# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_3-PtbisNHCS4 _database_code_depnum_ccdc_archive 'CCDC 847621' #TrackingRef '- Maeda-Nishioka.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C10 H14 N4 Pt S4' _chemical_formula_moiety 'C10 H14 N4 Pt S4' _chemical_formula_weight 513.58 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 22.4939(19) _cell_length_b 10.0871(8) _cell_length_c 14.7816(13) _cell_angle_alpha 90.0000 _cell_angle_beta 115.6706(19) _cell_angle_gamma 90.0000 _cell_volume 3022.9(5) _cell_formula_units_Z 8 _cell_measurement_reflns_used 6236 _cell_measurement_theta_min 4.04 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 193 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 2.257 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1952.00 _exptl_absorpt_coefficient_mu 9.789 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.412 _exptl_absorpt_correction_T_max 0.613 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 193 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 15933 _diffrn_reflns_av_R_equivalents 0.0275 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measured_fraction_theta_full 0.983 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 19 _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 3407 _reflns_number_gt 3101 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0223 _refine_ls_wR_factor_ref 0.0546 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3407 _refine_ls_number_parameters 174 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0298P)^2^+7.4133P] 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 0.005 _refine_diff_density_max 1.670 _refine_diff_density_min -1.060 _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) ; Pt Pt -1.7033 8.3905 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; 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 0.872539(6) 0.180837(13) 0.230698(9) 0.01923(6) Uani 1.0 1 d . . . S1 S 0.86354(5) 0.16193(10) 0.38274(8) 0.0302(2) Uani 1.0 1 d . . . S2 S 0.89080(5) 0.34555(11) 0.45099(7) 0.0340(3) Uani 1.0 1 d . . . S3 S 0.83864(5) 0.46767(10) 0.33291(8) 0.0366(3) Uani 1.0 1 d . . . S4 S 0.87635(4) 0.41322(10) 0.23348(6) 0.0257(2) Uani 1.0 1 d . . . N1 N 0.93473(14) -0.0882(3) 0.2905(3) 0.0259(7) Uani 1.0 1 d . . . N2 N 0.84423(13) -0.1085(3) 0.1577(3) 0.0241(7) Uani 1.0 1 d . . . N3 N 0.80720(13) 0.1264(3) 0.0155(2) 0.0224(6) Uani 1.0 1 d . . . N4 N 0.89243(14) 0.2427(3) 0.0404(3) 0.0246(7) Uani 1.0 1 d . . . C1 C 0.88226(15) -0.0173(4) 0.2257(3) 0.0208(7) Uani 1.0 1 d . . . C2 C 0.92864(19) -0.2201(4) 0.2638(3) 0.0310(9) Uani 1.0 1 d . . . C3 C 0.87209(19) -0.2329(4) 0.1809(4) 0.0331(9) Uani 1.0 1 d . . . C4 C 0.99259(18) -0.0321(5) 0.3735(3) 0.0360(10) Uani 1.0 1 d . . . C5 C 0.78149(16) -0.0914(4) 0.0665(3) 0.0283(8) Uani 1.0 1 d . . . C6 C 0.75946(15) 0.0496(4) 0.0366(3) 0.0252(8) Uani 1.0 1 d . . . C7 C 0.85987(17) 0.1867(3) 0.0885(3) 0.0208(8) Uani 1.0 1 d . . . C8 C 0.80691(18) 0.1439(4) -0.0770(3) 0.0278(8) Uani 1.0 1 d . . . C9 C 0.86031(18) 0.2164(4) -0.0613(3) 0.0292(8) Uani 1.0 1 d . . . C10 C 0.95296(19) 0.3213(4) 0.0882(4) 0.0341(10) Uani 1.0 1 d . . . H2 H 0.9589 -0.2890 0.2980 0.0372 Uiso 1.0 1 calc R . . H3 H 0.8545 -0.3125 0.1448 0.0397 Uiso 1.0 1 calc R . . H4A H 0.9784 0.0236 0.4148 0.0432 Uiso 1.0 1 calc R . . H4B H 1.0176 0.0216 0.3467 0.0432 Uiso 1.0 1 calc R . . H4C H 1.0206 -0.1041 0.4145 0.0432 Uiso 1.0 1 calc R . . H5A H 0.7463 -0.1383 0.0769 0.0340 Uiso 1.0 1 calc R . . H5B H 0.7859 -0.1351 0.0098 0.0340 Uiso 1.0 1 calc R . . H6A H 0.7167 0.0491 -0.0238 0.0302 Uiso 1.0 1 calc R . . H6B H 0.7527 0.0932 0.0914 0.0302 Uiso 1.0 1 calc R . . H8 H 0.7752 0.1111 -0.1396 0.0333 Uiso 1.0 1 calc R . . H9 H 0.8737 0.2447 -0.1109 0.0351 Uiso 1.0 1 calc R . . H10A H 0.9727 0.3069 0.1609 0.0409 Uiso 1.0 1 calc R . . H10B H 0.9424 0.4155 0.0739 0.0409 Uiso 1.0 1 calc R . . H10C H 0.9842 0.2941 0.0617 0.0409 Uiso 1.0 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.02184(9) 0.01635(9) 0.02108(9) -0.00051(4) 0.01078(6) -0.00110(5) S1 0.0413(6) 0.0278(5) 0.0285(5) -0.0001(4) 0.0217(5) 0.0002(4) S2 0.0366(6) 0.0389(6) 0.0286(5) -0.0029(4) 0.0161(5) -0.0098(5) S3 0.0433(6) 0.0284(6) 0.0450(6) 0.0065(4) 0.0255(5) -0.0053(5) S4 0.0319(5) 0.0202(5) 0.0268(5) -0.0020(3) 0.0145(4) -0.0019(4) N1 0.0321(16) 0.0234(17) 0.0257(16) 0.0056(12) 0.0159(13) 0.0039(13) N2 0.0278(15) 0.0169(15) 0.0333(16) -0.0013(11) 0.0187(13) -0.0015(13) N3 0.0256(15) 0.0208(16) 0.0224(14) 0.0013(12) 0.0119(12) -0.0006(13) N4 0.0254(14) 0.0229(17) 0.0295(16) 0.0033(12) 0.0155(12) 0.0028(13) C1 0.0243(16) 0.0210(19) 0.0216(17) 0.0011(13) 0.0143(14) 0.0040(14) C2 0.043(3) 0.024(2) 0.037(3) 0.0088(16) 0.0275(19) 0.0059(17) C3 0.048(3) 0.0144(18) 0.050(3) 0.0008(16) 0.033(2) -0.0021(18) C4 0.034(2) 0.045(3) 0.0266(19) 0.0076(18) 0.0108(16) -0.0014(18) C5 0.0273(18) 0.0234(19) 0.034(2) -0.0050(14) 0.0131(16) -0.0062(16) C6 0.0207(16) 0.0251(19) 0.0309(19) -0.0010(14) 0.0123(15) -0.0023(16) C7 0.0242(18) 0.0139(17) 0.0262(19) 0.0018(12) 0.0127(15) 0.0006(13) C8 0.033(2) 0.0246(19) 0.0255(18) 0.0052(15) 0.0129(16) -0.0011(16) C9 0.042(3) 0.028(2) 0.0253(19) 0.0127(17) 0.0216(17) 0.0084(16) C10 0.029(2) 0.029(3) 0.049(3) -0.0024(15) 0.0217(19) 0.0049(18) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution SIR97 _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 S1 2.3500(14) yes . . Pt1 S4 2.3453(11) yes . . Pt1 C1 2.016(4) yes . . Pt1 C7 1.996(5) yes . . S1 S2 2.0709(15) yes . . S2 S3 2.0411(14) yes . . S3 S4 2.0643(18) yes . . N1 C1 1.357(4) yes . . N1 C2 1.378(5) yes . . N1 C4 1.461(5) yes . . N2 C1 1.357(5) yes . . N2 C3 1.378(5) yes . . N2 C5 1.480(4) yes . . N3 C6 1.463(6) yes . . N3 C7 1.353(4) yes . . N3 C8 1.377(6) yes . . N4 C7 1.346(6) yes . . N4 C9 1.382(5) yes . . N4 C10 1.466(5) yes . . C2 C3 1.337(5) yes . . C5 C6 1.507(5) yes . . C8 C9 1.338(6) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C4 H4A 0.980 no . . C4 H4B 0.980 no . . C4 H4C 0.980 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C6 H6A 0.990 no . . C6 H6B 0.990 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 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 S1 Pt1 S4 94.70(4) yes . . . S1 Pt1 C1 90.58(12) yes . . . S1 Pt1 C7 167.79(11) yes . . . S4 Pt1 C1 171.14(12) yes . . . S4 Pt1 C7 88.64(9) yes . . . C1 Pt1 C7 87.66(14) yes . . . Pt1 S1 S2 105.27(6) yes . . . S1 S2 S3 100.60(6) yes . . . S2 S3 S4 100.78(7) yes . . . Pt1 S4 S3 104.79(6) yes . . . C1 N1 C2 111.0(3) yes . . . C1 N1 C4 125.1(3) yes . . . C2 N1 C4 123.8(3) yes . . . C1 N2 C3 111.1(3) yes . . . C1 N2 C5 129.9(3) yes . . . C3 N2 C5 118.9(3) yes . . . C6 N3 C7 122.6(4) yes . . . C6 N3 C8 126.3(3) yes . . . C7 N3 C8 111.1(4) yes . . . C7 N4 C9 110.3(3) yes . . . C7 N4 C10 125.2(4) yes . . . C9 N4 C10 124.5(4) yes . . . Pt1 C1 N1 124.9(3) yes . . . Pt1 C1 N2 130.9(3) yes . . . N1 C1 N2 104.0(3) yes . . . N1 C2 C3 107.0(4) yes . . . N2 C3 C2 106.8(4) yes . . . N2 C5 C6 116.1(3) yes . . . N3 C6 C5 112.5(3) yes . . . Pt1 C7 N3 120.2(3) yes . . . Pt1 C7 N4 134.9(3) yes . . . N3 C7 N4 104.9(4) yes . . . N3 C8 C9 106.3(3) yes . . . N4 C9 C8 107.5(4) yes . . . N1 C2 H2 126.491 no . . . C3 C2 H2 126.484 no . . . N2 C3 H3 126.594 no . . . C2 C3 H3 126.583 no . . . N1 C4 H4A 109.473 no . . . N1 C4 H4B 109.476 no . . . N1 C4 H4C 109.475 no . . . H4A C4 H4B 109.474 no . . . H4A C4 H4C 109.477 no . . . H4B C4 H4C 109.453 no . . . N2 C5 H5A 108.272 no . . . N2 C5 H5B 108.275 no . . . C6 C5 H5A 108.260 no . . . C6 C5 H5B 108.274 no . . . H5A C5 H5B 107.388 no . . . N3 C6 H6A 109.077 no . . . N3 C6 H6B 109.090 no . . . C5 C6 H6A 109.093 no . . . C5 C6 H6B 109.101 no . . . H6A C6 H6B 107.842 no . . . N3 C8 H8 126.882 no . . . C9 C8 H8 126.867 no . . . N4 C9 H9 126.237 no . . . C8 C9 H9 126.243 no . . . N4 C10 H10A 109.471 no . . . N4 C10 H10B 109.469 no . . . N4 C10 H10C 109.462 no . . . H10A C10 H10B 109.481 no . . . H10A C10 H10C 109.474 no . . . H10B C10 H10C 109.471 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 S1 Pt1 S4 S3 -18.76(4) no . . . . S4 Pt1 S1 S2 -15.85(5) no . . . . S1 Pt1 C1 N1 -67.5(3) no . . . . S1 Pt1 C1 N2 118.3(4) no . . . . C1 Pt1 S1 S2 157.04(9) no . . . . S4 Pt1 C7 N3 -124.4(3) no . . . . S4 Pt1 C7 N4 53.8(3) no . . . . C7 Pt1 S4 S3 149.48(11) no . . . . C1 Pt1 C7 N3 63.7(3) no . . . . C1 Pt1 C7 N4 -118.1(3) no . . . . C7 Pt1 C1 N1 124.6(4) no . . . . C7 Pt1 C1 N2 -49.6(4) no . . . . Pt1 S1 S2 S3 45.93(7) no . . . . S1 S2 S3 S4 -59.30(7) no . . . . S2 S3 S4 Pt1 48.22(6) no . . . . C1 N1 C2 C3 0.5(5) no . . . . C2 N1 C1 Pt1 -176.4(4) no . . . . C2 N1 C1 N2 -0.9(5) no . . . . C4 N1 C1 Pt1 -0.5(6) no . . . . C4 N1 C1 N2 175.0(4) no . . . . C4 N1 C2 C3 -175.4(4) no . . . . C1 N2 C3 C2 -0.6(6) no . . . . C3 N2 C1 Pt1 176.0(4) no . . . . C3 N2 C1 N1 0.9(5) no . . . . C1 N2 C5 C6 7.8(7) no . . . . C5 N2 C1 Pt1 -2.5(7) no . . . . C5 N2 C1 N1 -177.6(4) no . . . . C3 N2 C5 C6 -170.6(4) no . . . . C5 N2 C3 C2 178.1(4) no . . . . C6 N3 C7 Pt1 -3.1(5) no . . . . C6 N3 C7 N4 178.2(3) no . . . . C7 N3 C6 C5 -84.2(4) no . . . . C6 N3 C8 C9 -177.9(3) no . . . . C8 N3 C6 C5 93.4(4) no . . . . C7 N3 C8 C9 -0.0(4) no . . . . C8 N3 C7 Pt1 178.9(3) no . . . . C8 N3 C7 N4 0.2(4) no . . . . C7 N4 C9 C8 0.4(4) no . . . . C9 N4 C7 Pt1 -178.8(3) no . . . . C9 N4 C7 N3 -0.4(4) no . . . . C10 N4 C7 Pt1 0.8(6) no . . . . C10 N4 C7 N3 179.2(3) no . . . . C10 N4 C9 C8 -179.2(3) no . . . . N1 C2 C3 N2 0.0(6) no . . . . N2 C5 C6 N3 60.4(5) no . . . . N3 C8 C9 N4 -0.2(4) 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 Pt1 C4 3.380(4) no . . Pt1 C6 3.183(3) no . . S1 N1 3.561(4) no . . S1 C4 3.553(5) no . . S4 N4 3.483(4) no . . S4 C10 3.413(6) no . . N1 C5 3.600(4) no . . N2 N3 3.034(5) no . . N2 C4 3.561(4) no . . N2 C7 3.217(5) no . . N3 C1 3.172(5) no . . N3 C10 3.566(5) no . . N4 C6 3.550(5) no . . C1 C6 3.034(4) no . . C2 C5 3.576(5) no . . C3 C4 3.587(5) no . . C5 C7 3.253(5) no . . C5 C8 3.393(6) no . . C6 C9 3.594(7) no . . S1 C8 3.486(5) no . 4_555 S3 C6 3.600(5) no . 6_655 S3 C9 3.490(4) no . 4_565 N1 C4 3.507(7) no . 2_755 N1 C9 3.529(6) no . 4_555 N3 N3 3.469(5) no . 7_655 N3 C6 3.539(5) no . 7_655 C2 C2 3.408(7) no . 2_755 C2 C9 3.534(8) no . 4_555 C4 N1 3.507(7) no . 2_755 C6 S3 3.600(5) no . 6_645 C6 N3 3.539(5) no . 7_655 C6 C8 3.594(6) no . 7_655 C8 S1 3.486(5) no . 4_554 C8 C6 3.594(6) no . 7_655 C9 S3 3.490(4) no . 4_564 C9 N1 3.529(6) no . 4_554 C9 C2 3.534(8) no . 4_554 Pt1 H4A 3.1591 no . . Pt1 H4B 3.3640 no . . Pt1 H6B 2.7353 no . . Pt1 H10A 3.1258 no . . S1 H4A 2.7908 no . . S4 H10A 3.0022 no . . S4 H10B 3.2885 no . . N1 H3 3.1059 no . . N2 H2 3.1037 no . . N2 H6A 3.3599 no . . N2 H6B 2.7551 no . . N3 H5A 3.3023 no . . N3 H5B 2.6753 no . . N3 H9 3.0952 no . . N4 H8 3.1178 no . . C1 H2 3.1663 no . . C1 H3 3.1682 no . . C1 H4A 2.7248 no . . C1 H4B 2.8111 no . . C1 H4C 3.2731 no . . C1 H5A 3.1391 no . . C1 H5B 3.2098 no . . C1 H6B 2.9440 no . . C2 H4A 3.1799 no . . C2 H4B 3.0540 no . . C2 H4C 2.5725 no . . C3 H5A 2.7406 no . . C3 H5B 2.6230 no . . C4 H2 2.7925 no . . C5 H3 2.7139 no . . C6 H8 2.8446 no . . C7 H6A 3.2292 no . . C7 H6B 2.6073 no . . C7 H8 3.1646 no . . C7 H9 3.1504 no . . C7 H10A 2.5892 no . . C7 H10B 3.0283 no . . C7 H10C 3.1798 no . . C8 H5B 3.2117 no . . C8 H6A 2.6531 no . . C8 H6B 3.2535 no . . C9 H10A 3.2891 no . . C9 H10B 2.8703 no . . C9 H10C 2.7013 no . . C10 H9 2.8093 no . . H2 H3 2.4678 no . . H2 H4A 3.5297 no . . H2 H4B 3.3547 no . . H2 H4C 2.5102 no . . H3 H5A 2.8106 no . . H3 H5B 2.6264 no . . H5A H6A 2.3181 no . . H5A H6B 2.3438 no . . H5B H6A 2.3356 no . . H5B H6B 2.8463 no . . H5B H8 3.2613 no . . H6A H8 2.6460 no . . H8 H9 2.4695 no . . H9 H10B 3.0266 no . . H9 H10C 2.7284 no . . Pt1 H4B 3.5273 no . 2_755 Pt1 H10A 3.3865 no . 2_755 Pt1 H10C 3.5406 no . 2_755 S1 H4C 3.0573 no . 3_756 S1 H5A 3.4347 no . 6_655 S1 H5B 3.0800 no . 4_555 S1 H8 3.3281 no . 4_555 S1 H10C 3.4270 no . 2_755 S2 H3 3.3190 no . 4_555 S2 H4C 3.2287 no . 3_756 S2 H5A 2.9336 no . 6_655 S2 H5B 3.5498 no . 4_555 S2 H10B 2.9376 no . 4_565 S2 H10C 2.9441 no . 2_755 S3 H5A 2.9630 no . 6_655 S3 H6B 3.0102 no . 6_655 S3 H8 3.0018 no . 7_655 S3 H9 3.0266 no . 4_565 S3 H10B 3.5101 no . 4_565 S4 H2 3.4421 no . 1_565 S4 H3 3.0093 no . 1_565 S4 H6A 2.9169 no . 7_655 S4 H8 3.0825 no . 7_655 S4 H10A 3.2440 no . 2_755 S4 H10C 3.4955 no . 2_755 N1 H4B 2.8932 no . 2_755 N1 H4C 3.5859 no . 2_755 N1 H9 2.8695 no . 4_555 N2 H4B 3.4003 no . 2_755 N2 H9 3.4725 no . 4_555 N3 H6A 3.3287 no . 7_655 N3 H6B 3.2360 no . 7_655 N4 H4A 3.4781 no . 2_755 N4 H4B 2.9880 no . 2_755 N4 H6A 3.1580 no . 7_655 N4 H6B 3.4175 no . 7_655 C1 H4B 2.9088 no . 2_755 C1 H9 3.3959 no . 4_555 C2 H2 3.1174 no . 2_755 C2 H4B 3.4335 no . 2_755 C2 H4C 3.4978 no . 2_755 C2 H9 2.6451 no . 4_555 C3 H4C 3.5293 no . 2_755 C3 H9 3.0639 no . 4_555 C4 H4A 2.9085 no . 3_756 C4 H4B 3.2072 no . 2_755 C4 H4C 3.5500 no . 3_756 C4 H9 3.5125 no . 4_555 C4 H10A 3.5923 no . 2_755 C4 H10C 3.4038 no . 2_755 C5 H3 3.4315 no . 7_645 C5 H5A 3.3418 no . 7_645 C5 H5B 3.1148 no . 7_645 C7 H4B 2.9999 no . 2_755 C7 H6A 3.0914 no . 7_655 C7 H6B 3.5466 no . 7_655 C8 H6A 3.5753 no . 7_655 C8 H6B 2.9374 no . 7_655 C9 H6A 3.4734 no . 7_655 C9 H6B 3.0600 no . 7_655 C10 H4A 3.3858 no . 2_755 C10 H4B 3.1544 no . 2_755 C10 H10A 3.3462 no . 2_755 H2 S4 3.4421 no . 1_545 H2 C2 3.1174 no . 2_755 H2 H2 2.7750 no . 2_755 H2 H9 2.8144 no . 4_555 H3 S2 3.3190 no . 4_554 H3 S4 3.0093 no . 1_545 H3 C5 3.4315 no . 7_645 H3 H5A 3.1127 no . 7_645 H3 H5B 3.0372 no . 7_645 H3 H6A 2.9957 no . 7_645 H3 H9 3.5122 no . 4_555 H4A N4 3.4781 no . 2_755 H4A C4 2.9085 no . 3_756 H4A C10 3.3858 no . 2_755 H4A H4A 2.3221 no . 3_756 H4A H4B 3.5176 no . 3_756 H4A H4C 2.6408 no . 3_756 H4A H9 3.4987 no . 4_555 H4A H10A 3.4196 no . 2_755 H4A H10C 2.8319 no . 2_755 H4B Pt1 3.5273 no . 2_755 H4B N1 2.8932 no . 2_755 H4B N2 3.4003 no . 2_755 H4B N4 2.9880 no . 2_755 H4B C1 2.9088 no . 2_755 H4B C2 3.4335 no . 2_755 H4B C4 3.2072 no . 2_755 H4B C7 2.9999 no . 2_755 H4B C10 3.1544 no . 2_755 H4B H4A 3.5176 no . 3_756 H4B H4B 2.6137 no . 2_755 H4B H10A 2.8911 no . 2_755 H4B H10C 3.0717 no . 2_755 H4C S1 3.0573 no . 3_756 H4C S2 3.2287 no . 3_756 H4C N1 3.5859 no . 2_755 H4C C2 3.4978 no . 2_755 H4C C3 3.5293 no . 2_755 H4C C4 3.5500 no . 3_756 H4C H4A 2.6408 no . 3_756 H4C H9 3.4631 no . 4_555 H4C H10C 3.2590 no . 4_555 H5A S1 3.4347 no . 6_645 H5A S2 2.9336 no . 6_645 H5A S3 2.9630 no . 6_645 H5A C5 3.3418 no . 7_645 H5A H3 3.1127 no . 7_645 H5A H5A 3.2551 no . 7_645 H5A H5B 2.5659 no . 7_645 H5B S1 3.0800 no . 4_554 H5B S2 3.5498 no . 4_554 H5B C5 3.1148 no . 7_645 H5B H3 3.0372 no . 7_645 H5B H5A 2.5659 no . 7_645 H5B H5B 2.7684 no . 7_645 H6A S4 2.9169 no . 7_655 H6A N3 3.3287 no . 7_655 H6A N4 3.1580 no . 7_655 H6A C7 3.0914 no . 7_655 H6A C8 3.5753 no . 7_655 H6A C9 3.4734 no . 7_655 H6A H3 2.9957 no . 7_645 H6A H10B 3.3448 no . 7_655 H6B S3 3.0102 no . 6_645 H6B N3 3.2360 no . 7_655 H6B N4 3.4175 no . 7_655 H6B C7 3.5466 no . 7_655 H6B C8 2.9374 no . 7_655 H6B C9 3.0600 no . 7_655 H6B H8 3.1914 no . 7_655 H6B H9 3.3981 no . 7_655 H8 S1 3.3282 no . 4_554 H8 S3 3.0018 no . 7_655 H8 S4 3.0825 no . 7_655 H8 H6B 3.1914 no . 7_655 H9 S3 3.0266 no . 4_564 H9 N1 2.8695 no . 4_554 H9 N2 3.4725 no . 4_554 H9 C1 3.3959 no . 4_554 H9 C2 2.6451 no . 4_554 H9 C3 3.0639 no . 4_554 H9 C4 3.5125 no . 4_554 H9 H2 2.8144 no . 4_554 H9 H3 3.5122 no . 4_554 H9 H4A 3.4987 no . 4_554 H9 H4C 3.4631 no . 4_554 H9 H6B 3.3981 no . 7_655 H10A Pt1 3.3865 no . 2_755 H10A S4 3.2440 no . 2_755 H10A C4 3.5923 no . 2_755 H10A C10 3.3462 no . 2_755 H10A H4A 3.4196 no . 2_755 H10A H4B 2.8911 no . 2_755 H10A H10A 2.3752 no . 2_755 H10B S2 2.9376 no . 4_564 H10B S3 3.5101 no . 4_564 H10B H6A 3.3448 no . 7_655 H10C Pt1 3.5406 no . 2_755 H10C S1 3.4270 no . 2_755 H10C S2 2.9441 no . 2_755 H10C S4 3.4955 no . 2_755 H10C C4 3.4038 no . 2_755 H10C H4A 2.8319 no . 2_755 H10C H4B 3.0717 no . 2_755 H10C H4C 3.2590 no . 4_554 #============================================================================== data_4-Pt2SSO3 _database_code_depnum_ccdc_archive 'CCDC 847622' #TrackingRef '- Maeda-Nishioka.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C20 H32 N8 O8 Pt2 S4' _chemical_formula_moiety 'C20 H32 N8 O8 Pt2 S4' _chemical_formula_weight 1030.94 _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 11.7597(3) _cell_length_b 11.7996(10) _cell_length_c 12.3921(3) _cell_angle_alpha 76.311(14) _cell_angle_beta 82.238(14) _cell_angle_gamma 63.793(8) _cell_volume 1498.02(14) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3882 _cell_measurement_theta_min 4.13 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 190 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.080 _exptl_crystal_density_diffrn 2.285 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 984.00 _exptl_absorpt_coefficient_mu 9.628 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.353 _exptl_absorpt_correction_T_max 0.463 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 190 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 18109 _diffrn_reflns_av_R_equivalents 0.0315 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measured_fraction_theta_full 0.986 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 9 _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 6787 _reflns_number_gt 6111 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0374 _refine_ls_wR_factor_ref 0.0678 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6787 _refine_ls_number_parameters 394 _refine_ls_goodness_of_fit_ref 1.158 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0131P)^2^+10.4353P] 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 0.001 _refine_diff_density_max 1.570 _refine_diff_density_min -1.300 _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) ; S S 0.1246 0.1234 ; 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 0.15043(2) -0.10017(2) 0.326225(17) 0.01736(6) Uani 1.0 1 d . . . Pt2 Pt 0.23508(2) 0.13627(2) 0.280884(17) 0.01773(6) Uani 1.0 1 d . . . S1 S 0.04394(13) 0.11798(14) 0.34292(11) 0.0178(3) Uani 1.0 1 d . . . S2 S -0.08405(15) 0.22583(16) 0.21157(13) 0.0257(4) Uani 1.0 1 d . . . S3 S 0.31954(14) -0.07601(14) 0.38518(11) 0.0186(3) Uani 1.0 1 d . . . S4 S 0.48454(16) -0.18561(17) 0.29628(15) 0.0319(4) Uani 1.0 1 d . . . O1 O -0.0137(6) 0.1978(6) 0.1099(4) 0.0557(17) Uani 1.0 1 d . . . O2 O -0.1261(5) 0.3587(5) 0.2203(4) 0.0349(12) Uani 1.0 1 d . . . O3 O -0.1826(6) 0.1826(6) 0.2385(6) 0.0575(17) Uani 1.0 1 d . . . O4 O 0.4502(6) -0.1575(6) 0.1827(5) 0.0555(17) Uani 1.0 1 d . . . O5 O 0.5757(5) -0.1403(6) 0.3115(6) 0.0536(16) Uani 1.0 1 d . . . O6 O 0.5159(5) -0.3178(5) 0.3508(5) 0.0477(15) Uani 1.0 1 d . . . O7 O -0.3911(7) 0.5216(8) 0.1682(7) 0.081(3) Uani 1.0 1 d . . . O8 O -0.4523(16) 0.5378(15) -0.0301(13) 0.091(8) Uani 0.53(3) 1 d . . . O9 O -0.1950(18) 0.617(2) 0.323(3) 0.158(17) Uani 0.46(3) 1 d . . . N1 N 0.0331(5) -0.1294(5) 0.1494(4) 0.0214(11) Uani 1.0 1 d . . . N2 N -0.0994(5) -0.1072(5) 0.2885(4) 0.0222(11) Uani 1.0 1 d . . . N3 N 0.2717(5) -0.3472(5) 0.2365(5) 0.0243(11) Uani 1.0 1 d . . . N4 N 0.2877(6) -0.3823(5) 0.4134(5) 0.0265(12) Uani 1.0 1 d . . . N5 N 0.4221(5) 0.1482(6) 0.1063(5) 0.0250(12) Uani 1.0 1 d . . . N6 N 0.4898(5) 0.1522(5) 0.2563(5) 0.0244(11) Uani 1.0 1 d . . . N7 N 0.1709(6) 0.3659(6) 0.0880(5) 0.0310(13) Uani 1.0 1 d . . . N8 N 0.0939(6) 0.4210(6) 0.2450(5) 0.0324(13) Uani 1.0 1 d . . . C1 C 0.0144(6) -0.1110(6) 0.2551(5) 0.0210(12) Uani 1.0 1 d . . . C2 C -0.0721(7) -0.1346(6) 0.1164(5) 0.0268(14) Uani 1.0 1 d . . . C3 C -0.1558(7) -0.1201(7) 0.2028(6) 0.0271(14) Uani 1.0 1 d . . . C4 C -0.1603(7) -0.0843(8) 0.3955(6) 0.0336(16) Uani 1.0 1 d . . . C5 C 0.1534(6) -0.1507(7) 0.0887(5) 0.0256(14) Uani 1.0 1 d . . . C6 C 0.2521(7) -0.2900(7) 0.1173(6) 0.0314(15) Uani 1.0 1 d . . . C7 C 0.2444(6) -0.2869(6) 0.3240(5) 0.0239(13) Uani 1.0 1 d . . . C8 C 0.3348(8) -0.4803(7) 0.2735(7) 0.0368(17) Uani 1.0 1 d . . . C9 C 0.3439(8) -0.5012(7) 0.3836(7) 0.0388(17) Uani 1.0 1 d . . . C10 C 0.2812(8) -0.3629(8) 0.5270(6) 0.0370(17) Uani 1.0 1 d . . . C11 C 0.3969(6) 0.1416(6) 0.2160(5) 0.0212(12) Uani 1.0 1 d . . . C12 C 0.5352(7) 0.1604(8) 0.0778(6) 0.0384(18) Uani 1.0 1 d . . . C13 C 0.5780(7) 0.1638(8) 0.1719(6) 0.0367(17) Uani 1.0 1 d . . . C14 C 0.5024(8) 0.1445(8) 0.3733(6) 0.0359(17) Uani 1.0 1 d . . . C15 C 0.3325(7) 0.1595(8) 0.0305(6) 0.0330(16) Uani 1.0 1 d . . . C16 C 0.2356(8) 0.2969(8) -0.0030(6) 0.0368(17) Uani 1.0 1 d . . . C17 C 0.1601(6) 0.3176(7) 0.1982(6) 0.0255(14) Uani 1.0 1 d . . . C18 C 0.1113(8) 0.4996(8) 0.0683(7) 0.043(2) Uani 1.0 1 d . . . C19 C 0.0616(8) 0.5332(8) 0.1657(8) 0.0430(19) Uani 1.0 1 d . . . C20 C 0.0602(9) 0.4173(8) 0.3621(7) 0.049(3) Uani 1.0 1 d . . . H2 H -0.0829 -0.1462 0.0458 0.0322 Uiso 1.0 1 calc R . . H3 H -0.2375 -0.1188 0.2052 0.0326 Uiso 1.0 1 calc R . . H4A H -0.1991 0.0084 