119.6 . . ? C9 C10 H10A 119.6 . . ? C10 C11 C12 119.1(8) . . ? C10 C11 H11A 120.5 . . ? C12 C11 H11A 120.5 . . ? C7 C12 C11 119.7(8) . . ? C7 C12 H12A 120.2 . . ? C11 C12 H12A 120.2 . . ? C18 C13 C14 118.3(9) . . ? C18 C13 C9 122.2(9) . . ? C14 C13 C9 119.6(9) . . ? C15 C14 C13 119.8(10) . . ? C15 C14 H14A 120.1 . . ? C13 C14 H14A 120.1 . . ? C14 C15 C16 121.9(10) . . ? C14 C15 H15A 119.0 . . ? C16 C15 H15A 119.0 . . ? C15 C16 C17 120.0(10) . . ? C15 C16 H16A 120.0 . . ? C17 C16 H16A 120.0 . . ? C18 C17 C16 118.6(10) . . ? C18 C17 H17A 120.7 . . ? C16 C17 H17A 120.7 . . ? C13 C18 C17 121.3(9) . . ? C13 C18 H18A 119.3 . . ? C17 C18 H18A 119.3 . . ? C24 N19 C20 117.7(8) . . ? C24 N19 Pt1 125.7(6) . . ? C20 N19 Pt1 116.6(6) . . ? N19 C20 C21 120.9(8) . . ? N19 C20 C26 115.1(8) . . ? C21 C20 C26 123.2(8) . . ? C22 C21 C20 119.9(8) . . ? C22 C21 H21A 120.0 . . ? C20 C21 H21A 120.0 . . ? C21 C22 C23 119.0(8) . . ? C21 C22 H22A 120.5 . . ? C23 C22 H22A 120.5 . . ? C24 C23 C22 118.4(9) . . ? C24 C23 C25 120.7(9) . . ? C22 C23 C25 120.9(8) . . ? N19 C24 C23 124.1(8) . . ? N19 C24 H24A 118.0 . . ? C23 C24 H24A 117.9 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N27 C26 C31 120.9(8) . . ? N27 C26 C20 114.3(8) . . ? C31 C26 C20 124.6(8) . . ? C28 N27 C26 118.7(7) . . ? C28 N27 Pt1 128.9(6) . . ? C26 N27 Pt1 112.2(6) . . ? N27 C28 C29 123.5(8) . . ? N27 C28 H28A 118.2 . . ? C29 C28 H28A 118.2 . . ? C28 C29 C30 117.2(8) . . ? C28 C29 C32 121.5(8) . . ? C30 C29 C32 121.2(8) . . ? C31 C30 C29 119.8(8) . . ? C31 C30 H30A 120.1 . . ? C29 C30 H30A 120.1 . . ? C26 C31 C30 119.3(8) . . ? C26 C31 H31A 120.3 . . ? C30 C31 H31A 120.3 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O2 S1 O1 113.7(4) . . ? O2 S1 O3 113.5(4) . . ? O1 S1 O3 112.1(4) . . ? O2 S1 C33 105.8(4) . . ? O1 S1 C33 105.6(4) . . ? O3 S1 C33 105.3(4) . . ? C34 C33 C38 121.2(9) . . ? C34 C33 S1 119.8(7) . . ? C38 C33 S1 118.9(7) . . ? C35 C34 C33 118.5(9) . . ? C35 C34 H34A 120.8 . . ? C33 C34 H34A 120.8 . . ? C36 C35 C34 121.9(10) . . ? C36 C35 H35A 119.0 . . ? C34 C35 H35A 119.0 . . ? C35 C36 C37 118.2(9) . . ? C35 C36 C40 121.1(11) . . ? C37 C36 C40 120.6(11) . . ? C38 C37 C36 121.5(10) . . ? C38 C37 H37A 119.2 . . ? C36 C37 H37A 119.2 . . ? C37 C38 C33 118.6(9) . . ? C37 C38 H38A 120.7 . . ? C33 C38 H38A 120.7 . . ? C36 C40 H40A 109.5 . . ? C36 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C36 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? Cl3 C41 Cl1 108.0(7) . . ? Cl3 C41 Cl2 109.6(6) . . ? Cl1 C41 Cl2 110.0(7) . . ? Cl3 C41 H41A 109.8 . . ? Cl1 C41 H41A 109.8 . . ? Cl2 C41 H41A 109.8 . . ? Cl5 C42 Cl4 112.2(11) . . ? Cl5 C42 Cl6 111.1(10) . . ? Cl4 C42 Cl6 103.0(10) . . ? Cl5 C42 H42A 110.1 . . ? Cl4 C42 H42A 110.1 . . ? Cl6 C42 H42A 110.1 . . ? 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 N19 Pt1 C1 C6 28.2(9) . . . . ? N8 Pt1 C1 C6 -157.1(9) . . . . ? N19 Pt1 C1 C2 -147.5(6) . . . . ? N8 Pt1 C1 C2 27.2(6) . . . . ? C6 C1 C2 C3 -10.4(13) . . . . ? Pt1 C1 C2 C3 166.0(7) . . . . ? C6 C1 C2 C7 161.3(8) . . . . ? Pt1 C1 C2 C7 -22.3(9) . . . . ? C1 C2 C3 C4 5.6(13) . . . . ? C7 C2 C3 C4 -165.2(8) . . . . ? C2 C3 C4 C5 1.7(14) . . . . ? C3 C4 C5 C6 -4.2(14) . . . . ? C2 C1 C6 C5 8.0(14) . . . . ? Pt1 C1 C6 C5 -167.5(7) . . . . ? C4 C5 C6 C1 -0.9(15) . . . . ? C3 C2 C7 C12 -5.2(14) . . . . ? C1 C2 C7 C12 -176.6(8) . . . . ? C3 C2 C7 N8 169.7(8) . . . . ? C1 C2 C7 N8 -1.7(11) . . . . ? C12 C7 N8 C9 13.4(12) . . . . ? C2 C7 N8 C9 -161.7(7) . . . . ? C12 C7 N8 Pt1 -160.8(7) . . . . ? C2 C7 N8 Pt1 24.0(8) . . . . ? C1 Pt1 N8 C7 -28.7(6) . . . . ? N27 Pt1 N8 C7 147.5(5) . . . . ? C1 Pt1 N8 C9 158.0(8) . . . . ? N27 Pt1 N8 C9 -25.9(8) . . . . ? C7 N8 C9 C10 -11.2(11) . . . . ? Pt1 N8 C9 C10 161.8(6) . . . . ? C7 N8 C9 C13 165.6(8) . . . . ? Pt1 N8 C9 C13 -21.5(12) . . . . ? N8 C9 C10 C11 2.1(13) . . . . ? C13 C9 C10 C11 -174.6(8) . . . . ? C9 C10 C11 C12 5.1(14) . . . . ? N8 C7 C12 C11 -6.4(13) . . . . ? C2 C7 C12 C11 168.2(8) . . . . ? C10 C11 C12 C7 -3.0(13) . . . . ? N8 C9 C13 C18 -31.6(13) . . . . ? C10 C9 C13 C18 145.1(9) . . . . ? N8 C9 C13 C14 149.5(9) . . . . ? C10 C9 C13 C14 -33.7(13) . . . . ? C18 C13 C14 C15 0.9(15) . . . . ? C9 C13 C14 C15 179.8(10) . . . . ? C13 C14 C15 C16 1.7(18) . . . . ? C14 C15 C16 C17 -3.2(19) . . . . ? C15 C16 C17 C18 2.1(18) . . . . ? C14 C13 C18 C17 -1.9(15) . . . . ? C9 C13 C18 C17 179.2(9) . . . . ? C16 C17 C18 C13 0.5(16) . . . . ? C1 Pt1 N19 C24 14.7(7) . . . . ? N27 Pt1 N19 C24 -161.8(7) . . . . ? C1 Pt1 N19 C20 -168.2(6) . . . . ? N27 Pt1 N19 C20 15.3(6) . . . . ? C24 N19 C20 C21 -2.7(12) . . . . ? Pt1 N19 C20 C21 180.0(6) . . . . ? C24 N19 C20 C26 167.6(8) . . . . ? Pt1 N19 C20 C26 -9.7(10) . . . . ? N19 C20 C21 C22 2.5(13) . . . . ? C26 C20 C21 C22 -167.0(8) . . . . ? C20 C21 C22 C23 -1.2(13) . . . . ? C21 C22 C23 C24 0.3(13) . . . . ? C21 C22 C23 C25 179.1(8) . . . . ? C20 N19 C24 C23 1.8(13) . . . . ? Pt1 N19 C24 C23 178.8(7) . . . . ? C22 C23 C24 N19 -0.6(13) . . . . ? C25 C23 C24 N19 -179.4(8) . . . . ? N19 C20 C26 N27 -7.0(11) . . . . ? C21 C20 C26 N27 163.0(8) . . . . ? N19 C20 C26 C31 178.3(8) . . . . ? C21 C20 C26 C31 -11.6(14) . . . . ? C31 C26 N27 C28 8.4(13) . . . . ? C20 C26 N27 C28 -166.4(8) . . . . ? C31 C26 N27 Pt1 -166.0(7) . . . . ? C20 C26 N27 Pt1 19.1(9) . . . . ? N19 Pt1 N27 C28 167.7(8) . . . . ? N8 Pt1 N27 C28 -6.8(8) . . . . ? N19 Pt1 N27 C26 -18.6(6) . . . . ? N8 Pt1 N27 C26 166.9(6) . . . . ? C26 N27 C28 C29 -5.8(13) . . . . ? Pt1 N27 C28 C29 167.6(7) . . . . ? N27 C28 C29 C30 -1.2(13) . . . . ? N27 C28 C29 C32 177.3(9) . . . . ? C28 C29 C30 C31 5.6(13) . . . . ? C32 C29 C30 C31 -172.9(9) . . . . ? N27 C26 C31 C30 -4.0(13) . . . . ? C20 C26 C31 C30 170.2(8) . . . . ? C29 C30 C31 C26 -3.1(13) . . . . ? O2 S1 C33 C34 29.4(8) . . . . ? O1 S1 C33 C34 150.2(7) . . . . ? O3 S1 C33 C34 -91.0(8) . . . . ? O2 S1 C33 C38 -154.3(7) . . . . ? O1 S1 C33 C38 -33.6(8) . . . . ? O3 S1 C33 C38 85.2(8) . . . . ? C38 C33 C34 C35 1.5(13) . . . . ? S1 C33 C34 C35 177.6(7) . . . . ? C33 C34 C35 C36 -1.1(14) . . . . ? C34 C35 C36 C37 0.4(14) . . . . ? C34 C35 C36 C40 -178.4(9) . . . . ? C35 C36 C37 C38 0.0(14) . . . . ? C40 C36 C37 C38 178.8(9) . . . . ? C36 C37 C38 C33 0.3(14) . . . . ? C34 C33 C38 C37 -1.1(13) . . . . ? S1 C33 C38 C37 -177.2(7) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 2.479 _refine_diff_density_min -2.569 _refine_diff_density_rms 0.194 _database_code_depnum_ccdc_archive 'CCDC 956076' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_[L1Pt(3,5-lut)] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H20 N2 Pt' _chemical_formula_sum 'C24 H20 N2 Pt' _chemical_formula_weight 531.51 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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.402(2) _cell_length_b 18.424(5) _cell_length_c 13.588(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.431(10) _cell_angle_gamma 90.00 _cell_volume 1853.1(10) _cell_formula_units_Z 4 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 5497 _cell_measurement_theta_min 2.7 _cell_measurement_theta_max 28.8 _exptl_crystal_description Prism _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.905 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1024 _exptl_absorpt_coefficient_mu 7.583 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.579 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11348 _diffrn_reflns_av_R_equivalents 0.0525 _diffrn_reflns_av_sigmaI/netI 0.0473 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 25.33 _reflns_number_total 3343 _reflns_number_gt 2510 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2004)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2004)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0287P)^2^+0.6690P] 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 3343 _refine_ls_number_parameters 246 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0414 _refine_ls_R_factor_gt 0.0302 _refine_ls_wR_factor_ref 0.0756 _refine_ls_wR_factor_gt 0.0684 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _refine_ls_shift/su_max 0.066 _refine_ls_shift/su_mean 0.003 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 0.52410(3) 0.750715(7) 0.236630(13) 0.01447(9) Uani 1 1 d . . . C1 C 0.4266(6) 0.6456(2) 0.2284(3) 0.0189(10) Uani 1 1 d . . . C2 C 0.4173(6) 0.6212(2) 0.1290(3) 0.0197(10) Uani 1 1 d . . . C3 C 0.3616(6) 0.5507(2) 0.1049(3) 0.0248(11) Uani 1 1 d . . . H3A H 0.3615 0.5351 0.0383 0.030 Uiso 1 1 calc R . . C4 C 0.3066(6) 0.5039(2) 0.1785(4) 0.0271(11) Uani 1 1 d . . . H4A H 0.2690 0.4560 0.1625 0.032 Uiso 1 1 calc R . . C5 C 0.3064(6) 0.5270(2) 0.2751(3) 0.0250(11) Uani 1 1 d . . . H5A H 0.2637 0.4956 0.3253 0.030 Uiso 1 1 calc R . . C6 C 0.3686(6) 0.5959(2) 0.2991(3) 0.0224(10) Uani 1 1 d . . . H6A H 0.3718 0.6098 0.3664 0.027 Uiso 1 1 calc R . . C7 C 0.4662(6) 0.6744(2) 0.0533(3) 0.0200(10) Uani 1 1 d . . . N8 N 0.5177(6) 0.74006(18) 0.0919(3) 0.0143(9) Uani 1 1 d . . . C9 C 0.5619(6) 0.7979(2) 0.0346(3) 0.0217(11) Uani 1 1 d . . . C10 C 0.5523(7) 0.7908(3) -0.0669(4) 0.0280(12) Uani 1 1 d . . . H10A H 0.5789 0.8311 -0.1079 0.034 Uiso 1 1 calc R . . C11 C 0.5038(7) 0.7248(3) -0.1085(4) 0.0273(12) Uani 1 1 d . . . H11A H 0.4979 0.7197 -0.1780 0.033 Uiso 1 1 calc R . . C12 C 0.4638(6) 0.6661(2) -0.0484(3) 0.0243(11) Uani 1 1 d . . . H12A H 0.4348 0.6204 -0.0767 0.029 Uiso 1 1 calc R . . C13 C 0.6135(6) 0.8626(2) 0.0932(3) 0.0191(10) Uani 1 1 d . . . C14 C 0.6151(6) 0.8530(2) 0.1974(3) 0.0177(10) Uani 1 1 d . . . C15 C 0.6761(6) 0.9131(2) 0.2511(3) 0.0201(10) Uani 1 1 d . . . H15A H 0.6841 0.9093 0.3207 0.024 Uiso 1 1 calc R . . C16 C 0.7253(6) 0.9780(2) 0.2074(3) 0.0226(11) Uani 1 1 d . . . H16A H 0.7668 1.0172 0.2468 0.027 Uiso 1 1 calc R . . C17 C 0.7141(6) 0.9856(2) 0.1063(3) 0.0272(11) Uani 1 1 d . . . H17A H 0.7459 1.0304 0.0763 0.033 Uiso 1 1 calc R . . C18 C 0.6563(6) 0.9277(2) 0.0487(3) 0.0227(11) Uani 1 1 d . . . H18A H 0.6463 0.9329 -0.0207 0.027 Uiso 1 1 calc R . . N19 N 0.5246(6) 0.76225(19) 0.3852(3) 0.0149(9) Uani 1 1 d . . . C20 C 0.4601(6) 0.8231(2) 0.4283(3) 0.0194(10) Uani 1 1 d . . . H20A H 0.4171 0.8609 0.3867 0.023 Uiso 1 1 calc R . . C21 C 0.4528(6) 0.8339(2) 0.5288(3) 0.0210(10) Uani 1 1 d . . . C22 C 0.5088(7) 0.7764(3) 0.5890(4) 0.0231(11) Uani 1 1 d . . . H22A H 0.5022 0.7810 0.6585 0.028 Uiso 1 1 calc R . . C23 C 0.5733(6) 0.7129(2) 0.5483(3) 0.0209(11) Uani 1 1 d . . . C24 C 0.5813(6) 0.7085(2) 0.4465(3) 0.0197(10) Uani 1 1 d . . . H24A H 0.6290 0.6655 0.4182 0.024 Uiso 1 1 calc R . . C25 C 0.3873(7) 0.9046(2) 0.5713(3) 0.0321(12) Uani 1 1 d . . . H25A H 0.3458 0.9365 0.5180 0.048 Uiso 1 1 calc R . . H25B H 0.4864 0.9282 0.6074 0.048 Uiso 1 1 calc R . . H25C H 0.2872 0.8952 0.6163 0.048 Uiso 1 1 calc R . . C26 C 0.6274(6) 0.6496(2) 0.6108(3) 0.0255(11) Uani 1 1 d . . . H26A H 0.7018 0.6666 0.6662 0.038 Uiso 1 1 calc R . . H26B H 0.6969 0.6152 0.5713 0.038 Uiso 1 1 calc R . . H26C H 0.5190 0.6256 0.6359 0.038 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 0.01433(15) 0.01385(13) 0.01523(14) 0.00079(6) 0.00078(10) 0.00046(6) C1 0.012(2) 0.014(2) 0.031(3) 0.0040(19) 0.0015(19) 0.0048(19) C2 0.007(2) 0.022(2) 0.030(3) -0.003(2) 0.0007(19) 0.0050(18) C3 0.021(3) 0.022(2) 0.031(3) -0.006(2) -0.004(2) -0.002(2) C4 0.022(3) 0.019(2) 0.041(3) 0.000(2) 0.000(2) -0.002(2) C5 0.022(3) 0.019(2) 0.034(3) 0.006(2) 0.001(2) 0.000(2) C6 0.023(3) 0.017(2) 0.027(3) 0.000(2) 0.003(2) 0.004(2) C7 0.012(3) 0.022(2) 0.026(3) -0.004(2) 0.001(2) -0.0001(19) N8 0.009(2) 0.023(2) 0.010(2) -0.0032(15) 0.0000(18) -0.0018(15) C9 0.018(3) 0.024(2) 0.024(3) 0.008(2) 0.002(2) 0.000(2) C10 0.026(3) 0.025(3) 0.032(3) 0.005(2) 0.002(2) -0.003(2) C11 0.025(3) 0.039(3) 0.018(3) -0.003(2) -0.005(2) -0.002(3) C12 0.020(3) 0.025(2) 0.028(3) -0.006(2) 0.001(2) -0.004(2) C13 0.012(2) 0.021(2) 0.025(2) 0.0028(19) 0.0022(19) -0.0005(19) C14 0.010(2) 0.017(2) 0.026(2) 0.0005(19) 0.0006(19) 0.0020(18) C15 0.019(3) 0.022(2) 0.019(2) 0.0004(19) 0.0013(19) 0.005(2) C16 0.020(3) 0.020(2) 0.028(3) -0.003(2) 0.000(2) -0.003(2) C17 0.027(3) 0.019(2) 0.036(3) 0.008(2) 0.010(2) -0.001(2) C18 0.026(3) 0.022(2) 0.020(2) 0.0039(19) 0.002(2) 0.001(2) N19 0.014(2) 0.0230(19) 0.007(2) 0.0017(15) 0.0000(18) -0.0003(16) C20 0.017(3) 0.019(2) 0.023(3) -0.0007(19) 0.001(2) 0.0034(19) C21 0.016(3) 0.020(2) 0.027(3) -0.001(2) 0.001(2) 0.0007(19) C22 0.021(3) 0.030(3) 0.018(3) -0.007(2) 0.005(2) -0.007(2) C23 0.017(3) 0.021(2) 0.024(3) 0.005(2) -0.001(2) -0.001(2) C24 0.012(3) 0.018(2) 0.029(3) 0.001(2) -0.002(2) 0.0002(19) C25 0.029(3) 0.034(3) 0.033(3) -0.011(2) 0.000(2) 0.002(2) C26 0.025(3) 0.027(2) 0.025(3) 0.007(2) 0.002(2) -0.003(2) _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 N8 1.977(4) . ? Pt1 N19 2.030(4) . ? Pt1 C1 2.070(4) . ? Pt1 C14 2.073(4) . ? C1 C6 1.397(6) . ? C1 C2 1.425(6) . ? C2 C3 1.401(6) . ? C2 C7 1.468(6) . ? C3 C4 1.384(6) . ? C3 H3A 0.9500 . ? C4 C5 1.380(6) . ? C4 H4A 0.9500 . ? C5 C6 1.389(6) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 N8 1.372(5) . ? C7 C12 1.389(6) . ? N8 C9 1.361(6) . ? C9 C10 1.387(6) . ? C9 C13 1.481(6) . ? C10 C11 1.387(7) . ? C10 H10A 0.9500 . ? C11 C12 1.388(7) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C18 1.383(6) . ? C13 C14 1.427(6) . ? C14 C15 1.398(6) . ? C15 C16 1.384(6) . ? C15 H15A 0.9500 . ? C16 C17 1.382(6) . ? C16 H16A 0.9500 . ? C17 C18 1.389(6) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? N19 C20 1.354(5) . ? N19 C24 1.359(6) . ? C20 C21 1.381(6) . ? C20 H20A 0.9500 . ? C21 C22 1.401(6) . ? C21 C25 1.507(6) . ? C22 C23 1.380(7) . ? C22 H22A 0.9500 . ? C23 C24 1.387(6) . ? C23 C26 1.496(6) . ? C24 H24A 0.9500 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? 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 N8 Pt1 N19 178.70(15) . . ? N8 Pt1 C1 81.25(16) . . ? N19 Pt1 C1 98.60(16) . . ? N8 Pt1 C14 80.80(15) . . ? N19 Pt1 C14 99.33(15) . . ? C1 Pt1 C14 162.02(17) . . ? C6 C1 C2 115.7(4) . . ? C6 C1 Pt1 133.2(3) . . ? C2 C1 Pt1 111.1(3) . . ? C3 C2 C1 121.7(4) . . ? C3 C2 C7 121.9(4) . . ? C1 C2 C7 116.4(4) . . ? C4 C3 C2 119.8(4) . . ? C4 C3 H3A 120.1 . . ? C2 C3 H3A 120.1 . . ? C3 C4 C5 119.9(4) . . ? C3 C4 H4A 120.1 . . ? C5 C4 H4A 120.1 . . ? C4 C5 C6 120.1(4) . . ? C4 C5 H5A 119.9 . . ? C6 C5 H5A 119.9 . . ? C5 C6 C1 122.7(4) . . ? C5 C6 H6A 118.6 . . ? C1 C6 H6A 118.6 . . ? N8 C7 C12 118.6(4) . . ? N8 C7 C2 112.9(4) . . ? C12 C7 C2 128.5(4) . . ? C9 N8 C7 122.6(4) . . ? C9 N8 Pt1 119.1(3) . . ? C7 N8 Pt1 118.2(3) . . ? N8 C9 C10 118.9(4) . . ? N8 C9 C13 112.6(4) . . ? C10 C9 C13 128.5(4) . . ? C11 C10 C9 120.0(5) . . ? C11 C10 H10A 120.0 . . ? C9 C10 H10A 120.0 . . ? C10 C11 C12 119.9(5) . . ? C10 C11 H11A 120.1 . . ? C12 C11 H11A 120.1 . . ? C11 C12 C7 119.9(4) . . ? C11 C12 H12A 120.1 . . ? C7 C12 H12A 120.1 . . ? C18 C13 C14 122.8(4) . . ? C18 C13 C9 121.4(4) . . ? C14 C13 C9 115.8(4) . . ? C15 C14 C13 114.8(4) . . ? C15 C14 Pt1 133.7(3) . . ? C13 C14 Pt1 111.5(3) . . ? C16 C15 C14 123.0(4) . . ? C16 C15 H15A 118.5 . . ? C14 C15 H15A 118.5 . . ? C17 C16 C15 120.0(4) . . ? C17 C16 H16A 120.0 . . ? C15 C16 H16A 120.0 . . ? C16 C17 C18 119.9(4) . . ? C16 C17 H17A 120.1 . . ? C18 C17 H17A 120.1 . . ? C13 C18 C17 119.4(4) . . ? C13 C18 H18A 120.3 . . ? C17 C18 H18A 120.3 . . ? C20 N19 C24 116.5(4) . . ? C20 N19 Pt1 121.3(3) . . ? C24 N19 Pt1 122.1(3) . . ? N19 C20 C21 124.3(4) . . ? N19 C20 H20A 117.8 . . ? C21 C20 H20A 117.8 . . ? C20 C21 C22 117.1(4) . . ? C20 C21 C25 121.3(4) . . ? C22 C21 C25 121.7(4) . . ? C23 C22 C21 120.6(4) . . ? C23 C22 H22A 119.7 . . ? C21 C22 H22A 119.7 . . ? C22 C23 C24 117.8(4) . . ? C22 C23 C26 121.7(4) . . ? C24 C23 C26 120.5(4) . . ? N19 C24 C23 123.6(4) . . ? N19 C24 H24A 118.2 . . ? C23 C24 H24A 118.2 . . ? C21 C25 H25A 109.5 . . ? C21 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C21 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 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 N8 Pt1 C1 C6 -176.0(4) . . . . ? N19 Pt1 C1 C6 2.7(4) . . . . ? C14 Pt1 C1 C6 -172.9(4) . . . . ? N8 Pt1 C1 C2 3.3(3) . . . . ? N19 Pt1 C1 C2 -178.0(3) . . . . ? C14 Pt1 C1 C2 6.4(7) . . . . ? C6 C1 C2 C3 -2.9(6) . . . . ? Pt1 C1 C2 C3 177.6(3) . . . . ? C6 C1 C2 C7 176.0(4) . . . . ? Pt1 C1 C2 C7 -3.4(5) . . . . ? C1 C2 C3 C4 2.7(6) . . . . ? C7 C2 C3 C4 -176.1(4) . . . . ? C2 C3 C4 C5 0.2(7) . . . . ? C3 C4 C5 C6 -2.8(7) . . . . ? C4 C5 C6 C1 2.5(7) . . . . ? C2 