0.3948 0.0404 Uiso 1.0 1 calc R . . H4B H -0.0971 -0.1294 0.4532 0.0404 Uiso 1.0 1 calc R . . H4C H -0.2260 -0.1164 0.4112 0.0404 Uiso 1.0 1 calc R . . H5A H 0.1867 -0.0934 0.1059 0.0307 Uiso 1.0 1 calc R . . H5B H 0.1390 -0.1273 0.0080 0.0307 Uiso 1.0 1 calc R . . H6A H 0.2272 -0.3437 0.0838 0.0376 Uiso 1.0 1 calc R . . H6B H 0.3342 -0.2947 0.0817 0.0376 Uiso 1.0 1 calc R . . H8 H 0.3656 -0.5439 0.2290 0.0441 Uiso 1.0 1 calc R . . H9 H 0.3818 -0.5826 0.4321 0.0465 Uiso 1.0 1 calc R . . H10A H 0.1975 -0.2961 0.5422 0.0444 Uiso 1.0 1 calc R . . H10B H 0.3469 -0.3360 0.5350 0.0444 Uiso 1.0 1 calc R . . H10C H 0.2949 -0.4438 0.5796 0.0444 Uiso 1.0 1 calc R . . H12 H 0.5747 0.1655 0.0058 0.0461 Uiso 1.0 1 calc R . . H13 H 0.6530 0.1724 0.1794 0.0440 Uiso 1.0 1 calc R . . H14A H 0.5425 0.0538 0.4107 0.0431 Uiso 1.0 1 calc R . . H14B H 0.4183 0.1868 0.4076 0.0431 Uiso 1.0 1 calc R . . H14C H 0.5549 0.1876 0.3803 0.0431 Uiso 1.0 1 calc R . . H15A H 0.2884 0.1049 0.0664 0.0396 Uiso 1.0 1 calc R . . H15B H 0.3789 0.1276 -0.0369 0.0396 Uiso 1.0 1 calc R . . H16A H 0.2783 0.3461 -0.0535 0.0442 Uiso 1.0 1 calc R . . H16B H 0.1704 0.2970 -0.0459 0.0442 Uiso 1.0 1 calc R . . H18 H 0.1067 0.5565 -0.0012 0.0518 Uiso 1.0 1 calc R . . H19 H 0.0131 0.6184 0.1781 0.0516 Uiso 1.0 1 calc R . . H20A H 0.1289 0.3457 0.4060 0.0591 Uiso 1.0 1 calc R . . H20B H -0.0179 0.4050 0.3789 0.0591 Uiso 1.0 1 calc R . . H20C H 0.0469 0.4986 0.3806 0.0591 Uiso 1.0 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.01603(12) 0.01765(12) 0.01866(11) -0.00721(9) -0.00067(8) -0.00395(8) Pt2 0.01602(12) 0.01777(12) 0.01958(11) -0.00760(9) -0.00239(8) -0.00221(8) S1 0.0150(7) 0.0185(7) 0.0185(6) -0.0057(6) -0.0021(5) -0.0035(6) S2 0.0230(8) 0.0246(8) 0.0277(8) -0.0075(7) -0.0092(6) -0.0024(6) S3 0.0162(7) 0.0194(8) 0.0191(6) -0.0065(6) -0.0018(6) -0.0034(6) S4 0.0246(9) 0.0249(9) 0.0422(9) -0.0094(7) 0.0112(7) -0.0086(7) O1 0.058(4) 0.062(4) 0.024(3) -0.000(4) -0.012(3) -0.014(3) O2 0.034(3) 0.020(3) 0.041(3) -0.002(2) -0.013(3) -0.001(2) O3 0.035(4) 0.045(4) 0.093(5) -0.022(3) -0.035(4) 0.015(4) O4 0.060(4) 0.060(4) 0.039(3) -0.019(4) 0.021(3) -0.020(3) O5 0.020(3) 0.044(4) 0.097(5) -0.015(3) 0.010(3) -0.018(4) O6 0.031(3) 0.020(3) 0.078(4) -0.004(3) 0.013(3) -0.005(3) O7 0.043(4) 0.075(6) 0.123(7) -0.008(4) -0.006(4) -0.047(5) O8 0.105(15) 0.064(11) 0.091(12) -0.020(9) 0.013(9) -0.034(9) O9 0.045(13) 0.077(17) 0.31(4) -0.025(11) -0.008(16) 0.040(18) N1 0.026(3) 0.021(3) 0.017(3) -0.009(3) -0.002(2) -0.0046(19) N2 0.018(3) 0.023(3) 0.023(3) -0.008(3) -0.001(2) -0.003(2) N3 0.023(3) 0.019(3) 0.031(3) -0.009(3) 0.007(3) -0.012(3) N4 0.028(3) 0.015(3) 0.035(3) -0.009(3) -0.001(3) -0.002(3) N5 0.021(3) 0.034(4) 0.026(3) -0.019(3) 0.002(2) -0.005(3) N6 0.015(3) 0.026(3) 0.032(3) -0.009(3) -0.006(2) -0.003(3) N7 0.032(4) 0.032(4) 0.032(3) -0.020(3) -0.012(3) 0.008(3) N8 0.033(4) 0.015(3) 0.045(4) -0.009(3) -0.003(3) -0.000(3) C1 0.023(4) 0.018(3) 0.021(3) -0.008(3) -0.003(3) -0.004(3) C2 0.033(4) 0.023(4) 0.026(3) -0.012(3) -0.009(3) -0.002(3) C3 0.022(4) 0.031(4) 0.032(4) -0.013(3) -0.003(3) -0.009(3) C4 0.026(4) 0.051(5) 0.029(4) -0.019(4) 0.005(3) -0.015(4) C5 0.029(4) 0.028(4) 0.020(3) -0.014(3) 0.007(3) -0.005(3) C6 0.036(4) 0.033(4) 0.031(4) -0.021(4) 0.013(3) -0.012(3) C7 0.024(4) 0.023(4) 0.027(3) -0.012(3) 0.001(3) -0.005(3) C8 0.038(5) 0.020(4) 0.049(5) -0.010(4) 0.005(4) -0.012(3) C9 0.041(5) 0.022(4) 0.049(5) -0.012(4) 0.005(4) -0.006(4) C10 0.040(5) 0.035(5) 0.030(4) -0.014(4) -0.006(3) 0.005(3) C11 0.016(3) 0.017(3) 0.029(3) -0.006(3) -0.006(3) -0.001(3) C12 0.029(4) 0.055(5) 0.041(4) -0.029(4) 0.001(3) -0.004(4) C13 0.022(4) 0.046(5) 0.049(4) -0.024(4) -0.004(3) -0.002(4) C14 0.040(5) 0.033(4) 0.036(4) -0.014(4) -0.018(4) -0.003(3) C15 0.038(4) 0.048(5) 0.022(3) -0.028(4) 0.002(3) -0.005(3) C16 0.041(5) 0.047(5) 0.028(4) -0.028(4) -0.008(3) 0.004(3) C17 0.021(4) 0.024(4) 0.033(4) -0.013(3) -0.005(3) 0.000(3) C18 0.047(5) 0.029(4) 0.056(5) -0.025(4) -0.029(4) 0.020(4) C19 0.040(5) 0.020(4) 0.069(6) -0.013(4) -0.014(4) -0.002(4) C20 0.060(6) 0.031(5) 0.059(5) -0.021(5) 0.014(5) -0.020(4) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _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 S1 2.3605(16) yes . . Pt1 S3 2.358(2) yes . . Pt1 C1 1.991(8) yes . . Pt1 C7 1.987(7) yes . . Pt2 S1 2.3607(17) yes . . Pt2 S3 2.3555(14) yes . . Pt2 C11 1.985(7) yes . . Pt2 C17 1.986(6) yes . . S1 S2 2.127(2) yes . . S2 O1 1.434(6) yes . . S2 O2 1.447(6) yes . . S2 O3 1.433(8) yes . . S3 S4 2.129(2) yes . . S4 O4 1.438(6) yes . . S4 O5 1.442(8) yes . . S4 O6 1.444(6) yes . . O8 O8 1.72(3) yes . 2_465 N1 C1 1.351(8) yes . . N1 C2 1.384(11) yes . . N1 C5 1.456(9) yes . . N2 C1 1.331(9) yes . . N2 C3 1.395(11) yes . . N2 C4 1.445(8) yes . . N3 C6 1.474(8) yes . . N3 C7 1.362(10) yes . . N3 C8 1.396(9) yes . . N4 C7 1.345(8) yes . . N4 C9 1.379(10) yes . . N4 C10 1.465(10) yes . . N5 C11 1.344(8) yes . . N5 C12 1.390(11) yes . . N5 C15 1.448(11) yes . . N6 C11 1.325(10) yes . . N6 C13 1.397(9) yes . . N6 C14 1.454(10) yes . . N7 C16 1.473(10) yes . . N7 C17 1.361(8) yes . . N7 C18 1.389(10) yes . . N8 C17 1.344(9) yes . . N8 C19 1.379(9) yes . . N8 C20 1.447(11) yes . . C2 C3 1.342(9) yes . . C5 C6 1.524(9) yes . . C8 C9 1.338(12) yes . . C12 C13 1.346(13) yes . . C15 C16 1.509(10) yes . . C18 C19 1.337(13) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C4 H4A 0.980 no . . C4 H4B 0.980 no . . C4 H4C 0.980 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C6 H6A 0.990 no . . C6 H6B 0.990 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15A 0.990 no . . C15 H15B 0.990 no . . C16 H16A 0.990 no . . C16 H16B 0.990 no . . C18 H18 0.950 no . . C19 H19 0.950 no . . C20 H20A 0.980 no . . C20 H20B 0.980 no . . C20 H20C 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 S1 Pt1 S3 80.82(6) yes . . . S1 Pt1 C1 98.50(17) yes . . . S1 Pt1 C7 175.62(19) yes . . . S3 Pt1 C1 172.00(17) yes . . . S3 Pt1 C7 96.5(3) yes . . . C1 Pt1 C7 84.7(3) yes . . . S1 Pt2 S3 80.87(6) yes . . . S1 Pt2 C11 173.8(3) yes . . . S1 Pt2 C17 97.9(3) yes . . . S3 Pt2 C11 98.17(16) yes . . . S3 Pt2 C17 177.78(19) yes . . . C11 Pt2 C17 83.2(3) yes . . . Pt1 S1 Pt2 87.45(5) yes . . . Pt1 S1 S2 109.95(10) yes . . . Pt2 S1 S2 106.07(8) yes . . . S1 S2 O1 107.0(3) yes . . . S1 S2 O2 104.3(3) yes . . . S1 S2 O3 103.7(3) yes . . . O1 S2 O2 112.6(4) yes . . . O1 S2 O3 115.0(5) yes . . . O2 S2 O3 113.0(4) yes . . . Pt1 S3 Pt2 87.63(5) yes . . . Pt1 S3 S4 106.09(10) yes . . . Pt2 S3 S4 107.14(8) yes . . . S3 S4 O4 106.9(3) yes . . . S3 S4 O5 103.6(3) yes . . . S3 S4 O6 104.4(3) yes . . . O4 S4 O5 113.8(5) yes . . . O4 S4 O6 113.3(5) yes . . . O5 S4 O6 113.8(4) yes . . . C1 N1 C2 109.9(6) yes . . . C1 N1 C5 121.7(7) yes . . . C2 N1 C5 128.2(6) yes . . . C1 N2 C3 110.4(6) yes . . . C1 N2 C4 125.1(7) yes . . . C3 N2 C4 124.3(7) yes . . . C6 N3 C7 128.9(6) yes . . . C6 N3 C8 121.3(6) yes . . . C7 N3 C8 109.6(6) yes . . . C7 N4 C9 111.1(6) yes . . . C7 N4 C10 124.8(6) yes . . . C9 N4 C10 124.1(6) yes . . . C11 N5 C12 110.0(7) yes . . . C11 N5 C15 122.8(6) yes . . . C12 N5 C15 126.7(6) yes . . . C11 N6 C13 110.6(6) yes . . . C11 N6 C14 124.6(6) yes . . . C13 N6 C14 124.7(7) yes . . . C16 N7 C17 129.3(6) yes . . . C16 N7 C18 120.9(6) yes . . . C17 N7 C18 109.7(6) yes . . . C17 N8 C19 110.6(6) yes . . . C17 N8 C20 125.4(6) yes . . . C19 N8 C20 124.0(7) yes . . . Pt1 C1 N1 119.2(5) yes . . . Pt1 C1 N2 134.7(5) yes . . . N1 C1 N2 106.1(7) yes . . . N1 C2 C3 107.1(7) yes . . . N2 C3 C2 106.4(7) yes . . . N1 C5 C6 112.7(6) yes . . . N3 C6 C5 116.4(6) yes . . . Pt1 C7 N3 128.9(4) yes . . . Pt1 C7 N4 125.7(5) yes . . . N3 C7 N4 105.2(6) yes . . . N3 C8 C9 107.1(7) yes . . . N4 C9 C8 107.0(6) yes . . . Pt2 C11 N5 119.6(6) yes . . . Pt2 C11 N6 133.6(5) yes . . . N5 C11 N6 106.4(6) yes . . . N5 C12 C13 106.8(7) yes . . . N6 C13 C12 106.2(8) yes . . . N5 C15 C16 111.9(8) yes . . . N7 C16 C15 116.3(6) yes . . . Pt2 C17 N7 129.5(5) yes . . . Pt2 C17 N8 124.9(5) yes . . . N7 C17 N8 105.4(6) yes . . . N7 C18 C19 107.0(7) yes . . . N8 C19 C18 107.3(7) yes . . . N1 C2 H2 126.459 no . . . C3 C2 H2 126.467 no . . . N2 C3 H3 126.782 no . . . C2 C3 H3 126.771 no . . . N2 C4 H4A 109.471 no . . . N2 C4 H4B 109.464 no . . . N2 C4 H4C 109.473 no . . . H4A C4 H4B 109.476 no . . . H4A C4 H4C 109.470 no . . . H4B C4 H4C 109.473 no . . . N1 C5 H5A 109.063 no . . . N1 C5 H5B 109.063 no . . . C6 C5 H5A 109.053 no . . . C6 C5 H5B 109.063 no . . . H5A C5 H5B 107.820 no . . . N3 C6 H6A 108.194 no . . . N3 C6 H6B 108.198 no . . . C5 C6 H6A 108.187 no . . . C5 C6 H6B 108.189 no . . . H6A C6 H6B 107.347 no . . . N3 C8 H8 126.461 no . . . C9 C8 H8 126.458 no . . . N4 C9 H9 126.507 no . . . C8 C9 H9 126.507 no . . . N4 C10 H10A 109.473 no . . . N4 C10 H10B 109.475 no . . . N4 C10 H10C 109.469 no . . . H10A C10 H10B 109.464 no . . . H10A C10 H10C 109.473 no . . . H10B C10 H10C 109.474 no . . . N5 C12 H12 126.600 no . . . C13 C12 H12 126.595 no . . . N6 C13 H13 126.927 no . . . C12 C13 H13 126.919 no . . . N6 C14 H14A 109.468 no . . . N6 C14 H14B 109.463 no . . . N6 C14 H14C 109.471 no . . . H14A C14 H14B 109.472 no . . . H14A C14 H14C 109.476 no . . . H14B C14 H14C 109.478 no . . . N5 C15 H15A 109.230 no . . . N5 C15 H15B 109.229 no . . . C16 C15 H15A 109.230 no . . . C16 C15 H15B 109.235 no . . . H15A C15 H15B 107.916 no . . . N7 C16 H16A 108.212 no . . . N7 C16 H16B 108.213 no . . . C15 C16 H16A 108.207 no . . . C15 C16 H16B 108.210 no . . . H16A C16 H16B 107.350 no . . . N7 C18 H18 126.498 no . . . C19 C18 H18 126.507 no . . . N8 C19 H19 126.367 no . . . C18 C19 H19 126.382 no . . . N8 C20 H20A 109.473 no . . . N8 C20 H20B 109.475 no . . . N8 C20 H20C 109.468 no . . . H20A C20 H20B 109.474 no . . . H20A C20 H20C 109.468 no . . . H20B C20 H20C 109.470 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 S1 Pt1 S3 Pt2 -35.36(5) no . . . . S1 Pt1 S3 S4 -142.51(6) no . . . . S3 Pt1 S1 Pt2 35.27(5) no . . . . S3 Pt1 S1 S2 141.45(7) no . . . . S1 Pt1 C1 N1 113.2(4) no . . . . S1 Pt1 C1 N2 -68.7(6) no . . . . C1 Pt1 S1 Pt2 -136.67(17) no . . . . C1 Pt1 S1 S2 -30.49(18) no . . . . S3 Pt1 C7 N3 -118.1(6) no . . . . S3 Pt1 C7 N4 66.6(6) no . . . . C7 Pt1 S3 Pt2 148.12(18) no . . . . C7 Pt1 S3 S4 40.97(18) no . . . . C1 Pt1 C7 N3 54.0(7) no . . . . C1 Pt1 C7 N4 -121.3(6) no . . . . C7 Pt1 C1 N1 -69.8(4) no . . . . C7 Pt1 C1 N2 108.3(6) no . . . . S1 Pt2 S3 Pt1 35.35(5) no . . . . S1 Pt2 S3 S4 141.46(9) no . . . . S3 Pt2 S1 Pt1 -35.31(5) no . . . . S3 Pt2 S1 S2 -145.35(8) no . . . . S1 Pt2 C17 N7 -117.9(7) no . . . . S1 Pt2 C17 N8 67.5(6) no . . . . C17 Pt2 S1 Pt1 146.6(3) no . . . . C17 Pt2 S1 S2 36.5(3) no . . . . S3 Pt2 C11 N5 112.2(4) no . . . . S3 Pt2 C11 N6 -75.2(6) no . . . . C11 Pt2 S3 Pt1 -138.5(3) no . . . . C11 Pt2 S3 S4 -32.4(3) no . . . . C11 Pt2 C17 N7 55.9(7) no . . . . C11 Pt2 C17 N8 -118.6(7) no . . . . C17 Pt2 C11 N5 -69.5(5) no . . . . C17 Pt2 C11 N6 103.0(6) no . . . . Pt1 S1 S2 O1 -51.11(14) no . . . . Pt1 S1 S2 O2 -170.66(8) no . . . . Pt1 S1 S2 O3 70.84(10) no . . . . Pt2 S1 S2 O1 42.07(14) no . . . . Pt2 S1 S2 O2 -77.48(10) no . . . . Pt2 S1 S2 O3 164.01(9) no . . . . Pt1 S3 S4 O4 44.50(14) no . . . . Pt1 S3 S4 O5 164.93(8) no . . . . Pt1 S3 S4 O6 -75.74(12) no . . . . Pt2 S3 S4 O4 -48.02(16) no . . . . Pt2 S3 S4 O5 72.42(11) no . . . . Pt2 S3 S4 O6 -168.25(11) no . . . . C1 N1 C2 C3 -0.4(7) no . . . . C2 N1 C1 Pt1 179.7(4) no . . . . C2 N1 C1 N2 1.1(6) no . . . . C1 N1 C5 C6 81.3(8) no . . . . C5 N1 C1 Pt1 4.5(8) no . . . . C5 N1 C1 N2 -174.1(5) no . . . . C2 N1 C5 C6 -93.0(7) no . . . . C5 N1 C2 C3 174.5(5) no . . . . C1 N2 C3 C2 1.3(7) no . . . . C3 N2 C1 Pt1 -179.8(5) no . . . . C3 N2 C1 N1 -1.5(7) no . . . . C4 N2 C1 Pt1 4.1(10) no . . . . C4 N2 C1 N1 -177.6(6) no . . . . C4 N2 C3 C2 177.4(6) no . . . . C6 N3 C7 Pt1 7.7(12) no . . . . C6 N3 C7 N4 -176.2(7) no . . . . C7 N3 C6 C5 -21.5(12) no . . . . C6 N3 C8 C9 176.5(7) no . . . . C8 N3 C6 C5 164.1(7) no . . . . C7 N3 C8 C9 1.1(9) no . . . . C8 N3 C7 Pt1 -177.4(7) no . . . . C8 N3 C7 N4 -1.4(8) no . . . . C7 N4 C9 C8 -0.5(10) no . . . . C9 N4 C7 Pt1 177.3(7) no . . . . C9 N4 C7 N3 1.1(9) no . . . . C10 N4 C7 Pt1 -5.0(12) no . . . . C10 N4 C7 N3 178.8(7) no . . . . C10 N4 C9 C8 -178.1(7) no . . . . C11 N5 C12 C13 -1.2(8) no . . . . C12 N5 C11 Pt2 175.7(5) no . . . . C12 N5 C11 N6 1.3(7) no . . . . C11 N5 C15 C16 82.0(8) no . . . . C15 N5 C11 Pt2 3.9(9) no . . . . C15 N5 C11 N6 -170.5(6) no . . . . C12 N5 C15 C16 -88.4(8) no . . . . C15 N5 C12 C13 170.3(6) no . . . . C11 N6 C13 C12 0.2(7) no . . . . C13 N6 C11 Pt2 -174.2(5) no . . . . C13 N6 C11 N5 -0.9(7) no . . . . C14 N6 C11 Pt2 9.4(10) no . . . . C14 N6 C11 N5 -177.3(5) no . . . . C14 N6 C13 C12 176.6(6) no . . . . C16 N7 C17 Pt2 3.7(14) no . . . . C16 N7 C17 N8 179.1(8) no . . . . C17 N7 C16 C15 -18.6(13) no . . . . C16 N7 C18 C19 179.8(7) no . . . . C18 N7 C16 C15 160.0(8) no . . . . C17 N7 C18 C19 -1.4(10) no . . . . C18 N7 C17 Pt2 -174.9(7) no . . . . C18 N7 C17 N8 0.4(9) no . . . . C17 N8 C19 C18 -1.6(10) no . . . . C19 N8 C17 Pt2 176.4(7) no . . . . C19 N8 C17 N7 0.7(9) no . . . . C20 N8 C17 Pt2 -3.6(13) no . . . . C20 N8 C17 N7 -179.2(8) no . . . . C20 N8 C19 C18 178.3(8) no . . . . N1 C2 C3 N2 -0.5(7) no . . . . N1 C5 C6 N3 -50.1(10) no . . . . N3 C8 C9 N4 -0.4(10) no . . . . N5 C12 C13 N6 0.6(8) no . . . . N5 C15 C16 N7 -50.2(10) no . . . . N7 C18 C19 N8 1.8(11) 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 Pt1 O4 3.580(7) no . . Pt1 C4 3.571(9) no . . Pt1 C5 3.131(7) no . . Pt1 C6 3.562(8) no . . Pt1 C10 3.367(7) no . . Pt2 O1 3.557(7) no . . Pt2 C14 3.535(10) no . . Pt2 C15 3.152(7) no . . Pt2 C16 3.580(7) no . . Pt2 C20 3.351(9) no . . S2 C1 3.538(7) no . . S2 C17 3.461(9) no . . S4 C7 3.471(9) no . . S4 C11 3.451(7) no . . O1 N1 3.571(10) no . . O1 N7 3.480(12) no . . O1 C1 3.552(10) no . . O1 C17 3.356(12) no . . O2 N8 3.054(10) no . . O2 C17 3.165(10) no . . O2 C19 3.538(13) no . . O2 C20 3.364(14) no . . O3 N2 3.040(9) no . . O3 C1 3.180(8) no . . O3 C3 3.572(12) no . . O3 C4 3.206(11) no . . O4 N3 3.596(11) no . . O4 N5 3.381(10) no . . O4 C6 3.585(13) no . . O4 C7 3.480(11) no . . O4 C11 3.418(11) no . . O4 C15 3.502(10) no . . O5 N6 3.064(9) no . . O5 C11 3.085(8) no . . O5 C14 3.332(12) no . . O6 N3 3.548(10) no . . O6 N4 3.057(10) no . . O6 C7 3.105(10) no . . O6 C9 3.489(13) no . . O6 C10 3.433(11) no . . N1 N3 2.963(7) no . . N1 C4 3.547(8) no . . N1 C7 3.127(8) no . . N2 C5 3.535(8) no . . N3 C1 3.105(7) no . . N3 C10 3.575(9) no . . N4 C6 3.597(9) no . . N5 N7 2.929(7) no . . N5 C14 3.547(10) no . . N5 C17 3.078(8) no . . N6 C15 3.522(11) no . . N6 C17 3.573(8) no . . N7 C11 3.086(7) no . . N7 C20 3.561(11) no . . C1 C6 3.224(9) no . . C2 C4 3.585(10) no . . C2 C6 3.424(10) no . . C5 C7 3.054(8) no . . C8 C10 3.596(12) no . . C11 C16 3.208(9) no . . C12 C14 3.598(11) no . . C12 C16 3.345(11) no . . C13 C15 3.599(13) no . . C15 C17 3.044(10) no . . C16 C19 3.591(12) no . . C18 C20 3.579(12) no . . S1 C4 3.556(8) no . 2_556 S3 C4 3.521(8) no . 2_556 S4 O9 3.458(18) no . 1_645 O1 N1 3.551(9) no . 2_555 O1 C2 2.999(9) no . 2_555 O1 C5 3.407(11) no . 2_555 O1 C18 3.503(10) no . 2_565 O2 O7 2.914(8) no . . O2 O9 3.31(3) no . . O2 C10 3.404(9) no . 2_556 O2 C18 3.589(9) no . 2_565 O3 C13 3.149(12) no . 1_455 O4 O7 3.442(11) no . 1_645 O4 C12 3.218(10) no . 2_655 O4 C15 3.415(9) no . 2_655 O5 O9 2.930(18) no . 1_645 O5 C3 3.347(10) no . 1_655 O6 O7 3.072(12) no . 1_645 O6 O9 3.13(3) no . 1_645 O6 C10 3.538(8) no . 2_646 O7 O2 2.914(8) no . . O7 O4 3.442(11) no . 1_465 O7 O6 3.072(12) no . 1_465 O7 O8 2.59(2) no . . O7 O8 3.06(3) no . 2_465 O7 C8 3.317(12) no . 1_465 O7 C16 3.535(13) no . 2_565 O8 O7 2.59(2) no . . O8 O7 3.06(3) no . 2_465 O8 C6 3.161(16) no . 2_555 O8 C8 3.238(18) no . 2_555 O8 C12 3.174(19) no . 2_565 O8 C13 3.294(16) no . 2_565 O9 S4 3.458(18) no . 1_465 O9 O2 3.31(3) no . . O9 O5 2.930(18) no . 1_465 O9 O6 3.13(3) no . 1_465 O9 N8 3.33(2) no . . O9 C3 3.31(3) no . 1_565 O9 C19 3.25(3) no . . O9 C20 2.898(19) no . . N1 O1 3.551(9) no . 2_555 N7 C18 3.594(11) no . 2_565 N8 O9 3.33(2) no . . N8 C8 3.591(13) no . 1_565 C2 O1 2.999(9) no . 2_555 C2 C5 3.532(9) no . 2_555 C2 C19 3.449(10) no . 1_545 C3 O5 3.347(10) no . 1_455 C3 O9 3.31(3) no . 1_545 C3 C13 3.409(9) no . 1_455 C4 S1 3.556(8) no . 2_556 C4 S3 3.521(8) no . 2_556 C5 O1 3.407(11) no . 2_555 C5 C2 3.532(9) no . 2_555 C6 O8 3.161(16) no . 2_555 C6 C19 3.593(14) no . 1_545 C8 O7 3.317(12) no . 1_645 C8 O8 3.238(18) no . 2_555 C8 N8 3.591(13) no . 1_545 C8 C19 3.570(14) no . 1_545 C10 O2 3.404(9) no . 2_556 C10 O6 3.538(8) no . 2_646 C12 O4 3.218(10) no . 2_655 C12 O8 3.174(19) no . 2_565 C13 O3 3.149(12) no . 1_655 C13 O8 3.294(16) no . 2_565 C13 C3 3.409(9) no . 1_655 C15 O4 3.415(9) no . 2_655 C16 O7 3.535(13) no . 2_565 C18 O1 3.503(10) no . 2_565 C18 O2 3.589(9) no . 2_565 C18 N7 3.594(11) no . 2_565 C18 C18 3.299(15) no . 2_565 C19 O9 3.25(3) no . . C19 C2 3.449(10) no . 1_565 C19 C6 3.593(14) no . 1_565 C19 C8 3.570(14) no . 1_565 C20 O9 2.898(19) no . . Pt1 H4B 3.2344 no . . Pt1 H5A 2.6931 no . . Pt1 H10A 3.0257 no . . Pt1 H10B 3.5077 no . . Pt2 H14B 3.1552 no . . Pt2 H15A 2.7218 no . . Pt2 H20A 2.9381 no . . Pt2 H20B 3.5910 no . . S1 H4A 3.5535 no . . S1 H20A 3.5213 no . . S1 H20B 3.2629 no . . S3 H10A 3.5686 no . . S3 H10B 3.0913 no . . O1 H5A 3.2033 no . . O1 H15A 3.2303 no . . O1 H16B 3.1343 no . . O2 H20B 2.7523 no . . O3 H4A 2.5258 no . . O4 H5A 3.0768 no . . O4 H6B 3.0692 no . . O4 H15A 2.9511 no . . O5 H14A 2.7063 no . . O6 H10B 2.8511 no . . N1 H3 3.1162 no . . N1 H6A 2.7635 no . . N1 H6B 3.3050 no . . N2 H2 3.1165 no . . N3 H5A 2.8431 no . . N3 H5B 3.3651 no . . N3 H9 3.1225 no . . N4 H8 3.1071 no . . N5 H13 3.1221 no . . N5 H16A 2.7315 no . . N5 H16B 3.2794 no . . N6 H12 3.1187 no . . N7 H15A 2.8281 no . . N7 H15B 3.3535 no . . N7 H19 3.1140 no . . N8 H18 3.1096 no . . C1 H2 3.1534 no . . C1 H3 3.1510 no . . C1 H4A 2.8532 no . . C1 H4B 2.6309 no . . C1 H4C 3.2187 no . . C1 H5A 2.5965 no . . C1 H5B 3.2217 no . . C2 H5A 3.2683 no . . C2 H5B 2.6840 no . . C2 H6A 3.3246 no . . C3 H4A 2.9856 no . . C3 H4B 3.2348 no . . C3 H4C 2.6065 no . . C4 H3 2.8122 no . . C5 H2 2.8746 no . . C6 H8 2.7714 no . . C7 H5A 3.0297 no . . C7 H6A 3.2508 no . . C7 H6B 3.0540 no . . C7 H8 3.1676 no . . C7 H9 3.1575 no . . C7 H10A 2.6719 no . . C7 H10B 2.8546 no . . C7 H10C 3.2526 no . . C8 H6A 2.6333 no . . C8 H6B 2.8238 no . . C9 H10A 3.2152 no . . C9 H10B 3.0223 no . . C9 H10C 2.5975 no . . C10 H9 2.8028 no . . C11 H12 3.1526 no . . C11 H13 3.1508 no . . C11 H14A 2.8619 no . . C11 H14B 2.6199 no . . C11 H14C 3.2132 no . . C11 H15A 2.6012 no . . C11 H15B 3.2169 no . . C12 H15A 3.2733 no . . C12 H15B 2.6730 no . . C12 H16A 3.2206 no . . C13 H14A 2.9903 no . . C13 H14B 3.2524 no . . C13 H14C 2.6282 no . . C14 H13 2.8298 no . . C15 H12 2.8541 no . . C16 H12 3.5912 no . . C16 H18 2.7567 no . . C17 H15A 3.0293 no . . C17 H16A 3.2434 no . . C17 H16B 3.0742 no . . C17 H18 3.1631 no . . C17 H19 3.1504 no . . C17 H20A 2.6296 no . . C17 H20B 2.8950 no . . C17 H20C 3.2256 no . . C18 H16A 2.6018 no . . C18 H16B 2.8409 no . . C19 H20A 3.2184 no . . C19 H20B 2.9717 no . . C19 H20C 2.5909 no . . C20 H19 2.7852 no . . H2 H3 2.4752 no . . H2 H5B 2.6853 no . . H2 H6A 3.3745 no . . H3 H4A 3.2446 no . . H3 H4C 2.5813 no . . H4B H10A 3.3281 no . . H5A H6A 2.8504 no . . H5A H6B 2.3019 no . . H5A H15A 2.9856 no . . H5B H6A 2.2943 no . . H5B H6B 2.3904 no . . H6A H8 2.6173 no . . H6B H8 2.9667 no . . H8 H9 2.4675 no . . H9 H10A 3.5909 no . . H9 H10B 3.2899 no . . H9 H10C 2.5500 no . . H12 H13 2.4833 no . . H12 H15B 2.6707 no . . H12 H16A 3.2595 no . . H13 H14A 3.2499 no . . H13 H14C 2.6103 no . . H14B H20A 3.0760 no . . H15A H16A 2.8408 no . . H15A H16B 2.2917 no . . H15B H16A 2.2824 no . . H15B H16B 2.3793 no . . H16A H18 2.5764 no . . H16B H18 2.9844 no . . H18 H19 2.4655 no . . H19 H20B 3.2041 no . . H19 H20C 2.5597 no . . Pt2 H4B 3.4705 no . 2_556 S1 H4B 2.7305 no . 2_556 S1 H10A 3.0924 no . 2_556 S2 H5B 3.4359 no . 2_555 S2 H10A 3.3018 no . 2_556 S2 H13 3.5058 no . 1_455 S2 H18 3.1430 no . 2_565 S3 H4A 3.0109 no . 2_556 S3 H4B 3.4659 no . 2_556 S3 H4C 3.5339 no . 2_556 S3 H14A 3.3010 no . 2_656 S3 H14C 3.1605 no . 2_656 S4 H15B 3.4522 no . 2_655 O1 H2 2.1758 no . 2_555 O1 H5B 2.6893 no . 2_555 O1 H6A 3.2988 no . 2_555 O1 H18 2.6767 no . 2_565 O2 H10A 2.9605 no . 2_556 O2 H10C 3.0302 no . 2_556 O2 H16A 3.4199 no . 2_565 O2 H18 2.6785 no . 2_565 O3 H5B 3.2000 no . 2_555 O3 H10A 3.2562 no . 2_556 O3 H10B 3.5688 no . 2_556 O3 H13 2.2167 no . 1_455 O3 H14C 3.3230 no . 1_455 O4 H12 2.4226 no . 2_655 O4 H15B 2.6029 no . 2_655 O4 H16A 3.4265 no . 2_655 O5 H3 2.4857 no . 1_655 O5 H4C 2.9276 no . 1_655 O5 H14B 3.3986 no . 2_656 O5 H15B 3.3508 no . 2_655 O6 H9 2.8630 no . 2_646 O6 H10C 2.7293 no . 2_646 O7 H6B 3.1514 no . 