C1 C6 C5 0.3(6) . . . . ? Pt1 C1 C6 C5 179.6(4) . . . . ? C3 C2 C7 N8 -179.7(4) . . . . ? C1 C2 C7 N8 1.3(6) . . . . ? C3 C2 C7 C12 1.1(7) . . . . ? C1 C2 C7 C12 -177.8(4) . . . . ? C12 C7 N8 C9 1.8(7) . . . . ? C2 C7 N8 C9 -177.4(4) . . . . ? C12 C7 N8 Pt1 -179.1(3) . . . . ? C2 C7 N8 Pt1 1.7(5) . . . . ? C1 Pt1 N8 C9 176.3(4) . . . . ? C14 Pt1 N8 C9 -2.7(4) . . . . ? C1 Pt1 N8 C7 -2.8(3) . . . . ? C14 Pt1 N8 C7 178.2(4) . . . . ? C7 N8 C9 C10 0.9(7) . . . . ? Pt1 N8 C9 C10 -178.2(4) . . . . ? C7 N8 C9 C13 -179.8(4) . . . . ? Pt1 N8 C9 C13 1.1(5) . . . . ? N8 C9 C10 C11 -2.0(7) . . . . ? C13 C9 C10 C11 178.8(5) . . . . ? C9 C10 C11 C12 0.4(8) . . . . ? C10 C11 C12 C7 2.3(7) . . . . ? N8 C7 C12 C11 -3.4(7) . . . . ? C2 C7 C12 C11 175.7(5) . . . . ? N8 C9 C13 C18 -177.5(4) . . . . ? C10 C9 C13 C18 1.7(8) . . . . ? N8 C9 C13 C14 2.2(6) . . . . ? C10 C9 C13 C14 -178.6(5) . . . . ? C18 C13 C14 C15 -4.5(6) . . . . ? C9 C13 C14 C15 175.8(4) . . . . ? C18 C13 C14 Pt1 175.5(3) . . . . ? C9 C13 C14 Pt1 -4.2(5) . . . . ? N8 Pt1 C14 C15 -176.4(5) . . . . ? N19 Pt1 C14 C15 5.0(5) . . . . ? C1 Pt1 C14 C15 -179.5(4) . . . . ? N8 Pt1 C14 C13 3.7(3) . . . . ? N19 Pt1 C14 C13 -175.0(3) . . . . ? C1 Pt1 C14 C13 0.5(7) . . . . ? C13 C14 C15 C16 2.2(6) . . . . ? Pt1 C14 C15 C16 -177.8(3) . . . . ? C14 C15 C16 C17 0.4(7) . . . . ? C15 C16 C17 C18 -1.1(7) . . . . ? C14 C13 C18 C17 4.0(7) . . . . ? C9 C13 C18 C17 -176.2(4) . . . . ? C16 C17 C18 C13 -1.1(7) . . . . ? C1 Pt1 N19 C20 -134.9(4) . . . . ? C14 Pt1 N19 C20 43.7(4) . . . . ? C1 Pt1 N19 C24 41.9(4) . . . . ? C14 Pt1 N19 C24 -139.5(4) . . . . ? C24 N19 C20 C21 1.5(7) . . . . ? Pt1 N19 C20 C21 178.6(4) . . . . ? N19 C20 C21 C22 -3.0(7) . . . . ? N19 C20 C21 C25 177.1(4) . . . . ? C20 C21 C22 C23 2.0(7) . . . . ? C25 C21 C22 C23 -178.1(4) . . . . ? C21 C22 C23 C24 0.2(7) . . . . ? C21 C22 C23 C26 -177.7(4) . . . . ? C20 N19 C24 C23 1.0(7) . . . . ? Pt1 N19 C24 C23 -176.0(3) . . . . ? C22 C23 C24 N19 -1.8(7) . . . . ? C26 C23 C24 N19 176.1(4) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.467 _refine_diff_density_min -2.092 _refine_diff_density_rms 0.160 _database_code_depnum_ccdc_archive 'CCDC 956077' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_[L2Pt(3,5-lut)] _chemical_formula_sum 'C47 H48 N2 O4 Pt' _chemical_formula_moiety 'C47 H48 N2 O4 Pt' _chemical_formula_weight 900.00 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 10.3265(10) _cell_length_b 13.6884(13) _cell_length_c 15.3966(12) _cell_angle_alpha 110.841(6) _cell_angle_beta 107.420(5) _cell_angle_gamma 95.035(5) _cell_volume 1894.1(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5892 _cell_measurement_theta_min 2.38 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.030 _exptl_crystal_density_diffrn 1.578 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 908.00 _exptl_absorpt_coefficient_mu 3.738 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.760 _exptl_absorpt_correction_T_max 0.894 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 29.257 _diffrn_reflns_number 18722 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_theta_max 25.37 _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6861 _reflns_number_gt 6687 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0234 _refine_ls_wR_factor_ref 0.0771 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6861 _refine_ls_number_parameters 487 _refine_ls_goodness_of_fit_ref 1.199 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0259P)^2^+6.2235P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.004 _refine_diff_density_max 1.050 _refine_diff_density_min -1.030 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt -1.7033 8.3905 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.313840(17) 1.137981(13) 0.725351(12) 0.01897(7) Uani 1.0 2 d . . . O19 O 0.3040(4) 1.4299(3) 0.5461(3) 0.0237(7) Uani 1.0 2 d . . . O24 O 0.2552(4) 1.1772(3) 0.2170(3) 0.0283(8) Uani 1.0 2 d . . . O38 O 0.1629(4) 0.6123(3) 0.3734(3) 0.0324(8) Uani 1.0 2 d . . . O43 O 0.2557(4) 0.7422(3) 0.7525(3) 0.0288(8) Uani 1.0 2 d . . . N8 N 0.3392(4) 1.2348(3) 0.8609(3) 0.0224(8) Uani 1.0 2 d . . . N46 N 0.2844(4) 1.0381(3) 0.5855(3) 0.0198(8) Uani 1.0 2 d . . . C1 C 0.3101(5) 1.0261(4) 0.7862(4) 0.0217(10) Uani 1.0 2 d . . . C2 C 0.3264(5) 1.0739(4) 0.8869(4) 0.0253(10) Uani 1.0 2 d . . . C3 C 0.3229(6) 1.0129(4) 0.9418(4) 0.0299(11) Uani 1.0 2 d . . . C4 C 0.2992(6) 0.9025(4) 0.8976(4) 0.0334(12) Uani 1.0 2 d . . . C5 C 0.2791(5) 0.8533(4) 0.7969(4) 0.0266(10) Uani 1.0 2 d . . . C6 C 0.2855(5) 0.9138(4) 0.7416(4) 0.0232(10) Uani 1.0 2 d . . . C7 C 0.3436(5) 1.1912(4) 0.9294(4) 0.0250(10) Uani 1.0 2 d . . . C9 C 0.3460(5) 1.3408(4) 0.8822(4) 0.0221(10) Uani 1.0 2 d . . . C10 C 0.3593(5) 1.4084(4) 0.9772(4) 0.0275(11) Uani 1.0 2 d . . . C11 C 0.3653(6) 1.3673(4) 1.0490(4) 0.0307(11) Uani 1.0 2 d . . . C12 C 0.3570(6) 1.2587(4) 1.0244(4) 0.0291(11) Uani 1.0 2 d . . . C13 C 0.3359(5) 1.3670(4) 0.7962(3) 0.0197(9) Uani 1.0 2 d . . . C14 C 0.3219(5) 1.2793(4) 0.7076(4) 0.0206(9) Uani 1.0 2 d . . . C15 C 0.3118(5) 1.3019(4) 0.6236(3) 0.0181(9) Uani 1.0 2 d . . . C16 C 0.3156(5) 1.4049(4) 0.6269(4) 0.0197(9) Uani 1.0 2 d . . . C17 C 0.3270(5) 1.4895(4) 0.7143(4) 0.0239(10) Uani 1.0 2 d . . . C18 C 0.3364(5) 1.4701(4) 0.7981(4) 0.0230(10) Uani 1.0 2 d . . . C20 C 0.3432(6) 1.3594(4) 0.4683(4) 0.0280(11) Uani 1.0 2 d . . . C21 C 0.3121(6) 1.3943(4) 0.3837(4) 0.0294(11) Uani 1.0 2 d . . . C22 C 0.3974(6) 1.3541(4) 0.3181(4) 0.0312(11) Uani 1.0 2 d . . . C23 C 0.3943(5) 1.2348(4) 0.2808(4) 0.0273(11) Uani 1.0 2 d . . . C25 C 0.2308(5) 1.0666(4) 0.1749(4) 0.0253(10) Uani 1.0 2 d . . . C26 C 0.3344(5) 1.0087(4) 0.1893(4) 0.0262(10) Uani 1.0 2 d . . . C27 C 0.2990(5) 0.8975(4) 0.1444(4) 0.0256(10) Uani 1.0 2 d . . . C28 C 0.1640(5) 0.8401(4) 0.0851(4) 0.0234(10) Uani 1.0 2 d . . . C29 C 0.0635(5) 0.9010(4) 0.0727(4) 0.0252(10) Uani 1.0 2 d . . . C30 C 0.0959(5) 1.0125(4) 0.1175(4) 0.0280(11) Uani 1.0 2 d . . . C31 C 0.1295(5) 0.7169(4) 0.0403(4) 0.0255(10) Uani 1.0 2 d . . . C32 C 0.1340(5) 0.6809(4) 0.1254(4) 0.0260(10) Uani 1.0 2 d . . . C33 C 0.2421(5) 0.6404(4) 0.1675(4) 0.0276(11) Uani 1.0 2 d . . . C34 C 0.2483(5) 0.6160(4) 0.2494(4) 0.0282(11) Uani 1.0 2 d . . . C35 C 0.1438(5) 0.6315(4) 0.2890(4) 0.0268(10) Uani 1.0 2 d . . . C36 C 0.0323(5) 0.6691(4) 0.2458(4) 0.0305(11) Uani 1.0 2 d . . . C37 C 0.0288(5) 0.6925(4) 0.1648(4) 0.0285(11) Uani 1.0 2 d . . . C39 C 0.0774(6) 0.6526(4) 0.4307(4) 0.0299(11) Uani 1.0 2 d . . . C40 C 0.1355(6) 0.6434(4) 0.5293(4) 0.0310(11) Uani 1.0 2 d . . . C41 C 0.0537(5) 0.6901(4) 0.5961(4) 0.0272(11) Uani 1.0 2 d . . . C42 C 0.1109(6) 0.6879(4) 0.6980(4) 0.0301(11) Uani 1.0 2 d . . . C44 C 0.2343(6) 0.6741(4) -0.0092(5) 0.0374(13) Uani 1.0 2 d . . . C45 C -0.0138(6) 0.6698(5) -0.0430(4) 0.0370(13) Uani 1.0 2 d . . . C47 C 0.1818(5) 1.0389(4) 0.5068(4) 0.0203(9) Uani 1.0 2 d . . . C48 C 0.1635(5) 0.9769(4) 0.4094(4) 0.0239(10) Uani 1.0 2 d . . . C49 C 0.2543(5) 0.9092(4) 0.3918(4) 0.0233(10) Uani 1.0 2 d . . . C50 C 0.3584(5) 0.9046(4) 0.4725(4) 0.0206(9) Uani 1.0 2 d . . . C51 C 0.3692(5) 0.9704(4) 0.5662(4) 0.0216(10) Uani 1.0 2 d . . . C52 C 0.0487(6) 0.9836(5) 0.3255(3) 0.0304(11) Uani 1.0 2 d . . . C53 C 0.4559(5) 0.8302(4) 0.4579(4) 0.0283(11) Uani 1.0 2 d . . . H3 H 0.3370 1.0474 1.0105 0.0359 Uiso 1.0 2 calc R . . H4 H 0.2967 0.8609 0.9353 0.0400 Uiso 1.0 2 calc R . . H6 H 0.2732 0.8789 0.6733 0.0279 Uiso 1.0 2 calc R . . H10 H 0.3644 1.4827 0.9937 0.0330 Uiso 1.0 2 calc R . . H11 H 0.3749 1.4137 1.1144 0.0368 Uiso 1.0 2 calc R . . H12 H 0.3606 1.2305 1.0731 0.0349 Uiso 1.0 2 calc R . . H15 H 0.3020 1.2450 0.5629 0.0217 Uiso 1.0 2 calc R . . H17 H 0.3284 1.5598 0.7165 0.0287 Uiso 1.0 2 calc R . . H18 H 0.3432 1.5275 0.8577 0.0276 Uiso 1.0 2 calc R . . H20A H 0.2910 1.2851 0.4447 0.0336 Uiso 1.0 2 calc R . . H20B H 0.4437 1.3608 0.4942 0.0336 Uiso 1.0 2 calc R . . H21A H 0.3314 1.4735 0.4107 0.0352 Uiso 1.0 2 calc R . . H21B H 0.2120 1.3673 0.3427 0.0352 Uiso 1.0 2 calc R . . H22A H 0.3637 1.3725 0.2597 0.0374 Uiso 1.0 2 calc R . . H22B H 0.4953 1.3935 0.3559 0.0374 Uiso 1.0 2 calc R . . H23A H 0.4586 1.2177 0.2437 0.0328 Uiso 1.0 2 calc R . . H23B H 0.4246 1.2138 0.3377 0.0328 Uiso 1.0 2 calc R . . H26 H 0.4280 1.0450 0.2294 0.0315 Uiso 1.0 2 calc R . . H27 H 0.3703 0.8591 0.1546 0.0307 Uiso 1.0 2 calc R . . H29 H -0.0302 0.8650 0.0323 0.0302 Uiso 1.0 2 calc R . . H30 H 0.0246 1.0512 0.1083 0.0336 Uiso 1.0 2 calc R . . H33 H 0.3136 0.6289 0.1404 0.0331 Uiso 1.0 2 calc R . . H34 H 0.3240 0.5888 0.2778 0.0339 Uiso 1.0 2 calc R . . H36 H -0.0409 0.6786 0.2714 0.0366 Uiso 1.0 2 calc R . . H37 H -0.0485 0.7174 0.1350 0.0341 Uiso 1.0 2 calc R . . H39A H -0.0195 0.6105 0.3946 0.0359 Uiso 1.0 2 calc R . . H39B H 0.0774 0.7283 0.4416 0.0359 Uiso 1.0 2 calc R . . H40A H 0.2341 0.6820 0.5629 0.0372 Uiso 1.0 2 calc R . . H40B H 0.1316 0.5671 0.5177 0.0372 Uiso 1.0 2 calc R . . H41A H 0.0538 0.7652 0.6042 0.0327 Uiso 1.0 2 calc R . . H41B H -0.0440 0.6493 0.5629 0.0327 Uiso 1.0 2 calc R . . H42A H 0.0546 0.7218 0.7375 0.0362 Uiso 1.0 2 calc R . . H42B H 0.1008 0.6124 0.6904 0.0362 Uiso 1.0 2 calc R . . H44A H 0.3285 0.7003 0.0406 0.0448 Uiso 1.0 2 calc R . . H44B H 0.2294 0.6991 -0.0621 0.0448 Uiso 1.0 2 calc R . . H44C H 0.2115 0.5956 -0.0376 0.0448 Uiso 1.0 2 calc R . . H45A H -0.0860 0.6918 -0.0157 0.0444 Uiso 1.0 2 calc R . . H45B H -0.0298 0.5915 -0.0715 0.0444 Uiso 1.0 2 calc R . . H45C H -0.0172 0.6961 -0.0949 0.0444 Uiso 1.0 2 calc R . . H47 H 0.1193 1.0845 0.5193 0.0243 Uiso 1.0 2 calc R . . H49 H 0.2460 0.8664 0.3256 0.0280 Uiso 1.0 2 calc R . . H51 H 0.4406 0.9683 0.6209 0.0259 Uiso 1.0 2 calc R . . H52A H 0.0615 1.0571 0.3296 0.0364 Uiso 1.0 2 calc R . . H52B H -0.0413 0.9632 0.3306 0.0364 Uiso 1.0 2 calc R . . H52C H 0.0512 0.9348 0.2618 0.0364 Uiso 1.0 2 calc R . . H53A H 0.4459 0.7811 0.4899 0.0339 Uiso 1.0 2 calc R . . H53B H 0.5518 0.8720 0.4876 0.0339 Uiso 1.0 2 calc R . . H53C H 0.4336 0.7891 0.3866 0.0339 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.02351(11) 0.01878(10) 0.01779(10) 0.00564(7) 0.00989(7) 0.00854(7) O19 0.0335(18) 0.0193(16) 0.0227(17) 0.0090(14) 0.0118(15) 0.0109(14) O24 0.0325(19) 0.0225(17) 0.0250(18) 0.0046(14) 0.0056(15) 0.0080(15) O38 0.040(2) 0.035(2) 0.034(2) 0.0152(16) 0.0190(17) 0.0202(17) O43 0.0343(19) 0.0244(18) 0.0319(19) 0.0067(14) 0.0117(16) 0.0160(15) N8 0.0201(19) 0.022(2) 0.027(2) 0.0026(15) 0.0126(17) 0.0090(17) N46 0.024(2) 0.0177(19) 0.020(2) 0.0049(15) 0.0104(16) 0.0083(16) C1 0.019(3) 0.026(3) 0.023(3) 0.0036(18) 0.0094(19) 0.010(2) C2 0.025(3) 0.026(3) 0.023(3) 0.0011(19) 0.010(2) 0.008(2) C3 0.041(3) 0.036(3) 0.019(3) 0.006(3) 0.008(3) 0.020(3) C4 0.046(3) 0.031(3) 0.032(3) 0.005(3) 0.019(3) 0.018(3) C5 0.023(3) 0.026(3) 0.036(3) 0.0064(19) 0.012(3) 0.018(3) C6 0.024(3) 0.025(3) 0.024(3) 0.0057(19) 0.011(2) 0.012(2) C7 0.024(3) 0.028(3) 0.028(3) 0.0046(19) 0.011(2) 0.015(3) C9 0.022(3) 0.022(3) 0.021(3) 0.0023(18) 0.0105(19) 0.0053(19) C10 0.033(3) 0.024(3) 0.021(3) -0.001(2) 0.012(2) 0.003(2) C11 0.035(3) 0.032(3) 0.019(3) -0.003(3) 0.013(3) 0.003(3) C12 0.038(3) 0.032(3) 0.014(3) -0.001(3) 0.010(2) 0.007(2) C13 0.023(3) 0.021(3) 0.014(3) 0.0035(18) 0.0077(18) 0.0049(18) C14 0.020(3) 0.021(3) 0.022(3) 0.0048(18) 0.0106(19) 0.0070(19) C15 0.024(3) 0.017(2) 0.015(2) 0.0073(18) 0.0081(18) 0.0069(18) C16 0.021(3) 0.021(3) 0.018(3) 0.0049(18) 0.0069(18) 0.0081(19) C17 0.026(3) 0.017(3) 0.031(3) 0.0063(18) 0.013(2) 0.010(2) C18 0.025(3) 0.021(3) 0.023(3) 0.0040(19) 0.011(2) 0.007(2) C20 0.041(3) 0.023(3) 0.029(3) 0.013(2) 0.019(3) 0.014(3) C21 0.042(3) 0.021(3) 0.030(3) 0.008(2) 0.018(3) 0.013(3) C22 0.045(3) 0.025(3) 0.024(3) 0.001(3) 0.013(3) 0.012(3) C23 0.032(3) 0.025(3) 0.023(3) 0.001(2) 0.012(2) 0.007(2) C25 0.031(3) 0.023(3) 0.023(3) 0.004(2) 0.011(2) 0.010(2) C26 0.025(3) 0.029(3) 0.023(3) 0.003(2) 0.007(2) 0.012(2) C27 0.027(3) 0.027(3) 0.024(3) 0.008(2) 0.009(2) 0.010(2) C28 0.031(3) 0.024(3) 0.017(3) 0.0044(19) 0.011(2) 0.0074(19) C29 0.026(3) 0.029(3) 0.014(3) 0.003(2) 0.0032(19) 0.006(2) C30 0.027(3) 0.030(3) 0.032(3) 0.010(2) 0.011(3) 0.015(3) C31 0.035(3) 0.023(3) 0.013(3) 0.004(2) 0.006(2) 0.0046(19) C32 0.031(3) 0.016(3) 0.031(3) 0.0021(19) 0.013(3) 0.009(2) C33 0.032(3) 0.022(3) 0.029(3) 0.007(2) 0.015(3) 0.007(2) C34 0.030(3) 0.022(3) 0.028(3) 0.006(2) 0.008(3) 0.006(2) C35 0.030(3) 0.021(3) 0.030(3) 0.003(2) 0.010(3) 0.013(2) C36 0.025(3) 0.032(3) 0.037(3) 0.003(2) 0.015(3) 0.014(3) C37 0.025(3) 0.030(3) 0.030(3) 0.005(2) 0.006(2) 0.015(3) C39 0.033(3) 0.031(3) 0.029(3) 0.006(3) 0.014(3) 0.015(3) C40 0.037(3) 0.024(3) 0.035(3) 0.007(2) 0.016(3) 0.013(3) C41 0.029(3) 0.027(3) 0.031(3) 0.006(2) 0.011(3) 0.017(3) C42 0.036(3) 0.026(3) 0.034(3) 0.002(2) 0.018(3) 0.015(3) C44 0.054(4) 0.024(3) 0.043(4) 0.012(3) 0.031(3) 0.011(3) C45 0.044(4) 0.031(3) 0.024(3) -0.001(3) 0.005(3) 0.005(3) C47 0.024(3) 0.018(3) 0.021(3) 0.0046(18) 0.0106(19) 0.0083(19) C48 0.021(3) 0.021(3) 0.028(3) -0.0001(18) 0.010(2) 0.008(2) C49 0.026(3) 0.019(3) 0.026(3) 0.0024(19) 0.013(2) 0.007(2) C50 0.022(3) 0.016(3) 0.024(3) 0.0021(18) 0.0115(19) 0.0070(19) C51 0.022(3) 0.021(3) 0.021(3) 0.0024(18) 0.0069(19) 0.009(2) C52 0.038(3) 0.042(3) 0.004(2) 0.009(3) -0.001(2) 0.009(2) C53 0.029(3) 0.021(3) 0.036(3) 0.007(2) 0.014(3) 0.011(3) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'Superflip (Palatinus, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt1 N8 1.956(4) yes . . Pt1 N46 2.010(4) yes . . Pt1 C1 2.063(6) yes . . Pt1 C14 2.046(6) yes . . O19 C16 1.378(7) yes . . O19 C20 1.437(7) yes . . O24 C23 1.433(5) yes . . O24 C25 1.383(6) yes . . O38 C35 1.376(8) yes . . O38 C39 1.438(8) yes . . O43 C5 1.391(6) yes . . O43 C42 1.450(6) yes . . N8 C7 1.377(8) yes . . N8 C9 1.359(7) yes . . N46 C47 1.355(6) yes . . N46 C51 1.347(7) yes . . C1 C2 1.401(7) yes . . C1 C6 1.405(7) yes . . C2 C3 1.390(9) yes . . C2 C7 1.473(7) yes . . C3 C4 1.382(7) yes . . C4 C5 1.394(8) yes . . C5 C6 1.394(9) yes . . C7 C12 1.381(7) yes . . C9 C10 1.381(7) yes . . C9 C13 1.468(8) yes . . C10 C11 1.396(9) yes . . C11 C12 1.386(8) yes . . C13 C14 1.417(6) yes . . C13 C18 1.402(8) yes . . C14 C15 1.410(8) yes . . C15 C16 1.389(7) yes . . C16 C17 1.393(6) yes . . C17 C18 1.385(9) yes . . C20 C21 1.498(9) yes . . C21 C22 1.524(9) yes . . C22 C23 1.520(7) yes . . C25 C26 1.398(8) yes . . C25 C30 1.374(6) yes . . C26 C27 1.389(7) yes . . C27 C28 1.389(6) yes . . C28 C29 1.398(8) yes . . C28 C31 1.538(7) yes . . C29 C30 1.394(7) yes . . C31 C32 1.547(9) yes . . C31 C44 1.544(9) yes . . C31 C45 1.535(7) yes . . C32 C33 1.380(8) yes . . C32 C37 1.388(9) yes . . C33 C34 1.400(9) yes . . C34 C35 1.388(9) yes . . C35 C36 1.386(8) yes . . C36 C37 1.385(9) yes . . C39 C40 1.510(9) yes . . C40 C41 1.525(9) yes . . C41 C42 1.515(8) yes . . C47 C48 1.379(7) yes . . C48 C49 1.392(8) yes . . C48 C52 1.505(7) yes . . C49 C50 1.404(7) yes . . C50 C51 1.366(7) yes . . C50 C53 1.502(8) yes . . C3 H3 0.950 no . . C4 H4 0.950 no . . C6 H6 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C15 H15 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C20 H20A 0.990 no . . C20 H20B 0.990 no . . C21 H21A 0.990 no . . C21 H21B 0.990 no . . C22 H22A 0.990 no . . C22 H22B 0.990 no . . C23 H23A 0.990 no . . C23 H23B 0.990 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C36 H36 0.950 no . . C37 H37 0.950 no . . C39 H39A 0.990 no . . C39 H39B 0.990 no . . C40 H40A 0.990 no . . C40 H40B 0.990 no . . C41 H41A 0.990 no . . C41 H41B 0.990 no . . C42 H42A 0.990 no . . C42 H42B 0.990 no . . C44 H44A 0.980 no . . C44 H44B 0.980 no . . C44 H44C 0.980 no . . C45 H45A 0.980 no . . C45 H45B 0.980 no . . C45 H45C 0.980 no . . C47 H47 0.950 no . . C49 H49 0.950 no . . C51 H51 0.950 no . . C52 H52A 0.980 no . . C52 H52B 0.980 no . . C52 H52C 0.980 no . . C53 H53A 0.980 no . . C53 H53B 0.980 no . . C53 H53C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N8 Pt1 N46 179.08(16) yes . . . N8 Pt1 C1 81.45(18) yes . . . N8 Pt1 C14 81.05(19) yes . . . N46 Pt1 C1 98.50(18) yes . . . N46 Pt1 C14 98.99(19) yes . . . C1 Pt1 C14 162.47(18) yes . . . C16 O19 C20 117.6(4) yes . . . C23 O24 C25 117.6(4) yes . . . C35 O38 C39 117.5(5) yes . . . C5 O43 C42 114.9(4) yes . . . Pt1 N8 C7 118.0(3) yes . . . Pt1 N8 C9 118.9(4) yes . . . C7 N8 C9 123.1(4) yes . . . Pt1 N46 C47 121.3(4) yes . . . Pt1 N46 C51 121.3(3) yes . . . C47 