1_465 O7 H8 3.2319 no . 1_465 O7 H10C 3.2510 no . 2_556 O7 H16A 2.5478 no . 2_565 O7 H18 3.5538 no . 2_565 O8 H6A 2.7546 no . 2_555 O8 H6B 2.8463 no . 1_465 O8 H6B 2.7701 no . 2_555 O8 H8 2.5339 no . 2_555 O8 H12 3.2178 no . 2_565 O8 H13 3.4276 no . 2_565 O8 H16A 3.2959 no . 2_565 O9 H3 2.9624 no . 1_565 O9 H4C 3.4231 no . 1_565 O9 H9 3.5473 no . 2_556 O9 H10C 2.7525 no . 2_556 O9 H16A 3.4852 no . 2_565 O9 H16B 3.3570 no . 2_565 O9 H19 2.8387 no . . O9 H20B 2.4573 no . . O9 H20C 2.6670 no . . N1 H5B 3.1513 no . 2_555 N1 H19 3.0223 no . 1_545 N2 H13 3.4138 no . 1_455 N2 H19 3.4542 no . 1_545 N3 H19 3.4301 no . 1_545 N5 H15B 3.2955 no . 2_655 N6 H3 3.5011 no . 1_655 N6 H8 3.1684 no . 1_565 N7 H18 3.2395 no . 2_565 N8 H8 3.3731 no . 1_565 C1 H19 3.5500 no . 1_545 C2 H5A 3.3071 no . 2_555 C2 H5B 2.9106 no . 2_555 C2 H15A 3.4802 no . 2_555 C2 H16B 2.9651 no . 2_555 C2 H19 2.5803 no . 1_545 C3 H5B 3.4854 no . 2_555 C3 H13 3.1455 no . 1_455 C3 H15B 3.5872 no . 2_555 C3 H16B 3.2396 no . 2_555 C3 H19 2.9043 no . 1_545 C4 H14A 3.1376 no . 1_455 C4 H14C 3.4552 no . 1_455 C4 H20A 3.3682 no . 2_556 C5 H2 3.2845 no . 2_555 C5 H12 3.1966 no . 2_655 C6 H12 3.0620 no . 2_655 C6 H19 3.3716 no . 1_545 C8 H20C 3.5588 no . 1_545 C9 H10B 3.4405 no . 2_646 C9 H14B 3.3333 no . 1_545 C9 H14C 3.4119 no . 1_545 C9 H20C 3.4987 no . 1_545 C10 H20B 3.3614 no . 2_556 C12 H3 3.3749 no . 1_655 C12 H6B 2.9357 no . 2_655 C12 H15B 3.2363 no . 2_655 C13 H3 3.0324 no . 1_655 C13 H6B 3.4000 no . 2_655 C13 H8 3.4207 no . 1_565 C14 H4A 3.1693 no . 1_655 C14 H4C 3.3067 no . 1_655 C14 H8 3.4271 no . 1_565 C14 H9 3.1166 no . 1_565 C14 H14A 3.2656 no . 2_656 C15 H2 3.2797 no . 2_555 C15 H3 3.4681 no . 2_555 C15 H15B 3.5767 no . 2_655 C16 H2 3.1923 no . 2_555 C16 H19 3.5155 no . 2_565 C17 H8 3.5610 no . 1_565 C18 H6A 2.7896 no . 1_565 C18 H8 3.5967 no . 1_565 C18 H16B 3.1177 no . 2_565 C18 H18 3.1679 no . 2_565 C19 H2 3.4279 no . 1_565 C19 H6A 2.8644 no . 1_565 C19 H8 3.4305 no . 1_565 C19 H16B 2.9185 no . 2_565 C20 H4B 3.5000 no . 2_556 C20 H20C 3.4711 no . 2_566 H2 O1 2.1758 no . 2_555 H2 C5 3.2845 no . 2_555 H2 C15 3.2797 no . 2_555 H2 C16 3.1923 no . 2_555 H2 C19 3.4279 no . 1_545 H2 H5A 2.8421 no . 2_555 H2 H5B 2.9189 no . 2_555 H2 H15A 2.7483 no . 2_555 H2 H15B 3.4051 no . 2_555 H2 H16B 2.4162 no . 2_555 H2 H18 3.3652 no . 1_545 H2 H19 2.6927 no . 1_545 H3 O5 2.4857 no . 1_455 H3 O9 2.9624 no . 1_545 H3 N6 3.5011 no . 1_455 H3 C12 3.3749 no . 1_455 H3 C13 3.0324 no . 1_455 H3 C15 3.4681 no . 2_555 H3 H13 3.0406 no . 1_455 H3 H15A 3.4506 no . 2_555 H3 H15B 2.8848 no . 2_555 H3 H16B 3.0034 no . 2_555 H3 H19 3.2511 no . 1_545 H4A S3 3.0109 no . 2_556 H4A C14 3.1693 no . 1_455 H4A H13 3.1191 no . 1_455 H4A H14A 2.8304 no . 1_455 H4A H14C 2.7258 no . 1_455 H4B Pt2 3.4705 no . 2_556 H4B S1 2.7305 no . 2_556 H4B S3 3.4659 no . 2_556 H4B C20 3.5000 no . 2_556 H4B H20A 2.8728 no . 2_556 H4B H20B 3.2257 no . 2_556 H4C S3 3.5339 no . 2_556 H4C O5 2.9276 no . 1_455 H4C O9 3.4231 no . 1_545 H4C C14 3.3067 no . 1_455 H4C H14A 2.5721 no . 1_455 H4C H14B 3.2017 no . 2_556 H4C H14C 3.3321 no . 1_455 H4C H20A 2.9709 no . 2_556 H5A C2 3.3071 no . 2_555 H5A H2 2.8421 no . 2_555 H5A H12 2.8132 no . 2_655 H5B S2 3.4359 no . 2_555 H5B O1 2.6893 no . 2_555 H5B O3 3.2000 no . 2_555 H5B N1 3.1513 no . 2_555 H5B C2 2.9106 no . 2_555 H5B C3 3.4854 no . 2_555 H5B H2 2.9189 no . 2_555 H5B H5B 3.3123 no . 2_555 H5B H12 3.1795 no . 2_655 H5B H13 3.0920 no . 2_655 H6A O1 3.2988 no . 2_555 H6A O8 2.7546 no . 2_555 H6A C18 2.7896 no . 1_545 H6A C19 2.8644 no . 1_545 H6A H18 2.6408 no . 1_545 H6A H19 2.8038 no . 1_545 H6B O7 3.1514 no . 1_645 H6B O8 2.8463 no . 1_645 H6B O8 2.7701 no . 2_555 H6B C12 2.9357 no . 2_655 H6B C13 3.4000 no . 2_655 H6B H12 2.2344 no . 2_655 H6B H13 3.2287 no . 2_655 H8 O7 3.2319 no . 1_645 H8 O8 2.5339 no . 2_555 H8 N6 3.1684 no . 1_545 H8 N8 3.3731 no . 1_545 H8 C13 3.4207 no . 1_545 H8 C14 3.4271 no . 1_545 H8 C17 3.5610 no . 1_545 H8 C18 3.5967 no . 1_545 H8 C19 3.4305 no . 1_545 H8 H14B 3.2681 no . 1_545 H8 H14C 3.2554 no . 1_545 H9 O6 2.8630 no . 2_646 H9 O9 3.5473 no . 2_556 H9 C14 3.1166 no . 1_545 H9 H10B 2.9549 no . 2_646 H9 H14B 2.6464 no . 1_545 H9 H14C 2.7399 no . 1_545 H9 H20A 3.5044 no . 1_545 H10A S1 3.0924 no . 2_556 H10A S2 3.3018 no . 2_556 H10A O2 2.9605 no . 2_556 H10A O3 3.2562 no . 2_556 H10A H20B 2.8828 no . 2_556 H10B O3 3.5688 no . 2_556 H10B C9 3.4405 no . 2_646 H10B H9 2.9549 no . 2_646 H10B H14C 2.9129 no . 2_656 H10C O2 3.0302 no . 2_556 H10C O6 2.7293 no . 2_646 H10C O7 3.2510 no . 2_556 H10C O9 2.7525 no . 2_556 H10C H20B 3.0694 no . 2_556 H12 O4 2.4226 no . 2_655 H12 O8 3.2178 no . 2_565 H12 C5 3.1966 no . 2_655 H12 C6 3.0620 no . 2_655 H12 H5A 2.8132 no . 2_655 H12 H5B 3.1795 no . 2_655 H12 H6B 2.2344 no . 2_655 H12 H15A 3.1610 no . 2_655 H12 H15B 3.1879 no . 2_655 H13 S2 3.5058 no . 1_655 H13 O3 2.2167 no . 1_655 H13 O8 3.4276 no . 2_565 H13 N2 3.4138 no . 1_655 H13 C3 3.1455 no . 1_655 H13 H3 3.0406 no . 1_655 H13 H4A 3.1191 no . 1_655 H13 H5B 3.0920 no . 2_655 H13 H6B 3.2287 no . 2_655 H14A S3 3.3010 no . 2_656 H14A C4 3.1376 no . 1_655 H14A C14 3.2656 no . 2_656 H14A H4A 2.8304 no . 1_655 H14A H4C 2.5721 no . 1_655 H14A H14A 2.5891 no . 2_656 H14A H14B 3.0728 no . 2_656 H14B O5 3.3986 no . 2_656 H14B C9 3.3333 no . 1_565 H14B H4C 3.2017 no . 2_556 H14B H8 3.2681 no . 1_565 H14B H9 2.6464 no . 1_565 H14B H14A 3.0728 no . 2_656 H14C S3 3.1605 no . 2_656 H14C O3 3.3230 no . 1_655 H14C C4 3.4552 no . 1_655 H14C C9 3.4119 no . 1_565 H14C H4A 2.7258 no . 1_655 H14C H4C 3.3321 no . 1_655 H14C H8 3.2554 no . 1_565 H14C H9 2.7399 no . 1_565 H14C H10B 2.9129 no . 2_656 H15A C2 3.4802 no . 2_555 H15A H2 2.7483 no . 2_555 H15A H3 3.4506 no . 2_555 H15A H12 3.1610 no . 2_655 H15B S4 3.4522 no . 2_655 H15B O4 2.6029 no . 2_655 H15B O5 3.3508 no . 2_655 H15B N5 3.2955 no . 2_655 H15B C3 3.5872 no . 2_555 H15B C12 3.2363 no . 2_655 H15B C15 3.5767 no . 2_655 H15B H2 3.4051 no . 2_555 H15B H3 2.8848 no . 2_555 H15B H12 3.1879 no . 2_655 H15B H15B 3.1364 no . 2_655 H16A O2 3.4199 no . 2_565 H16A O4 3.4265 no . 2_655 H16A O7 2.5478 no . 2_565 H16A O8 3.2959 no . 2_565 H16A O9 3.4852 no . 2_565 H16B O9 3.3570 no . 2_565 H16B C2 2.9651 no . 2_555 H16B C3 3.2396 no . 2_555 H16B C18 3.1177 no . 2_565 H16B C19 2.9185 no . 2_565 H16B H2 2.4162 no . 2_555 H16B H3 3.0034 no . 2_555 H16B H18 2.9895 no . 2_565 H16B H19 2.5706 no . 2_565 H18 S2 3.1430 no . 2_565 H18 O1 2.6767 no . 2_565 H18 O2 2.6785 no . 2_565 H18 O7 3.5538 no . 2_565 H18 N7 3.2395 no . 2_565 H18 C18 3.1679 no . 2_565 H18 H2 3.3652 no . 1_565 H18 H6A 2.6408 no . 1_565 H18 H16B 2.9895 no . 2_565 H18 H18 3.3152 no . 2_565 H19 O9 2.8387 no . . H19 N1 3.0223 no . 1_565 H19 N2 3.4542 no . 1_565 H19 N3 3.4301 no . 1_565 H19 C1 3.5500 no . 1_565 H19 C2 2.5803 no . 1_565 H19 C3 2.9043 no . 1_565 H19 C6 3.3716 no . 1_565 H19 C16 3.5155 no . 2_565 H19 H2 2.6927 no . 1_565 H19 H3 3.2511 no . 1_565 H19 H6A 2.8038 no . 1_565 H19 H16B 2.5706 no . 2_565 H20A C4 3.3682 no . 2_556 H20A H4B 2.8728 no . 2_556 H20A H4C 2.9709 no . 2_556 H20A H9 3.5044 no . 1_565 H20A H20C 3.4800 no . 2_566 H20B O9 2.4573 no . . H20B C10 3.3614 no . 2_556 H20B H4B 3.2257 no . 2_556 H20B H10A 2.8828 no . 2_556 H20B H10C 3.0694 no . 2_556 H20B H20C 3.3586 no . 2_566 H20C O9 2.6670 no . . H20C C8 3.5588 no . 1_565 H20C C9 3.4987 no . 1_565 H20C C20 3.4711 no . 2_566 H20C H20A 3.4800 no . 2_566 H20C H20B 3.3586 no . 2_566 H20C H20C 3.0171 no . 2_566 # Attachment '- Maeda-Nishioka-rev2nd.cif' #============================================================================== data_1-PtbisNHCOAc _database_code_depnum_ccdc_archive 'CCDC 893708' #TrackingRef '- Maeda-Nishioka-rev2nd.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C15 H24 Cl2 N4 O5 Pt' _chemical_formula_moiety 'C15 H24 Cl2 N4 O5 Pt' _chemical_formula_weight 606.37 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 15.0623(19) _cell_length_b 10.1128(11) _cell_length_c 15.3493(19) _cell_angle_alpha 90.0000 _cell_angle_beta 110.239(3) _cell_angle_gamma 90.0000 _cell_volume 2193.7(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8657 _cell_measurement_theta_min 4.03 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 193 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.836 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1176.00 _exptl_absorpt_coefficient_mu 6.645 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.246 _exptl_absorpt_correction_T_max 0.369 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 193 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 20809 _diffrn_reflns_av_R_equivalents 0.0470 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measured_fraction_theta_full 0.987 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 19 _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 4954 _reflns_number_gt 4245 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.0998 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 4954 _refine_ls_number_parameters 256 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0434P)^2^+4.0680P] 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 0.001 _refine_diff_density_max 1.710 _refine_diff_density_min -1.310 _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) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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 0.215171(15) 0.98246(2) 0.268679(15) 0.03324(10) Uani 1.0 1 d . . . Cl1 Cl 0.4892(4) 0.9846(6) 0.2148(4) 0.197(3) Uani 1.0 1 d . . . Cl2 Cl 0.58803(19) 0.9538(3) 0.4133(3) 0.1098(10) Uani 1.0 1 d . . . O1 O 0.3205(3) 0.8758(4) 0.3648(3) 0.0424(10) Uani 1.0 1 d . . . O2 O 0.2289(4) 0.7588(5) 0.4240(4) 0.0552(12) Uani 1.0 1 d . . . O3 O 0.2933(3) 1.1478(4) 0.3319(3) 0.0420(10) Uani 1.0 1 d . . . O4 O 0.1906(4) 1.2235(5) 0.3963(4) 0.0513(12) Uani 1.0 1 d . . . O5 O 0.1459(5) 0.9904(6) 0.4667(4) 0.0554(14) Uani 1.0 1 d . . . N1 N 0.0606(4) 0.7913(5) 0.2011(4) 0.0366(11) Uani 1.0 1 d . . . N2 N 0.1836(4) 0.7179(5) 0.1761(4) 0.0421(12) Uani 1.0 1 d . . . N3 N 0.0244(4) 1.0811(5) 0.1376(4) 0.0377(11) Uani 1.0 1 d . . . N4 N 0.1423(4) 1.1911(5) 0.1267(4) 0.0404(12) Uani 1.0 1 d . . . C1 C 0.1503(4) 0.8217(6) 0.2112(4) 0.0362(13) Uani 1.0 1 d . . . C2 C 0.0362(5) 0.6698(6) 0.1603(4) 0.0433(14) Uani 1.0 1 d . . . C3 C 0.1125(5) 0.6235(7) 0.1446(5) 0.0502(16) Uani 1.0 1 d . . . C4 C 0.2776(5) 0.7057(8) 0.1704(5) 0.0561(18) Uani 1.0 1 d . . . C5 C -0.0001(4) 0.8824(6) 0.2278(4) 0.0379(13) Uani 1.0 1 d . . . C6 C -0.0424(5) 0.9861(6) 0.1538(5) 0.0383(14) Uani 1.0 1 d . . . C7 C 0.1216(4) 1.0871(6) 0.1730(4) 0.0364(13) Uani 1.0 1 d . . . C8 C -0.0114(5) 1.1804(6) 0.0723(5) 0.0453(15) Uani 1.0 1 d . . . C9 C 0.0628(5) 1.2486(7) 0.0667(5) 0.0490(16) Uani 1.0 1 d . . . C10 C 0.2389(5) 1.2325(8) 0.1331(5) 0.0580(19) Uani 1.0 1 d . . . C11 C 0.3063(5) 0.7846(6) 0.4169(5) 0.0439(15) Uani 1.0 1 d . . . C12 C 0.3953(5) 0.7097(7) 0.4714(6) 0.0588(19) Uani 1.0 1 d . . . C13 C 0.2628(5) 1.2323(6) 0.3772(5) 0.0410(14) Uani 1.0 1 d . . . C14 C 0.3253(6) 1.3534(7) 0.4082(6) 0.066(2) Uani 1.0 1 d . . . C15 C 0.4908(7) 1.0125(11) 0.3252(9) 0.095(4) Uani 1.0 1 d . . . H5aw H 0.175(7) 0.930(10) 0.458(7) 0.10(4) Uiso 1.0 1 d . . . H2 H -0.0233 0.6269 0.1459 0.0519 Uiso 1.0 1 calc R . . H3 H 0.1172 0.5410 0.1170 0.0602 Uiso 1.0 1 calc R . . H4A H 0.2749 0.7270 0.1073 0.0673 Uiso 1.0 1 calc R . . H4B H 0.3003 0.6149 0.1856 0.0673 Uiso 1.0 1 calc R . . H4C H 0.3208 0.7670 0.2145 0.0673 Uiso 1.0 1 calc R . . H5A H 0.0371 0.9267 0.2867 0.0455 Uiso 1.0 1 calc R . . H5B H -0.0518 0.8323 0.2387 0.0455 Uiso 1.0 1 calc R . . H6A H -0.0759 0.9402 0.0945 0.0460 Uiso 1.0 1 calc R . . H6B H -0.0903 1.0365 0.1709 0.0460 Uiso 1.0 1 calc R . . H5bw H 0.166(6) 1.049(9) 0.443(7) 0.08(3) Uiso 1.0 1 d . . . H8 H -0.0762 1.1969 0.0380 0.0544 Uiso 1.0 1 calc R . . H9 H 0.0604 1.3230 0.0282 0.0588 Uiso 1.0 1 calc R . . H10A H 0.2571 1.3117 0.1721 0.0696 Uiso 1.0 1 calc R . . H10B H 0.2395 1.2522 0.0708 0.0696 Uiso 1.0 1 calc R . . H10C H 0.2837 1.1610 0.1607 0.0696 Uiso 1.0 1 calc R . . H12A H 0.4113 0.6474 0.4302 0.0705 Uiso 1.0 1 calc R . . H12B H 0.3846 0.6609 0.5220 0.0705 Uiso 1.0 1 calc R . . H12C H 0.4475 0.7722 0.4972 0.0705 Uiso 1.0 1 calc R . . H14A H 0.3525 1.3551 0.4762 0.0790 Uiso 1.0 1 calc R . . H14B H 0.2874 1.4333 0.3861 0.0790 Uiso 1.0 1 calc R . . H14C H 0.3764 1.3500 0.3825 0.0790 Uiso 1.0 1 calc R . . H15A H 0.4335 0.9718 0.3315 0.1146 Uiso 1.0 1 calc R . . H15B H 0.4865 1.1091 0.3337 0.1146 Uiso 1.0 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.03046(15) 0.03927(15) 0.03035(15) -0.00050(9) 0.01099(11) 0.0004(4) Cl1 0.145(4) 0.346(8) 0.118(4) -0.087(4) 0.067(3) -0.08(9) Cl2 0.0710(16) 0.105(2) 0.150(3) -0.0003(15) 0.0336(17) 0.02(2) O1 0.032(2) 0.050(3) 0.042(3) 0.0041(19) 0.0094(19) 0.006(6) O2 0.048(3) 0.061(3) 0.060(3) 0.004(3) 0.022(3) 0.017(17) O3 0.035(3) 0.045(3) 0.045(3) -0.0057(19) 0.013(2) -0.0016(17) O4 0.047(3) 0.048(3) 0.063(3) 0.001(3) 0.024(3) -0.007(7) O5 0.060(4) 0.059(4) 0.058(4) 0.008(3) 0.034(3) 0.013(14) N1 0.039(3) 0.033(3) 0.035(3) 0.001(3) 0.010(3) 0.002(3) N2 0.048(3) 0.044(3) 0.035(3) 0.005(3) 0.014(3) -0.003(3) N3 0.039(3) 0.039(3) 0.035(3) 0.002(3) 0.012(3) -0.00012(12) N4 0.046(3) 0.042(3) 0.033(3) -0.005(3) 0.013(3) 0.010(11) C1 0.042(4) 0.040(3) 0.027(3) 0.006(3) 0.011(3) 0.005(5) C2 0.050(4) 0.038(3) 0.034(4) -0.004(3) 0.004(3) -0.0011(12) C3 0.066(5) 0.039(4) 0.040(4) 0.002(4) 0.010(4) -0.004(5) C4 0.047(4) 0.067(5) 0.054(5) 0.011(4) 0.018(4) -0.013(14) C5 0.033(3) 0.044(4) 0.038(4) -0.003(3) 0.015(3) -0.002(3) C6 0.032(3) 0.043(4) 0.037(4) -0.001(3) 0.008(3) -0.003(3) C7 0.040(3) 0.037(3) 0.035(3) -0.001(3) 0.017(3) -0.005(5) C8 0.052(4) 0.042(4) 0.035(4) 0.008(3) 0.007(3) 0.007(7) C9 0.063(5) 0.044(4) 0.036(4) 0.001(4) 0.013(4) 0.004(5) C10 0.056(5) 0.070(5) 0.052(5) -0.006(4) 0.023(4) 0.015(15) C11 0.050(4) 0.040(4) 0.034(4) 0.005(3) 0.004(3) 0.0006(7) C12 0.048(4) 0.054(4) 0.062(5) 0.020(4) 0.004(4) 0.005(6) C13 0.040(4) 0.040(4) 0.037(4) -0.004(3) 0.007(3) 0.0018(18) C14 0.064(5) 0.048(4) 0.087(6) -0.024(4) 0.029(5) -0.02(3) C15 0.050(6) 0.137(10) 0.099(9) -0.002(5) 0.025(6) -0.02(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _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 O1 2.059(4) yes . . Pt1 O3 2.081(4) yes . . Pt1 C1 1.944(6) yes . . Pt1 C7 1.958(6) yes . . Cl1 C15 1.711(15) yes . . Cl2 C15 1.719(10) yes . . O1 C11 1.286(8) yes . . O2 C11 1.235(10) yes . . O3 C13 1.283(9) yes . . O4 C13 1.224(9) yes . . N1 C1 1.342(8) yes . . N1 C2 1.370(8) yes . . N1 C5 1.454(9) yes . . N2 C1 1.353(9) yes . . N2 C3 1.391(9) yes . . N2 C4 1.453(10) yes . . N3 C6 1.473(9) yes . . N3 C7 1.375(8) yes . . N3 C8 1.389(8) yes . . N4 C7 1.365(9) yes . . N4 C9 1.362(8) yes . . N4 C10 1.484(10) yes . . C2 C3 1.337(11) yes . . C5 C6 1.515(8) yes . . C8 C9 1.341(11) yes . . C11 C12 1.515(9) yes . . C13 C14 1.517(10) yes . . O5 H5aw 0.79(11) no . . O5 H5bw 0.81(10) no . . C2 H2 0.950 no . . C3 H3 0.950 no . . C4 H4A 0.980 no . . C4 H4B 0.980 no . . C4 H4C 0.980 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C6 H6A 0.990 no . . C6 H6B 0.990 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15A 0.990 no . . C15 H15B 0.990 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 O1 Pt1 O3 85.15(15) yes . . . O1 Pt1 C1 91.65(19) yes . . . O1 Pt1 C7 175.9(3) yes . . . O3 Pt1 C1 176.1(2) yes . . . O3 Pt1 C7 93.46(19) yes . . . C1 Pt1 C7 89.6(3) yes . . . Pt1 O1 C11 124.7(4) yes . . . Pt1 O3 C13 122.5(4) yes . . . C1 N1 C2 111.0(6) yes . . . C1 N1 C5 121.9(5) yes . . . C2 N1 C5 127.0(6) yes . . . C1 N2 C3 108.9(6) yes . . . C1 N2 C4 126.3(6) yes . . . C3 N2 C4 124.7(6) yes . . . C6 N3 C7 131.1(5) yes . . . C6 N3 C8 118.4(5) yes . . . C7 N3 C8 110.3(6) yes . . . C7 N4 C9 112.0(6) yes . . . C7 N4 C10 125.4(5) yes . . . C9 N4 C10 122.4(6) yes . . . Pt1 C1 N1 124.9(5) yes . . . Pt1 C1 N2 129.2(5) yes . . . N1 C1 N2 105.8(5) yes . . . N1 C2 C3 106.5(6) yes . . . N2 C3 C2 107.7(6) yes . . . N1 C5 C6 111.7(6) yes . . . N3 C6 C5 116.3(5) yes . . . Pt1 C7 N3 131.7(5) yes . . . Pt1 C7 N4 124.9(5) yes . . . N3 C7 N4 103.4(5) yes . . . N3 C8 C9 107.1(6) yes . . . N4 C9 C8 107.1(6) yes . . . O1 C11 O2 124.8(6) yes . . . O1 C11 C12 113.4(7) yes . . . O2 C11 C12 121.8(6) yes . . . O3 C13 O4 126.6(6) yes . . . O3 C13 C14 114.1(7) yes . . . O4 C13 C14 119.3(7) yes . . . Cl1 C15 Cl2 116.0(7) yes . . . H5aw O5 H5bw 100(11) no . . . N1 C2 H2 126.727 no . . . C3 C2 H2 126.725 no . . . N2 C3 H3 126.170 no . . . C2 C3 H3 126.161 no . . . N2 C4 H4A 109.468 no . . . N2 C4 H4B 109.467 no . . . N2 C4 H4C 109.463 no . . . H4A C4 H4B 109.478 no . . . H4A C4 H4C 109.478 no . . . H4B C4 H4C 109.473 no . . . N1 C5 H5A 109.284 no . . . N1 C5 H5B 109.289 no . . . C6 C5 H5A 109.290 no . . . C6 C5 H5B 109.289 no . . . H5A C5 H5B 107.935 no . . . N3 C6 H6A 108.207 no . . . N3 C6 H6B 108.203 no . . . C5 C6 H6A 108.210 no . . . C5 C6 H6B 108.211 no . . . H6A C6 H6B 107.351 no . . . N3 C8 H8 126.444 no . . . C9 C8 H8 126.445 no . . . N4 C9 H9 126.440 no . . . C8 C9 H9 126.448 no . . . N4 C10 H10A 109.480 no . . . N4 C10 H10B 109.467 no . . . N4 C10 H10C 109.478 no . . . H10A C10 H10B 109.467 no . . . H10A C10 H10C 109.470 no . . . H10B C10 H10C 109.465 no . . . C11 C12 H12A 109.470 no . . . C11 C12 H12B 109.471 no . . . C11 C12 H12C 109.471 no . . . H12A C12 H12B 109.470 no . . . H12A C12 H12C 109.470 no . . . H12B C12 H12C 109.476 no . . . C13 C14 H14A 109.464 no . . . C13 C14 H14B 109.470 no . . . C13 C14 H14C 109.469 no . . . H14A C14 H14B 109.462 no . . . H14A C14 H14C 109.479 no . . . H14B C14 H14C 109.482 no . . . Cl1 C15 H15A 108.288 no . . . Cl1 C15 H15B 108.294 no . . . Cl2 C15 H15A 108.290 no . . . Cl2 C15 H15B 108.295 no . . . H15A C15 H15B 107.404 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 O1 Pt1 O3 C13 -113.7(4) no . . . . O3 Pt1 O1 C11 129.7(4) no . . . . O1 Pt1 C1 N1 122.6(5) no . . . . O1 Pt1 C1 N2 -55.5(5) no . . . . C1 Pt1 O1 C11 -52.6(4) no . . . . O3 Pt1 C7 N3 -135.5(6) no . . . . O3 Pt1 C7 N4 42.4(5) no . . . . C7 Pt1 O3 C13 70.2(4) no . . . . C1 Pt1 C7 N3 46.9(6) no . . . . C1 Pt1 C7 N4 -135.2(5) no . . . . C7 Pt1 C1 N1 -61.3(5) no . . . . C7 Pt1 C1 N2 120.6(5) no . . . . Pt1 O1 C11 O2 -8.6(9) no . . . . Pt1 O1 C11 C12 172.0(3) no . . . . Pt1 O3 C13 O4 6.5(8) no . . . . Pt1 O3 C13 C14 -173.3(3) no . . . . C1 N1 C2 C3 0.1(6) no . . . . C2 N1 C1 Pt1 -178.4(4) no . . . . C2 N1 C1 N2 0.1(6) no . . . . C1 N1 C5 C6 81.0(6) no . . . . C5 N1 C1 Pt1 4.1(8) no . . . . C5 N1 C1 N2 -177.4(5) no . . . . C2 N1 C5 C6 -96.0(7) no . . . . C5 N1 C2 C3 177.4(5) no . . . . C1 N2 C3 C2 0.2(7) no . . . . C3 N2 C1 Pt1 178.2(5) no . . . . C3 N2 C1 N1 -0.2(6) no . . . . C4 N2 C1 Pt1 -2.5(9) no . . . . C4 N2 C1 N1 179.2(5) no . . . . C4 N2 C3 C2 -179.1(5) no . . . . C6 N3 C7 Pt1 -6.2(10) no . . . . C6 N3 C7 N4 175.5(6) no . . . . C7 N3 C6 C5 6.1(10) no . . . . C6 N3 C8 C9 -176.7(5) no . . . . C8 N3 C6 C5 -178.2(5) no . . . . C7 N3 C8 C9 -0.1(7) no . . . . C8 N3 C7 Pt1 177.8(5) no . . . . C8 N3 C7 N4 -0.5(7) no . . . . C7 N4 C9 C8 -1.0(8) no . . . . C9 N4 C7 Pt1 -177.5(5) no . . . . C9 N4 C7 N3 0.9(7) no . . . . C10 N4 C7 Pt1 7.4(9) no . . . . C10 N4 C7 N3 -174.3(6) no . . . . C10 N4 C9 C8 174.3(6) no . . . . N1 C2 C3 N2 -0.2(7) no . . . . N1 C5 C6 N3 -66.6(6) no . . . . N3 C8 C9 N4 0.7(8) 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 Pt1 O2 3.240(5) no . . Pt1 O4 3.228(5) no . . Pt1 C4 3.460(8) no . . Pt1 C5 3.244(6) no . . Pt1 C10 3.371(9) no . . O1 N2 3.326(6) no . . O1 C4 3.308(9) no . . O2 N1 3.498(6) no . . O2 C1 3.130(8) no . . O3 N4 3.214(6) no . . O3 C10 2.998(9) no . . O4 C7 3.502(8) no . . N1 N3 3.077(7) no . . N1 C4 3.566(10) no . . N1 C7 3.202(8) no . . N2 C5 3.547(9) no . . N2 C11 3.578(8) no . . N3 C1 3.205(7) no . . N3 C10 3.597(10) no . . C1 C6 3.193(9) no . . C1 C11 3.240(8) no . . C2 C6 3.400(9) no . . C3 C5 3.587(10) no . . C5 C7 3.069(9) no . . C6 C9 3.579(10) no . . C7 C13 3.449(8) no . . C8 C10 3.594(10) no . . Pt1 O5 3.540(7) no . . O1 C15 3.152(13) no . . O2 O5 2.837(9) no . . O2 C8 3.392(10) no . 2_545 O3 C15 3.307(12) no . . O4 O5 2.772(8) no . . O4 C2 3.266(9) no . 2_555 O4 C5 3.265(7) no . 2_555 O4 C6 3.382(8) no . 2_555 O4 C10 3.481(10) no . 4_575 O5 Pt1 3.540(7) no . . O5 O2 2.837(9) no . . O5 O4 2.772(8) no . . O5 C2 3.303(8) no . 2_555 O5 C3 3.161(10) no . 4_565 O5 C9 3.495(10) no . 4_575 O5 C11 3.470(10) no . . O5 C13 3.556(10) no . . C2 O4 3.266(9) no . 2_545 C2 O5 3.303(8) no . 2_545 C2 C5 3.512(9) no . 2_545 C2 C6 3.380(10) no . 2_545 C2 C9 3.384(9) no . 3_575 C3 O5 3.161(10) no . 4_564 C5 O4 3.265(7) no . 2_545 C5 C2 3.512(9) no . 2_555 C6 O4 3.382(8) no . 2_545 C6 C2 3.380(10) no . 2_555 C8 O2 3.392(10) no . 2_555 C9 O5 3.495(10) no . 4_574 C9 C2 3.384(9) no . 3_575 C10 O4 3.481(10) no . 4_574 C11 O5 3.470(10) no . . C13 O5 3.556(10) no . . C15 O1 3.152(13) no . . C15 O3 3.307(12) no . . Pt1 H4C 2.9813 no . . Pt1 H5A 2.8461 no . . Pt1 H10C 2.8735 no . . O1 H4C 2.5578 no . . O1 H12A 2.6949 no . . O1 H12B 3.1410 no . . O1 H12C 2.4888 no . . O2 H5A 3.3848 no . . O2 H12A 2.9400 no . . O2 H12B 2.5105 no . . O2 H12C 3.0919 no . . O3 H10A 2.8532 no . . O3 H10C 2.5849 no . . O3 H14A 2.9546 no . . O3 H14B 3.0150 no . . O3 H14C 2.3828 no . . O4 H14A 2.6741 no . . O4 H14B 2.6100 no . . O4 H14C 3.1501 no . . N1 H3 3.0927 no . . N1 H6A 2.6161 no . . N1 H6B 3.2864 no . . N2 H2 3.1263 no . . N3 H5A 2.7217 no . . N3 H5B 3.3596 no . . N3 H9 3.1194 no . . N4 H8 3.0962 no . . C1 H2 3.1482 no . . C1 H3 3.1469 no . . C1 H4A 3.0093 no . . C1 H4B 3.2014 no . . C1 H4C 2.6103 no . . C1 H5A 2.5964 no . . C1 H5B 3.2162 no . . C1 H6A 3.4683 no . . C2 H5A 3.2393 no . . C2 H5B 2.6471 no . . C2 H6A 3.1882 no . . C3 H4A 2.8953 no . . C3 H4B 2.6792 no . . C3 H4C 3.2821 no . . C4 H3 2.8125 no . . C5 H2 2.8421 no . . C6 H8 2.7081 no . . C7 H5A 2.9715 no . . C7 H6A 3.1661 no . . C7 H6B 3.2211 no . . C7 H8 3.1824 no . . C7 H9 3.1724 no . . C7 H10A 3.0581 no . . C7 H10B 3.2147 no . . C7 H10C 2.6227 no . . C8 H6A 2.6821 no . . C8 H6B 2.6586 no . . C9 H10A 2.8833 no . . C9 H10B 2.6409 no . . C9 H10C 3.2578 no . . C10 H9 2.7676 no . . C11 H4C 3.1936 no . . C13 H10A 3.2221 no . . C13 H10C 3.5195 no . . C14 H10A 3.4349 no . . H2 H3 2.4659 no . . H2 H5B 2.6362 no . . H2 H6A 3.2941 no . . H3 H4A 3.0742 no . . H3 H4B 2.6954 no . . H4B H12A 3.5570 no . . H4C H12A 3.3410 no . . H5A H6A 2.8533 no . . H5A H6B 2.3908 no . . H5B H6A 2.3796 no . . H5B H6B 2.2948 no . . H6A H8 2.7368 no . . H6B H8 2.6716 no . . H8 H9 2.4695 no . . H9 H10A 3.0232 no . . H9 H10B 2.6453 no . . H10A H14B 3.3877 no . . H10A H14C 3.1296 no . . Pt1 H5aw 3.21(12) no . . Pt1 H5bw 3.09(11) no . . Pt1 H15A 3.0928 no . . Cl1 H4B 3.2813 no . 2_655 Cl1 H4C 3.3578 no . . Cl1 H10C 3.4171 no . . Cl1 H12A 3.4942 no . 2_655 Cl1 H12B 3.1900 no . 4_564 Cl1 H14C 3.2045 no . 2_645 Cl2 H4A 3.5283 no . 2_655 Cl2 H4B 3.0907 no . 2_655 Cl2 H5bw 3.60(8) no . 3_676 Cl2 H10A 3.3662 no . 2_645 Cl2 H10B 3.2435 no . 2_645 Cl2 H12C 3.3755 no . . Cl2 H12C 3.2192 no . 3_676 Cl2 H14A 3.5195 no . 3_676 O1 H5aw 3.05(12) no . . O1 H5bw 3.44(11) no . . O1 H15A 2.1689 no . . O1 H15B 3.5874 no . . O2 H5aw 2.05(11) no . . O2 H4A 2.6584 no . 4_565 O2 H6B 3.0713 no . 2_545 O2 H5bw 3.13(9) no . . O2 H8 2.6377 no . 2_545 O2 H14B 3.5077 no . 1_545 O3 H5bw 3.13(11) no . . O3 H15A 2.7637 no . . O3 H15B 2.9266 no . . O4 H5aw 3.15(11) no . . O4 H2 2.5679 no . 2_555 O4 H5B 2.6217 no . 2_555 O4 H6A 2.8234 no . 2_555 O4 H6B 3.5041 no . 2_555 O4 H5bw 1.98(10) no . . O4 H9 3.3037 no . 4_575 O4 H10B 2.5332 no . 4_575 O5 H2 2.4683 no . 2_555 O5 H3 2.5097 no . 4_565 O5 H4A 3.2197 no . 4_565 O5 H4B 3.5255 no . 4_565 O5 H5A 2.7575 no . . O5 H8 3.1413 no . 2_545 O5 H9 3.5631 no . 2_545 O5 H9 2.6359 no . 4_575 O5 H10B 3.1237 no . 4_575 N1 H6B 3.1772 no . 2_545 N1 H9 3.5513 no . 3_575 N2 H8 3.2366 no . 3_575 N3 H2 3.3613 no . 2_555 N3 H5B 3.1121 no . 2_555 N4 H3 3.5560 no . 1_565 N4 H5B 3.1807 no . 2_555 N4 H6A 3.4554 no . 3_575 C1 H8 3.5995 no . 3_575 C2 H5A 2.9242 no . 2_545 C2 H6B 2.7822 no . 2_545 C2 H5bw 3.15(9) no . 2_545 C2 H8 3.5649 no . 3_575 C2 H9 2.7531 no . 3_575 C3 H5aw 3.36(12) no . 4_564 C3 H5A 3.4343 no . 2_545 C3 H6B 3.0921 no . 2_545 C3 H8 3.2242 no . 3_575 C3 H9 3.4740 no . 1_545 C3 H9 3.0550 no . 3_575 C4 H5aw 3.38(10) no . 4_564 C4 H12B 3.4848 no . 4_564 C5 H2 3.0860 no . 2_555 C6 H2 3.2188 no . 2_555 C6 H14B 3.5664 no . 2_545 C7 H2 3.5961 no . 2_555 C7 H5B 3.1745 no . 2_555 C8 H5aw 3.45(11) no . 2_555 C8 H5A 3.4090 no . 2_555 C8 H5B 3.1264 no . 2_555 C8 H6A 3.4780 no . 3_575 C9 H2 3.3529 no . 3_575 C9 H3 3.0936 no . 1_565 C9 H5A 3.5938 no . 2_555 C9 H5B 3.1637 no . 2_555 C9 H6A 3.1852 no . 3_575 C9 H5bw 3.50(11) no . 4_574 C10 H3 3.5822 no . 1_565 C10 H5bw 3.52(9) no . 4_574 C10 H14A 3.5165 no . 4_574 C11 H5aw 2.71(12) no . . C11 H4A 3.1202 no . 4_565 C11 H5bw 3.52(10) no . . C11 H14B 3.5817 no . 1_545 C11 H15A 3.2723 no . . C12 H4A 3.2656 no . 4_565 C12 H14B 3.2697 no . 1_545 C12 H14C 3.4473 no . 3_676 C12 H15A 3.5808 no . . C12 H15B 3.4342 no . 3_676 C13 H5B 3.2215 no . 2_555 C13 H5bw 2.75(10) no . . C13 H10B 3.1146 no . 4_575 C14 H10B 3.3572 no . 4_575 C14 H12A 3.2138 no . 1_565 C14 H12B 3.5272 no . 1_565 C14 H12C 3.4632 no . 3_676 C15 H4B 3.3707 no . 2_655 C15 H4C 3.5500 no . . C15 H10C 3.5935 no . . C15 H12C 3.3585 no . 3_676 H5aw Pt1 3.21(12) no . . H5aw O1 3.05(12) no . . H5aw O2 2.05(11) no . . H5aw O4 3.15(11) no . . H5aw C3 3.36(12) no . 4_565 H5aw C4 3.38(10) no . 4_565 H5aw C8 3.45(11) no . 2_545 H5aw C11 2.71(12) no . . H5aw H2 3.0342 no . 2_555 H5aw H3 2.8787 no . 4_565 H5aw H4A 2.7674 no . 4_565 H5aw H4B 3.3797 no . 4_565 H5aw H5A 2.7295 no . . H5aw H8 2.8032 no . 2_545 H5aw H9 3.4164 no . 4_575 H2 O4 2.5679 no . 2_545 H2 O5 2.4683 no . 2_545 H2 N3 3.3613 no . 2_545 H2 C5 3.0860 no . 2_545 H2 C6 3.2188 no . 2_545 H2 C7 3.5961 no . 2_545 H2 C9 3.3529 no . 3_575 H2 H5aw 3.0342 no . 2_545 H2 H5A 2.3165 no . 2_545 H2 H5B 3.4514 no . 2_545 H2 H6B 2.8895 no . 2_545 H2 H5bw 2.2519 no . 2_545 H2 H9 2.5835 no . 3_575 H3 O5 2.5097 no . 4_564 H3 N4 3.5560 no . 1_545 H3 C9 3.0936 no . 1_545 H3 C10 3.5822 no . 1_545 H3 H5aw 2.8787 no . 4_564 H3 H5A 3.3621 no . 2_545 H3 H5B 3.4412 no . 2_545 H3 H6B 3.4178 no . 2_545 H3 H5bw 3.1433 no . 4_564 H3 H8 3.4719 no . 3_575 H3 H9 2.5766 no . 1_545 H3 H9 3.1456 no . 3_575 H3 H10A 3.0491 no . 1_545 H4A Cl2 3.5283 no . 2_645 H4A O2 2.6584 no . 4_564 H4A O5 3.2197 no . 4_564 H4A C11 3.1202 no . 4_564 H4A C12 3.2656 no . 4_564 H4A H5aw 2.7674 no . 4_564 H4A H8 3.1469 no . 3_575 H4A H12B 2.6870 no . 4_564 H4A H12C 3.5573 no . 4_564 H4A H15B 3.5926 no . 2_645 H4B Cl1 3.2813 no . 2_645 H4B Cl2 3.0907 no . 2_645 H4B O5 3.5255 no . 4_564 H4B C15 3.3707 no . 2_645 H4B H5aw 3.3797 no . 4_564 H4B H10A 3.1264 no . 1_545 H4B H15B 3.3257 no . 2_645 H4C Cl1 3.3578 no . . H4C C15 3.5500 no . . H4C H12B 3.4847 no . 4_564 H4C H15A 2.8794 no . . H5A O5 2.7575 no . . H5A C2 2.9242 no . 2_555 H5A C3 3.4343 no . 2_555 H5A C8 3.4090 no . 2_545 H5A C9 3.5938 no . 2_545 H5A H5aw 2.7295 no . . H5A H2 2.3165 no . 2_555 H5A H3 3.3621 no . 2_555 H5A H5bw 2.8001 no . . H5A H8 3.4489 no . 2_545 H5B O4 2.6217 no . 2_545 H5B N3 3.1121 no . 2_545 H5B N4 3.1807 no . 2_545 H5B C7 3.1745 no . 2_545 H5B C8 3.1264 no . 2_545 H5B C9 3.1637 no . 2_545 H5B C13 3.2215 no . 2_545 H5B H2 3.4514 no . 2_555 H5B H3 3.4412 no . 2_555 H5B H8 3.5736 no . 2_545 H5B H14B 3.5507 no . 2_545 H6A O4 2.8234 no . 2_545 H6A N4 3.4554 no . 3_575 H6A C8 3.4780 no . 3_575 H6A C9 3.1852 no . 3_575 H6A H9 3.3154 no . 3_575 H6A H10B 3.4605 no . 3_575 H6A H14B 3.3018 no . 2_545 H6B O2 3.0713 no . 2_555 H6B O4 3.5041 no . 2_545 H6B N1 3.1772 no . 2_555 H6B C2 2.7822 no . 2_555 H6B C3 3.0921 no . 2_555 H6B H2 2.8895 no . 2_555 H6B H3 3.4178 no . 2_555 H6B H14B 2.9785 no . 2_545 H5bw Pt1 3.09(11) no . . H5bw Cl2 3.60(8) no . 3_676 H5bw O1 3.44(11) no . . H5bw O2 3.13(9) no . . H5bw O3 3.13(11) no . . H5bw O4 1.98(10) no . . H5bw C2 3.15(9) no . 2_555 H5bw C9 3.50(11) no . 4_575 H5bw C10 3.52(9) no . 4_575 H5bw C11 3.52(10) no . . H5bw C13 2.75(10) no . . H5bw H2 2.2519 no . 2_555 H5bw H3 3.1433 no . 4_565 H5bw H5A 2.8001 no . . H5bw H9 2.7124 no . 4_575 H5bw H10A 3.5904 no . 4_575 H5bw H10B 2.7575 no . 4_575 H8 O2 2.6377 no . 2_555 H8 O5 3.1413 no . 2_555 H8 N2 3.2366 no . 3_575 H8 C1 3.5995 no . 3_575 H8 C2 3.5649 no . 3_575 H8 C3 3.2242 no . 3_575 H8 H5aw 2.8032 no . 2_555 H8 H3 3.4719 no . 3_575 H8 H4A 3.1469 no . 3_575 H8 H5A 3.4489 no . 2_555 H8 H5B 3.5736 no . 2_555 H9 O4 3.3037 no . 4_574 H9 O5 3.5631 no . 2_555 H9 O5 2.6359 no . 4_574 H9 N1 3.5513 no . 3_575 H9 C2 2.7531 no . 3_575 H9 C3 3.4740 no . 1_565 H9 C3 3.0550 no . 3_575 H9 H5aw 3.4164 no . 4_574 H9 H2 2.5835 no . 3_575 H9 H3 2.5766 no . 1_565 H9 H3 3.1456 no . 3_575 H9 H6A 3.3154 no . 3_575 H9 H5bw 2.7124 no . 4_574 H10A Cl2 3.3662 no . 2_655 H10A H3 3.0491 no . 1_565 H10A H4B 3.1264 no . 1_565 H10A H5bw 3.5904 no . 4_574 H10B Cl2 3.2435 no . 2_655 H10B O4 2.5332 no . 4_574 H10B O5 3.1237 no . 4_574 H10B C13 3.1146 no . 4_574 H10B C14 3.3572 no . 4_574 H10B H6A 3.4605 no . 3_575 H10B H5bw 2.7575 no . 4_574 H10B H14A 2.8091 no . 4_574 H10C Cl1 3.4171 no . . H10C C15 3.5935 no . . H10C H14A 3.3389 no . 4_574 H10C H15A 3.3965 no . . H10C H15B 3.3240 no . . H12A Cl1 3.4942 no . 2_645 H12A C14 3.2138 no . 1_545 H12A H14A 3.2334 no . 1_545 H12A H14A 3.3449 no . 3_676 H12A H14B 2.7841 no . 1_545 H12A H14C 3.0973 no . 1_545 H12A H14C 3.4831 no . 3_676 H12B Cl1 3.1900 no . 4_565 H12B C4 3.4848 no . 4_565 H12B C14 3.5272 no . 1_545 H12B H4A 2.6870 no . 4_565 H12B H4C 3.4847 no . 4_565 H12B H14A 3.1716 no . 1_545 H12B H14B 3.1114 no . 1_545 H12B H14C 3.3863 no . 3_676 H12B H15B 3.3326 no . 3_676 H12C Cl2 3.3755 no . . H12C Cl2 3.2192 no . 3_676 H12C C14 3.4632 no . 3_676 H12C C15 3.3585 no . 3_676 H12C H4A 3.5573 no . 4_565 H12C H14A 3.1703 no . 3_676 H12C H14C 2.9299 no . 3_676 H12C H15A 3.1954 no . . H12C H15B 2.7167 no . 3_676 H14A Cl2 3.5195 no . 3_676 H14A C10 3.5165 no . 4_575 H14A H10B 2.8091 no . 4_575 H14A H10C 3.3389 no . 4_575 H14A H12A 3.2334 no . 1_565 H14A H12A 3.3449 no . 3_676 H14A H12B 3.1716 no . 1_565 H14A H12C 3.1703 no . 3_676 H14B O2 3.5077 no . 1_565 H14B C6 3.5664 no . 2_555 H14B C11 3.5817 no . 1_565 H14B C12 3.2697 no . 1_565 H14B H5B 3.5507 no . 2_555 H14B H6A 3.3018 no . 2_555 H14B H6B 2.9785 no . 2_555 H14B H12A 2.7841 no . 1_565 H14B H12B 3.1114 no . 1_565 H14C Cl1 3.2045 no . 2_655 H14C C12 3.4473 no . 3_676 H14C H12A 3.0973 no . 1_565 H14C H12A 3.4831 no . 3_676 H14C H12B 3.3863 no . 3_676 H14C H12C 2.9299 no . 3_676 H14C H15B 3.1785 no . . H15A Pt1 3.0928 no . . H15A O1 2.1689 no . . H15A O3 2.7637 no . . H15A C11 3.2723 no . . H15A C12 3.5808 no . . H15A H4C 2.8794 no . . H15A H10C 3.3965 no . . H15A H12C 3.1954 no . . H15B O1 3.5874 no . . H15B O3 2.9266 no . . H15B C12 3.4342 no . 3_676 H15B H4A 3.5926 no . 2_655 H15B H4B 3.3257 no . 2_655 H15B H10C 3.3240 no . . H15B H12B 3.3326 no . 3_676 H15B H12C 2.7167 no . 3_676 H15B H14C 3.1785 no . . #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O5 H5aw O2 . . . 2.837(9) 0.791 2.05(11) 170(10) no O5 H5bw O4 . . . 2.772(8) 0.811 1.98(10) 164(10) no #============================================================================== data_2-PtbisNHCSH _database_code_depnum_ccdc_archive 'CCDC 893709' #TrackingRef '- Maeda-Nishioka-rev2nd.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C10 H16 N4 Pt S2' _chemical_formula_moiety 'C10 H16 N4 Pt S2' _chemical_formula_weight 451.47 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 8.6659(17) _cell_length_b 15.000(3) _cell_length_c 11.0087(17) _cell_angle_alpha 90.0000 _cell_angle_beta 104.135(5) _cell_angle_gamma 90.0000 _cell_volume 1387.7(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5233 _cell_measurement_theta_min 4.05 _cell_measurement_theta_max 27.47 _cell_measurement_temperature 193 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.030 _exptl_crystal_density_diffrn 2.161 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 856.00 _exptl_absorpt_coefficient_mu 10.356 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.256 _exptl_absorpt_correction_T_max 0.733 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 193 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 14907 _diffrn_reflns_av_R_equivalents 0.0773 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measured_fraction_theta_full 0.980 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 14 _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 3119 _reflns_number_gt 2585 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0512 _refine_ls_wR_factor_ref 0.1327 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3119 _refine_ls_number_parameters 158 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0634P)^2^+5.3567P] 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 0.000 _refine_diff_density_max 3.860 _refine_diff_density_min -2.080 _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) ; Pt Pt -1.7033 8.3905 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; 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 0.75068(4) 0.47261(2) 0.76627(3) 0.03770(16) Uani 1.0 1 d . . . S2 S 0.6481(3) 0.61245(17) 0.8060(3) 0.0498(6) Uani 1.0 1 d . . . S3 S 0.5620(4) 0.4046(2) 0.8573(3) 0.0597(7) Uani 1.0 1 d . . . N5 N 0.9207(10) 0.5823(5) 0.6028(7) 0.0418(17) Uani 1.0 1 d . . . N15 N 0.9878(9) 0.3250(5) 0.7493(7) 0.0414(17) Uani 1.0 1 d . . . N16 N 0.7573(9) 0.2965(6) 0.6352(7) 0.0450(18) Uani 1.0 1 d . . . N17 N 1.0799(10) 0.5135(5) 0.7536(7) 0.0390(17) Uani 1.0 1 d . . . C4 C 1.1756(12) 0.5560(7) 0.6889(9) 0.045(2) Uani 1.0 1 d . . . C6 C 0.7774(13) 0.6148(7) 0.5186(9) 0.050(3) Uani 1.0 1 d . . . C7 C 1.0775(13) 0.5988(7) 0.5945(9) 0.049(3) Uani 1.0 1 d . . . C8 C 0.9988(12) 0.2470(7) 0.6845(10) 0.049(3) Uani 1.0 1 d . . . C9 C 0.8363(11) 0.3573(6) 0.7197(8) 0.0383(19) Uani 1.0 1 d . . . C10 C 0.8563(12) 0.2281(7) 0.6157(10) 0.051(3) Uani 1.0 1 d . . . C11 C 0.5899(12) 0.3056(8) 0.5671(11) 0.059(3) Uani 1.0 1 d . . . C12 C 1.1308(12) 0.3609(8) 0.8391(10) 0.053(3) Uani 1.0 1 d . . . C13 C 1.1316(12) 0.4594(7) 0.8662(8) 0.043(3) Uani 1.0 1 d . . . C14 C 0.9247(11) 0.5298(5) 0.7031(8) 0.0339(19) Uani 1.0 1 d . . . H2 H 0.5515 0.6021 0.8665 0.0597 Uiso 1.0 1 calc R . . H3 H 0.5179 0.4572 0.9238 0.0716 Uiso 1.0 1 calc R . . H4 H 1.2886 0.5552 0.7076 0.0539 Uiso 1.0 1 calc R . . H6A H 0.7526 0.5782 0.4426 0.0605 Uiso 1.0 1 calc R . . H6B H 0.7929 0.6768 0.4963 0.0605 Uiso 1.0 1 calc R . . H6C H 0.6892 0.6116 0.5597 0.0605 Uiso 1.0 1 calc R . . H7 H 1.1081 0.6341 0.5326 0.0589 Uiso 1.0 1 calc R . . H8 H 1.0928 0.2133 0.6891 0.0588 Uiso 1.0 1 calc R . . H10 H 0.8268 0.1776 0.5630 0.0609 Uiso 1.0 1 calc R . . H11A H 0.5833 0.3154 0.4780 0.0704 Uiso 1.0 1 calc R . . H11B H 0.5424 0.3564 0.6006 0.0704 Uiso 1.0 1 calc R . . H11C H 0.5321 0.2510 0.5773 0.0704 Uiso 1.0 1 calc R . . H12A H 1.2249 0.3472 0.8063 0.0631 Uiso 1.0 1 calc R . . H12B H 1.1439 0.3284 0.9193 0.0631 Uiso 1.0 1 calc R . . H13A H 1.0606 0.4712 0.9226 0.0518 Uiso 1.0 1 calc R . . H13B H 1.2406 0.4776 0.9107 0.0518 Uiso 1.0 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.0321(3) 0.0378(3) 0.0405(3) 0.00151(13) 0.00354(15) 0.00696(12) S2 0.0480(15) 0.0482(15) 0.0543(14) 0.0050(11) 0.0147(12) 0.0001(11) S3 0.0422(15) 0.0602(18) 0.0804(19) 0.0016(13) 0.0223(13) 0.0141(14) N5 0.056(5) 0.033(4) 0.036(4) -0.004(4) 0.010(4) 0.002(3) N15 0.042(5) 0.044(5) 0.036(4) 0.004(4) 0.008(4) 0.012(3) N16 0.042(5) 0.039(5) 0.052(5) -0.001(4) 0.009(4) 0.010(4) N17 0.039(5) 0.044(5) 0.031(4) -0.008(4) 0.004(4) -0.001(3) C4 0.041(6) 0.050(6) 0.044(5) -0.001(5) 0.012(5) -0.000(4) C6 0.060(7) 0.042(6) 0.045(5) 0.011(5) 0.004(5) 0.008(4) C7 0.060(7) 0.044(6) 0.052(6) -0.010(5) 0.031(5) -0.004(5) C8 0.044(6) 0.045(6) 0.058(6) 0.007(5) 0.015(5) 0.014(5) C9 0.039(5) 0.032(5) 0.043(5) -0.010(4) 0.007(4) 0.008(4) C10 0.050(7) 0.028(5) 0.071(7) 0.006(5) 0.009(5) 0.009(5) C11 0.044(6) 0.043(6) 0.077(7) -0.004(5) -0.009(5) -0.006(5) C12 0.036(6) 0.064(7) 0.051(6) 0.007(5) -0.001(5) 0.015(5) C13 0.037(6) 0.062(7) 0.030(5) 0.002(5) 0.007(4) 0.007(4) C14 0.040(5) 0.032(5) 0.029(4) 0.003(4) 0.008(4) 0.000(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _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 S2 2.360(3) yes . . Pt1 S3 2.349(4) yes . . Pt1 C9 1.998(9) yes . . Pt1 C14 2.001(10) yes . . N5 C6 1.442(12) yes . . N5 C7 1.405(14) yes . . N5 C14 1.350(11) yes . . N15 C8 1.386(13) yes . . N15 C9 1.362(12) yes . . N15 C12 1.484(12) yes . . N16 C9 1.361(11) yes . . N16 C10 1.388(13) yes . . N16 C11 1.467(12) yes . . N17 C4 1.375(14) yes . . N17 C13 1.458(12) yes . . N17 C14 1.346(12) yes . . C4 C7 1.336(13) yes . . C8 C10 1.313(14) yes . . C12 C13 1.508(15) yes . . S2 H2 1.200 no . . S3 H3 1.200 no . . C4 H4 0.950 no . . C6 H6A 0.980 no . . C6 H6B 0.980 no . . C6 H6C 0.980 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C10 H10 0.950 no . . C11 H11A 0.980 no . . C11 H11B 0.980 no . . C11 H11C 0.980 no . . C12 H12A 0.990 no . . C12 H12B 0.990 no . . C13 H13A 0.990 no . . C13 H13B 0.990 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 S2 Pt1 S3 88.51(11) yes . . . S2 Pt1 C9 175.8(3) yes . . . S2 Pt1 C14 91.9(3) yes . . . S3 Pt1 C9 94.3(3) yes . . . S3 Pt1 C14 175.1(3) yes . . . C9 Pt1 C14 85.6(4) yes . . . C6 N5 C7 126.4(8) yes . . . C6 N5 C14 124.7(9) yes . . . C7 N5 C14 108.9(8) yes . . . C8 N15 C9 111.1(7) yes . . . C8 N15 C12 119.8(8) yes . . . C9 N15 C12 129.1(8) yes . . . C9 N16 C10 112.0(8) yes . . . C9 N16 C11 123.8(9) yes . . . C10 N16 C11 124.1(8) yes . . . C4 N17 C13 126.8(8) yes . . . C4 N17 C14 111.8(8) yes . . . C13 N17 C14 121.3(9) yes . . . N17 C4 C7 106.0(9) yes . . . N5 C7 C4 107.8(9) yes . . . N15 C8 C10 107.8(9) yes . . . Pt1 C9 N15 130.0(6) yes . . . Pt1 C9 N16 126.8(7) yes . . . N15 C9 N16 102.7(8) yes . . . N16 C10 C8 106.3(9) yes . . . N15 C12 C13 116.7(8) yes . . . N17 C13 C12 113.0(8) yes . . . Pt1 C14 N5 131.6(7) yes . . . Pt1 C14 N17 122.7(6) yes . . . N5 C14 N17 105.4(9) yes . . . Pt1 S2 H2 109.468 no . . . Pt1 S3 H3 109.474 no . . . N17 C4 H4 127.005 no . . . C7 C4 H4 126.993 no . . . N5 C6 H6A 109.476 no . . . N5 C6 H6B 109.467 no . . . N5 C6 H6C 109.473 no . . . H6A C6 H6B 109.473 no . . . H6A C6 H6C 109.471 no . . . H6B C6 H6C 109.467 no . . . N5 C7 H7 126.082 no . . . C4 C7 H7 126.085 no . . . N15 C8 H8 126.079 no . . . C10 C8 H8 126.082 no . . . N16 C10 H10 126.841 no . . . C8 C10 H10 126.841 no . . . N16 C11 H11A 109.465 no . . . N16 C11 H11B 109.467 no . . . N16 C11 H11C 109.475 no . . . H11A C11 H11B 109.471 no . . . H11A C11 H11C 109.471 no . . . H11B C11 H11C 109.479 no . . . N15 C12 H12A 108.110 no . . . N15 C12 H12B 108.119 no . . . C13 C12 H12A 108.113 no . . . C13 C12 H12B 108.117 no . . . H12A C12 H12B 107.303 no . . . N17 C13 H13A 108.980 no . . . N17 C13 H13B 108.984 no . . . C12 C13 H13A 108.980 no . . . C12 C13 H13B 108.977 no . . . H13A C13 H13B 107.772 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 S2 Pt1 C14 N5 -64.3(7) no . . . . S2 Pt1 C14 N17 122.3(6) no . . . . S3 Pt1 C9 N15 -123.9(8) no . . . . S3 Pt1 C9 N16 65.6(7) no . . . . C9 Pt1 C14 N5 112.3(7) no . . . . C9 Pt1 C14 N17 -61.1(6) no . . . . C14 Pt1 C9 N15 51.2(8) no . . . . C14 Pt1 C9 N16 -119.3(8) no . . . . C6 N5 C7 C4 -179.2(8) no . . . . C6 N5 C14 Pt1 4.5(13) no . . . . C6 N5 C14 N17 178.7(7) no . . . . C7 N5 C14 Pt1 -175.2(7) no . . . . C7 N5 C14 N17 -0.9(9) no . . . . C14 N5 C7 C4 0.4(10) no . . . . C8 N15 C9 Pt1 -172.4(8) no . . . . C8 N15 C9 N16 -0.1(10) no . . . . C9 N15 C8 C10 -1.1(11) no . . . . C8 N15 C12 C13 156.1(8) no . . . . C12 N15 C8 C10 177.7(8) no . . . . C9 N15 C12 C13 -25.3(14) no . . . . C12 N15 C9 Pt1 9.0(15) no . . . . C12 N15 C9 N16 -178.8(8) no . . . . C9 N16 C10 C8 -2.0(11) no . . . . C10 N16 C9 Pt1 173.9(8) no . . . . C10 N16 C9 N15 1.3(10) no . . . . C11 N16 C9 Pt1 -2.5(14) no . . . . C11 N16 C9 N15 -175.1(9) no . . . . C11 N16 C10 C8 174.3(9) no . . . . C4 N17 C13 C12 -97.2(10) no . . . . C13 N17 C4 C7 -178.6(8) no . . . . C4 N17 C14 Pt1 176.1(7) no . . . . C4 N17 C14 N5 1.2(10) no . . . . C14 N17 C4 C7 -1.0(10) no . . . . C13 N17 C14 Pt1 -6.1(12) no . . . . C13 N17 C14 N5 179.0(7) no . . . . C14 N17 C13 C12 85.4(10) no . . . . N17 C4 C7 N5 0.3(11) no . . . . N15 C8 C10 N16 1.8(12) no . . . . N15 C12 C13 N17 -45.7(12) 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 Pt1 C6 3.514(10) no . . Pt1 C11 3.396(11) no . . Pt1 C13 3.220(10) no . . S3 C11 3.584(13) no . . N5 C13 3.544(11) no . . N15 N17 2.935(11) no . . N15 C11 3.553(12) no . . N15 C14 3.139(11) no . . N16 C12 3.591(12) no . . N17 C6 3.544(12) no . . N17 C9 3.115(12) no . . C4 C12 3.430(15) no . . C7 C13 3.586(14) no . . C8 C11 3.573(14) no . . C9 C13 3.079(12) no . . C10 C12 3.580(14) no . . C12 C14 3.247(13) no . . N5 C7 3.480(13) no . 3_766 N5 C8 3.358(13) no . 2_756 N16 C7 3.560(14) no . 3_766 N17 C10 3.515(12) no . 2_756 C4 C6 3.522(15) no . 3_766 C4 C10 3.414(15) no . 2_756 C6 C4 3.522(15) no . 3_766 C6 C11 3.313(15) no . 3_666 C7 N5 3.480(13) no . 3_766 C7 N16 3.560(14) no . 3_766 C7 C8 3.476(15) no . 2_756 C8 N5 3.358(13) no . 2_746 C8 C7 3.476(15) no . 2_746 C8 C14 3.492(13) no . 2_746 C10 N17 3.515(12) no . 2_746 C10 C4 3.414(15) no . 2_746 C11 C6 3.313(15) no . 3_666 C14 C8 3.492(13) no . 