N46 C51 117.4(4) yes . . . Pt1 C1 C2 111.6(4) yes . . . Pt1 C1 C6 130.5(4) yes . . . C2 C1 C6 117.7(6) yes . . . C1 C2 C3 121.3(5) yes . . . C1 C2 C7 116.2(6) yes . . . C3 C2 C7 122.6(5) yes . . . C2 C3 C4 120.7(5) yes . . . C3 C4 C5 118.9(6) yes . . . O43 C5 C4 118.9(6) yes . . . O43 C5 C6 120.2(5) yes . . . C4 C5 C6 120.9(5) yes . . . C1 C6 C5 120.5(5) yes . . . N8 C7 C2 112.8(5) yes . . . N8 C7 C12 118.3(5) yes . . . C2 C7 C12 128.9(6) yes . . . N8 C9 C10 118.7(6) yes . . . N8 C9 C13 112.6(4) yes . . . C10 C9 C13 128.7(5) yes . . . C9 C10 C11 120.0(5) yes . . . C10 C11 C12 119.8(5) yes . . . C7 C12 C11 120.2(6) yes . . . C9 C13 C14 115.5(5) yes . . . C9 C13 C18 123.7(4) yes . . . C14 C13 C18 120.8(5) yes . . . Pt1 C14 C13 111.9(4) yes . . . Pt1 C14 C15 131.3(3) yes . . . C13 C14 C15 116.8(5) yes . . . C14 C15 C16 122.0(4) yes . . . O19 C16 C15 123.7(4) yes . . . O19 C16 C17 116.1(5) yes . . . C15 C16 C17 120.2(5) yes . . . C16 C17 C18 119.4(5) yes . . . C13 C18 C17 120.8(4) yes . . . O19 C20 C21 109.6(5) yes . . . C20 C21 C22 112.7(5) yes . . . C21 C22 C23 116.0(5) yes . . . O24 C23 C22 108.8(4) yes . . . O24 C25 C26 123.7(4) yes . . . O24 C25 C30 116.9(5) yes . . . C26 C25 C30 119.4(5) yes . . . C25 C26 C27 119.3(4) yes . . . C26 C27 C28 123.0(5) yes . . . C27 C28 C29 116.0(4) yes . . . C27 C28 C31 120.8(5) yes . . . C29 C28 C31 123.2(4) yes . . . C28 C29 C30 122.3(4) yes . . . C25 C30 C29 120.1(5) yes . . . C28 C31 C32 107.5(4) yes . . . C28 C31 C44 110.0(5) yes . . . C28 C31 C45 112.1(5) yes . . . C32 C31 C44 111.7(5) yes . . . C32 C31 C45 110.1(5) yes . . . C44 C31 C45 105.3(4) yes . . . C31 C32 C33 122.6(6) yes . . . C31 C32 C37 119.8(5) yes . . . C33 C32 C37 117.5(6) yes . . . C32 C33 C34 121.2(6) yes . . . C33 C34 C35 119.9(5) yes . . . O38 C35 C34 116.0(5) yes . . . O38 C35 C36 124.4(6) yes . . . C34 C35 C36 119.5(6) yes . . . C35 C36 C37 119.3(6) yes . . . C32 C37 C36 122.4(5) yes . . . O38 C39 C40 108.4(5) yes . . . C39 C40 C41 111.2(5) yes . . . C40 C41 C42 113.8(5) yes . . . O43 C42 C41 113.7(5) yes . . . N46 C47 C48 123.3(5) yes . . . C47 C48 C49 117.9(5) yes . . . C47 C48 C52 120.4(5) yes . . . C49 C48 C52 121.7(5) yes . . . C48 C49 C50 119.5(5) yes . . . C49 C50 C51 118.0(5) yes . . . C49 C50 C53 121.8(5) yes . . . C51 C50 C53 120.2(5) yes . . . N46 C51 C50 123.8(5) yes . . . C2 C3 H3 119.652 no . . . C4 C3 H3 119.661 no . . . C3 C4 H4 120.571 no . . . C5 C4 H4 120.568 no . . . C1 C6 H6 119.749 no . . . C5 C6 H6 119.770 no . . . C9 C10 H10 119.998 no . . . C11 C10 H10 120.008 no . . . C10 C11 H11 120.103 no . . . C12 C11 H11 120.105 no . . . C7 C12 H12 119.909 no . . . C11 C12 H12 119.912 no . . . C14 C15 H15 118.985 no . . . C16 C15 H15 118.988 no . . . C16 C17 H17 120.307 no . . . C18 C17 H17 120.310 no . . . C13 C18 H18 119.580 no . . . C17 C18 H18 119.579 no . . . O19 C20 H20A 109.736 no . . . O19 C20 H20B 109.741 no . . . C21 C20 H20A 109.740 no . . . C21 C20 H20B 109.745 no . . . H20A C20 H20B 108.210 no . . . C20 C21 H21A 109.047 no . . . C20 C21 H21B 109.055 no . . . C22 C21 H21A 109.047 no . . . C22 C21 H21B 109.048 no . . . H21A C21 H21B 107.808 no . . . C21 C22 H22A 108.284 no . . . C21 C22 H22B 108.282 no . . . C23 C22 H22A 108.273 no . . . C23 C22 H22B 108.273 no . . . H22A C22 H22B 107.387 no . . . O24 C23 H23A 109.930 no . . . O24 C23 H23B 109.932 no . . . C22 C23 H23A 109.937 no . . . C22 C23 H23B 109.937 no . . . H23A C23 H23B 108.328 no . . . C25 C26 H26 120.361 no . . . C27 C26 H26 120.352 no . . . C26 C27 H27 118.512 no . . . C28 C27 H27 118.508 no . . . C28 C29 H29 118.859 no . . . C30 C29 H29 118.858 no . . . C25 C30 H30 119.943 no . . . C29 C30 H30 119.940 no . . . C32 C33 H33 119.391 no . . . C34 C33 H33 119.393 no . . . C33 C34 H34 120.030 no . . . C35 C34 H34 120.034 no . . . C35 C36 H36 120.365 no . . . C37 C36 H36 120.367 no . . . C32 C37 H37 118.777 no . . . C36 C37 H37 118.777 no . . . O38 C39 H39A 110.007 no . . . O38 C39 H39B 110.010 no . . . C40 C39 H39A 110.008 no . . . C40 C39 H39B 110.017 no . . . H39A C39 H39B 108.382 no . . . C39 C40 H40A 109.400 no . . . C39 C40 H40B 109.397 no . . . C41 C40 H40A 109.399 no . . . C41 C40 H40B 109.398 no . . . H40A C40 H40B 108.010 no . . . C40 C41 H41A 108.804 no . . . C40 C41 H41B 108.809 no . . . C42 C41 H41A 108.812 no . . . C42 C41 H41B 108.805 no . . . H41A C41 H41B 107.684 no . . . O43 C42 H42A 108.815 no . . . O43 C42 H42B 108.816 no . . . C41 C42 H42A 108.809 no . . . C41 C42 H42B 108.820 no . . . H42A C42 H42B 107.681 no . . . C31 C44 H44A 109.470 no . . . C31 C44 H44B 109.475 no . . . C31 C44 H44C 109.469 no . . . H44A C44 H44B 109.469 no . . . H44A C44 H44C 109.478 no . . . H44B C44 H44C 109.466 no . . . C31 C45 H45A 109.469 no . . . C31 C45 H45B 109.476 no . . . C31 C45 H45C 109.473 no . . . H45A C45 H45B 109.473 no . . . H45A C45 H45C 109.464 no . . . H45B C45 H45C 109.472 no . . . N46 C47 H47 118.363 no . . . C48 C47 H47 118.368 no . . . C48 C49 H49 120.222 no . . . C50 C49 H49 120.231 no . . . N46 C51 H51 118.116 no . . . C50 C51 H51 118.105 no . . . C48 C52 H52A 109.467 no . . . C48 C52 H52B 109.470 no . . . C48 C52 H52C 109.473 no . . . H52A C52 H52B 109.472 no . . . H52A C52 H52C 109.468 no . . . H52B C52 H52C 109.478 no . . . C50 C53 H53A 109.473 no . . . C50 C53 H53B 109.472 no . . . C50 C53 H53C 109.467 no . . . H53A C53 H53B 109.477 no . . . H53A C53 H53C 109.471 no . . . H53B C53 H53C 109.467 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N8 Pt1 C1 C2 0.1(3) no . . . . N8 Pt1 C1 C6 175.5(4) no . . . . C1 Pt1 N8 C7 0.3(3) no . . . . C1 Pt1 N8 C9 -177.1(3) no . . . . N8 Pt1 C14 C13 -1.9(3) no . . . . N8 Pt1 C14 C15 -179.7(4) no . . . . C14 Pt1 N8 C7 179.2(3) no . . . . C14 Pt1 N8 C9 1.9(3) no . . . . N46 Pt1 C1 C2 -178.9(3) no . . . . N46 Pt1 C1 C6 -3.6(4) no . . . . C1 Pt1 N46 C47 127.0(3) no . . . . C1 Pt1 N46 C51 -55.5(4) no . . . . N46 Pt1 C14 C13 177.2(3) no . . . . N46 Pt1 C14 C15 -0.6(4) no . . . . C14 Pt1 N46 C47 -51.7(4) no . . . . C14 Pt1 N46 C51 125.8(3) no . . . . C16 O19 C20 C21 175.2(3) no . . . . C20 O19 C16 C15 -24.8(6) no . . . . C20 O19 C16 C17 157.4(4) no . . . . C23 O24 C25 C26 -1.6(8) no . . . . C23 O24 C25 C30 177.2(5) no . . . . C25 O24 C23 C22 179.8(5) no . . . . C35 O38 C39 C40 -168.2(3) no . . . . C39 O38 C35 C34 164.6(4) no . . . . C39 O38 C35 C36 -12.4(6) no . . . . C5 O43 C42 C41 78.8(6) no . . . . C42 O43 C5 C4 98.7(5) no . . . . C42 O43 C5 C6 -82.9(6) no . . . . Pt1 N8 C7 C2 -0.6(5) no . . . . Pt1 N8 C7 C12 -178.0(3) no . . . . Pt1 N8 C9 C10 177.9(3) no . . . . Pt1 N8 C9 C13 -1.4(5) no . . . . C7 N8 C9 C10 0.7(7) no . . . . C7 N8 C9 C13 -178.6(4) no . . . . C9 N8 C7 C2 176.7(4) no . . . . C9 N8 C7 C12 -0.7(7) no . . . . Pt1 N46 C47 C48 175.6(3) no . . . . Pt1 N46 C51 C50 -176.6(3) no . . . . C47 N46 C51 C50 1.0(8) no . . . . C51 N46 C47 C48 -2.0(7) no . . . . Pt1 C1 C2 C3 178.1(3) no . . . . Pt1 C1 C2 C7 -0.4(5) no . . . . Pt1 C1 C6 C5 -175.7(3) no . . . . C2 C1 C6 C5 -0.6(7) no . . . . C6 C1 C2 C3 2.1(7) no . . . . C6 C1 C2 C7 -176.4(4) no . . . . C1 C2 C3 C4 -1.9(8) no . . . . C1 C2 C7 N8 0.7(6) no . . . . C1 C2 C7 C12 177.7(4) no . . . . C3 C2 C7 N8 -177.9(5) no . . . . C3 C2 C7 C12 -0.8(8) no . . . . C7 C2 C3 C4 176.6(4) no . . . . C2 C3 C4 C5 0.1(8) no . . . . C3 C4 C5 O43 179.8(5) no . . . . C3 C4 C5 C6 1.4(8) no . . . . O43 C5 C6 C1 -179.5(4) no . . . . C4 C5 C6 C1 -1.1(7) no . . . . N8 C7 C12 C11 0.2(7) no . . . . C2 C7 C12 C11 -176.7(5) no . . . . N8 C9 C10 C11 -0.1(7) no . . . . N8 C9 C13 C14 -0.3(6) no . . . . N8 C9 C13 C18 178.2(4) no . . . . C10 C9 C13 C14 -179.5(5) no . . . . C10 C9 C13 C18 -1.0(8) no . . . . C13 C9 C10 C11 179.0(4) no . . . . C9 C10 C11 C12 -0.4(8) no . . . . C10 C11 C12 C7 0.3(8) no . . . . C9 C13 C14 Pt1 1.8(5) no . . . . C9 C13 C14 C15 179.9(4) no . . . . C9 C13 C18 C17 179.8(4) no . . . . C14 C13 C18 C17 -1.8(7) no . . . . C18 C13 C14 Pt1 -176.8(4) no . . . . C18 C13 C14 C15 1.3(7) no . . . . Pt1 C14 C15 C16 177.9(3) no . . . . C13 C14 C15 C16 0.2(7) no . . . . C14 C15 C16 O19 -179.0(4) no . . . . C14 C15 C16 C17 -1.3(7) no . . . . O19 C16 C17 C18 178.8(4) no . . . . C15 C16 C17 C18 0.8(7) no . . . . C16 C17 C18 C13 0.7(7) no . . . . O19 C20 C21 C22 158.0(3) no . . . . C20 C21 C22 C23 51.3(5) no . . . . C21 C22 C23 O24 64.3(6) no . . . . O24 C25 C26 C27 179.5(5) no . . . . O24 C25 C30 C29 180.0(5) no . . . . C26 C25 C30 C29 -1.1(9) no . . . . C30 C25 C26 C27 0.6(9) no . . . . C25 C26 C27 C28 -0.1(9) no . . . . C26 C27 C28 C29 0.0(9) no . . . . C26 C27 C28 C31 -177.7(5) no . . . . C27 C28 C29 C30 -0.5(8) no . . . . C27 C28 C31 C32 73.7(7) no . . . . C27 C28 C31 C44 -48.2(7) no . . . . C27 C28 C31 C45 -165.1(5) no . . . . C29 C28 C31 C32 -103.9(6) no . . . . C29 C28 C31 C44 134.2(5) no . . . . C29 C28 C31 C45 17.3(8) no . . . . C31 C28 C29 C30 177.2(5) no . . . . C28 C29 C30 C25 1.1(9) no . . . . C28 C31 C32 C33 -105.2(5) no . . . . C28 C31 C32 C37 72.5(5) no . . . . C44 C31 C32 C33 15.7(5) no . . . . C44 C31 C32 C37 -166.7(3) no . . . . C45 C31 C32 C33 132.4(4) no . . . . C45 C31 C32 C37 -50.0(5) no . . . . C31 C32 C33 C34 175.1(3) no . . . . C31 C32 C37 C36 -175.1(3) no . . . . C33 C32 C37 C36 2.6(6) no . . . . C37 C32 C33 C34 -2.5(6) no . . . . C32 C33 C34 C35 0.6(6) no . . . . C33 C34 C35 O38 -175.8(4) no . . . . C33 C34 C35 C36 1.3(6) no . . . . O38 C35 C36 C37 175.6(4) no . . . . C34 C35 C36 C37 -1.3(6) no . . . . C35 C36 C37 C32 -0.7(6) no . . . . O38 C39 C40 C41 177.1(4) no . . . . C39 C40 C41 C42 -177.4(4) no . . . . C40 C41 C42 O43 56.5(6) no . . . . N46 C47 C48 C49 0.9(8) no . . . . N46 C47 C48 C52 -178.8(5) no . . . . C47 C48 C49 C50 1.3(8) no . . . . C52 C48 C49 C50 -179.0(5) no . . . . C48 C49 C50 C51 -2.2(8) no . . . . C48 C49 C50 C53 177.8(5) no . . . . C49 C50 C51 N46 1.1(8) no . . . . C53 C50 C51 N46 -178.9(5) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O24 C20 3.556(6) no . . O24 C21 3.021(6) no . . O43 C40 3.004(6) no . . N8 C11 2.731(7) no . . N46 C6 3.401(8) no . . N46 C15 3.418(6) no . . N46 C49 2.777(6) no . . C1 C4 2.823(9) no . . C1 C51 3.450(8) no . . C2 C5 2.764(7) no . . C3 C6 2.777(8) no . . C3 C12 3.089(8) no . . C4 C42 3.295(6) no . . C5 C41 3.135(6) no . . C6 C41 3.278(6) no . . C6 C42 3.176(8) no . . C6 C51 3.378(9) no . . C7 C10 2.773(8) no . . C9 C12 2.775(9) no . . C10 C18 3.111(9) no . . C13 C16 2.787(8) no . . C14 C17 2.837(8) no . . C14 C47 3.424(5) no . . C15 C18 2.770(6) no . . C15 C20 2.864(9) no . . C15 C47 3.331(6) no . . C20 C23 3.015(8) no . . C23 C26 2.826(7) no . . C25 C28 2.830(7) no . . C26 C29 2.759(6) no . . C27 C30 2.751(8) no . . C27 C32 3.160(8) no . . C27 C44 2.991(7) no . . C28 C33 3.460(8) no . . C28 C37 3.135(9) no . . C29 C32 3.469(8) no . . C29 C45 2.918(7) no . . C30 C52 3.529(9) no . . C32 C35 2.808(9) no . . C33 C36 2.770(9) no . . C33 C44 2.896(10) no . . C34 C37 2.748(8) no . . C34 C53 3.403(6) no . . C35 C49 3.483(7) no . . C35 C53 3.600(6) no . . C36 C39 2.839(9) no . . C36 C49 3.384(6) no . . C37 C45 2.991(9) no . . C47 C50 2.731(7) no . . C48 C51 2.732(7) no . . O19 C22 3.573(6) no . 2_686 O19 C40 3.578(7) no . 1_565 O19 C41 3.559(6) no . 2_576 O38 C21 3.507(7) no . 1_545 O43 C17 3.481(6) no . 1_545 N46 C53 3.459(8) no . 2_676 C1 C52 3.556(7) no . 2_576 C10 C10 3.388(8) no . 2_687 C11 C18 3.273(6) no . 2_687 C11 C45 3.589(9) no . 2_576 C15 C53 3.399(8) no . 2_676 C17 O43 3.481(6) no . 1_565 C18 C11 3.273(6) no . 2_687 C21 O38 3.507(7) no . 1_565 C22 O19 3.573(6) no . 2_686 C29 C30 3.552(8) no . 2_575 C30 C29 3.552(8) no . 2_575 C30 C30 3.441(8) no . 2_575 C40 O19 3.578(7) no . 1_545 C41 O19 3.559(6) no . 2_576 C45 C11 3.589(9) no . 2_576 C50 C50 3.419(7) no . 2_676 C50 C51 3.476(8) no . 2_676 C50 C53 3.574(7) no . 2_676 C51 C50 3.476(8) no . 2_676 C51 C53 3.332(8) no . 2_676 C52 C1 3.556(7) no . 2_576 C53 N46 3.459(8) no . 2_676 C53 C15 3.399(8) no . 2_676 C53 C50 3.574(7) no . 2_676 C53 C51 3.332(8) no . 2_676 Pt1 H6 3.3025 no . . Pt1 H15 3.2970 no . . Pt1 H47 2.9849 no . . Pt1 H51 2.9712 no . . O19 H15 2.6332 no . . O19 H17 2.5135 no . . O19 H21A 2.4470 no . . O19 H21B 2.7584 no . . O24 H20A 3.1715 no . . O24 H21B 2.8023 no . . O24 H22A 2.5713 no . . O24 H22B 3.2423 no . . O24 H26 2.6663 no . . O24 H30 2.5075 no . . O38 H34 2.5026 no . . O38 H36 2.6632 no . . O38 H40A 2.5642 no . . O38 H40B 2.6064 no . . O38 H53A 3.1343 no . . O38 H53C 3.4400 no . . O43 H4 2.5798 no . . O43 H6 2.5920 no . . O43 H40A 2.6671 no . . O43 H40B 3.3130 no . . O43 H41A 2.7264 no . . O43 H41B 3.3121 no . . N8 H10 3.2177 no . . N8 H12 3.2297 no . . N46 H6 2.9545 no . . N46 H15 2.9703 no . . C1 H3 3.2843 no . . C1 H51 3.1181 no . . C2 H4 3.2681 no . . C2 H6 3.2644 no . . C2 H12 2.7978 no . . C3 H12 2.8552 no . . C4 H6 3.2781 no . . C4 H42A 3.0685 no . . C5 H3 3.2495 no . . C5 H40A 3.3895 no . . C5 H41A 2.9152 no . . C5 H42A 2.5053 no . . C5 H42B 3.1989 no . . C6 H4 3.2830 no . . C6 H40A 3.2464 no . . C6 H41A 2.7192 no . . C6 H42A 3.3602 no . . C6 H51 3.0221 no . . C7 H3 2.6855 no . . C7 H11 3.2555 no . . C9 H11 3.2617 no . . C9 H18 2.7142 no . . C10 H12 3.2643 no . . C10 H18 2.8414 no . . C12 H3 2.8067 no . . C12 H10 3.2636 no . . C13 H10 2.7925 no . . C13 H15 3.2695 no . . C13 H17 3.2810 no . . C14 H18 3.3038 no . . C14 H47 3.1270 no . . C15 H17 3.2697 no . . C15 H20A 2.6208 no . . C15 H20B 3.0090 no . . C15 H47 3.0054 no . . C16 H18 3.2552 no . . C16 H20A 2.6162 no . . C16 H20B 2.6777 no . . C17 H15 3.2621 no . . C18 H10 2.8771 no . . C20 H15 2.5757 no . . C20 H22A 3.3465 no . . C20 H22B 2.7848 no . . C20 H23B 2.6785 no . . C21 H23A 3.4155 no . . C21 H23B 2.7757 no . . C22 H20A 2.8836 no . . C22 H20B 2.5742 no . . C23 H20A 2.9137 no . . C23 H20B 2.9729 no . . C23 H21A 3.4055 no . . C23 H21B 2.8611 no . . C23 H26 2.5225 no . . C25 H23A 2.6506 no . . C25 H23B 2.6535 no . . C25 H27 3.2557 no . . C25 H29 3.2465 no . . C25 H52A 3.3795 no . . C25 H52C 3.3321 no . . C26 H23A 2.7455 no . . C26 H23B 2.7702 no . . C26 H30 3.2533 no . . C26 H49 3.5736 no . . C27 H29 3.2255 no . . C27 H44A 2.7024 no . . C27 H44B 3.1852 no . . C27 H49 3.1598 no . . C27 H52C 3.5243 no . . C28 H26 3.2914 no . . C28 H30 3.2946 no . . C28 H37 3.0828 no . . C28 H44A 2.7118 no . . C28 H44B 2.7113 no . . C28 H44C 3.3701 no . . C28 H45A 2.7626 no . . C28 H45B 3.3873 no . . C28 H45C 2.7252 no . . C28 H49 3.4168 no . . C28 H52C 3.1768 no . . C29 H27 3.2247 no . . C29 H37 3.2312 no . . C29 H45A 2.7614 no . . C29 H45C 2.8930 no . . C29 H52C 2.8252 no . . C30 H26 3.2523 no . . C30 H52A 3.2370 no . . C30 H52C 2.9143 no . . C31 H27 2.6760 no . . C31 H29 2.7362 no . . C31 H33 2.7225 no . . C31 H37 2.6659 no . . C32 H27 3.1023 no . . C32 H34 3.2743 no . . C32 H36 3.2832 no . . C32 H44A 2.7446 no . . C32 H44B 3.3975 no . . C32 H44C 2.7547 no . . C32 H45A 2.6904 no . . C32 H45B 2.7340 no . . C32 H45C 3.3730 no . . C32 H49 3.0116 no . . C33 H27 3.2611 no . . C33 H37 3.2237 no . . C33 H44A 2.7088 no . . C33 H44C 2.9052 no . . C33 H49 3.1722 no . . C33 H53C 3.1386 no . . C34 H36 3.2580 no . . C34 H49 3.2094 no . . C34 H53A 3.4198 no . . C34 H53C 2.6385 no . . C35 H33 3.2667 no . . C35 H37 3.2434 no . . C35 H39A 2.7305 no . . C35 H39B 2.5795 no . . C35 H49 3.0876 no . . C35 H53A 3.4765 no . . C35 H53C 3.1202 no . . C36 H34 3.2557 no . . C36 H39A 2.8543 no . . C36 H39B 2.7059 no . . C36 H49 2.9405 no . . C36 H52C 3.5409 no . . C37 H33 3.2287 no . . C37 H45A 2.6702 no . . C37 H45B 3.2349 no . . C37 H49 2.8939 no . . C37 H52C 3.0695 no . . C39 H36 2.5580 no . . C39 H41A 2.6638 no . . C39 H41B 2.7018 no . . C40 H6 3.0907 no . . C40 H42A 3.3821 no . . C40 H42B 2.7782 no . . C41 H6 2.8987 no . . C41 H39A 2.7254 no . . C41 H39B 2.6833 no . . C42 H4 3.3892 no . . C42 H6 3.1806 no . . C42 H40A 2.7273 no . . C42 H40B 2.7639 no . . C44 H27 2.7309 no . . C44 H33 2.5166 no . . C44 H45A 3.3126 no . . C44 H45B 2.5993 no . . C44 H45C 2.6353 no . . C45 H29 2.5504 no . . C45 H37 2.7239 no . . C45 H44A 3.3111 no . . C45 H44B 2.6280 no . . C45 H44C 2.6105 no . . C47 H15 2.6927 no . . C47 H49 3.2389 no . . C47 H51 3.1641 no . . C47 H52A 2.7483 no . . C47 H52B 2.7529 no . . C47 H52C 3.2961 no . . C48 H15 3.4614 no . . C49 H39B 3.3849 no . . C49 H47 3.2298 no . . C49 H51 3.2294 no . . C49 H52A 3.1501 no . . C49 H52B 3.1500 no . . C49 H52C 2.5768 no . . C49 H53A 3.1588 no . . C49 H53B 3.1574 no . . C49 H53C 2.5821 no . . C50 H6 3.5780 no . . C50 H39B 3.4058 no . . C51 H6 2.7383 no . . C51 H47 3.1641 no . . C51 H49 3.2365 