2_756 Pt1 H6C 3.0347 no . . Pt1 H11B 2.8308 no . . Pt1 H13A 2.8138 no . . S2 H3 3.0159 no . . S2 H6C 2.8200 no . . S3 H2 2.9667 no . . S3 H11B 2.8814 no . . N5 H4 3.1405 no . . N15 H10 3.1056 no . . N15 H13A 2.8726 no . . N15 H13B 3.3599 no . . N16 H8 3.0862 no . . N17 H7 3.0885 no . . N17 H12A 2.7896 no . . N17 H12B 3.2937 no . . C4 H12A 3.3756 no . . C4 H13A 3.2377 no . . C4 H13B 2.6440 no . . C6 H7 2.8473 no . . C7 H6A 2.9185 no . . C7 H6B 2.7053 no . . C7 H6C 3.2982 no . . C8 H12A 2.5710 no . . C8 H12B 2.8569 no . . C9 H8 3.1763 no . . C9 H10 3.1896 no . . C9 H11A 3.0708 no . . C9 H11B 2.5636 no . . C9 H11C 3.1506 no . . C9 H12A 3.2717 no . . C9 H12B 3.0434 no . . C9 H13A 3.0929 no . . C10 H11A 2.8027 no . . C10 H11B 3.3031 no . . C10 H11C 2.7586 no . . C11 H10 2.8191 no . . C12 H8 2.7332 no . . C13 H4 2.8503 no . . C14 H4 3.1651 no . . C14 H6A 2.9809 no . . C14 H6B 3.1760 no . . C14 H6C 2.5673 no . . C14 H7 3.1553 no . . C14 H13A 2.5706 no . . C14 H13B 3.2054 no . . H2 H3 2.3024 no . . H4 H7 2.4672 no . . H4 H12A 3.3927 no . . H4 H13B 2.6420 no . . H6A H7 3.1126 no . . H6B H7 2.7386 no . . H8 H10 2.4419 no . . H8 H12A 2.5080 no . . H8 H12B 3.0087 no . . H10 H11A 2.9380 no . . H10 H11C 2.8206 no . . H12A H13A 2.8305 no . . H12A H13B 2.2555 no . . H12B H13A 2.2629 no . . H12B H13B 2.3991 no . . Pt1 H13A 3.5190 no . 3_767 S2 H4 3.1576 no . 1_455 S2 H8 2.6965 no . 2_756 S2 H11A 3.4511 no . 3_666 S2 H11C 3.0640 no . 2_656 S2 H12B 3.2432 no . 3_767 S2 H13B 3.3180 no . 3_767 S3 H2 3.4179 no . 3_667 S3 H3 3.3765 no . 3_667 S3 H4 3.3946 no . 1_455 S3 H10 3.0621 no . 4_555 S3 H11A 3.5445 no . 4_555 S3 H11C 3.4189 no . 4_555 S3 H12A 2.9651 no . 1_455 S3 H13B 3.1783 no . 1_455 S3 H13B 3.2310 no . 3_767 N5 H7 3.5549 no . 3_766 N5 H8 3.0422 no . 2_756 N15 H7 3.0731 no . 3_766 N16 H7 2.6284 no . 3_766 N17 H6A 3.1925 no . 3_766 N17 H8 3.4754 no . 2_756 N17 H10 3.1614 no . 2_756 C4 H2 3.4351 no . 1_655 C4 H6A 2.6408 no . 3_766 C4 H10 3.2882 no . 2_756 C6 H4 3.5118 no . 3_766 C6 H8 3.4688 no . 2_756 C6 H11A 3.3054 no . 3_666 C6 H11B 2.7950 no . 3_666 C6 H11C 3.3126 no . 3_666 C6 H12B 3.3122 no . 2_756 C7 H6A 3.1105 no . 3_766 C7 H8 3.5382 no . 2_756 C7 H11A 3.4758 no . 3_766 C8 H6B 3.2059 no . 3_766 C8 H7 2.9449 no . 3_766 C9 H7 2.9354 no . 3_766 C10 H7 2.6982 no . 3_766 C11 H2 3.4333 no . 2_646 C11 H6A 3.4212 no . 3_666 C11 H6B 3.2293 no . 3_666 C11 H6C 2.7733 no . 3_666 C11 H7 3.2060 no . 3_766 C12 H3 3.5614 no . 1_655 C12 H6B 3.2797 no . 2_746 C13 H3 3.2520 no . 1_655 C13 H3 3.5645 no . 3_767 C13 H10 3.3633 no . 2_756 C13 H13A 3.3398 no . 3_767 C14 H7 3.5351 no . 3_766 C14 H8 3.0159 no . 2_756 H2 S3 3.4179 no . 3_667 H2 C4 3.4351 no . 1_455 H2 C11 3.4333 no . 2_656 H2 H3 2.6757 no . 3_667 H2 H4 2.6077 no . 1_455 H2 H11C 2.4731 no . 2_656 H2 H12B 3.2519 no . 3_767 H2 H13B 3.4099 no . 1_455 H2 H13B 2.9210 no . 3_767 H3 S3 3.3765 no . 3_667 H3 C12 3.5614 no . 1_455 H3 C13 3.2520 no . 1_455 H3 C13 3.5645 no . 3_767 H3 H2 2.6757 no . 3_667 H3 H3 2.1948 no . 3_667 H3 H4 3.0764 no . 1_455 H3 H10 3.4055 no . 4_555 H3 H11C 3.5386 no . 4_555 H3 H12A 3.0395 no . 1_455 H3 H13B 2.3919 no . 1_455 H3 H13B 2.6069 no . 3_767 H4 S2 3.1576 no . 1_655 H4 S3 3.3946 no . 1_655 H4 C6 3.5118 no . 3_766 H4 H2 2.6077 no . 1_655 H4 H3 3.0764 no . 1_655 H4 H6A 2.5638 no . 3_766 H4 H10 3.4617 no . 2_756 H4 H11A 3.2075 no . 3_766 H6A N17 3.1925 no . 3_766 H6A C4 2.6408 no . 3_766 H6A C7 3.1105 no . 3_766 H6A C11 3.4212 no . 3_666 H6A H4 2.5638 no . 3_766 H6A H7 3.3926 no . 3_766 H6A H11B 2.6704 no . 3_666 H6A H11C 3.5263 no . 3_666 H6A H12A 3.0104 no . 3_766 H6B C8 3.2059 no . 3_766 H6B C11 3.2293 no . 3_666 H6B C12 3.2797 no . 2_756 H6B H8 3.4061 no . 2_756 H6B H8 2.9749 no . 3_766 H6B H11A 3.3429 no . 3_666 H6B H11B 2.8838 no . 3_666 H6B H11C 2.9401 no . 3_666 H6B H12A 3.3822 no . 2_756 H6B H12A 3.3165 no . 3_766 H6B H12B 2.4667 no . 2_756 H6C C11 2.7733 no . 3_666 H6C H8 3.3154 no . 2_756 H6C H11A 2.5437 no . 3_666 H6C H11B 2.3754 no . 3_666 H6C H11C 2.9642 no . 3_666 H6C H12B 3.5442 no . 2_756 H7 N5 3.5549 no . 3_766 H7 N15 3.0731 no . 3_766 H7 N16 2.6284 no . 3_766 H7 C8 2.9449 no . 3_766 H7 C9 2.9354 no . 3_766 H7 C10 2.6982 no . 3_766 H7 C11 3.2060 no . 3_766 H7 C14 3.5351 no . 3_766 H7 H6A 3.3926 no . 3_766 H7 H8 3.4868 no . 3_766 H7 H10 3.1134 no . 3_766 H7 H11A 2.8090 no . 3_766 H8 S2 2.6965 no . 2_746 H8 N5 3.0422 no . 2_746 H8 N17 3.4754 no . 2_746 H8 C6 3.4688 no . 2_746 H8 C7 3.5382 no . 2_746 H8 C14 3.0159 no . 2_746 H8 H6B 3.4061 no . 2_746 H8 H6B 2.9749 no . 3_766 H8 H6C 3.3154 no . 2_746 H8 H7 3.4868 no . 3_766 H8 H12B 3.1708 no . 4_554 H10 S3 3.0621 no . 4_554 H10 N17 3.1614 no . 2_746 H10 C4 3.2882 no . 2_746 H10 C13 3.3633 no . 2_746 H10 H3 3.4055 no . 4_554 H10 H4 3.4617 no . 2_746 H10 H7 3.1134 no . 3_766 H10 H12B 3.4914 no . 4_554 H10 H13A 3.2393 no . 2_746 H10 H13B 3.0841 no . 2_746 H11A S2 3.4511 no . 3_666 H11A S3 3.5445 no . 4_554 H11A C6 3.3054 no . 3_666 H11A C7 3.4758 no . 3_766 H11A H4 3.2075 no . 3_766 H11A H6B 3.3429 no . 3_666 H11A H6C 2.5437 no . 3_666 H11A H7 2.8090 no . 3_766 H11B C6 2.7950 no . 3_666 H11B H6A 2.6704 no . 3_666 H11B H6B 2.8838 no . 3_666 H11B H6C 2.3754 no . 3_666 H11C S2 3.0640 no . 2_646 H11C S3 3.4189 no . 4_554 H11C C6 3.3126 no . 3_666 H11C H2 2.4731 no . 2_646 H11C H3 3.5386 no . 4_554 H11C H6A 3.5263 no . 3_666 H11C H6B 2.9401 no . 3_666 H11C H6C 2.9642 no . 3_666 H11C H12B 3.5925 no . 4_454 H12A S3 2.9651 no . 1_655 H12A H3 3.0395 no . 1_655 H12A H6A 3.0104 no . 3_766 H12A H6B 3.3822 no . 2_746 H12A H6B 3.3165 no . 3_766 H12B S2 3.2432 no . 3_767 H12B C6 3.3122 no . 2_746 H12B H2 3.2519 no . 3_767 H12B H6B 2.4667 no . 2_746 H12B H6C 3.5443 no . 2_746 H12B H8 3.1708 no . 4_555 H12B H10 3.4914 no . 4_555 H12B H11C 3.5925 no . 4_655 H13A Pt1 3.5190 no . 3_767 H13A C13 3.3398 no . 3_767 H13A H10 3.2393 no . 2_756 H13A H13A 2.3733 no . 3_767 H13B S2 3.3180 no . 3_767 H13B S3 3.1783 no . 1_655 H13B S3 3.2310 no . 3_767 H13B H2 3.4099 no . 1_655 H13B H2 2.9210 no . 3_767 H13B H3 2.3919 no . 1_655 H13B H3 2.6069 no . 3_767 H13B H10 3.0841 no . 2_756 #============================================================================== data_Pt3S2BPh4-revised _database_code_depnum_ccdc_archive 'CCDC 893710' #TrackingRef '- Maeda-Nishioka-rev2nd.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C79.50 H85 B2 Cl3 N12 Pt3 S2' _chemical_formula_moiety 'C79.50 H85 B2 Cl3 N12 Pt3 S2' _chemical_formula_weight 1986.00 _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 16.4354(6) _cell_length_b 16.85850(10) _cell_length_c 18.2267(5) _cell_angle_alpha 66.813(6) _cell_angle_beta 83.602(8) _cell_angle_gamma 60.931(5) _cell_volume 4037.4(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 13428 _cell_measurement_theta_min 4.02 _cell_measurement_theta_max 26.37 _cell_measurement_temperature 193 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.010 _exptl_crystal_density_diffrn 1.634 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1946.00 _exptl_absorpt_coefficient_mu 5.364 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.528 _exptl_absorpt_correction_T_max 0.948 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 193 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 42363 _diffrn_reflns_av_R_equivalents 0.0520 _diffrn_reflns_theta_max 26.37 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_max 0.947 _diffrn_measured_fraction_theta_full 0.947 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _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 15625 _reflns_number_gt 11850 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0536 _refine_ls_wR_factor_ref 0.1376 _refine_ls_number_restraints 4 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 15625 _refine_ls_number_parameters 919 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] 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 0.002 _refine_diff_density_max 2.920 _refine_diff_density_min -2.170 _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) ; B B 0.0013 0.0007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; Pt Pt -1.7033 8.3905 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; 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 0.66456(2) 0.50731(2) 0.247027(16) 0.02331(10) Uani 1.0 1 d . . . Pt2 Pt 0.59608(2) 0.36815(2) 0.242899(16) 0.02414(10) Uani 1.0 1 d . . . Pt3 Pt 0.44760(2) 0.56637(2) 0.266133(16) 0.02321(10) Uani 1.0 1 d . . . Cl1 Cl 0.6883(7) 0.0895(8) 0.7403(5) 0.300(8) Uani 1.0 1 d . . . Cl2 Cl 0.7746(10) 0.0863(8) 0.6044(6) 0.323(9) Uani 1.0 1 d . . . Cl3 Cl 0.4923(11) -0.0273(11) 0.1166(8) 0.167(5) Uiso 0.5000 1 d . . . Cl4 Cl 0.4779(13) 0.1550(13) 0.0847(9) 0.192(6) Uiso 0.5000 1 d . . . S1 S 0.58825(14) 0.42970(15) 0.34203(10) 0.0237(5) Uani 1.0 1 d . . . S2 S 0.54419(15) 0.53670(15) 0.16264(11) 0.0254(5) Uani 1.0 1 d . . . N1 N 0.8062(5) 0.5235(6) 0.3293(4) 0.0322(18) Uani 1.0 1 d . . . N2 N 0.8316(5) 0.3754(5) 0.3699(4) 0.0285(17) Uani 1.0 1 d . . . N3 N 0.7261(6) 0.6544(6) 0.1564(4) 0.0329(18) Uani 1.0 1 d . . . N4 N 0.7558(6) 0.5594(6) 0.0954(4) 0.0369(19) Uani 1.0 1 d . . . N5 N 0.7111(6) 0.1422(6) 0.3220(4) 0.038(2) Uani 1.0 1 d . . . N6 N 0.5938(6) 0.2014(6) 0.3858(5) 0.0372(19) Uani 1.0 1 d . . . N7 N 0.6938(6) 0.2580(6) 0.1408(4) 0.0356(19) Uani 1.0 1 d . . . N8 N 0.5512(6) 0.3543(6) 0.0907(4) 0.0354(19) Uani 1.0 1 d . . . N9 N 0.2978(5) 0.5645(6) 0.3703(4) 0.0295(17) Uani 1.0 1 d . . . N10 N 0.3822(5) 0.5985(6) 0.4205(4) 0.0278(16) Uani 1.0 1 d . . . N11 N 0.2423(6) 0.7035(6) 0.1963(4) 0.0345(18) Uani 1.0 1 d . . . N12 N 0.3314(6) 0.7666(6) 0.1406(4) 0.0370(19) Uani 1.0 1 d . . . C1 C 0.7702(6) 0.4701(6) 0.3208(5) 0.028(2) Uani 1.0 1 d . . . C2 C 0.8854(7) 0.4654(8) 0.3833(5) 0.036(3) Uani 1.0 1 d . . . C3 C 0.8998(7) 0.3729(8) 0.4089(5) 0.039(3) Uani 1.0 1 d . . . C4 C 0.8294(7) 0.2872(7) 0.3774(6) 0.042(3) Uani 1.0 1 d . . . C5 C 0.7737(7) 0.6324(6) 0.2892(5) 0.035(3) Uani 1.0 1 d . . . C6 C 0.6988(8) 0.6905(7) 0.2210(5) 0.041(3) Uani 1.0 1 d . . . C7 C 0.7188(7) 0.5780(7) 0.1600(5) 0.029(2) Uani 1.0 1 d . . . C8 C 0.7712(8) 0.6840(8) 0.0902(6) 0.048(3) Uani 1.0 1 d . . . C9 C 0.7889(9) 0.6242(8) 0.0527(6) 0.051(3) Uani 1.0 1 d . . . C10 C 0.7643(8) 0.4801(8) 0.0752(6) 0.046(3) Uani 1.0 1 d . . . C11 C 0.6383(7) 0.2287(7) 0.3202(5) 0.033(2) Uani 1.0 1 d . . . C12 C 0.7119(9) 0.0641(8) 0.3877(6) 0.054(3) Uani 1.0 1 d . . . C13 C 0.6366(9) 0.1021(8) 0.4265(6) 0.058(4) Uani 1.0 1 d . . . C14 C 0.5085(8) 0.2676(8) 0.4109(6) 0.046(3) Uani 1.0 1 d . . . C15 C 0.7849(8) 0.1214(8) 0.2684(6) 0.055(4) Uani 1.0 1 d . . . C16 C 0.7783(7) 0.2082(7) 0.1946(6) 0.045(3) Uani 1.0 1 d . . . C17 C 0.6107(7) 0.3263(7) 0.1522(5) 0.034(3) Uani 1.0 1 d . . . C18 C 0.6859(9) 0.2411(8) 0.0735(5) 0.047(3) Uani 1.0 1 d . . . C19 C 0.5969(8) 0.3020(8) 0.0423(6) 0.044(3) Uani 1.0 1 d . . . C20 C 0.4517(7) 0.4261(7) 0.0795(6) 0.038(3) Uani 1.0 1 d . . . C21 C 0.3751(7) 0.5769(6) 0.3588(5) 0.0267(19) Uani 1.0 1 d . . . C22 C 0.2579(7) 0.5807(8) 0.4378(5) 0.044(3) Uani 1.0 1 d . . . C23 C 0.3113(7) 0.6004(8) 0.4687(5) 0.039(3) Uani 1.0 1 d . . . C24 C 0.4524(8) 0.6239(8) 0.4300(5) 0.042(3) Uani 1.0 1 d . . . C25 C 0.2594(7) 0.5510(7) 0.3106(5) 0.032(2) Uani 1.0 1 d . . . C26 C 0.1983(7) 0.6437(7) 0.2446(5) 0.036(3) Uani 1.0 1 d . . . C27 C 0.3324(7) 0.6856(6) 0.1960(5) 0.029(2) Uani 1.0 1 d . . . C28 C 0.1855(7) 0.7988(7) 0.1391(6) 0.042(3) Uani 1.0 1 d . . . C29 C 0.2404(9) 0.8372(7) 0.1050(6) 0.050(3) Uani 1.0 1 d . . . C30 C 0.4091(8) 0.7877(8) 0.1220(6) 0.046(3) Uani 1.0 1 d . . . C31 C 0.1130(7) 0.1617(7) -0.0200(5) 0.031(2) Uani 1.0 1 d . . . C32 C 0.0926(8) 0.2009(7) -0.1032(6) 0.039(3) Uani 1.0 1 d . . . C33 C 0.1547(8) 0.1683(7) -0.1544(6) 0.043(3) Uani 1.0 1 d . . . C34 C 0.2433(8) 0.0909(8) -0.1229(6) 0.048(3) Uani 1.0 1 d . . . C35 C 0.2688(9) 0.0478(8) -0.0423(6) 0.059(4) Uani 1.0 1 d . . . C36 C 0.2034(8) 0.0808(7) 0.0088(6) 0.048(3) Uani 1.0 1 d . . . C37 C -0.0529(8) 0.3057(7) -0.0118(5) 0.040(3) Uani 1.0 1 d . . . C38 C -0.1420(7) 0.3195(7) -0.0263(6) 0.042(3) Uani 1.0 1 d . . . C39 C -0.2123(10) 0.4096(10) -0.0773(7) 0.071(5) Uani 1.0 1 d . . . C40 C -0.1968(11) 0.4887(10) -0.1158(6) 0.077(6) Uani 1.0 1 d . . . C41 C -0.1131(10) 0.4804(9) -0.1021(7) 0.070(5) Uani 1.0 1 d . . . C42 C -0.0410(8) 0.3893(8) -0.0483(6) 0.051(3) Uani 1.0 1 d . . . C43 C 0.0106(7) 0.1136(7) 0.0925(5) 0.031(2) Uani 1.0 1 d . . . C44 C -0.0318(7) 0.0827(7) 0.0574(5) 0.037(3) Uani 1.0 1 d . . . C45 C -0.0587(7) 0.0117(7) 0.0978(6) 0.038(3) Uani 1.0 1 d . . . C46 C -0.0378(8) -0.0373(8) 0.1803(6) 0.045(3) Uani 1.0 1 d . . . C47 C 0.0094(8) -0.0153(8) 0.2189(6) 0.047(3) Uani 1.0 1 d . . . C48 C 0.0321(7) 0.0593(7) 0.1775(5) 0.038(3) Uani 1.0 1 d . . . C49 C 0.0800(9) 0.2245(8) 0.1044(5) 0.047(3) Uani 1.0 1 d . . . C50 C 0.1737(10) 0.2075(9) 0.1108(7) 0.065(4) Uani 1.0 1 d . . . C51 C 0.2029(13) 0.2271(12) 0.1666(8) 0.087(6) Uani 1.0 1 d . . . C52 C 0.1474(16) 0.2585(12) 0.2197(8) 0.092(6) Uani 1.0 1 d . . . C53 C 0.0566(15) 0.2786(11) 0.2162(8) 0.086(5) Uani 1.0 1 d . . . C54 C 0.0230(11) 0.2595(10) 0.1586(7) 0.070(4) Uani 1.0 1 d . . . C55 C 0.1590(7) 0.2145(7) 0.4896(5) 0.033(3) Uani 1.0 1 d . . . C56 C 0.1123(7) 0.2146(7) 0.5585(5) 0.041(3) Uani 1.0 1 d . . . C57 C 0.0578(8) 0.1707(8) 0.5865(6) 0.050(3) Uani 1.0 1 d . . . C58 C 0.0448(8) 0.1230(8) 0.5474(7) 0.061(4) Uani 1.0 1 d . . . C59 C 0.0868(8) 0.1210(7) 0.4768(6) 0.047(3) Uani 1.0 1 d . . . C60 C 0.1429(7) 0.1662(7) 0.4503(5) 0.037(3) Uani 1.0 1 d . . . C61 C 0.1465(6) 0.3888(6) 0.4124(5) 0.0258(19) Uani 1.0 1 d . . . C62 C 0.1141(7) 0.4506(6) 0.4529(5) 0.032(2) Uani 1.0 1 d . . . C63 C 0.0527(6) 0.5515(6) 0.4162(5) 0.0262(19) Uani 1.0 1 d . . . C64 C 0.0219(6) 0.5917(6) 0.3364(5) 0.033(2) Uani 1.0 1 d . . . C65 C 0.0469(7) 0.5342(7) 0.2946(5) 0.038(3) Uani 1.0 1 d . . . C66 C 0.1075(6) 0.4336(6) 0.3331(5) 0.032(2) Uani 1.0 1 d . . . C67 C 0.2879(7) 0.2498(7) 0.5317(5) 0.039(3) Uani 1.0 1 d . . . C68 C 0.3200(8) 0.1654(8) 0.6021(6) 0.050(3) Uani 1.0 1 d . . . C69 C 0.3864(10) 0.1438(9) 0.6569(7) 0.067(4) Uani 1.0 1 d . . . C70 C 0.4222(9) 0.2032(12) 0.6481(8) 0.072(5) Uani 1.0 1 d . . . C71 C 0.3896(9) 0.2900(13) 0.5798(9) 0.074(4) Uani 1.0 1 d . . . C72 C 0.3250(7) 0.3115(9) 0.5232(6) 0.044(3) Uani 1.0 1 d . . . C73 C 0.2992(7) 0.2260(6) 0.3978(5) 0.031(2) Uani 1.0 1 d . . . C74 C 0.3580(8) 0.1232(8) 0.4243(6) 0.052(3) Uani 1.0 1 d . . . C75 C 0.4289(8) 0.0798(8) 0.3832(7) 0.055(4) Uani 1.0 1 d . . . C76 C 0.4445(9) 0.1380(9) 0.3106(6) 0.054(3) Uani 1.0 1 d . . . C77 C 0.3901(8) 0.2378(9) 0.2835(6) 0.055(3) Uani 1.0 1 d . . . C78 C 0.3191(7) 0.2795(7) 0.3262(5) 0.040(3) Uani 1.0 1 d . . . C79 C 0.729(3) 0.0213(15) 0.6814(11) 0.230(18) Uani 1.0 1 d . . . C80 C 0.455(5) 0.090(2) 0.0423(19) 0.24(3) Uiso 0.5000 1 d . . . B1 B 0.0392(9) 0.1996(8) 0.0428(6) 0.035(3) Uani 1.0 1 d . . . B2 B 0.2208(8) 0.2690(8) 0.4565(6) 0.031(3) Uani 1.0 1 d . . . H2 H 0.9221 0.4866 0.3991 0.0435 Uiso 1.0 1 calc R . . H3 H 0.9486 0.3159 0.4472 0.0465 Uiso 1.0 1 calc R . . H4A H 0.7903 0.3028 0.3317 0.0498 Uiso 1.0 1 calc R . . H4B H 0.8033 0.2640 0.4274 0.0498 Uiso 1.0 1 calc R . . H4C H 0.8931 0.2357 0.3783 0.0498 Uiso 1.0 1 calc R . . H5A H 0.7508 0.6609 0.3303 0.0423 Uiso 1.0 1 calc R . . H5B H 0.8286 0.6411 0.2692 0.0423 Uiso 1.0 1 calc R . . H6A H 0.6415 0.6873 0.2410 0.0487 Uiso 1.0 1 calc R . . H6B H 0.6838 0.7604 0.1994 0.0487 Uiso 1.0 1 calc R . . H8 H 0.7863 0.7357 0.0750 0.0573 Uiso 1.0 1 calc R . . H9 H 0.8190 0.6259 0.0050 0.0609 Uiso 1.0 1 calc R . . H10A H 0.7246 0.5085 0.0256 0.0547 Uiso 1.0 1 calc R . . H10B H 0.7443 0.4384 0.1189 0.0547 Uiso 1.0 1 calc R . . H10C H 0.8296 0.4403 0.0677 0.0547 Uiso 1.0 1 calc R . . H12 H 0.7570 -0.0035 0.4029 0.0644 Uiso 1.0 1 calc R . . H13 H 0.6174 0.0663 0.4730 0.0692 Uiso 1.0 1 calc R . . H14A H 0.5239 0.2683 0.4610 0.0557 Uiso 1.0 1 calc R . . H14B H 0.4627 0.2442 0.4194 0.0557 Uiso 1.0 1 calc R . . H14C H 0.4821 0.3344 0.3691 0.0557 Uiso 1.0 1 calc R . . H15A H 0.7856 0.0727 0.2506 0.0655 Uiso 1.0 1 calc R . . H15B H 0.8456 0.0898 0.2999 0.0655 Uiso 1.0 1 calc R . . H16A H 0.7804 0.2562 0.2116 0.0542 Uiso 1.0 1 calc R . . H16B H 0.8334 0.1847 0.1649 0.0542 Uiso 1.0 1 calc R . . H18 H 0.7339 0.1957 0.0539 0.0559 Uiso 1.0 1 calc R . . H19 H 0.5697 0.3085 -0.0044 0.0534 Uiso 1.0 1 calc R . . H20A H 0.4399 0.4643 0.1121 0.0459 Uiso 1.0 1 calc R . . H20B H 0.4150 0.3914 0.0960 0.0459 Uiso 1.0 1 calc R . . H20C H 0.4336 0.4706 0.0228 0.0459 Uiso 1.0 1 calc R . . H22 H 0.2030 0.5780 0.4578 0.0523 Uiso 1.0 1 calc R . . H23 H 0.3023 0.6137 0.5159 0.0463 Uiso 1.0 1 calc R . . H24A H 0.4258 0.6957 0.4065 0.0507 Uiso 1.0 1 calc R . . H24B H 0.5069 0.5943 0.4027 0.0507 Uiso 1.0 1 calc R . . H24C H 0.4716 0.5986 0.4872 0.0507 Uiso 1.0 1 calc R . . H25A H 0.2233 0.5163 0.3374 0.0389 Uiso 1.0 1 calc R . . H25B H 0.3117 0.5084 0.2880 0.0389 Uiso 1.0 1 calc R . . H26A H 0.1445 0.6845 0.2674 0.0430 Uiso 1.0 1 calc R . . H26B H 0.1734 0.6280 0.2084 0.0430 Uiso 1.0 1 calc R . . H28 H 0.1197 0.8297 0.1271 0.0503 Uiso 1.0 1 calc R . . H29 H 0.2216 0.9009 0.0641 0.0601 Uiso 1.0 1 calc R . . H30A H 0.4681 0.7266 0.1460 0.0547 Uiso 1.0 1 calc R . . H30B H 0.4014 0.8354 0.1438 0.0547 Uiso 1.0 1 calc R . . H30C H 0.4102 0.8153 0.0637 0.0547 Uiso 1.0 1 calc R . . H32 H 0.0316 0.2538 -0.1255 0.0468 Uiso 1.0 1 calc R . . H33 H 0.1372 0.1982 -0.2106 0.0521 Uiso 1.0 1 calc R . . H34 H 0.2872 0.0672 -0.1578 0.0581 Uiso 1.0 1 calc R . . H35 H 0.3305 -0.0042 -0.0213 0.0704 Uiso 1.0 1 calc R . . H36 H 0.2203 0.0476 0.0650 0.0573 Uiso 1.0 1 calc R . . H38 H -0.1544 0.2658 -0.0007 0.0498 Uiso 1.0 1 calc R . . H39 H -0.2719 0.4167 -0.0857 0.0856 Uiso 1.0 1 calc R . . H40 H -0.2448 0.5493 -0.1519 0.0927 Uiso 1.0 1 calc R . . H41 H -0.1025 0.5352 -0.1284 0.0844 Uiso 1.0 1 calc R . . H42 H 0.0163 0.3852 -0.0370 0.0607 Uiso 1.0 1 calc R . . H44 H -0.0437 0.1125 0.0006 0.0446 Uiso 1.0 1 calc R . . H45 H -0.0910 -0.0032 0.0695 0.0456 Uiso 1.0 1 calc R . . H46 H -0.0562 -0.0857 0.2094 0.0541 Uiso 1.0 1 calc R . . H47 H 0.0272 -0.0512 0.2749 0.0566 Uiso 1.0 1 calc R . . H48 H 0.0630 0.0748 0.2066 0.0454 Uiso 1.0 1 calc R . . H50 H 0.2165 0.1823 0.0759 0.0786 Uiso 1.0 1 calc R . . H51 H 0.2646 0.2179 0.1673 0.1042 Uiso 1.0 1 calc R . . H52 H 0.1712 0.2667 0.2597 0.1101 Uiso 1.0 1 calc R . . H53 H 0.0157 0.3051 0.2516 0.1029 Uiso 1.0 1 calc R . . H54 H -0.0396 0.2713 0.1577 0.0842 Uiso 1.0 1 calc R . . H56 H 0.1189 0.2474 0.5877 0.0492 Uiso 1.0 1 calc R . . H57 H 0.0285 0.1734 0.6341 0.0601 Uiso 1.0 1 calc R . . H58 H 0.0076 0.0915 0.5678 0.0726 Uiso 1.0 1 calc R . . H59 H 0.0776 0.0898 0.4475 0.0566 Uiso 1.0 1 calc R . . H60 H 0.1719 0.1640 0.4026 0.0441 Uiso 1.0 1 calc R . . H62 H 0.1344 0.4234 0.5083 0.0381 Uiso 1.0 1 calc R . . H63 H 0.0324 0.5919 0.4460 0.0315 Uiso 1.0 1 calc R . . H64 H -0.0175 0.6609 0.3104 0.0391 Uiso 1.0 1 calc R . . H65 H 0.0236 0.5617 0.2400 0.0451 Uiso 1.0 1 calc R . . H66 H 0.1231 0.3931 0.3038 0.0383 Uiso 1.0 1 calc R . . H68 H 0.2954 0.1217 0.6126 0.0596 Uiso 1.0 1 calc R . . H69 H 0.4080 0.0840 0.7031 0.0799 Uiso 1.0 1 calc R . . H70 H 0.4679 0.1866 0.6870 0.0861 Uiso 1.0 1 calc R . . H71 H 0.4121 0.3348 0.5720 0.0882 Uiso 1.0 1 calc R . . H72 H 0.3050 0.3707 0.4765 0.0531 Uiso 1.0 1 calc R . . H74 H 0.3476 0.0819 0.4733 0.0627 Uiso 1.0 1 calc R . . H75 H 0.4673 0.0102 0.4042 0.0664 Uiso 1.0 1 calc R . . H76 H 0.4922 0.1088 0.2804 0.0646 Uiso 1.0 1 calc R . . H77 H 0.4013 0.2788 0.2349 0.0661 Uiso 1.0 1 calc R . . H78 H 0.2818 0.3493 0.3050 0.0477 Uiso 1.0 1 calc R . . H79A H 0.6783 0.0190 0.6599 0.2759 Uiso 1.0 1 calc R . . H79B H 0.7789 -0.0469 0.7120 0.2759 Uiso 1.0 1 calc R . . H80A H 0.3876 0.1225 0.0257 0.2822 Uiso 0.5000 1 calc R . . H80B H 0.4900 0.0863 -0.0053 0.2822 Uiso 0.5000 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.02354(19) 0.02640(17) 0.02186(17) -0.01355(14) 0.00371(12) -0.00966(13) Pt2 0.02458(19) 0.02498(17) 0.02193(17) -0.01136(14) 0.00218(12) -0.00909(13) Pt3 0.02342(19) 0.02651(17) 0.02132(17) -0.01340(14) 0.00338(12) -0.00944(13) Cl1 0.187(9) 0.324(12) 0.156(6) 0.073(8) -0.039(6) -0.119(7) Cl2 0.43(2) 0.220(10) 0.190(8) -0.080(11) 0.114(10) -0.079(7) S1 0.0245(11) 0.0283(10) 0.0197(10) -0.0145(9) 0.0027(7) -0.0085(8) S2 0.0276(12) 0.0275(10) 0.0213(10) -0.0150(9) 0.0021(8) -0.0076(8) N1 0.026(5) 0.040(5) 0.027(4) -0.014(4) 0.004(3) -0.011(3) N2 0.025(4) 0.033(4) 0.027(4) -0.014(4) 0.002(3) -0.011(3) N3 0.041(5) 0.033(4) 0.035(4) -0.027(4) 0.008(4) -0.012(4) N4 0.038(5) 0.049(5) 0.034(4) -0.029(4) 0.018(4) -0.020(4) N5 0.038(5) 0.032(4) 0.029(4) -0.010(4) -0.004(3) -0.007(4) N6 0.033(5) 0.035(4) 0.043(5) -0.021(4) 0.011(4) -0.009(4) N7 0.032(5) 0.042(5) 0.029(4) -0.011(4) 0.007(3) -0.022(4) N8 0.044(5) 0.035(4) 0.033(4) -0.017(4) -0.003(4) -0.019(4) N9 0.030(5) 0.049(5) 0.029(4) -0.029(4) 0.017(3) -0.024(4) N10 0.021(4) 0.040(4) 0.030(4) -0.015(4) 0.010(3) -0.023(4) N11 0.029(5) 0.031(4) 0.037(4) -0.008(4) -0.002(3) -0.014(4) N12 0.047(6) 0.032(4) 0.036(4) -0.025(4) -0.000(4) -0.009(4) C1 0.029(5) 0.031(5) 0.024(5) -0.015(4) 0.009(4) -0.011(4) C2 0.026(6) 0.053(6) 0.042(6) -0.022(5) 0.005(4) -0.027(5) C3 0.033(6) 0.046(6) 0.028(5) -0.014(5) -0.009(4) -0.009(4) C4 0.037(6) 0.027(5) 0.049(6) -0.014(5) -0.003(5) -0.005(4) C5 0.036(6) 0.028(5) 0.042(5) -0.016(5) 0.006(4) -0.014(4) C6 0.065(8) 0.037(5) 0.042(6) -0.033(6) 0.016(5) -0.028(5) C7 0.030(5) 0.031(5) 0.027(5) -0.012(4) 0.002(4) -0.015(4) C8 0.062(8) 0.056(7) 0.039(6) -0.046(6) 0.013(5) -0.012(5) C9 0.074(9) 0.055(7) 0.042(6) -0.050(7) 0.018(5) -0.016(5) C10 0.042(7) 0.051(6) 0.049(6) -0.016(6) 0.019(5) -0.037(5) C11 0.040(6) 0.032(5) 0.024(5) -0.018(5) -0.004(4) -0.005(4) C12 0.060(8) 0.036(6) 0.054(7) -0.023(6) 0.009(6) -0.009(5) C13 0.075(9) 0.035(6) 0.046(6) -0.032(6) 0.008(6) 0.007(5) C14 0.046(7) 0.054(7) 0.057(6) -0.037(6) 0.018(5) -0.024(5) C15 0.057(8) 0.040(6) 0.039(6) -0.006(6) 0.005(5) -0.011(5) C16 0.028(6) 0.041(6) 0.050(6) 0.000(5) -0.001(4) -0.023(5) C17 0.040(6) 0.033(5) 0.024(5) -0.020(5) -0.007(4) -0.002(4) C18 0.071(9) 0.042(6) 0.033(5) -0.023(6) 0.015(5) -0.030(5) C19 0.054(8) 0.051(6) 0.041(6) -0.027(6) 0.006(5) -0.027(5) C20 0.031(6) 0.037(5) 0.041(5) -0.009(5) 0.001(4) -0.018(4) C21 0.035(6) 0.026(4) 0.025(5) -0.017(4) -0.001(4) -0.012(4) C22 0.030(6) 0.071(7) 0.034(5) -0.027(6) 0.016(4) -0.025(5) C23 0.040(6) 0.059(7) 0.026(5) -0.024(5) 0.010(4) -0.027(5) C24 0.046(7) 0.060(7) 0.035(5) -0.033(6) 0.008(4) -0.023(5) C25 0.038(6) 0.060(6) 0.029(5) -0.040(5) 0.015(4) -0.026(4) C26 0.040(6) 0.049(6) 0.039(5) -0.028(5) 0.016(4) -0.031(5) C27 0.035(6) 0.030(5) 0.023(5) -0.013(4) 0.006(4) -0.016(4) C28 0.028(6) 0.032(5) 0.050(6) -0.001(5) -0.010(5) -0.014(5) C29 0.061(8) 0.026(5) 0.045(6) -0.008(5) -0.018(5) -0.008(5) C30 0.052(7) 0.042(6) 0.050(6) -0.030(6) 0.015(5) -0.018(5) C31 0.037(6) 0.029(5) 0.034(5) -0.023(5) 0.000(4) -0.008(4) C32 0.039(6) 0.032(5) 0.048(6) -0.017(5) 0.008(5) -0.018(5) C33 0.047(7) 0.036(5) 0.048(6) -0.023(5) 0.008(5) -0.013(5) C34 0.042(7) 0.047(6) 0.058(7) -0.028(6) 0.030(5) -0.020(5) C35 0.049(8) 0.036(6) 0.056(7) -0.009(5) 0.029(5) -0.006(5) C36 0.054(7) 0.040(6) 0.039(6) -0.026(6) -0.001(5) 0.001(5) C37 0.057(7) 0.036(5) 0.028(5) -0.021(5) 0.009(4) -0.016(4) C38 0.036(6) 0.037(6) 0.039(6) -0.006(5) -0.011(4) -0.016(5) C39 0.068(9) 0.069(9) 0.051(8) -0.002(8) -0.016(6) -0.035(7) C40 0.077(11) 0.065(9) 0.028(6) 0.018(8) 0.002(6) -0.027(6) C41 0.071(10) 0.039(7) 0.048(7) 0.001(7) 0.031(6) -0.009(5) C42 0.048(7) 0.045(6) 0.052(6) -0.024(6) 0.018(5) -0.014(5) C43 0.033(6) 0.031(5) 0.031(5) -0.014(5) 0.002(4) -0.015(4) C44 0.040(6) 0.043(6) 0.030(5) -0.019(5) 0.001(4) -0.016(4) C45 0.036(6) 0.031(5) 0.051(6) -0.018(5) 0.009(4) -0.019(5) C46 0.044(7) 0.041(6) 0.056(7) -0.025(5) 0.019(5) -0.022(5) C47 0.048(7) 0.038(6) 0.032(6) -0.011(5) 0.003(5) -0.004(5) C48 0.036(6) 0.040(5) 0.029(5) -0.019(5) 0.007(4) -0.005(4) C49 0.081(9) 0.043(6) 0.024(5) -0.039(6) 0.001(5) -0.006(4) C50 0.087(11) 0.068(8) 0.061(7) -0.059(8) -0.008(7) -0.013(6) C51 0.149(16) 0.103(12) 0.049(8) -0.098(12) -0.013(8) -0.014(8) C52 0.19(2) 0.091(11) 0.046(8) -0.103(13) -0.013(10) -0.019(7) C53 0.144(17) 0.076(10) 0.051(8) -0.058(11) -0.003(9) -0.029(7) C54 0.095(11) 0.078(9) 0.054(7) -0.043(9) 0.011(7) -0.040(7) C55 0.028(5) 0.039(5) 0.023(5) -0.015(5) -0.003(4) -0.003(4) C56 0.037(6) 0.038(6) 0.030(5) -0.009(5) -0.003(4) -0.006(4) C57 0.051(8) 0.040(6) 0.048(6) -0.028(6) 0.013(5) -0.001(5) C58 0.033(7) 0.042(6) 0.070(8) -0.020(6) 0.000(6) 0.015(6) C59 0.048(7) 0.036(6) 0.054(7) -0.021(5) -0.006(5) -0.010(5) C60 0.033(6) 0.043(6) 0.026(5) -0.014(5) -0.000(4) -0.011(4) C61 0.023(5) 0.031(5) 0.028(5) -0.017(4) 0.004(4) -0.012(4) C62 0.031(6) 0.025(5) 0.039(5) -0.010(4) 0.013(4) -0.018(4) C63 0.022(5) 0.020(4) 0.040(5) -0.009(4) 0.010(4) -0.018(4) C64 0.021(5) 0.021(4) 0.051(6) -0.010(4) 0.003(4) -0.009(4) C65 0.045(7) 0.039(5) 0.032(5) -0.022(5) 0.005(4) -0.017(4) C66 0.025(5) 0.022(4) 0.051(6) -0.007(4) 0.004(4) -0.023(4) C67 0.027(6) 0.044(6) 0.040(6) -0.003(5) 0.005(4) -0.029(5) C68 0.041(7) 0.042(6) 0.055(7) -0.006(5) -0.013(5) -0.022(5) C69 0.070(10) 0.050(7) 0.058(8) -0.005(7) -0.031(6) -0.022(6) C70 0.037(8) 0.102(11) 0.077(9) -0.013(8) -0.008(6) -0.061(9) C71 0.047(8) 0.127(13) 0.097(10) -0.056(9) 0.030(7) -0.079(10) C72 0.030(6) 0.063(7) 0.055(6) -0.025(6) 0.015(5) -0.036(5) C73 0.033(6) 0.024(4) 0.037(5) -0.012(4) -0.003(4) -0.013(4) C74 0.053(8) 0.039(6) 0.053(7) -0.021(6) 0.013(5) -0.011(5) C75 0.035(7) 0.029(5) 0.074(8) 0.007(5) 0.019(5) -0.027(5) C76 0.058(8) 0.058(7) 0.045(6) -0.019(6) 0.016(5) -0.033(6) C77 0.052(8) 0.061(8) 0.041(6) -0.026(6) 0.012(5) -0.012(5) C78 0.036(6) 0.028(5) 0.035(5) -0.002(5) 0.002(4) -0.010(4) C79 0.50(6) 0.21(3) 0.100(15) -0.27(4) 0.05(3) -0.052(17) B1 0.054(8) 0.027(5) 0.025(5) -0.023(6) 0.002(5) -0.006(4) B2 0.023(6) 0.030(5) 0.042(6) -0.009(5) 0.008(4) -0.021(5) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _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 Pt2 3.0822(6) yes . . Pt1 Pt3 3.2209(5) yes . . Pt1 S1 2.368(3) yes . . Pt1 S2 2.377(3) yes . . Pt1 C1 2.005(11) yes . . Pt1 C7 1.989(10) yes . . Pt2 Pt3 3.2033(5) yes . . Pt2 S1 2.378(3) yes . . Pt2 S2 2.365(2) yes . . Pt2 C11 2.004(9) yes . . Pt2 C17 1.989(11) yes . . Pt3 S1 2.3650(17) yes . . Pt3 S2 2.373(2) yes . . Pt3 C21 1.971(9) yes . . Pt3 C27 2.020(7) yes . . Cl1 C79 1.73(3) yes . . Cl2 C79 1.75(3) yes . . Cl3 C80 1.74(3) yes . . Cl4 C80 1.75(7) yes . . N1 C1 1.352(17) yes . . N1 C2 1.383(11) yes . . N1 C5 1.506(12) yes . . N2 C1 1.371(9) yes . . N2 C3 1.368(16) yes . . N2 C4 1.456(16) yes . . N3 C6 1.463(14) yes . . N3 C7 1.327(16) yes . . N3 C8 1.393(14) yes . . N4 C7 1.341(12) yes . . N4 C9 1.381(18) yes . . N4 C10 1.462(19) yes . . N5 C11 1.354(11) yes . . N5 C12 1.383(13) yes . . N5 C15 1.463(14) yes . . N6 C11 1.370(12) yes . . N6 C13 1.357(12) yes . . N6 C14 1.470(13) yes . . N7 C16 1.455(13) yes . . N7 C17 1.352(11) yes . . N7 C18 1.397(16) yes . . N8 C17 1.347(14) yes . . N8 C19 1.392(15) yes . . N8 C20 1.461(11) yes . . N9 C21 1.366(15) yes . . N9 C22 1.389(12) yes . . N9 C25 1.456(16) yes . . N10 C21 1.344(14) yes . . N10 C23 1.375(13) yes . . N10 C24 1.457(19) yes . . N11 C26 1.477(15) yes . . N11 C27 1.359(14) yes . . N11 C28 1.407(10) yes . . N12 C27 1.334(12) yes . . N12 C29 1.397(13) yes . . N12 C30 1.458(18) yes . . C2 C3 1.341(18) yes . . C5 C6 1.494(14) yes . . C8 C9 1.33(2) yes . . C12 C13 1.355(17) yes . . C15 C16 1.514(14) yes . . C18 C19 1.335(15) yes . . C22 C23 1.32(2) yes . . C25 C26 1.470(10) yes . . C28 C29 1.323(19) yes . . C31 C32 1.398(13) yes . . C31 C36 1.408(12) yes . . C31 B1 1.645(14) yes . . C32 C33 1.364(15) yes . . C33 C34 1.379(13) yes . . C34 C35 1.365(15) yes . . C35 C36 1.391(16) yes . . C37 C38 1.407(19) yes . . C37 C42 1.404(19) yes . . C37 B1 1.668(12) yes . . C38 C39 1.389(13) yes . . C39 C40 1.37(3) yes . . C40 C41 1.35(3) yes . . C41 C42 1.424(13) yes . . C43 C44 1.37(2) yes . . C43 C48 1.433(11) yes . . C43 B1 1.635(18) yes . . C44 C45 1.386(17) yes . . C45 C46 1.386(13) yes . . C46 C47 1.36(3) yes . . C47 C48 1.391(18) yes . . C49 C50 1.43(3) yes . . C49 C54 1.384(17) yes . . C49 B1 1.64(2) yes . . C50 C51 1.38(3) yes . . C51 C52 1.34(3) yes . . C52 C53 1.36(4) yes . . C53 C54 1.44(3) yes . . C55 C56 1.397(13) yes . . C55 C60 1.398(19) yes . . C55 B2 1.605(19) yes . . C56 C57 1.36(2) yes . . C57 C58 1.36(3) yes . . C58 C59 1.395(16) yes . . C59 C60 1.399(19) yes . . C61 C62 1.375(15) yes . . C61 C66 1.396(12) yes . . C61 B2 1.662(12) yes . . C62 C63 1.394(10) yes . . C63 C64 1.372(12) yes . . C64 C65 1.347(17) yes . . C65 C66 1.392(11) yes . . C67 C68 1.390(12) yes . . C67 C72 1.40(3) yes . . C67 B2 1.685(18) yes . . C68 C69 1.38(2) yes . . C69 C70 1.34(3) yes . . C70 C71 1.390(19) yes . . C71 C72 1.38(3) yes . . C73 C74 1.411(13) yes . . C73 C78 1.375(13) yes . . C73 B2 1.651(14) yes . . C74 C75 1.364(16) yes . . C75 C76 1.388(15) yes . . C76 C77 1.363(16) yes . . C77 C78 1.375(15) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C4 H4A 0.980 no . . C4 H4B 0.980 no . . C4 H4C 0.980 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C6 H6A 0.990 no . . C6 H6B 0.990 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15A 0.990 no . . C15 H15B 0.990 no . . C16 H16A 0.990 no . . C16 H16B 0.990 no . . C18 H18 0.950 no . . C19 H19 0.950 no . . C20 H20A 0.980 no . . C20 H20B 0.980 no . . C20 H20C 0.980 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C24 H24A 0.980 no . . C24 H24B 0.980 no . . C24 H24C 0.980 no . . C25 H25A 0.990 no . . C25 H25B 0.990 no . . C26 H26A 0.990 no . . C26 H26B 0.990 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C30 H30A 0.980 no . . C30 H30B 0.980 no . . C30 H30C 0.980 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C38 H38 0.950 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C44 H44 0.950 no . . C45 H45 0.950 no . . C46 H46 0.950 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C50 H50 0.950 no . . C51 H51 0.950 no . . C52 H52 0.950 no . . C53 H53 0.950 no . . C54 H54 0.950 no . . C56 H56 0.950 no . . C57 H57 0.950 no . . C58 H58 0.950 no . . C59 H59 0.950 no . . C60 H60 0.950 no . . C62 H62 0.950 no . . C63 H63 0.950 no . . C64 H64 0.950 no . . C65 H65 0.950 no . . C66 H66 0.950 no . . C68 H68 0.950 no . . C69 H69 0.950 no . . C70 H70 0.950 no . . C71 H71 0.950 no . . C72 H72 0.950 no . . C74 H74 0.950 no . . C75 H75 0.950 no . . C76 H76 0.950 no . . C77 H77 0.950 no . . C78 H78 0.950 no . . C79 H79A 0.990 no . . C79 H79B 0.990 no . . C80 H80A 0.990 no . . C80 H80B 0.990 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 Pt2 Pt1 Pt3 61.043(12) yes . . . Pt2 Pt1 S1 49.63(7) yes . . . Pt2 Pt1 S2 49.28(6) yes . . . Pt2 Pt1 C1 126.0(3) yes . . . Pt2 Pt1 C7 127.4(4) yes . . . Pt3 Pt1 S1 47.08(4) yes . . . Pt3 Pt1 S2 47.26(5) yes . . . Pt3 Pt1 C1 133.5(3) yes . . . Pt3 Pt1 C7 128.3(3) yes . . . S1 Pt1 S2 78.85(8) yes . . . S1 Pt1 C1 98.8(3) yes . . . S1 Pt1 C7 174.8(3) yes . . . S2 Pt1 C1 175.1(3) yes . . . S2 Pt1 C7 96.0(3) yes . . . C1 Pt1 C7 86.4(4) yes . . . Pt1 Pt2 Pt3 61.616(12) yes . . . Pt1 Pt2 S1 49.37(6) yes . . . Pt1 Pt2 S2 49.63(7) yes . . . Pt1 Pt2 C11 126.9(4) yes . . . Pt1 Pt2 C17 123.4(4) yes . . . Pt3 Pt2 S1 47.35(4) yes . . . Pt3 Pt2 S2 47.57(5) yes . . . Pt3 Pt2 C11 127.7(3) yes . . . Pt3 Pt2 C17 131.9(2) yes . . . S1 Pt2 S2 78.92(8) yes . . . S1 Pt2 C11 95.6(3) yes . . . S1 Pt2 C17 172.8(4) yes . . . S2 Pt2 C11 174.5(3) yes . . . S2 Pt2 C17 96.0(3) yes . . . C11 Pt2 C17 89.5(4) yes . . . Pt1 Pt3 Pt2 57.341(12) yes . . . Pt1 Pt3 S1 47.17(6) yes . . . Pt1 Pt3 S2 47.36(7) yes . . . Pt1 Pt3 C21 130.2(3) yes . . . Pt1 Pt3 C27 129.3(3) yes . . . Pt2 Pt3 S1 47.68(7) yes . . . Pt2 Pt3 S2 47.35(5) yes . . . Pt2 Pt3 C21 127.1(3) yes . . . Pt2 Pt3 C27 131.1(3) yes . . . S1 Pt3 S2 79.00(6) yes . . . S1 Pt3 C21 95.9(2) yes . . . S1 Pt3 C27 176.4(3) yes . . . S2 Pt3 C21 174.3(2) yes . . . S2 Pt3 C27 97.9(3) yes . . . C21 Pt3 C27 87.3(3) yes . . . Pt1 S1 Pt2 81.00(6) yes . . . Pt1 S1 Pt3 85.76(6) yes . . . Pt2 S1 Pt3 84.98(7) yes . . . Pt1 S2 Pt2 81.09(6) yes . . . Pt1 S2 Pt3 85.38(8) yes . . . Pt2 S2 Pt3 85.08(7) yes . . . C1 N1 C2 112.2(8) yes . . . C1 N1 C5 130.1(8) yes . . . C2 N1 C5 117.7(11) yes . . . C1 N2 C3 111.0(10) yes . . . C1 N2 C4 125.6(10) yes . . . C3 N2 C4 123.3(7) yes . . . C6 N3 C7 121.3(9) yes . . . C6 N3 C8 127.5(12) yes . . . C7 N3 C8 110.9(10) yes . . . C7 N4 C9 109.2(11) yes . . . C7 N4 C10 125.6(10) yes . . . C9 N4 C10 125.1(9) yes . . . C11 N5 C12 110.6(8) yes . . . C11 N5 C15 130.9(8) yes . . . C12 N5 C15 118.6(8) yes . . . C11 N6 C13 112.0(8) yes . . . C11 N6 C14 126.4(8) yes . . . C13 N6 C14 121.7(9) yes . . . C16 N7 C17 122.9(9) yes . . . C16 N7 C18 125.8(8) yes . . . C17 N7 C18 111.2(9) yes . . . C17 N8 C19 110.5(8) yes . . . C17 N8 C20 124.1(9) yes . . . C19 N8 C20 125.4(10) yes . . . C21 N9 C22 110.5(10) yes . . . C21 N9 C25 121.3(8) yes . . . C22 N9 C25 127.5(10) yes . . . C21 N10 C23 111.1(10) yes . . . C21 N10 C24 123.3(8) yes . . . C23 N10 C24 125.5(10) yes . . . C26 N11 C27 132.1(6) yes . . . C26 N11 C28 118.9(9) yes . . . C27 N11 C28 109.0(9) yes . . . C27 N12 C29 110.5(10) yes . . . C27 N12 C30 127.5(8) yes . . . C29 N12 C30 121.8(9) yes . . . Pt1 C1 N1 131.8(5) yes . . . Pt1 C1 N2 124.6(9) yes . . . N1 C1 N2 103.2(8) yes . . . N1 C2 C3 105.8(12) yes . . . N2 C3 C2 107.8(8) yes . . . N1 C5 C6 116.6(11) yes . . . N3 C6 C5 112.5(8) yes . . . Pt1 C7 N3 124.9(7) yes . . . Pt1 C7 N4 128.8(10) yes . . . N3 C7 N4 106.3(9) yes . . . N3 C8 C9 105.4(13) yes . . . N4 C9 C8 108.2(10) yes . . . Pt2 C11 N5 131.5(7) yes . . . Pt2 C11 N6 124.5(6) yes . . . N5 C11 N6 103.9(7) yes . . . N5 C12 C13 107.2(9) yes . . . N6 C13 C12 106.3(10) yes . . . N5 C15 C16 117.0(8) yes . . . N7 C16 C15 113.4(11) yes . . . Pt2 C17 N7 122.1(8) yes . . . Pt2 C17 N8 133.1(7) yes . . . N7 C17 N8 104.8(9) yes . . . N7 C18 C19 105.8(10) yes . . . N8 C19 C18 107.7(11) yes . . . Pt3 C21 N9 122.6(8) yes . . . Pt3 C21 N10 133.4(9) yes . . . N9 C21 N10 104.0(8) yes . . . N9 C22 C23 106.5(10) yes . . . N10 C23 C22 107.9(10) yes . . . N9 C25 C26 113.8(11) yes . . . N11 C26 C25 115.9(10) yes . . . Pt3 C27 N11 129.3(7) yes . . . Pt3 C27 N12 124.5(8) yes . . . N11 C27 N12 106.1(7) yes . . . N11 C28 C29 107.4(9) yes . . . N12 C29 C28 107.1(8) yes . . . C32 C31 C36 114.5(9) yes . . . C32 C31 B1 125.1(7) yes . . . C36 C31 B1 120.4(8) yes . . . C31 C32 C33 124.3(8) yes . . . C32 C33 C34 118.6(9) yes . . . C33 C34 C35 121.0(10) yes . . . C34 C35 C36 119.3(9) yes . . . C31 C36 C35 122.3(9) yes . . . C38 C37 C42 116.1(8) yes . . . C38 C37 B1 126.1(11) yes . . . C42 C37 B1 117.8(12) yes . . . C37 C38 C39 121.6(13) yes . . . C38 C39 C40 120.8(16) yes . . . C39 C40 C41 120.0(11) yes . . . C40 C41 C42 119.9(14) yes . . . C37 C42 C41 121.3(14) yes . . . C44 C43 C48 113.1(10) yes . . . C44 C43 B1 124.1(8) yes . . . C48 C43 B1 122.7(11) yes . . . C43 C44 C45 125.5(9) yes . . . C44 C45 C46 118.9(13) yes . . . C45 C46 C47 119.2(12) yes . . . C46 C47 C48 120.9(9) yes . . . C43 C48 C47 122.3(12) yes . . . C50 C49 C54 115.4(14) yes . . . C50 C49 B1 125.3(10) yes . . . C54 C49 B1 119.2(14) yes . . . C49 C50 C51 121.3(13) yes . . . C50 C51 C52 122(3) yes . . . C51 C52 C53 120(2) yes . . . C52 C53 C54 119.5(15) yes . . . C49 C54 C53 121.5(17) yes . . . C56 C55 C60 113.4(11) yes . . . C56 C55 B2 123.2(12) yes . . . C60 C55 B2 123.3(9) yes . . . C55 C56 C57 124.1(13) yes . . . C56 C57 C58 121.0(11) yes . . . C57 C58 C59 119.1(13) yes . . . C58 C59 C60 118.3(13) yes . . . C55 C60 C59 124.2(9) yes . . . C62 C61 C66 114.6(7) yes . . . C62 C61 B2 122.4(8) yes . . . C66 C61 B2 122.8(9) yes . . . C61 C62 C63 122.8(8) yes . . . C62 C63 C64 119.3(10) yes . . . C63 C64 C65 120.7(8) yes . . . C64 C65 C66 118.7(9) yes . . . C61 C66 C65 123.6(10) yes . . . C68 C67 C72 115.1(11) yes . . . C68 C67 B2 122.6(12) yes . . . C72 C67 B2 121.8(8) yes . . . C67 C68 C69 121.4(14) yes . . . C68 C69 C70 123.2(11) yes . . . C69 C70 C71 117.1(16) yes . . . C70 C71 C72 121(2) yes . . . C67 C72 C71 122.6(11) yes . . . C74 C73 C78 114.0(9) yes . . . C74 C73 B2 118.4(8) yes . . . C78 C73 B2 127.5(8) yes . . . C73 C74 C75 123.5(10) yes . . . C74 C75 C76 119.6(9) yes . . . C75 C76 C77 118.7(10) yes . . . C76 C77 C78 120.4(10) yes . . . C73 C78 C77 123.8(9) yes . . . Cl1 C79 Cl2 102.8(18) yes . . . Cl3 C80 Cl4 106(3) yes . . . C31 B1 C37 107.2(7) yes . . . C31 B1 C43 106.9(9) yes . . . C31 B1 C49 114.2(11) yes . . . C37 B1 C43 112.0(10) yes . . . C37 B1 C49 105.8(9) yes . . . C43 B1 C49 110.9(8) yes . . . C55 B2 C61 106.9(8) yes . . . C55 B2 C67 111.3(8) yes . . . C55 B2 C73 114.2(10) yes . . . C61 B2 C67 109.1(10) yes . . . C61 B2 C73 113.0(7) yes . . . C67 B2 C73 102.2(8) yes . . . N1 C2 H2 127.103 no . . . C3 C2 H2 127.107 no . . . N2 C3 H3 126.126 no . . . C2 C3 H3 126.119 no . . . N2 C4 H4A 109.465 no . . . N2 C4 H4B 109.469 no . . . N2 C4 H4C 109.465 no . . . H4A C4 H4B 109.481 no . . . H4A C4 H4C 109.469 no . . . H4B C4 H4C 109.478 no . . . N1 C5 H5A 108.150 no . . . N1 C5 H5B 108.149 no . . . C6 C5 H5A 108.148 no . . . C6 C5 H5B 108.142 no . . . H5A C5 H5B 107.312 no . . . N3 C6 H6A 109.098 no . . . N3 C6 H6B 109.098 no . . . C5 C6 H6A 109.105 no . . . C5 C6 H6B 109.128 no . . . H6A C6 H6B 107.840 no . . . N3 C8 H8 127.318 no . . . C9 C8 H8 127.316 no . . . N4 C9 H9 125.888 no . . . C8 C9 H9 125.899 no . . . N4 C10 H10A 109.465 no . . . N4 C10 H10B 109.473 no . . . N4 C10 H10C 109.476 no . . . H10A C10 H10B 109.478 no . . . H10A C10 H10C 109.466 no . . . H10B C10 H10C 109.468 no . . . N5 C12 H12 126.384 no . . . C13 C12 H12 126.389 no . . . N6 C13 H13 126.857 no . . . C12 C13 H13 126.862 no . . . N6 C14 H14A 109.475 no . . . N6 C14 H14B 109.465 no . . . N6 C14 H14C 109.474 no . . . H14A C14 H14B 109.475 no . . . H14A C14 H14C 109.469 no . . . H14B C14 H14C 109.469 no . . . N5 C15 H15A 108.064 no . . . N5 C15 H15B 108.056 no . . . C16 C15 H15A 108.051 no . . . C16 C15 H15B 108.057 no . . . H15A C15 H15B 107.264 no . . . N7 C16 H16A 108.881 no . . . N7 C16 H16B 108.884 no . . . C15 C16 H16A 108.881 no . . . C15 C16 H16B 108.892 no . . . H16A C16 H16B 107.720 no . . . N7 C18 H18 127.097 no . . . C19 C18 H18 127.095 no . . . N8 C19 H19 126.168 no . . . C18 C19 H19 126.155 no . . . N8 C20 H20A 109.466 no . . . N8 C20 H20B 109.471 no . . . N8 C20 H20C 109.469 no . . . H20A C20 H20B 109.471 no . . . H20A C20 H20C 109.475 no . . . H20B C20 H20C 109.475 no . . . N9 C22 H22 126.770 no . . . C23 C22 H22 126.771 no . . . N10 C23 H23 126.047 no . . . C22 C23 H23 126.036 no . . . N10 C24 H24A 109.473 no . . . N10 C24 H24B 109.481 no . . . N10 C24 H24C 109.473 no . . . H24A C24 H24B 109.475 no . . . H24A C24 H24C 109.459 no . . . H24B C24 H24C 109.466 no . . . N9 C25 H25A 108.796 no . . . N9 C25 H25B 108.794 no . . . C26 C25 H25A 108.791 no . . . C26 C25 H25B 108.803 no . . . H25A C25 H25B 107.683 no . . . N11 C26 H26A 108.311 no . . . N11 C26 H26B 108.303 no . . . C25 C26 H26A 108.320 no . . . C25 C26 H26B 108.309 no . . . H26A C26 H26B 107.407 no . . . N11 C28 H28 126.326 no . . . C29 C28 H28 126.318 no . . . N12 C29 H29 126.452 no . . . C28 C29 H29 126.470 no . . . N12 C30 H30A 109.467 no . . . N12 C30 H30B 109.478 no . . . N12 C30 H30C 109.472 no . . . H30A C30 H30B 109.480 no . . . H30A C30 H30C 109.465 no . . . H30B C30 H30C 109.465 no . . . C31 C32 H32 117.861 no . . . C33 C32 H32 117.851 no . . . C32 C33 H33 120.719 no . . . C34 C33 H33 120.722 no . . . C33 C34 H34 119.522 no . . . C35 C34 H34 119.515 no . . . C34 C35 H35 120.364 no . . . C36 C35 H35 120.341 no . . . C31 C36 H36 118.860 no . . . C35 C36 H36 118.865 no . . . C37 C38 H38 119.212 no . . . C39 C38 H38 119.219 no . . . C38 C39 H39 119.581 no . . . C40 C39 H39 119.586 no . . . C39 C40 H40 119.975 no . . . C41 C40 H40 119.979 no . . . C40 C41 H41 120.032 no . . . C42 C41 H41 120.028 no . . . C37 C42 H42 119.333 no . . . C41 C42 H42 119.336 no . . . C43 C44 H44 117.259 no . . . C45 C44 H44 117.265 no . . . C44 C45 H45 120.569 no . . . C46 C45 H45 120.573 no . . . C45 C46 H46 120.431 no . . . C47 C46 H46 120.410 no . . . C46 C47 H47 119.549 no . . . C48 C47 H47 119.551 no . . . C43 C48 H48 118.874 no . . . C47 C48 H48 118.869 no . . . C49 C50 H50 119.368 no . . . C51 C50 H50 119.365 no . . . C50 C51 H51 118.838 no . . . C52 C51 H51 118.853 no . . . C51 C52 H52 120.062 no . . . C53 C52 H52 120.045 no . . . C52 C53 H53 120.280 no . . . C54 C53 H53 120.261 no . . . C49 C54 H54 119.235 no . . . C53 C54 H54 119.231 no . . . C55 C56 H56 117.951 no . . . C57 C56 H56 117.955 no . . . C56 C57 H57 119.506 no . . . C58 C57 H57 119.506 no . . . C57 C58 H58 120.474 no . . . C59 C58 H58 120.454 no . . . C58 C59 H59 120.876 no . . . C60 C59 H59 120.864 no . . . C55 C60 H60 117.910 no . . . C59 C60 H60 117.918 no . . . C61 C62 H62 118.609 no . . . C63 C62 H62 118.591 no . . . C62 C63 H63 120.332 no . . . C64 C63 H63 120.334 no . . . C63 C64 H64 119.676 no . . . C65 C64 H64 119.667 no . . . C64 C65 H65 120.657 no . . . C66 C65 H65 120.648 no . . . C61 C66 H66 118.199 no . . . C65 C66 H66 118.208 no . . . C67 C68 H68 119.272 no . . . C69 C68 H68 119.287 no . . . C68 C69 H69 118.422 no . . . C70 C69 H69 118.426 no . . . C69 C70 H70 121.437 no . . . C71 C70 H70 121.421 no . . . C70 C71 H71 119.735 no . . . C72 C71 H71 119.731 no . . . C67 C72 H72 118.722 no . . . C71 C72 H72 118.702 no . . . C73 C74 H74 118.235 no . . . C75 C74 H74 118.248 no . . . C74 C75 H75 120.202 no . . . C76 C75 H75 120.211 no . . . C75 C76 H76 120.645 no . . . C77 C76 H76 120.639 no . . . C76 C77 H77 119.814 no . . . C78 C77 H77 119.803 no . . . C73 C78 H78 118.119 no . . . C77 C78 H78 118.124 no . . . Cl1 C79 H79A 111.201 no . . . Cl1 C79 H79B 111.214 no . . . Cl2 C79 H79A 111.196 no . . . Cl2 C79 H79B 111.205 no . . . H79A C79 H79B 109.115 no . . . Cl3 C80 H80A 110.541 no . . . Cl3 C80 H80B 110.539 no . . . Cl4 C80 H80A 110.530 no . . . Cl4 C80 H80B 110.545 no . . . H80A C80 H80B 108.702 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 Pt2 Pt1 Pt3 Pt2 -0.0 no . . . . Pt2 Pt1 Pt3 S1 60.2 no . . . . Pt2 Pt1 Pt3 S2 -59.746(12) no . . . . Pt2 Pt1 Pt3 C21 113.32(2) no . . . . Pt2 Pt1 Pt3 C27 -118.96(3) no . . . . Pt3 