no . . C51 H53A 2.7348 no . . C51 H53B 2.7365 no . . C51 H53C 3.2798 no . . C52 H37 3.5887 no . . C52 H47 2.6323 no . . C52 H49 2.7008 no . . C53 H34 3.3006 no . . C53 H49 2.7123 no . . C53 H51 2.6097 no . . H3 H4 2.3350 no . . H3 H12 2.3031 no . . H4 H42A 3.1036 no . . H6 H39B 3.2829 no . . H6 H40A 2.5410 no . . H6 H41A 2.3341 no . . H6 H42A 3.5632 no . . H6 H51 2.5103 no . . H10 H11 2.3471 no . . H10 H18 2.3386 no . . H11 H12 2.3360 no . . H15 H20A 2.0550 no . . H15 H20B 2.7369 no . . H15 H47 2.5093 no . . H15 H52A 3.5565 no . . H17 H18 2.3331 no . . H20A H21A 2.8285 no . . H20A H21B 2.2479 no . . H20A H22B 3.3385 no . . H20A H23B 2.4542 no . . H20A H52A 3.2792 no . . H20B H21A 2.4908 no . . H20B H21B 2.8313 no . . H20B H22A 3.5191 no . . H20B H22B 2.5161 no . . H20B H23B 2.4670 no . . H21A H22A 2.3847 no . . H21A H22B 2.3024 no . . H21B H22A 2.3095 no . . H21B H22B 2.8527 no . . H21B H23B 3.1680 no . . H22A H23A 2.3765 no . . H22A H23B 2.8632 no . . H22B H23A 2.3249 no . . H22B H23B 2.3940 no . . H23A H26 2.2793 no . . H23B H26 2.3308 no . . H26 H27 2.3226 no . . H27 H33 3.0705 no . . H27 H44A 2.1583 no . . H27 H44B 3.0628 no . . H27 H44C 3.5941 no . . H27 H49 3.2317 no . . H29 H30 2.3264 no . . H29 H37 3.0010 no . . H29 H45A 2.1815 no . . H29 H45B 3.5104 no . . H29 H45C 2.4881 no . . H29 H52C 3.1279 no . . H30 H52A 3.2839 no . . H30 H52C 3.2513 no . . H33 H34 2.3420 no . . H33 H44A 2.1263 no . . H33 H44B 3.4726 no . . H33 H44C 2.4755 no . . H33 H53C 3.3932 no . . H34 H53A 3.1651 no . . H34 H53C 2.5797 no . . H36 H37 2.3228 no . . H36 H39A 2.3587 no . . H36 H39B 2.3440 no . . H36 H49 3.4257 no . . H37 H45A 2.1246 no . . H37 H45B 3.1052 no . . H37 H45C 3.5621 no . . H37 H49 3.3655 no . . H37 H52C 2.8025 no . . H39A H40A 2.8660 no . . H39A H40B 2.3600 no . . H39A H41A 2.9768 no . . H39A H41B 2.5490 no . . H39B H40A 2.3922 no . . H39B H40B 2.8664 no . . H39B H41A 2.4628 no . . H39B H41B 2.9712 no . . H40A H41A 2.3946 no . . H40A H41B 2.8676 no . . H40A H42B 3.0618 no . . H40A H53A 3.1501 no . . H40B H41A 2.8672 no . . H40B H41B 2.3651 no . . H40B H42B 2.6312 no . . H41A H42A 2.3287 no . . H41A H42B 2.8528 no . . H41B H42A 2.3517 no . . H41B H42B 2.3288 no . . H44A H45B 3.5024 no . . H44A H45C 3.5386 no . . H44B H45A 3.5383 no . . H44B H45B 2.8775 no . . H44B H45C 2.4365 no . . H44C H45A 3.5081 no . . H44C H45B 2.3793 no . . H44C H45C 2.9044 no . . H47 H52A 2.6764 no . . H47 H52B 2.6738 no . . H47 H52C 3.5645 no . . H49 H52A 3.3574 no . . H49 H52B 3.3637 no . . H49 H52C 2.3847 no . . H49 H53A 3.3803 no . . H49 H53B 3.3627 no . . H49 H53C 2.3950 no . . H51 H53A 2.6561 no . . H51 H53B 2.6495 no . . H51 H53C 3.5427 no . . Pt1 H27 3.2203 no . 2_676 Pt1 H52B 2.7563 no . 2_576 O19 H22B 2.6597 no . 2_686 O19 H39A 3.3837 no . 2_576 O19 H40A 3.5230 no . 1_565 O19 H40B 2.7562 no . 1_565 O19 H41B 2.5877 no . 2_576 O24 H3 3.4395 no . 1_554 O24 H12 3.0130 no . 1_554 O24 H45C 3.5889 no . 2_575 O38 H21A 2.7794 no . 1_545 O38 H21B 3.3220 no . 1_545 O38 H42B 3.5519 no . 2_566 O43 H17 2.5882 no . 1_545 O43 H23A 2.9326 no . 2_676 O43 H44B 3.1947 no . 1_556 N8 H27 3.4053 no . 2_676 N8 H37 3.1425 no . 2_576 N8 H44A 3.2021 no . 2_676 N8 H52B 3.5949 no . 2_576 N46 H52B 3.1504 no . 2_576 N46 H53B 2.7206 no . 2_676 N46 H53C 3.4028 no . 2_676 C1 H26 2.9997 no . 2_676 C1 H27 3.2344 no . 2_676 C1 H52A 3.5907 no . 2_576 C1 H52B 2.8689 no . 2_576 C2 H27 3.4889 no . 2_676 C2 H52B 3.5718 no . 2_576 C3 H3 3.5986 no . 2_677 C3 H30 3.3985 no . 2_576 C4 H3 3.5012 no . 2_677 C4 H30 3.4382 no . 2_576 C4 H44B 3.1301 no . 1_556 C5 H23A 3.1174 no . 2_676 C5 H26 3.4128 no . 2_676 C6 H23A 3.3229 no . 2_676 C6 H26 2.8293 no . 2_676 C6 H52A 3.5227 no . 2_576 C6 H52B 3.2904 no . 2_576 C7 H27 3.5904 no . 2_676 C7 H29 3.5269 no . 2_576 C7 H37 3.4031 no . 2_576 C7 H44A 3.4030 no . 2_676 C7 H45A 3.5707 no . 2_576 C9 H10 3.2330 no . 2_687 C9 H36 3.2457 no . 2_576 C9 H37 3.0130 no . 2_576 C9 H44A 3.3826 no . 2_676 C10 H10 2.9282 no . 2_687 C10 H18 3.1517 no . 2_687 C10 H33 3.3480 no . 1_566 C10 H37 3.1378 no . 2_576 C10 H44C 3.1376 no . 1_566 C10 H45A 3.3305 no . 2_576 C11 H18 2.8948 no . 2_687 C11 H22A 3.2253 no . 1_556 C11 H33 3.5046 no . 1_566 C11 H37 3.3941 no . 2_576 C11 H45A 2.7643 no . 2_576 C12 H18 3.5654 no . 2_687 C12 H22A 3.3722 no . 1_556 C12 H23A 3.4852 no . 1_556 C12 H29 3.3463 no . 2_576 C12 H37 3.5154 no . 2_576 C12 H45A 2.9118 no . 2_576 C13 H10 3.5252 no . 2_687 C13 H11 3.5849 no . 2_687 C13 H33 3.4447 no . 2_676 C13 H36 2.8393 no . 2_576 C14 H36 3.0958 no . 2_576 C14 H53C 3.3159 no . 2_676 C15 H34 3.5591 no . 2_676 C15 H39A 3.3153 no . 2_576 C15 H53A 3.5083 no . 2_676 C15 H53B 3.1173 no . 2_676 C15 H53C 3.0289 no . 2_676 C16 H22B 3.1185 no . 2_686 C16 H34 3.5492 no . 2_676 C16 H39A 2.9553 no . 2_576 C16 H40B 3.5851 no . 1_565 C16 H41B 3.1845 no . 2_576 C17 H11 3.1810 no . 2_687 C17 H22A 3.4014 no . 2_686 C17 H22B 3.0011 no . 2_686 C17 H39A 3.0309 no . 2_576 C17 H42B 3.0065 no . 1_565 C18 H10 3.5335 no . 2_687 C18 H11 2.9106 no . 2_687 C18 H36 3.1634 no . 2_576 C18 H39A 3.4574 no . 2_576 C18 H44B 3.5927 no . 1_566 C18 H44C 3.2023 no . 1_566 C20 H21A 3.4445 no . 2_686 C20 H22B 3.3682 no . 2_686 C20 H41B 2.9657 no . 2_576 C20 H53A 3.1037 no . 2_676 C21 H20B 3.5106 no . 2_686 C21 H34 3.5948 no . 1_565 C21 H40B 3.5957 no . 1_565 C21 H41B 3.1806 no . 2_576 C21 H42A 3.5985 no . 2_576 C22 H11 3.4591 no . 1_554 C22 H12 3.4238 no . 1_554 C22 H17 3.2328 no . 2_686 C22 H34 3.5840 no . 1_565 C23 H12 3.0899 no . 1_554 C23 H53A 3.5155 no . 2_676 C25 H3 2.9867 no . 1_554 C25 H12 3.5386 no . 1_554 C26 H3 2.9904 no . 1_554 C26 H4 3.5861 no . 1_554 C26 H51 3.0318 no . 2_676 C27 H3 3.4590 no . 1_554 C27 H4 3.0690 no . 1_554 C27 H51 3.5014 no . 2_676 C28 H4 3.0943 no . 1_554 C29 H30 2.9848 no . 2_575 C30 H3 3.4566 no . 1_554 C30 H29 3.2569 no . 2_575 C30 H30 3.0754 no . 2_575 C31 H4 3.5802 no . 1_554 C32 H45B 3.5077 no . 2_565 C33 H10 3.4361 no . 1_544 C33 H11 3.4340 no . 1_544 C33 H45B 3.2503 no . 2_565 C34 H11 3.4441 no . 1_544 C34 H45B 3.2092 no . 2_565 C35 H45B 3.4143 no . 2_565 C39 H42B 3.4608 no . 2_566 C40 H17 3.5915 no . 1_545 C40 H21A 3.5849 no . 1_545 C40 H40B 3.5162 no . 2_566 C41 H20A 3.4936 no . 2_576 C41 H21B 3.2761 no . 2_576 C41 H40B 3.3986 no . 2_566 C42 H17 2.9770 no . 1_545 C42 H21B 3.1702 no . 2_576 C42 H44B 3.4664 no . 1_556 C44 H4 3.0464 no . 1_554 C44 H10 3.0549 no . 1_544 C44 H18 2.8870 no . 1_544 C45 H11 3.5102 no . 2_576 C47 H47 3.2455 no . 2_576 C47 H52B 3.2553 no . 2_576 C47 H53B 2.8734 no . 2_676 C48 H47 3.5476 no . 2_576 C48 H53B 3.0407 no . 2_676 C49 H51 3.5281 no . 2_676 C49 H53B 3.0313 no . 2_676 C50 H51 3.5119 no . 2_676 C50 H53B 2.8999 no . 2_676 C51 H26 3.3072 no . 2_676 C51 H53B 2.7150 no . 2_676 C51 H53C 3.4276 no . 2_676 C52 H41A 3.5772 no . 2_576 C53 H15 2.8477 no . 2_676 C53 H20A 3.4111 no . 2_676 C53 H20B 3.1389 no . 2_676 C53 H23B 3.3083 no . 2_676 C53 H51 3.5853 no . 2_676 H3 O24 3.4395 no . 1_556 H3 C3 3.5986 no . 2_677 H3 C4 3.5012 no . 2_677 H3 C25 2.9867 no . 1_556 H3 C26 2.9904 no . 1_556 H3 C27 3.4590 no . 1_556 H3 C30 3.4566 no . 1_556 H3 H23A 3.2766 no . 1_556 H3 H26 3.2303 no . 1_556 H3 H29 3.4479 no . 2_576 H3 H30 3.5182 no . 2_576 H4 C26 3.5861 no . 1_556 H4 C27 3.0690 no . 1_556 H4 C28 3.0943 no . 1_556 H4 C31 3.5802 no . 1_556 H4 C44 3.0464 no . 1_556 H4 H27 3.2418 no . 1_556 H4 H30 3.5845 no . 2_576 H4 H44A 3.1493 no . 1_556 H4 H44B 2.2799 no . 1_556 H4 H45C 3.5889 no . 1_556 H6 H23A 3.2836 no . 2_676 H6 H23B 3.4989 no . 2_676 H6 H26 2.8996 no . 2_676 H6 H52B 3.3646 no . 2_576 H10 C9 3.2330 no . 2_687 H10 C10 2.9282 no . 2_687 H10 C13 3.5252 no . 2_687 H10 C18 3.5335 no . 2_687 H10 C33 3.4361 no . 1_566 H10 C44 3.0549 no . 1_566 H10 H10 2.7345 no . 2_687 H10 H18 3.2463 no . 2_687 H10 H33 2.6565 no . 1_566 H10 H37 3.5741 no . 2_576 H10 H44A 2.8896 no . 1_566 H10 H44C 2.3695 no . 1_566 H11 C13 3.5849 no . 2_687 H11 C17 3.1810 no . 2_687 H11 C18 2.9106 no . 2_687 H11 C22 3.4591 no . 1_556 H11 C33 3.4340 no . 1_566 H11 C34 3.4441 no . 1_566 H11 C45 3.5102 no . 2_576 H11 H17 3.2637 no . 2_687 H11 H18 2.8110 no . 2_687 H11 H22A 2.5253 no . 1_556 H11 H33 2.9793 no . 1_566 H11 H34 3.0115 no . 1_566 H11 H45A 2.8745 no . 2_576 H11 H45B 3.4141 no . 2_576 H12 O24 3.0130 no . 1_556 H12 C22 3.4238 no . 1_556 H12 C23 3.0899 no . 1_556 H12 C25 3.5386 no . 1_556 H12 H22A 2.8275 no . 1_556 H12 H23A 2.5934 no . 1_556 H12 H29 3.2212 no . 2_576 H12 H45A 3.1058 no . 2_576 H15 C53 2.8477 no . 2_676 H15 H41B 3.5392 no . 2_576 H15 H53A 2.9643 no . 2_676 H15 H53B 2.3852 no . 2_676 H15 H53C 2.7363 no . 2_676 H17 O43 2.5882 no . 1_565 H17 C22 3.2328 no . 2_686 H17 C40 3.5915 no . 1_565 H17 C42 2.9770 no . 1_565 H17 H11 3.2637 no . 2_687 H17 H22A 3.1059 no . 2_686 H17 H22B 2.5460 no . 2_686 H17 H23A 3.3436 no . 2_686 H17 H39A 3.3357 no . 2_576 H17 H40A 3.3254 no . 1_565 H17 H40B 3.1686 no . 1_565 H17 H42B 2.4782 no . 1_565 H18 C10 3.1517 no . 2_687 H18 C11 2.8948 no . 2_687 H18 C12 3.5654 no . 2_687 H18 C44 2.8870 no . 1_566 H18 H10 3.2463 no . 2_687 H18 H11 2.8110 no . 2_687 H18 H36 3.5225 no . 2_576 H18 H44A 3.0208 no . 1_566 H18 H44B 2.7769 no . 1_566 H18 H44C 2.4036 no . 1_566 H20A C41 3.4936 no . 2_576 H20A C53 3.4111 no . 2_676 H20A H41A 3.3635 no . 2_576 H20A H41B 2.7608 no . 2_576 H20A H53A 2.9425 no . 2_676 H20A H53B 3.0888 no . 2_676 H20B C21 3.5106 no . 2_686 H20B C53 3.1389 no . 2_676 H20B H21A 2.7123 no . 2_686 H20B H22B 3.2050 no . 2_686 H20B H34 3.3919 no . 2_676 H20B H53A 2.3861 no . 2_676 H20B H53B 3.3005 no . 2_676 H20B H53C 3.3061 no . 2_676 H21A O38 2.7794 no . 1_565 H21A C20 3.4445 no . 2_686 H21A C40 3.5849 no . 1_565 H21A H20B 2.7123 no . 2_686 H21A H21A 3.5511 no . 2_686 H21A H22B 3.2174 no . 2_686 H21A H34 2.9860 no . 1_565 H21A H40A 3.4348 no . 1_565 H21A H40B 3.1000 no . 1_565 H21A H41B 3.4832 no . 2_576 H21B O38 3.3220 no . 1_565 H21B C41 3.2761 no . 2_576 H21B C42 3.1702 no . 2_576 H21B H40B 3.4531 no . 1_565 H21B H41B 2.6173 no . 2_576 H21B H42A 2.6259 no . 2_576 H21B H42B 3.1688 no . 2_576 H21B H45C 3.4779 no . 2_575 H22A C11 3.2253 no . 1_554 H22A C12 3.3722 no . 1_554 H22A C17 3.4014 no . 2_686 H22A H11 2.5253 no . 1_554 H22A H12 2.8275 no . 1_554 H22A H17 3.1059 no . 2_686 H22A H34 2.9514 no . 1_565 H22A H45C 3.5218 no . 2_575 H22B O19 2.6597 no . 2_686 H22B C16 3.1185 no . 2_686 H22B C17 3.0011 no . 2_686 H22B C20 3.3682 no . 2_686 H22B H17 2.5460 no . 2_686 H22B H20B 3.2050 no . 2_686 H22B H21A 3.2174 no . 2_686 H22B H40A 3.1256 no . 2_676 H23A O43 2.9326 no . 2_676 H23A C5 3.1174 no . 2_676 H23A C6 3.3229 no . 2_676 H23A C12 3.4852 no . 1_554 H23A H3 3.2766 no . 1_554 H23A H6 3.2836 no . 2_676 H23A H12 2.5934 no . 1_554 H23A H17 3.3436 no . 2_686 H23A H40A 3.3893 no . 2_676 H23B C53 3.3083 no . 2_676 H23B H6 3.4989 no . 2_676 H23B H40A 3.3366 no . 2_676 H23B H51 3.1261 no . 2_676 H23B H53A 2.5621 no . 2_676 H23B H53B 3.2521 no . 2_676 H26 C1 2.9997 no . 2_676 H26 C5 3.4128 no . 2_676 H26 C6 2.8293 no . 2_676 H26 C51 3.3072 no . 2_676 H26 H3 3.2303 no . 1_554 H26 H6 2.8996 no . 2_676 H26 H51 2.3785 no . 2_676 H27 Pt1 3.2203 no . 2_676 H27 N8 3.4053 no . 2_676 H27 C1 3.2344 no . 2_676 H27 C2 3.4889 no . 2_676 H27 C7 3.5904 no . 2_676 H27 H4 3.2418 no . 1_554 H27 H51 3.2683 no . 2_676 H29 C7 3.5269 no . 2_576 H29 C12 3.3463 no . 2_576 H29 C30 3.2569 no . 2_575 H29 H3 3.4479 no . 2_576 H29 H12 3.2212 no . 2_576 H29 H30 2.7995 no . 2_575 H30 C3 3.3985 no . 2_576 H30 C4 3.4382 no . 2_576 H30 C29 2.9848 no . 2_575 H30 C30 3.0754 no . 2_575 H30 H3 3.5182 no . 2_576 H30 H4 3.5845 no . 2_576 H30 H29 2.7995 no . 2_575 H30 H30 2.9798 no . 2_575 H30 H42A 3.5103 no . 2_576 H30 H45C 3.5435 no . 2_575 H33 C10 3.3480 no . 1_544 H33 C11 3.5046 no . 1_544 H33 C13 3.4447 no . 2_676 H33 H10 2.6565 no . 1_544 H33 H11 2.9793 no . 1_544 H34 C15 3.5591 no . 2_676 H34 C16 3.5492 no . 2_676 H34 C21 3.5948 no . 1_545 H34 C22 3.5840 no . 1_545 H34 H11 3.0115 no . 1_544 H34 H20B 3.3919 no . 2_676 H34 H21A 2.9860 no . 1_545 H34 H22A 2.9514 no . 1_545 H34 H45B 3.5691 no . 2_565 H36 C9 3.2457 no . 2_576 H36 C13 2.8393 no . 2_576 H36 C14 3.0958 no . 2_576 H36 C18 3.1634 no . 2_576 H36 H18 3.5225 no . 2_576 H37 N8 3.1425 no . 2_576 H37 C7 3.4031 no . 2_576 H37 C9 3.0130 no . 2_576 H37 C10 3.1378 no . 2_576 H37 C11 3.3941 no . 2_576 H37 C12 3.5154 no . 2_576 H37 H10 3.5741 no . 2_576 H39A O19 3.3837 no . 2_576 H39A C15 3.3153 no . 2_576 H39A C16 2.9553 no . 2_576 H39A C17 3.0309 no . 2_576 H39A C18 3.4574 no . 2_576 H39A H17 3.3357 no . 2_576 H39A H40B 3.4429 no . 2_566 H39A H42B 2.7887 no . 2_566 H39B H47 3.4054 no . 2_576 H40A O19 3.5230 no . 1_545 H40A H17 3.3254 no . 1_545 H40A H21A 3.4348 no . 1_545 H40A H22B 3.1256 no . 2_676 H40A H23A 3.3893 no . 2_676 H40A H23B 3.3366 no . 2_676 H40B O19 2.7562 no . 1_545 H40B C16 3.5851 no . 1_545 H40B C21 3.5957 no . 1_545 H40B C40 3.5162 no . 2_566 H40B C41 3.3986 no . 2_566 H40B H17 3.1686 no . 1_545 H40B H21A 3.1000 no . 1_545 H40B H21B 3.4531 no . 1_545 H40B H39A 3.4429 no . 2_566 H40B H40B 2.9298 no . 2_566 H40B H41B 2.7164 no . 2_566 H40B H42B 3.2891 no . 2_566 H41A C52 3.5772 no . 2_576 H41A H20A 3.3635 no . 2_576 H41A H47 3.5265 no . 2_576 H41A H52A 2.8012 no . 2_576 H41A H52B 3.5148 no . 2_576 H41B O19 2.5877 no . 2_576 H41B C16 3.1845 no . 2_576 H41B C20 2.9657 no . 2_576 H41B C21 3.1806 no . 2_576 H41B H15 3.5392 no . 2_576 H41B H20A 2.7608 no . 2_576 H41B H21A 3.4832 no . 2_576 H41B H21B 2.6173 no . 2_576 H41B H40B 2.7164 no . 2_566 H42A C21 3.5985 no . 2_576 H42A H21B 2.6259 no . 2_576 H42A H30 3.5103 no . 2_576 H42A H44B 3.2123 no . 1_556 H42A H45C 3.0131 no . 1_556 H42B O38 3.5519 no . 2_566 H42B C17 3.0065 no . 1_545 H42B C39 3.4608 no . 2_566 H42B H17 2.4782 no . 1_545 H42B H21B 3.1688 no . 2_576 H42B H39A 2.7887 no . 2_566 H42B H40B 3.2891 no . 2_566 H42B H44B 3.3421 no . 1_556 H44A N8 3.2021 no . 2_676 H44A C7 3.4030 no . 2_676 H44A C9 3.3826 no . 2_676 H44A H4 3.1493 no . 1_554 H44A H10 2.8896 no . 1_544 H44A H18 3.0208 no . 1_544 H44B O43 3.1947 no . 1_554 H44B C4 3.1301 no . 1_554 H44B C18 3.5927 no . 1_544 H44B C42 3.4664 no . 1_554 H44B H4 2.2799 no . 1_554 H44B H18 2.7769 no . 1_544 H44B H42A 3.2123 no . 1_554 H44B H42B 3.3421 no . 1_554 H44C C10 3.1376 no . 1_544 H44C C18 3.2023 no . 1_544 H44C H10 2.3695 no . 1_544 H44C H18 2.4036 no . 1_544 H45A C7 3.5707 no . 2_576 H45A C10 3.3305 no . 2_576 H45A C11 2.7643 no . 2_576 H45A C12 2.9118 no . 2_576 H45A H11 2.8745 no . 2_576 H45A H12 3.1058 no . 2_576 H45B C32 3.5077 no . 2_565 H45B C33 3.2503 no . 2_565 H45B C34 3.2092 no . 2_565 H45B C35 3.4143 no . 2_565 H45B H11 3.4141 no . 2_576 H45B H34 3.5691 no . 2_565 H45C O24 3.5889 no . 2_575 H45C H4 3.5889 no . 1_554 H45C H21B 3.4779 no . 2_575 H45C H22A 3.5218 no . 2_575 H45C H30 3.5435 no . 2_575 H45C H42A 3.0131 no . 1_554 H47 C47 3.2455 no . 2_576 H47 C48 3.5476 no . 2_576 H47 H39B 3.4054 no . 2_576 H47 H41A 3.5265 no . 2_576 H47 H47 2.9876 no . 2_576 H47 H52B 2.9183 no . 2_576 H47 H53B 3.4359 no . 2_676 H49 H51 3.4734 no . 2_676 H51 C26 3.0318 no . 2_676 H51 C27 3.5014 no . 2_676 H51 C49 3.5281 no . 2_676 H51 C50 3.5119 no . 2_676 H51 C53 3.5853 no . 2_676 H51 H23B 3.1261 no . 2_676 H51 H26 2.3785 no . 2_676 H51 H27 3.2683 no . 2_676 H51 H49 3.4734 no . 2_676 H51 H53B 3.1967 no . 2_676 H51 H53C 3.5120 no . 2_676 H52A C1 3.5907 no . 2_576 H52A C6 3.5227 no . 2_576 H52A H41A 2.8012 no . 2_576 H52B Pt1 2.7563 no . 2_576 H52B N8 3.5949 no . 2_576 H52B N46 3.1504 no . 2_576 H52B C1 2.8689 no . 2_576 H52B C2 3.5718 no . 2_576 H52B C6 3.2904 no . 2_576 H52B C47 3.2553 no . 2_576 H52B H6 3.3646 no . 2_576 H52B H41A 3.5148 no . 2_576 H52B H47 2.9183 no . 2_576 H53A C15 3.5083 no . 2_676 H53A C20 3.1037 no . 2_676 H53A C23 3.5155 no . 2_676 H53A H15 2.9643 no . 2_676 H53A H20A 2.9425 no . 2_676 H53A H20B 2.3861 no . 2_676 H53A H23B 2.5621 no . 2_676 H53B N46 2.7206 no . 2_676 H53B C15 3.1173 no . 2_676 H53B C47 2.8734 no . 2_676 H53B C48 3.0407 no . 2_676 H53B C49 3.0313 no . 2_676 H53B C50 2.8999 no . 2_676 H53B C51 2.7150 no . 2_676 H53B H15 2.3852 no . 2_676 H53B H20A 3.0888 no . 2_676 H53B H20B 3.3005 no . 2_676 H53B H23B 3.2521 no . 2_676 H53B H47 3.4359 no . 2_676 H53B H51 3.1967 no . 2_676 H53C N46 3.4028 no . 2_676 H53C C14 3.3159 no . 2_676 H53C C15 3.0289 no . 2_676 H53C C51 3.4276 no . 2_676 H53C H15 2.7363 no . 2_676 H53C H20B 3.3061 no . 2_676 H53C H51 3.5120 no . 2_676 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 956078'