Pt1 Pt2 Pt3 0.0 no . . . . Pt3 Pt1 Pt2 S1 -56.552(12) no . . . . Pt3 Pt1 Pt2 S2 56.8 no . . . . Pt3 Pt1 Pt2 C11 -117.655(19) no . . . . Pt3 Pt1 Pt2 C17 123.524(16) no . . . . Pt2 Pt1 S1 Pt2 -0.0 no . . . . Pt2 Pt1 S1 Pt3 -85.58(7) no . . . . S1 Pt1 Pt2 Pt3 56.55(6) no . . . . S1 Pt1 Pt2 S1 0.00(6) no . . . . S1 Pt1 Pt2 S2 113.38(6) no . . . . S1 Pt1 Pt2 C11 -61.10(6) no . . . . S1 Pt1 Pt2 C17 -179.92(6) no . . . . Pt2 Pt1 S2 Pt2 0.0 no . . . . Pt2 Pt1 S2 Pt3 85.73(7) no . . . . S2 Pt1 Pt2 Pt3 -56.83(7) no . . . . S2 Pt1 Pt2 S1 -113.38(7) no . . . . S2 Pt1 Pt2 S2 -0.00(7) no . . . . S2 Pt1 Pt2 C11 -174.49(7) no . . . . S2 Pt1 Pt2 C17 66.69(7) no . . . . Pt2 Pt1 C1 N1 -179.2(5) no . . . . Pt2 Pt1 C1 N2 9.5(8) no . . . . C1 Pt1 Pt2 Pt3 124.8(3) no . . . . C1 Pt1 Pt2 S1 68.3(3) no . . . . C1 Pt1 Pt2 S2 -178.3(3) no . . . . C1 Pt1 Pt2 C11 7.2(3) no . . . . C1 Pt1 Pt2 C17 -111.6(3) no . . . . Pt2 Pt1 C7 N3 162.7(5) no . . . . Pt2 Pt1 C7 N4 -18.5(8) no . . . . C7 Pt1 Pt2 Pt3 -117.9(3) no . . . . C7 Pt1 Pt2 S1 -174.5(3) no . . . . C7 Pt1 Pt2 S2 -61.1(3) no . . . . C7 Pt1 Pt2 C11 124.4(3) no . . . . C7 Pt1 Pt2 C17 5.6(3) no . . . . Pt3 Pt1 S1 Pt2 85.58(7) no . . . . Pt3 Pt1 S1 Pt3 0.0 no . . . . S1 Pt1 Pt3 Pt2 -60.24(9) no . . . . S1 Pt1 Pt3 S1 0.00(9) no . . . . S1 Pt1 Pt3 S2 -119.99(9) no . . . . S1 Pt1 Pt3 C21 53.08(9) no . . . . S1 Pt1 Pt3 C27 -179.20(10) no . . . . Pt3 Pt1 S2 Pt2 -85.73(7) no . . . . Pt3 Pt1 S2 Pt3 0.000(15) no . . . . S2 Pt1 Pt3 Pt2 59.75(8) no . . . . S2 Pt1 Pt3 S1 119.99(8) no . . . . S2 Pt1 Pt3 S2 0.00(8) no . . . . S2 Pt1 Pt3 C21 173.07(8) no . . . . S2 Pt1 Pt3 C27 -59.21(8) no . . . . Pt3 Pt1 C1 N1 -97.0(7) no . . . . Pt3 Pt1 C1 N2 91.7(7) no . . . . C1 Pt1 Pt3 Pt2 -113.6(4) no . . . . C1 Pt1 Pt3 S1 -53.4(4) no . . . . C1 Pt1 Pt3 S2 -173.4(4) no . . . . C1 Pt1 Pt3 C21 -0.3(4) no . . . . C1 Pt1 Pt3 C27 127.4(4) no . . . . Pt3 Pt1 C7 N3 82.6(8) no . . . . Pt3 Pt1 C7 N4 -98.5(6) no . . . . C7 Pt1 Pt3 Pt2 116.6(5) no . . . . C7 Pt1 Pt3 S1 176.8(5) no . . . . C7 Pt1 Pt3 S2 56.8(5) no . . . . C7 Pt1 Pt3 C21 -130.1(5) no . . . . C7 Pt1 Pt3 C27 -2.4(5) no . . . . S1 Pt1 S2 Pt2 -45.46(7) no . . . . S1 Pt1 S2 Pt3 40.27(7) no . . . . S2 Pt1 S1 Pt2 45.16(7) no . . . . S2 Pt1 S1 Pt3 -40.42(8) no . . . . S1 Pt1 C1 N1 -133.4(7) no . . . . S1 Pt1 C1 N2 55.3(6) no . . . . C1 Pt1 S1 Pt2 -130.5(3) no . . . . C1 Pt1 S1 Pt3 143.9(3) no . . . . S2 Pt1 C7 N3 120.8(6) no . . . . S2 Pt1 C7 N4 -60.3(7) no . . . . C7 Pt1 S2 Pt2 135.6(3) no . . . . C7 Pt1 S2 Pt3 -138.6(3) no . . . . C1 Pt1 C7 N3 -63.5(7) no . . . . C1 Pt1 C7 N4 115.4(7) no . . . . C7 Pt1 C1 N1 45.9(8) no . . . . C7 Pt1 C1 N2 -125.4(7) no . . . . Pt1 Pt2 Pt3 Pt1 -0.0 no . . . . Pt1 Pt2 Pt3 S1 -59.436(11) no . . . . Pt1 Pt2 Pt3 S2 59.770(12) no . . . . Pt1 Pt2 Pt3 C21 -118.48(3) no . . . . Pt1 Pt2 Pt3 C27 116.03(3) no . . . . Pt1 Pt2 S1 Pt1 0.0 no . . . . Pt1 Pt2 S1 Pt3 86.49(6) no . . . . Pt1 Pt2 S2 Pt1 -0.0 no . . . . Pt1 Pt2 S2 Pt3 -86.08(8) no . . . . Pt1 Pt2 C11 N5 -86.5(11) no . . . . Pt1 Pt2 C11 N6 94.8(9) no . . . . Pt1 Pt2 C17 N7 75.7(8) no . . . . Pt1 Pt2 C17 N8 -102.4(10) no . . . . Pt3 Pt2 S1 Pt1 -86.49(6) no . . . . Pt3 Pt2 S1 Pt3 0.0 no . . . . S1 Pt2 Pt3 Pt1 59.44(9) no . . . . S1 Pt2 Pt3 S1 0.00(9) no . . . . S1 Pt2 Pt3 S2 119.21(9) no . . . . S1 Pt2 Pt3 C21 -59.04(9) no . . . . S1 Pt2 Pt3 C27 175.47(9) no . . . . Pt3 Pt2 S2 Pt1 86.08(8) no . . . . Pt3 Pt2 S2 Pt3 0.000(11) no . . . . S2 Pt2 Pt3 Pt1 -59.77(10) no . . . . S2 Pt2 Pt3 S1 -119.21(10) no . . . . S2 Pt2 Pt3 S2 -0.00(10) no . . . . S2 Pt2 Pt3 C21 -178.25(10) no . . . . S2 Pt2 Pt3 C27 56.26(10) no . . . . Pt3 Pt2 C11 N5 -166.7(8) no . . . . Pt3 Pt2 C11 N6 14.6(12) no . . . . C11 Pt2 Pt3 Pt1 116.4(5) no . . . . C11 Pt2 Pt3 S1 56.9(5) no . . . . C11 Pt2 Pt3 S2 176.1(5) no . . . . C11 Pt2 Pt3 C21 -2.1(5) no . . . . C11 Pt2 Pt3 C27 -127.6(5) no . . . . Pt3 Pt2 C17 N7 155.7(5) no . . . . Pt3 Pt2 C17 N8 -22.4(13) no . . . . C17 Pt2 Pt3 Pt1 -110.9(5) no . . . . C17 Pt2 Pt3 S1 -170.3(5) no . . . . C17 Pt2 Pt3 S2 -51.1(5) no . . . . C17 Pt2 Pt3 C21 130.7(5) no . . . . C17 Pt2 Pt3 C27 5.2(5) no . . . . S1 Pt2 S2 Pt1 45.22(7) no . . . . S1 Pt2 S2 Pt3 -40.86(8) no . . . . S2 Pt2 S1 Pt1 -45.45(7) no . . . . S2 Pt2 S1 Pt3 41.04(8) no . . . . S1 Pt2 C11 N5 -128.4(10) no . . . . S1 Pt2 C11 N6 52.9(9) no . . . . C11 Pt2 S1 Pt1 135.3(4) no . . . . C11 Pt2 S1 Pt3 -138.2(4) no . . . . S2 Pt2 C17 N7 120.4(8) no . . . . S2 Pt2 C17 N8 -57.6(10) no . . . . C17 Pt2 S2 Pt1 -129.6(4) no . . . . C17 Pt2 S2 Pt3 144.4(4) no . . . . C11 Pt2 C17 N7 -59.8(8) no . . . . C11 Pt2 C17 N8 122.1(10) no . . . . C17 Pt2 C11 N5 46.5(11) no . . . . C17 Pt2 C11 N6 -132.2(10) no . . . . Pt1 Pt3 S1 Pt1 0.0 no . . . . Pt1 Pt3 S1 Pt2 -81.31(6) no . . . . Pt1 Pt3 S2 Pt1 0.000(15) no . . . . Pt1 Pt3 S2 Pt2 81.43(5) no . . . . Pt1 Pt3 C21 N9 -153.5(3) no . . . . Pt1 Pt3 C21 N10 28.8(8) no . . . . Pt1 Pt3 C27 N11 168.5(6) no . . . . Pt1 Pt3 C27 N12 -14.6(10) no . . . . Pt2 Pt3 S1 Pt1 81.31(6) no . . . . Pt2 Pt3 S1 Pt2 -0.0 no . . . . Pt2 Pt3 S2 Pt1 -81.43(5) no . . . . Pt2 Pt3 S2 Pt2 -0.000(12) no . . . . Pt2 Pt3 C21 N9 -77.8(5) no . . . . Pt2 Pt3 C21 N10 104.5(7) no . . . . Pt2 Pt3 C27 N11 90.8(8) no . . . . Pt2 Pt3 C27 N12 -92.4(9) no . . . . S1 Pt3 S2 Pt1 -40.32(9) no . . . . S1 Pt3 S2 Pt2 41.11(9) no . . . . S2 Pt3 S1 Pt1 40.47(9) no . . . . S2 Pt3 S1 Pt2 -40.84(9) no . . . . S1 Pt3 C21 N9 -117.4(5) no . . . . S1 Pt3 C21 N10 64.9(6) no . . . . C21 Pt3 S1 Pt1 -142.1(4) no . . . . C21 Pt3 S1 Pt2 136.5(4) no . . . . S2 Pt3 C27 N11 128.9(8) no . . . . S2 Pt3 C27 N12 -54.3(8) no . . . . C27 Pt3 S2 Pt1 137.8(4) no . . . . C27 Pt3 S2 Pt2 -140.7(4) no . . . . C21 Pt3 C27 N11 -48.7(9) no . . . . C21 Pt3 C27 N12 128.2(9) no . . . . C27 Pt3 C21 N9 64.3(6) no . . . . C27 Pt3 C21 N10 -113.4(7) no . . . . C1 N1 C2 C3 0.5(10) no . . . . C2 N1 C1 Pt1 -174.4(7) no . . . . C2 N1 C1 N2 -1.7(9) no . . . . C1 N1 C5 C6 -9.8(13) no . . . . C5 N1 C1 Pt1 4.9(14) no . . . . C5 N1 C1 N2 177.6(8) no . . . . C2 N1 C5 C6 169.5(7) no . . . . C5 N1 C2 C3 -179.0(7) no . . . . C1 N2 C3 C2 -2.3(10) no . . . . C3 N2 C1 Pt1 175.8(6) no . . . . C3 N2 C1 N1 2.4(9) no . . . . C4 N2 C1 Pt1 -1.0(12) no . . . . C4 N2 C1 N1 -174.4(7) no . . . . C4 N2 C3 C2 174.6(7) no . . . . C6 N3 C7 Pt1 3.7(12) no . . . . C6 N3 C7 N4 -175.4(7) no . . . . C7 N3 C6 C5 82.2(12) no . . . . C6 N3 C8 C9 174.3(7) no . . . . C8 N3 C6 C5 -89.9(10) no . . . . C7 N3 C8 C9 1.5(10) no . . . . C8 N3 C7 Pt1 177.1(7) no . . . . C8 N3 C7 N4 -2.0(9) no . . . . C7 N4 C9 C8 -0.8(10) no . . . . C9 N4 C7 Pt1 -177.3(7) no . . . . C9 N4 C7 N3 1.8(9) no . . . . C10 N4 C7 Pt1 -0.1(13) no . . . . C10 N4 C7 N3 178.9(8) no . . . . C10 N4 C9 C8 -178.0(8) no . . . . C11 N5 C12 C13 2.0(15) no . . . . C12 N5 C11 Pt2 -179.9(11) no . . . . C12 N5 C11 N6 -1.0(14) no . . . . C11 N5 C15 C16 -5(2) no . . . . C15 N5 C11 Pt2 1(2) no . . . . C15 N5 C11 N6 -179.9(12) no . . . . C12 N5 C15 C16 176.6(11) no . . . . C15 N5 C12 C13 -179.0(11) no . . . . C11 N6 C13 C12 1.5(15) no . . . . C13 N6 C11 Pt2 178.7(10) no . . . . C13 N6 C11 N5 -0.3(14) no . . . . C14 N6 C11 Pt2 0.3(18) no . . . . C14 N6 C11 N5 -178.7(11) no . . . . C14 N6 C13 C12 -180.0(11) no . . . . C16 N7 C17 Pt2 1.5(15) no . . . . C16 N7 C17 N8 180.0(9) no . . . . C17 N7 C16 C15 82.3(13) no . . . . C16 N7 C18 C19 179.8(10) no . . . . C18 N7 C16 C15 -95.8(12) no . . . . C17 N7 C18 C19 1.5(13) no . . . . C18 N7 C17 Pt2 179.8(8) no . . . . C18 N7 C17 N8 -1.7(12) no . . . . C17 N8 C19 C18 -0.3(13) no . . . . C19 N8 C17 Pt2 179.5(10) no . . . . C19 N8 C17 N7 1.2(12) no . . . . C20 N8 C17 Pt2 -3.3(17) no . . . . C20 N8 C17 N7 178.4(9) no . . . . C20 N8 C19 C18 -177.5(9) no . . . . C21 N9 C22 C23 -1.5(9) no . . . . C22 N9 C21 Pt3 -177.1(6) no . . . . C22 N9 C21 N10 1.3(8) no . . . . C21 N9 C25 C26 -82.2(9) no . . . . C25 N9 C21 Pt3 -5.5(10) no . . . . C25 N9 C21 N10 172.9(6) no . . . . C22 N9 C25 C26 87.9(11) no . . . . C25 N9 C22 C23 -172.5(7) no . . . . C21 N10 C23 C22 -0.4(9) no . . . . C23 N10 C21 Pt3 177.5(6) no . . . . C23 N10 C21 N9 -0.6(8) no . . . . C24 N10 C21 Pt3 2.0(11) no . . . . C24 N10 C21 N9 -176.1(6) no . . . . C24 N10 C23 C22 175.0(7) no . . . . C26 N11 C27 Pt3 -1.7(18) no . . . . C26 N11 C27 N12 -179.0(10) no . . . . C27 N11 C26 C25 7.0(17) no . . . . C26 N11 C28 C29 179.1(9) no . . . . C28 N11 C26 C25 -171.8(9) no . . . . C27 N11 C28 C29 0.1(12) no . . . . C28 N11 C27 Pt3 177.1(9) no . . . . C28 N11 C27 N12 -0.2(11) no . . . . C27 N12 C29 C28 -0.2(13) no . . . . C29 N12 C27 Pt3 -177.3(8) no . . . . C29 N12 C27 N11 0.2(12) no . . . . C30 N12 C27 Pt3 -3.2(16) no . . . . C30 N12 C27 N11 174.3(10) no . . . . C30 N12 C29 C28 -174.7(9) no . . . . N1 C2 C3 N2 1.1(10) no . . . . N1 C5 C6 N3 -58.3(12) no . . . . N3 C8 C9 N4 -0.4(11) no . . . . N5 C12 C13 N6 -2.1(16) no . . . . N5 C15 C16 N7 -61.0(15) no . . . . N7 C18 C19 N8 -0.7(14) no . . . . N9 C22 C23 N10 1.1(10) no . . . . N9 C25 C26 N11 60.4(11) no . . . . N11 C28 C29 N12 0.1(13) no . . . . C32 C31 C36 C35 4(2) no . . . . C36 C31 C32 C33 -3(2) no . . . . C32 C31 B1 C37 -11.9(18) no . . . . C32 C31 B1 C43 108.2(12) no . . . . C32 C31 B1 C49 -128.8(12) no . . . . B1 C31 C32 C33 -179.7(11) no . . . . C36 C31 B1 C37 171.2(11) no . . . . C36 C31 B1 C43 -68.6(15) no . . . . C36 C31 B1 C49 54.4(14) no . . . . B1 C31 C36 C35 -178.4(11) no . . . . C31 C32 C33 C34 1(3) no . . . . C32 C33 C34 C35 -0(3) no . . . . C33 C34 C35 C36 2(3) no . . . . C34 C35 C36 C31 -4(3) no . . . . C38 C37 C42 C41 -4.9(15) no . . . . C42 C37 C38 C39 3.2(15) no . . . . C38 C37 B1 C31 106.7(11) no . . . . C38 C37 B1 C43 -10.2(14) no . . . . C38 C37 B1 C49 -131.1(11) no . . . . B1 C37 C38 C39 -175.5(9) no . . . . C42 C37 B1 C31 -71.9(13) no . . . . C42 C37 B1 C43 171.2(9) no . . . . C42 C37 B1 C49 50.3(11) no . . . . B1 C37 C42 C41 173.8(8) no . . . . C37 C38 C39 C40 0.3(19) no . . . . C38 C39 C40 C41 -2(2) no . . . . C39 C40 C41 C42 0(2) no . . . . C40 C41 C42 C37 3.3(18) no . . . . C44 C43 C48 C47 -1.4(12) no . . . . C48 C43 C44 C45 4.5(12) no . . . . C44 C43 B1 C31 -60.0(11) no . . . . C44 C43 B1 C37 57.1(12) no . . . . C44 C43 B1 C49 175.0(8) no . . . . B1 C43 C44 C45 -178.5(7) no . . . . C48 C43 B1 C31 116.7(9) no . . . . C48 C43 B1 C37 -126.2(9) no . . . . C48 C43 B1 C49 -8.3(11) no . . . . B1 C43 C48 C47 -178.5(7) no . . . . C43 C44 C45 C46 -3.6(14) no . . . . C44 C45 C46 C47 -0.8(13) no . . . . C45 C46 C47 C48 3.6(14) no . . . . C46 C47 C48 C43 -2.5(14) no . . . . C50 C49 C54 C53 0.9(16) no . . . . C54 C49 C50 C51 -1.1(15) no . . . . C50 C49 B1 C31 -5.6(13) no . . . . C50 C49 B1 C37 -123.3(10) no . . . . C50 C49 B1 C43 115.1(11) no . . . . B1 C49 C50 C51 -177.4(8) no . . . . C54 C49 B1 C31 178.3(8) no . . . . C54 C49 B1 C37 60.6(12) no . . . . C54 C49 B1 C43 -60.9(11) no . . . . B1 C49 C54 C53 177.4(8) no . . . . C49 C50 C51 C52 3(2) no . . . . C50 C51 C52 C53 -5(3) no . . . . C51 C52 C53 C54 4(3) no . . . . C52 C53 C54 C49 -2(2) no . . . . C56 C55 C60 C59 -0.7(10) no . . . . C60 C55 C56 C57 1.3(10) no . . . . C56 C55 B2 C61 -76.2(9) no . . . . C56 C55 B2 C67 42.9(10) no . . . . C56 C55 B2 C73 158.0(7) no . . . . B2 C55 C56 C57 178.5(6) no . . . . C60 C55 B2 C61 100.7(9) no . . . . C60 C55 B2 C67 -140.2(7) no . . . . C60 C55 B2 C73 -25.1(10) no . . . . B2 C55 C60 C59 -177.8(6) no . . . . C55 C56 C57 C58 -0.4(12) no . . . . C56 C57 C58 C59 -1.2(12) no . . . . C57 C58 C59 C60 1.7(12) no . . . . C58 C59 C60 C55 -0.7(12) no . . . . C62 C61 C66 C65 5.5(16) no . . . . C66 C61 C62 C63 -4.8(16) no . . . . C62 C61 B2 C55 91.4(13) no . . . . C62 C61 B2 C67 -29.2(13) no . . . . C62 C61 B2 C73 -142.2(10) no . . . . B2 C61 C62 C63 179.2(9) no . . . . C66 C61 B2 C55 -84.4(11) no . . . . C66 C61 B2 C67 155.1(9) no . . . . C66 C61 B2 C73 42.1(15) no . . . . B2 C61 C66 C65 -178.4(9) no . . . . C61 C62 C63 C64 0.7(17) no . . . . C62 C63 C64 C65 3.1(16) no . . . . C63 C64 C65 C66 -2.4(17) no . . . . C64 C65 C66 C61 -2.1(18) no . . . . C68 C67 C72 C71 0.8(14) no . . . . C72 C67 C68 C69 -2.6(14) no . . . . C68 C67 B2 C55 28.6(12) no . . . . C68 C67 B2 C61 146.3(9) no . . . . C68 C67 B2 C73 -93.7(10) no . . . . B2 C67 C68 C69 169.4(8) no . . . . C72 C67 B2 C55 -159.9(8) no . . . . C72 C67 B2 C61 -42.2(12) no . . . . C72 C67 B2 C73 77.8(10) no . . . . B2 C67 C72 C71 -171.3(8) no . . . . C67 C68 C69 C70 2.4(18) no . . . . C68 C69 C70 C71 -0(2) no . . . . C69 C70 C71 C72 -2(2) no . . . . C70 C71 C72 C67 1(2) no . . . . C74 C73 C78 C77 -0.4(18) no . . . . C78 C73 C74 C75 0(2) no . . . . C74 C73 B2 C55 -49.0(14) no . . . . C74 C73 B2 C61 -171.5(11) no . . . . C74 C73 B2 C67 71.3(14) no . . . . B2 C73 C74 C75 -175.9(11) no . . . . C78 C73 B2 C55 135.3(12) no . . . . C78 C73 B2 C61 12.8(18) no . . . . C78 C73 B2 C67 -104.4(12) no . . . . B2 C73 C78 C77 175.5(11) no . . . . C73 C74 C75 C76 -1(3) no . . . . C74 C75 C76 C77 2(3) no . . . . C75 C76 C77 C78 -2(3) no . . . . C76 C77 C78 C73 1(3) 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 Pt1 C4 3.388(8) no . . Pt1 C6 3.249(14) no . . Pt1 C10 3.458(11) no . . Pt2 C14 3.409(11) no . . Pt2 C16 3.233(10) no . . Pt2 C20 3.534(12) no . . Pt3 C24 3.503(13) no . . Pt3 C25 3.216(12) no . . Pt3 C30 3.403(11) no . . S1 N6 3.566(11) no . . S1 C4 3.463(10) no . . S1 C14 3.342(15) no . . S2 C30 3.486(11) no . . N1 N3 3.027(9) no . . N1 C4 3.553(15) no . . N1 C7 3.147(12) no . . N3 C1 3.181(10) no . . N3 C10 3.555(18) no . . N4 C6 3.534(16) no . . N5 N7 3.064(9) no . . N5 C14 3.582(13) no . . N5 C17 3.245(9) no . . N6 C15 3.593(14) no . . N7 C11 3.203(11) no . . N7 C20 3.556(11) no . . N8 C16 3.543(13) no . . N9 N11 3.017(9) no . . N9 C24 3.547(19) no . . N9 C27 3.195(11) no . . N10 C25 3.530(17) no . . N11 C21 3.166(11) no . . N11 C30 3.578(18) no . . C1 C6 3.067(13) no . . C2 C4 3.58(2) no . . C3 C5 3.588(12) no . . C5 C7 3.190(17) no . . C5 C8 3.380(14) no . . C6 C9 3.595(16) no . . C11 C16 3.054(14) no . . C12 C14 3.578(15) no . . C13 C15 3.580(17) no . . C15 C17 3.254(11) no . . C15 C18 3.434(13) no . . C16 C19 3.591(16) no . . C21 C26 3.219(15) no . . C22 C24 3.58(2) no . . C22 C26 3.361(14) no . . C23 C25 3.585(18) no . . C25 C27 3.051(15) no . . C26 C29 3.586(16) no . . C28 C30 3.574(19) no . . C31 C34 2.812(14) no . . C31 C42 3.270(13) no . . C31 C44 3.206(17) no . . C31 C50 3.16(3) no . . C32 C35 2.734(13) no . . C32 C37 2.990(14) no . . C32 C42 3.339(16) no . . C33 C36 2.755(14) no . . C36 C43 3.249(15) no . . C36 C49 3.284(16) no . . C36 C50 3.19(3) no . . C37 C40 2.830(13) no . . C37 C44 3.308(17) no . . C37 C54 3.133(18) no . . C38 C41 2.77(2) no . . C38 C43 3.140(10) no . . C38 C44 3.215(14) no . . C39 C42 2.75(3) no . . C42 C49 3.033(12) no . . C42 C54 3.502(14) no . . C43 C46 2.854(17) no . . C43 C54 3.23(3) no . . C44 C47 2.716(12) no . . C45 C48 2.748(19) no . . C48 C49 3.020(19) no . . C48 C54 3.18(3) no . . C49 C52 2.84(3) no . . C50 C53 2.75(2) no . . C51 C54 2.74(3) no . . C55 C58 2.845(19) no . . C55 C62 3.464(16) no . . C55 C66 3.421(12) no . . C55 C68 3.104(17) no . . C55 C74 3.189(14) no . . C56 C59 2.74(2) no . . C56 C61 3.339(14) no . . C56 C67 3.169(18) no . . C56 C68 3.210(18) no . . C57 C60 2.719(15) no . . C60 C61 3.568(17) no . . C60 C73 3.121(17) no . . C60 C74 3.263(17) no . . C61 C64 2.812(10) no . . C61 C72 3.148(16) no . . C61 C78 3.182(13) no . . C62 C65 2.744(13) no . . C62 C67 3.061(10) no . . C62 C72 3.144(13) no . . C63 C66 2.716(15) no . . C66 C73 3.229(10) no . . C66 C78 3.201(12) no . . C67 C70 2.84(2) no . . C67 C74 3.180(18) no . . C67 C78 3.590(13) no . . C68 C71 2.73(3) no . . C68 C73 3.460(14) no . . C68 C74 3.512(18) no . . C69 C72 2.702(14) no . . C72 C73 3.30(2) no . . C73 C76 2.829(14) no . . C74 C77 2.717(16) no . . C75 C78 2.726(13) no . . Cl3 C80 3.35(5) no . 2_655 N2 C23 3.579(12) no . 2_666 N10 C24 3.545(10) no . 2_666 C2 C65 3.400(17) no . 1_655 C2 C66 3.490(15) no . 1_655 C5 C70 3.516(17) no . 2_666 C5 C71 3.500(18) no . 2_666 C6 C70 3.42(2) no . 2_666 C9 C50 3.456(18) no . 2_665 C10 C38 3.521(18) no . 1_655 C10 C39 3.35(2) no . 1_655 C10 C40 3.427(16) no . 1_655 C12 C59 3.535(14) no . 2_656 C14 C71 3.506(19) no . . C14 C72 3.388(15) no . . C14 C77 3.51(3) no . . C14 C78 3.51(2) no . . C15 C47 3.518(15) no . 1_655 C20 C39 3.538(16) no . 2_565 C23 N2 3.579(12) no . 2_666 C24 N10 3.545(10) no . 2_666 C24 C24 3.542(14) no . 2_666 C24 C71 3.50(3) no . 2_666 C26 C39 3.459(19) no . 2_565 C26 C64 3.494(16) no . . C28 C46 3.582(14) no . 1_565 C29 C36 3.528(16) no . 1_565 C36 C29 3.528(16) no . 1_545 C38 C10 3.521(18) no . 1_455 C39 C10 3.35(2) no . 1_455 C39 C20 3.538(16) no . 2_565 C39 C26 3.459(19) no . 2_565 C40 C10 3.427(16) no . 1_455 C46 C28 3.582(14) no . 1_545 C47 C15 3.518(15) no . 1_455 C50 C9 3.456(18) no . 2_665 C59 C12 3.535(14) no . 2_656 C62 C63 3.432(13) no . 2_566 C63 C62 3.432(13) no . 2_566 C63 C63 3.593(13) no . 2_566 C64 C26 3.494(16) no . . C65 C2 3.400(17) no . 1_455 C66 C2 3.490(15) no . 1_455 C70 C5 3.516(17) no . 2_666 C70 C6 3.42(2) no . 2_666 C71 C5 3.500(18) no . 2_666 C71 C14 3.506(19) no . . C71 C24 3.50(3) no . 2_666 C72 C14 3.388(15) no . . C77 C14 3.51(3) no . . C78 C14 3.51(2) no . . C80 Cl3 3.35(5) no . 2_655 C80 C80 3.55(6) no . 2_655 Pt1 H4A 2.8530 no . . Pt1 H6A 2.8270 no . . Pt1 H10B 2.9161 no . . Pt1 H30A 3.4424 no . . Pt2 H4A 3.2172 no . . Pt2 H10B 3.4522 no . . Pt2 H14C 2.8583 no . . Pt2 H16A 2.8237 no . . Pt2 H20A 3.0298 no . . Pt3 H14C 3.3819 no . . Pt3 H24B 3.0459 no . . Pt3 H25B 2.7779 no . . Pt3 H30A 2.8750 no . . S1 H4A 2.9855 no . . S1 H4B 3.3054 no . . S1 H14A 3.2954 no . . S1 H14C 2.7879 no . . S1 H24B 3.0324 no . . S2 H10B 3.0601 no . . S2 H20A 2.9239 no . . S2 H30A 2.7087 no . . N1 H3 3.0961 no . . N1 H6A 2.7837 no . . N1 H6B 3.3789 no . . N2 H2 3.1113 no . . N3 H5A 3.2908 no . . N3 H5B 2.6760 no . . N3 H9 3.0935 no . . N4 H8 3.1233 no . . N5 H4A 3.5922 no . . N5 H13 3.1271 no . . N5 H16A 2.7590 no . . N5 H16B 3.3553 no . . N6 H12 3.0916 no . . N7 H10B 3.3931 no . . N7 H15A 2.6859 no . . N7 H15B 3.3069 no . . N7 H19 3.1043 no . . N8 H18 3.1268 no . . N9 H14C 3.5847 no . . N9 H23 3.0936 no . . N9 H26A 2.6596 no . . N9 H26B 3.2821 no . . N10 H22 3.1012 no . . N11 H25A 3.3254 no . . N11 H25B 2.7135 no . . N11 H29 3.1244 no . . N12 H28 3.1116 no . . C1 H2 3.1808 no . . C1 H3 3.1695 no . . C1 H4A 2.6041 no . . C1 H4B 3.0379 no . . C1 H4C 3.2024 no . . C1 H5A 3.1467 no . . C1 H5B 3.2344 no . . C1 H6A 2.9932 no . . C2 H5A 2.7522 no . . C2 H5B 2.6202 no . . C3 H4A 3.2499 no . . C3 H4B 2.8678 no . . C3 H4C 2.6373 no . . C4 H3 2.7660 no . . C4 H16A 3.5003 no . . C5 H2 2.7178 no . . C6 H8 2.8890 no . . C7 H5B 3.5622 no . . C7 H6A 2.5770 no . . C7 H6B 3.1992 no . . C7 H8 3.1531 no . . C7 H9 3.1319 no . . C7 H10A 3.0788 no . . C7 H10B 2.5766 no . . C7 H10C 3.1328 no . . C8 H5B 3.1979 no . . C8 H6A 3.2876 no . . C8 H6B 2.6958 no . . C9 H10A 2.8362 no . . C9 H10B 3.2963 no . . C9 H10C 2.7375 no . . C10 H9 2.8113 no . . C10 H16A 3.5050 no . . C11 H4A 3.3449 no . . C11 H12 3.1615 no . . C11 H13 3.1737 no . . C11 H14A 3.1024 no . . C11 H14B 3.1851 no . . C11 H14C 2.6193 no . . C11 H15A 3.1843 no . . C11 H15B 3.1424 no . . C11 H16A 2.9800 no . . C12 H15A 2.6347 no . . C12 H15B 2.6781 no . . C13 H14A 2.7859 no . . C13 H14B 2.6656 no . . C13 H14C 3.2534 no . . C14 H13 2.7430 no . . C15 H12 2.6965 no . . C16 H4A 3.5187 no . . C16 H10B 3.3349 no . . C16 H18 2.8531 no . . C17 H10B 3.4048 no . . C17 H15A 3.5952 no . . C17 H16A 2.6100 no . . C17 H16B 3.2266 no . . C17 H18 3.1814 no . . C17 H19 3.1612 no . . C17 H20A 2.5692 no . . C17 H20B 3.0032 no . . C17 H20C 3.1757 no . . C18 H15A 3.2577 no . . C18 H16A 3.2520 no . . C18 H16B 2.6405 no . . C19 H20A 3.3023 no . . C19 H20B 2.8808 no . . C19 H20C 2.7220 no . . C20 H19 2.8311 no . . C21 H14C 3.5096 no . . C21 H22 3.1781 no . . C21 H23 3.1518 no . . C21 H24A 2.9362 no . . C21 H24B 2.5701 no . . C21 H24C 3.1929 no . . C21 H25A 3.2283 no . . C21 H25B 2.5935 no . . C21 H26A 3.5748 no . . C22 H25A 2.6912 no . . C22 H25B 3.2807 no . . C22 H26A 3.1661 no . . C23 H24A 2.9048 no . . C23 H24B 3.2718 no . . C23 H24C 2.6773 no . . C24 H23 2.8115 no . . C25 H14C 3.5615 no . . C25 H22 2.8745 no . . C26 H22 3.5953 no . . C26 H28 2.7348 no . . C27 H25B 2.9611 no . . C27 H26A 3.2216 no . . C27 H26B 3.1604 no . . C27 H28 3.1653 no . . C27 H29 3.1541 no . . C27 H30A 2.6131 no . . C27 H30B 3.0351 no . . C27 H30C 3.1784 no . . C28 H26A 2.6458 no . . C28 H26B 2.7495 no . . C29 H30A 3.2836 no . . C29 H30B 2.7960 no . . C29 H30C 2.6905 no . . C30 H29 2.7712 no . . C31 H33 3.2931 no . . C31 H35 3.3041 no . . C31 H42 3.1922 no . . C31 H44 3.0132 no . . C31 H50 2.7897 no . . C32 H34 3.2171 no . . C32 H36 3.2260 no . . C32 H42 3.3921 no . . C32 H44 3.3022 no . . C33 H35 3.2457 no . . C34 H32 3.2090 no . . C34 H36 3.2280 no . . C35 H33 3.2459 no . . C35 H50 3.4732 no . . C36 H32 3.2224 no . . C36 H34 3.2368 no . . C36 H50 2.5566 no . . C37 H32 2.5682 no . . C37 H39 3.2912 no . . C37 H41 3.3158 no . . C37 H44 3.1042 no . . C37 H54 2.9228 no . . C38 H32 3.1608 no . . C38 H40 3.2592 no . . C38 H42 3.2490 no . . C38 H44 2.8944 no . . C38 H54 3.5400 no . . C39 H41 3.2236 no . . C40 H38 3.2526 no . . C40 H42 3.2530 no . . C41 H32 3.5572 no . . C41 H39 3.2175 no . . C42 H32 2.8515 no . . C42 H38 3.2485 no . . C42 H40 3.2677 no . . C42 H54 3.4864 no . . C43 H36 3.1130 no . . C43 H38 2.7677 no . . C43 H45 3.2937 no . . C43 H47 3.3229 no . . C43 H54 3.0493 no . . C44 H38 2.5633 no . . C44 H46 3.2504 no . . C44 H48 3.2083 no . . C45 H38 3.4760 no . . C45 H47 3.2249 no . . C46 H44 3.2301 no . . C46 H48 3.2358 no . . C47 H45 3.2275 no . . C48 H36 3.4808 no . . C48 H44 3.2073 no . . C48 H46 3.2501 no . . C48 H54 3.0459 no . . C49 H36 3.0591 no . . C49 H42 2.7243 no . . C49 H48 2.6048 no . . C49 H51 3.2983 no . . C49 H53 3.3167 no . . C50 H36 2.8586 no . . C50 H42 3.2530 no . . C50 H48 3.3965 no . . C50 H52 3.2310 no . . C50 H54 3.2508 no . . C51 H53 3.1940 no . . C52 H50 3.2208 no . . C52 H54 3.2717 no . . C53 H48 3.4609 no . . C53 H51 3.1891 no . . C54 H42 3.3337 no . . C54 H48 2.6257 no . . C54 H50 3.2446 no . . C54 H52 3.2879 no . . C55 H57 3.2797 no . . C55 H59 3.3203 no . . C55 H62 3.4960 no . . C55 H66 3.4024 no . . C55 H68 2.7301 no . . C55 H74 2.8776 no . . C56 H58 3.2275 no . . C56 H60 3.2010 no . . C56 H62 3.4635 no . . C56 H68 2.7113 no . . C57 H59 3.2393 no . . C58 H56 3.2116 no . . C58 H60 3.2475 no . . C59 H57 3.2358 no . . C60 H56 3.2013 no . . C60 H58 3.2636 no . . C60 H66 3.5788 no . . C60 H74 2.9519 no . . C61 H56 3.2896 no . . C61 H63 3.2805 no . . C61 H65 3.3070 no . . C61 H72 2.8040 no . . C61 H78 2.8008 no . . C62 H56 3.3057 no . . C62 H64 3.2467 no . . C62 H66 3.1927 no . . C62 H72 2.7531 no . . C63 H65 3.2244 no . . C64 H62 3.2372 no . . C64 H66 3.2038 no . . C65 H63 3.2185 no . . C65 H78 3.5584 no . . C66 H62 3.1988 no . . C66 H64 3.2196 no . . C66 H78 2.6040 no . . C67 H56 2.8632 no . . C67 H62 2.6824 no . . C67 H69 3.2568 no . . C67 H71 3.2815 no . . C67 H74 3.0892 no . . C68 H56 2.8924 no . . C68 H70 3.2493 no . . C68 H72 3.2159 no . . C68 H74 3.0722 no . . C69 H71 3.1921 no . . C70 H68 3.2303 no . . C70 H72 3.2523 no . . C71 H69 3.1920 no . . C72 H62 2.7372 no . . C72 H68 3.2197 no . . C72 H70 3.2673 no . . C73 H60 2.7368 no . . C73 H66 2.9375 no . . C73 H72 3.3200 no . . C73 H75 3.2952 no . . C73 H77 3.2693 no . . C74 H60 2.8264 no . . C74 H68 3.4655 no . . C74 H76 3.2394 no . . C74 H78 3.2039 no . . C75 H77 3.2289 no . . C76 H74 3.2283 no . . C76 H78 3.2196 no . . C77 H75 3.2277 no . . C78 H66 2.8102 no . . C78 H72 3.5708 no . . C78 H74 3.1990 no . . C78 H76 3.2370 no . . B1 H32 2.8338 no . . B1 H36 2.7620 no . . B1 H38 2.9011 no . . B1 H42 2.7276 no . . B1 H44 2.7705 no . . B1 H48 2.8289 no . . B1 H50 2.8916 no . . B1 H54 2.7187 no . . B2 H56 2.7678 no . . B2 H60 2.7698 no . . B2 H62 2.7804 no . . B2 H66 2.8016 no . . B2 H68 2.8318 no . . B2 H72 2.8107 no . . B2 H74 2.7161 no . . B2 H78 2.8683 no . . H2 H3 2.4741 no . . H2 H5A 2.8244 no . . H2 H5B 2.6101 no . . H3 H4B 3.0121 no . . H3 H4C 2.6522 no . . H4A H10B 3.5834 no . . H4A H15B 3.5216 no . . H4A H16A 2.6437 no . . H4C H16A 3.5467 no . . H5A H6A 2.3192 no . . H5A H6B 2.3153 no . . H5B H6A 2.8346 no . . H5B H6B 2.3099 no . . H5B H8 3.2539 no . . H6A H30A 3.1498 no . . H6B H8 2.7128 no . . H8 H9 2.4661 no . . H9 H10A 2.9550 no . . H9 H10C 2.7978 no . . H10B H16A 2.6470 no . . H10B H16B 3.5345 no . . H10C H16A 3.5663 no . . H12 H13 2.4885 no . . H12 H15A 2.6567 no . . H12 H15B 2.7223 no . . H13 H14A 2.8996 no . . H13 H14B 2.6924 no . . H14C H25B 2.8563 no . . H15A H16A 2.8481 no . . H15A H16B 2.3400 no . . H15A H18 3.3153 no . . H15B H16A 2.3482 no . . H15B H16B 2.3135 no . . H16B H18 2.6364 no . . H18 H19 2.4684 no . . H19 H20B 3.0486 no . . H19 H20C 2.7559 no . . H22 H23 2.4464 no . . H22 H25A 2.7027 no . . H22 H26A 3.2170 no . . H23 H24A 3.1089 no . . H23 H24C 2.6788 no . . H25A H26A 2.3002 no . . H25A H26B 2.2783 no . . H25B H26A 2.8163 no . . H25B H26B 2.3053 no . . H26A H28 2.6524 no . . H26B H28 2.8193 no . . H28 H29 2.4499 no . . H29 H30B 2.9295 no . . H29 H30C 2.7109 no . . H32 H33 2.2936 no . . H32 H38 3.5736 no . . H32 H42 3.1230 no . . H32 H44 3.2264 no . . H33 H34 2.3328 no . . H34 H35 2.3130 no . . H35 H36 2.3303 no . . H36 H48 3.4417 no . . H36 H50 2.3266 no . . H38 H39 2.3218 no . . H38 H44 2.3206 no . . H39 H40 2.3189 no . . H40 H41 2.3043 no . . H41 H42 2.3651 no . . H42 H50 3.4328 no . . H42 H54 3.5702 no . . H44 H45 2.3050 no . . H45 H46 2.3507 no . . H46 H47 2.3070 no . . H47 H48 2.3189 no . . H48 H54 2.6826 no . . H50 H51 2.3027 no . . H51 H52 2.2717 no . . H52 H53 2.3185 no . . H53 H54 2.3858 no . . H56 H57 2.2743 no . . H56 H62 2.8695 no . . H56 H68 2.5838 no . . H57 H58 2.3116 no . . H58 H59 2.3637 no . . H59 H60 2.3313 no . . H60 H66 3.2618 no . . H60 H74 2.7305 no . . H62 H63 2.3288 no . . H62 H72 2.5708 no . . H63 H64 2.3227 no . . H64 H65 2.3021 no . . H65 H66 2.3258 no . . H66 H78 2.3397 no . . H68 H69 2.2935 no . . H68 H74 2.8154 no . . H69 H70 2.2891 no . . H70 H71 2.3568 no . . H71 H72 2.3053 no . . H72 H78 3.3679 no . . H74 H75 2.2919 no . . H75 H76 2.3503 no . . H76 H77 2.3197 no . . H77 H78 2.2952 no . . Cl1 H24A 3.2683 no . 2_666 Cl1 H30B 2.8004 no . 2_666 Cl1 H36 3.3976 no . 2_656 Cl1 H70 3.2424 no . . Cl2 H24A 3.4926 no . 2_666 Cl2 H59 3.2102 no . 2_656 Cl3 H6B 3.2940 no . 1_545 Cl3 H30B 3.1823 no . 1_545 Cl3 H34 3.4637 no . 2_655 Cl3 H35 3.3800 no . 2_655 Cl3 H69 3.4070 no . 2_656 Cl3 H70 3.4207 no . 2_656 Cl3 H80A 3.5013 no . 2_655 Cl3 H80B 2.5222 no . 2_655 Cl4 H19 3.3987 no . . Cl4 H30C 3.1089 no . 2_665 Cl4 H35 3.3810 no . 2_655 Cl4 H51 3.4860 no . . Cl4 H76 3.3484 no . . S1 H23 2.9573 no . 2_666 S1 H24C 3.0801 no . 2_666 S2 H19 3.0263 no . 2_665 S2 H20C 3.4028 no . 2_665 N1 H22 3.5910 no . 2_666 N2 H22 3.4511 no . 2_666 N2 H23 2.8450 no . 2_666 N2 H53 3.5055 no . 1_655 N7 H38 3.3939 no . 1_655 N8 H20C 2.9740 no . 2_665 N9 H72 3.0209 no . . N10 H24B 3.4016 no . 2_666 N10 H24C 2.8955 no . 2_666 N11 H39 3.2328 no . 2_565 N12 H18 3.5398 no . 2_665 N12 H19 3.1585 no . 2_665 C1 H23 3.1313 no . 2_666 C2 H22 3.0753 no . 2_666 C2 H62 3.1145 no . 2_666 C2 H63 3.1205 no . 2_666 C3 H22 2.9581 no . 2_666 C3 H23 3.3853 no . 2_666 C3 H53 3.5228 no . 1_655 C3 H63 3.3353 no . 2_666 C4 H23 3.0592 no . 2_666 C5 H33 3.5672 no . 2_665 C6 H70 3.2878 no . 2_666 C8 H42 3.2665 no . 2_665 C8 H50 3.0366 no . 2_665 C8 H80A 3.0735 no . 2_665 C9 H42 3.1139 no . 2_665 C9 H50 3.1450 no . 2_665 C9 H80A 3.5729 no . 2_665 C10 H20C 3.4587 no . 2_665 C10 H54 3.3059 no . 1_655 C12 H68 3.1952 no . 2_656 C12 H74 3.2117 no . 2_656 C13 H74 2.8083 no . 2_656 C14 H24C 3.5762 no . 2_666 C14 H71 3.5006 no . . C14 H72 3.2771 no . . C15 H47 3.5939 no . 1_655 C16 H38 3.5046 no . 1_655 C16 H54 3.5524 no . 1_655 C17 H20C 3.4529 no . 2_665 C18 H38 2.9529 no . 1_655 C18 H39 3.5278 no . 1_655 C19 H20C 3.3216 no . 2_665 C19 H30C 3.3077 no . 2_665 C20 H10A 3.1225 no . 2_665 C20 H20C 3.1472 no . 2_665 C20 H39 2.8849 no . 2_565 C20 H40 3.3984 no . 2_565 C20 H77 3.2886 no . . C21 H24C 3.2827 no . 2_666 C22 H71 3.5740 no . . C22 H72 3.0195 no . . C23 H4B 3.2851 no . 2_666 C23 H24B 3.3424 no . 2_666 C23 H24C 3.3943 no . 2_666 C24 H14A 3.3325 no . 2_666 C24 H24B 3.5360 no . 2_666 C24 H24C 3.0522 no . 2_666 C24 H71 2.6307 no . 2_666 C25 H72 3.1617 no . . C25 H78 3.2819 no . . C26 H39 3.3523 no . 2_565 C26 H64 3.5252 no . . C27 H39 3.5844 no . 2_565 C28 H38 3.2856 no . 2_565 C28 H44 3.0137 no . 2_565 C29 H18 3.1057 no . 2_665 C29 H35 3.5898 no . 1_565 C29 H36 3.1772 no . 1_565 C29 H44 3.5093 no . 2_565 C29 H45 3.4689 no . 2_565 C30 H19 3.0603 no . 2_665 C30 H35 3.1522 no . 1_565 C30 H80B 3.2960 no . 2_665 C31 H8 2.7896 no . 2_665 C31 H29 3.5413 no . 1_545 C31 H45 3.3151 no . 2_555 C32 H8 2.8446 no . 2_665 C32 H45 3.1561 no . 2_555 C32 H46 3.4976 no . 2_555 C32 H64 3.5400 no . 2_565 C32 H65 3.4138 no . 2_565 C33 H5B 3.1962 no . 2_665 C33 H6B 3.3163 no . 2_665 C33 H8 3.0568 no . 2_665 C33 H45 3.2115 no . 2_555 C33 H46 3.0354 no . 2_555 C33 H64 3.1832 no . 2_565 C34 H6B 3.0750 no . 2_665 C34 H8 3.1757 no . 2_665 C34 H45 3.3636 no . 2_555 C35 H8 3.1137 no . 2_665 C35 H29 2.8715 no . 1_545 C35 H30C 3.2691 no . 1_545 C35 H45 3.4782 no . 2_555 C35 H80A 3.3316 no . . C35 H80B 3.4775 no . 2_655 C36 H8 2.9435 no . 2_665 C36 H29 2.6606 no . 1_545 C36 H45 3.4000 no . 2_555 C36 H80A 3.4934 no . . C37 H10C 2.9477 no . 1_455 C38 H10A 3.3144 no . 1_455 C38 H10C 2.9926 no . 1_455 C38 H16B 3.4376 no . 1_455 C38 H18 3.4230 no . 1_455 C38 H26B 3.1111 no . 2_565 C38 H28 3.5250 no . 2_565 C39 H10A 2.7790 no . 1_455 C39 H10C 3.0918 no . 1_455 C39 H20A 3.2637 no . 2_565 C39 H20B 3.3102 no . 2_565 C39 H20C 3.4546 no . 2_565 C39 H26B 2.6406 no . 2_565 C40 H10A 2.8171 no . 1_455 C40 H10C 3.1413 no . 1_455 C40 H20B 3.2125 no . 2_565 C40 H26B 2.9330 no . 2_565 C40 H65 3.4167 no . 2_565 C40 H78 3.3543 no . 2_565 C41 H9 3.4207 no . 1_455 C41 H10A 3.3193 no . 1_455 C41 H10C 3.0414 no . 1_455 C41 H65 2.9230 no . 2_565 C41 H66 3.4223 no . 2_565 C42 H10C 2.8969 no . 1_455 C42 H65 3.2711 no . 2_565 C43 H16B 2.9425 no . 1_455 C44 H16B 3.1133 no . 1_455 C44 H18 3.3601 no . 1_455 C44 H28 3.4818 no . 1_545 C44 H28 3.2673 no . 2_565 C44 H44 3.4584 no . 2_555 C44 H45 3.1601 no . 2_555 C45 H16B 3.2331 no . 1_455 C45 H18 3.2028 no . 1_455 C45 H28 2.9346 no . 1_545 C45 H29 3.5426 no . 2_565 C45 H44 3.0479 no . 2_555 C46 H15A 3.0535 no . 1_455 C46 H15B 3.4316 no . 1_455 C46 H16B 3.1906 no . 1_455 C46 H28 2.8594 no . 1_545 C46 H57 3.2245 no . 2_556 C47 H15A 3.3118 no . 1_455 C47 H15B 3.0176 no . 1_455 C47 H16B 3.0410 no . 1_455 C47 H28 3.3279 no . 1_545 C47 H57 3.2083 no . 2_556 C48 H15B 3.5336 no . 1_455 C48 H16B 2.8746 no . 1_455 C49 H9 3.5304 no . 2_665 C49 H79B 3.5547 no . 2_656 C50 H8 3.2212 no . 2_665 C50 H9 2.8212 no . 2_665 C50 H79B 3.1619 no . 2_656 C50 H80A 3.5290 no . . C51 H9 3.0541 no . 2_665 C51 H41 3.3027 no . 2_565 C51 H79B 2.8612 no . 2_656 C52 H41 2.9387 no . 2_565 C52 H60 3.0511 no . . C52 H66 3.0642 no . . C52 H79B 2.8954 no . 2_656 C53 H41 3.3255 no . 2_565 C53 H60 3.4014 no . . C53 H66 3.5115 no . . C53 H79B 3.2844 no . 2_656 C54 H10C 3.1502 no . 1_455 C54 H79B 3.5679 no . 2_656 C55 H3 3.0463 no . 1_455 C55 H12 2.9555 no . 2_656 C56 H3 2.8791 no . 1_455 C56 H12 2.9510 no . 2_656 C56 H63 2.9322 no . 2_566 C56 H64 3.5333 no . 2_566 C57 H3 2.7406 no . 1_455 C57 H12 2.9338 no . 2_656 C57 H15B 3.5904 no . 2_656 C57 H46 3.4212 no . 2_556 C57 H47 3.2140 no . 2_556 C57 H63 3.3365 no . 2_566 C58 H3 2.7163 no . 1_455 C58 H4C 3.4386 no . 1_455 C58 H12 2.8865 no . 2_656 C58 H15B 3.2920 no . 2_656 C58 H47 3.2876 no . 2_556 C59 H3 2.8049 no . 1_455 C59 H4C 3.1079 no . 1_455 C59 H12 2.8661 no . 2_656 C60 H3 2.9434 no . 1_455 C60 H12 2.8645 no . 2_656 C60 H52 3.3056 no . . C61 H2 3.2177 no . 1_455 C61 H25A 2.8323 no . . C62 H2 3.1062 no . 1_455 C62 H2 3.1674 no . 2_666 C62 H22 3.1599 no . . C62 H25A 2.8527 no . . C62 H63 3.0573 no . 2_566 C63 H2 2.9317 no . 1_455 C63 H2 3.2060 no . 2_666 C63 H22 2.9393 no . . C63 H25A 2.9043 no . . C63 H26A 3.4986 no . . C63 H56 3.1660 no . 2_566 C63 H62 3.1267 no . 2_566 C63 H63 3.4383 no . 2_566 C64 H2 2.8190 no . 1_455 C64 H5B 3.1274 no . 1_455 C64 H25A 2.9124 no . . C64 H26A 3.0052 no . . C64 H26B 3.3291 no . . C64 H33 3.2530 no . 2_565 C64 H56 3.2819 no . 2_566 C65 H2 2.8279 no . 1_455 C65 H5B 3.1249 no . 1_455 C65 H25A 2.9291 no . . C65 H26A 3.4669 no . . C65 H26B 3.1314 no . . C65 H32 3.4165 no . 2_565 C65 H41 3.5376 no . 2_565 C66 H2 2.9844 no . 1_455 C66 H25A 2.8776 no . . C66 H41 3.5617 no . 2_565 C66 H52 3.2537 no . . C67 H5A 3.2702 no . 2_666 C67 H14B 3.3225 no . . C68 H5A 3.2649 no . 2_666 C68 H12 3.5537 no . 2_656 C68 H75 3.3351 no . 2_656 C69 H5A 3.0419 no . 2_666 C69 H6B 3.4132 no . 2_666 C69 H75 3.0621 no . 2_656 C69 H76 3.4408 no . 2_656 C70 H5A 2.7611 no . 2_666 C70 H6A 3.0289 no . 2_666 C70 H6B 3.2198 no . 2_666 C70 H24A 3.5186 no . 2_666 C71 H5A 2.6593 no . 2_666 C71 H6A 3.3912 no . 2_666 C71 H14A 2.9094 no . . C71 H14B 3.2675 no . . C71 H24A 3.2012 no . 2_666 C71 H24B 3.2613 no . 2_666 C71 H24C 3.4577 no . 2_666 C72 H5A 2.9289 no . 2_666 C72 H14A 3.1641 no . . C72 H14B 2.8686 no . . C72 H25A 3.5532 no . . C73 H14B 2.9335 no . . C73 H52 3.1064 no . . C74 H13 2.8423 no . 2_656 C74 H14B 3.2209 no . . C74 H79A 3.5976 no . 2_656 C75 H13 3.5335 no . . C75 H13 3.1313 no . 2_656 C75 H14B 3.3834 no . . C75 H69 3.5470 no . 2_656 C75 H79A 3.2687 no . 2_656 C76 H14B 3.2676 no . . C76 H51 3.5306 no . . C76 H69 3.4253 no . 2_656 C77 H14B 2.9263 no . . C77 H14C 3.5066 no . . C77 H20B 3.5077 no . . C77 H40 3.2417 no . 2_565 C77 H51 3.3263 no . . C77 H52 3.4415 no . . C78 H14B 2.7465 no . . C78 H14C 3.4776 no . . C78 H25A 3.5952 no . . C78 H25B 3.5830 no . . C78 H40 3.1829 no . 2_565 C78 H52 2.9656 no . . C79 H48 3.4652 no . 2_656 C80 H30C 3.3518 no . 2_665 C80 H35 3.1342 no . 2_655 C80 H50 3.5321 no . . C80 H80B 2.9890 no . 2_655 H2 C61 3.2177 no . 1_655 H2 C62 3.1062 no . 1_655 H2 C62 3.1674 no . 2_666 H2 C63 2.9317 no . 1_655 H2 C63 3.2060 no . 2_666 H2 C64 2.8190 no . 1_655 H2 C65 2.8279 no . 1_655 H2 C66 2.9844 no . 1_655 H2 H22 3.3109 no . 2_666 H2 H62 2.5125 no . 2_666 H2 H63 3.4400 no . 1_655 H2 H63 2.6175 no . 2_666 H2 H64 3.3119 no . 1_655 H2 H65 3.2982 no . 1_655 H2 H66 3.4965 no . 1_655 H3 C55 3.0463 no . 1_655 H3 C56 2.8791 no . 1_655 H3 C57 2.7406 no . 1_655 H3 C58 2.7163 no . 1_655 H3 C59 2.8049 no . 1_655 H3 C60 2.9434 no . 1_655 H3 H22 3.0904 no . 2_666 H3 H56 3.4419 no . 1_655 H3 H57 3.2529 no . 1_655 H3 H58 3.2316 no . 1_655 H3 H59 3.3398 no . 1_655 H3 H60 3.5402 no . 1_655 H3 H63 3.0484 no . 2_666 H4A H23 3.4741 no . 2_666 H4B C23 3.2851 no . 2_666 H4B H23 2.4772 no . 2_666 H4B H58 3.5852 no . 1_655 H4C C58 3.4386 no . 1_655 H4C C59 3.1079 no . 1_655 H4C H53 3.1455 no . 1_655 H4C H58 3.4318 no . 1_655 H4C H59 2.8277 no . 1_655 H5A C67 3.2702 no . 2_666 H5A C68 3.2649 no . 2_666 H5A C69 3.0419 no . 2_666 H5A C70 2.7611 no . 2_666 H5A C71 2.6593 no . 2_666 H5A C72 2.9289 no . 2_666 H5A H62 3.0936 no . 2_666 H5A H70 3.2047 no . 2_666 H5A H71 3.0328 no . 2_666 H5A H72 3.4360 no . 2_666 H5B C33 3.1962 no . 2_665 H5B C64 3.1274 no . 1_655 H5B C65 3.1249 no . 1_655 H5B H33 2.8039 no . 2_665 H5B H64 2.9185 no . 1_655 H5B H65 2.8920 no . 1_655 H6A C70 3.0289 no . 2_666 H6A C71 3.3912 no . 2_666 H6A H70 2.7259 no . 2_666 H6A H71 3.3432 no . 2_666 H6B Cl3 3.2940 no . 1_565 H6B C33 3.3163 no . 2_665 H6B C34 3.0750 no . 2_665 H6B C69 3.4132 no . 2_666 H6B C70 3.2198 no . 2_666 H6B H33 3.3787 no . 2_665 H6B H34 2.9625 no . 2_665 H6B H69 3.3973 no . 2_666 H6B H70 3.0743 no . 2_666 H8 C31 2.7896 no . 2_665 H8 C32 2.8446 no . 2_665 H8 C33 3.0568 no . 2_665 H8 C34 3.1757 no . 2_665 H8 C35 3.1137 no . 2_665 H8 C36 2.9435 no . 2_665 H8 C50 3.2212 no . 2_665 H8 H32 3.3307 no . 2_665 H8 H36 3.4940 no . 2_665 H8 H42 3.0566 no . 2_665 H8 H50 2.5394 no . 2_665 H8 H80A 2.8851 no . 2_665 H9 C41 3.4207 no . 1_655 H9 C49 3.5304 no . 2_665 H9 C50 2.8212 no . 2_665 H9 C51 3.0541 no . 2_665 H9 H41 3.1980 no . 1_655 H9 H42 2.7343 no . 2_665 H9 H50 2.7521 no . 2_665 H9 H51 3.0999 no . 2_665 H10A C20 3.1225 no . 2_665 H10A C38 3.3144 no . 1_655 H10A C39 2.7790 no . 1_655 H10A C40 2.8171 no . 1_655 H10A C41 3.3193 no . 1_655 H10A H20B 2.7293 no . 2_665 H10A H20C 2.6537 no . 2_665 H10A H39 2.9791 no . 1_655 H10A H40 3.0686 no . 1_655 H10B H20C 3.4318 no . 2_665 H10B H54 3.2114 no . 1_655 H10C C37 2.9477 no . 1_655 H10C C38 2.9926 no . 1_655 H10C C39 3.0918 no . 1_655 H10C C40 3.1413 no . 1_655 H10C C41 3.0414 no . 1_655 H10C C42 2.8969 no . 1_655 H10C C54 3.1502 no . 1_655 H10C H38 3.5131 no . 1_655 H10C H41 3.5957 no . 1_655 H10C H42 3.3538 no . 1_655 H10C H54 2.5661 no . 1_655 H12 C55 2.9555 no . 2_656 H12 C56 2.9510 no . 2_656 H12 C57 2.9338 no . 2_656 H12 C58 2.8865 no . 2_656 H12 C59 2.8661 no . 2_656 H12 C60 2.8645 no . 2_656 H12 C68 3.5537 no . 2_656 H12 H56 3.5303 no . 2_656 H12 H57 3.5012 no . 2_656 H12 H58 3.4215 no . 2_656 H12 H59 3.4103 no . 2_656 H12 H60 3.3993 no . 2_656 H12 H68 2.6371 no . 2_656 H12 H74 2.9653 no . 2_656 H13 C74 2.8423 no . 2_656 H13 C75 3.5335 no . . H13 C75 3.1313 no . 2_656 H13 H74 2.0830 no . 2_656 H13 H75 3.5282 no . . H13 H75 2.7177 no . 2_656 H13 H79A 3.3294 no . . H14A C24 3.3325 no . 2_666 H14A C71 2.9094 no . . H14A C72 3.1641 no . . H14A H24A 2.9938 no . 2_666 H14A H24C 2.7878 no . 2_666 H14A H71 2.7718 no . . H14A H72 3.1830 no . . H14B C67 3.3225 no . . H14B C71 3.2675 no . . H14B C72 2.8686 no . . H14B C73 2.9335 no . . H14B C74 3.2209 no . . H14B C75 3.3834 no . . H14B C76 3.2676 no . . H14B C77 2.9263 no . . H14B C78 2.7465 no . . H14B H71 3.5153 no . . H14B H72 2.8511 no . . H14B H77 3.3628 no . . H14B H78 3.1127 no . . H14C C77 3.5066 no . . H14C C78 3.4776 no . . H14C H24C 3.5094 no . 2_666 H14C H72 3.2591 no . . H14C H77 3.5175 no . . H14C H78 3.4789 no . . H15A C46 3.0535 no . 1_655 H15A C47 3.3118 no . 1_655 H15A H46 2.9753 no . 1_655 H15A H47 3.4537 no . 1_655 H15B C46 3.4316 no . 1_655 H15B C47 3.0176 no . 1_655 H15B C48 3.5336 no . 1_655 H15B C57 3.5904 no . 2_656 H15B C58 3.2920 no . 2_656 H15B H46 3.5618 no . 1_655 H15B H47 2.9017 no . 1_655 H15B H57 3.5836 no . 2_656 H15B H58 3.0498 no . 2_656 H16A H54 3.1087 no . 1_655 H16B C38 3.4376 no . 1_655 H16B C43 2.9425 no . 1_655 H16B C44 3.1133 no . 1_655 H16B C45 3.2331 no . 1_655 H16B C46 3.1906 no . 1_655 H16B C47 3.0410 no . 1_655 H16B C48 2.8746 no . 1_655 H16B H38 2.8117 no . 1_655 H16B H47 3.5800 no . 1_655 H16B H48 3.3134 no . 1_655 H16B H54 3.0409 no . 1_655 H18 N12 3.5398 no . 2_665 H18 C29 3.1057 no . 2_665 H18 C38 3.4230 no . 1_655 H18 C44 3.3601 no . 1_655 H18 C45 3.2028 no . 1_655 H18 H29 3.0112 no . 2_665 H18 H30C 3.4799 no . 2_665 H18 H38 2.5557 no . 1_655 H18 H39 3.5509 no . 1_655 H18 H44 3.4013 no . 1_655 H18 H45 3.1083 no . 1_655 H19 Cl4 3.3987 no . . H19 S2 3.0263 no . 2_665 H19 N12 3.1585 no . 2_665 H19 C30 3.0603 no . 2_665 H19 H20A 3.4796 no . 2_665 H19 H20C 3.5783 no . 2_665 H19 H30A 3.0523 no . 2_665 H19 H30C 2.5799 no . 2_665 H20A C39 3.2637 no . 2_565 H20A H19 3.4796 no . 2_665 H20A H20C 3.2432 no . 2_665 H20A H39 2.4559 no . 2_565 H20A H40 3.3064 no . 2_565 H20A H77 3.3602 no . . H20B C39 3.3102 no . 2_565 H20B C40 3.2125 no . 2_565 H20B C77 3.5077 no . . H20B H10A 2.7293 no . 2_665 H20B H39 2.8732 no . 2_565 H20B H40 2.7048 no . 2_565 H20B H77 2.5624 no . . H20C S2 3.4028 no . 2_665 H20C N8 2.9740 no . 2_665 H20C C10 3.4587 no . 2_665 H20C C17 3.4529 no . 2_665 H20C C19 3.3216 no . 2_665 H20C C20 3.1472 no . 2_665 H20C C39 3.4546 no . 2_565 H20C H10A 2.6537 no . 2_665 H20C H10B 3.4318 no . 2_665 H20C H19 3.5783 no . 2_665 H20C H20A 3.2432 no . 2_665 H20C H20C 2.7346 no . 2_665 H20C H39 2.8492 no . 2_565 H22 N1 3.5910 no . 2_666 H22 N2 3.4511 no . 2_666 H22 C2 3.0753 no . 2_666 H22 C3 2.9581 no . 2_666 H22 C62 3.1599 no . . H22 C63 2.9393 no . . H22 H2 3.3109 no . 2_666 H22 H3 3.0904 no . 2_666 H22 H62 3.1057 no . . H22 H63 2.7243 no . . H22 H72 2.9387 no . . H23 S1 2.9573 no . 2_666 H23 N2 2.8450 no . 2_666 H23 C1 3.1313 no . 2_666 H23 C3 3.3853 no . 2_666 H23 C4 3.0592 no . 2_666 H23 H4A 3.4741 no . 2_666 H23 H4B 2.4772 no . 2_666 H23 H24B 3.2542 no . 2_666 H24A Cl1 3.2683 no . 2_666 H24A Cl2 3.4926 no . 2_666 H24A C70 3.5186 no . 2_666 H24A C71 3.2012 no . 2_666 H24A H14A 2.9938 no . 2_666 H24A H70 3.1515 no . 2_666 H24A H71 2.5015 no . 2_666 H24B N10 3.4016 no . 2_666 H24B C23 3.3424 no . 2_666 H24B C24 3.5360 no . 2_666 H24B C71 3.2613 no . 2_666 H24B H23 3.2542 no . 2_666 H24B H24C 2.9380 no . 2_666 H24B H71 2.3520 no . 2_666 H24C S1 3.0801 no . 2_666 H24C N10 2.8955 no . 2_666 H24C C14 3.5762 no . 2_666 H24C C21 3.2827 no . 2_666 H24C C23 3.3943 no . 2_666 H24C C24 3.0522 no . 2_666 H24C C71 3.4577 no . 2_666 H24C H14A 2.7878 no . 2_666 H24C H14C 3.5094 no . 2_666 H24C H24B 2.9380 no . 2_666 H24C H24C 2.8295 no . 2_666 H24C H71 2.5983 no . 2_666 H25A C61 2.8323 no . . H25A C62 2.8527 no . . H25A C63 2.9043 no . . H25A C64 2.9124 no . . H25A C65 2.9291 no . . H25A C66 2.8776 no . . H25A C72 3.5532 no . . H25A C78 3.5952 no . . H25A H62 3.4150 no . . H25A H63 3.4794 no . . H25A H64 3.4581 no . . H25A H65 3.5076 no . . H25A H66 3.4578 no . . H25A H72 2.6285 no . . H25A H78 2.7864 no . . H25B C78 3.5830 no . . H25B H39 3.4176 no . 2_565 H25B H40 3.4432 no . 2_565 H25B H72 3.3304 no . . H25B H78 2.8519 no . . H26A C63 3.4986 no . . H26A C64 3.0052 no . . H26A C65 3.4669 no . . H26A H32 3.5741 no . 2_565 H26A H46 3.4845 no . 1_565 H26A H57 3.5609 no . 2_566 H26A H64 2.8586 no . . H26B C38 3.1111 no . 2_565 H26B C39 2.6406 no . 2_565 H26B C40 2.9330 no . 2_565 H26B C64 3.3291 no . . H26B C65 3.1314 no . . H26B H32 3.1380 no . 2_565 H26B H38 3.4653 no . 2_565 H26B H39 2.7423 no . 2_565 H26B H40 3.1797 no . 2_565 H26B H64 3.3806 no . . H26B H65 3.0806 no . . H28 C38 3.5250 no . 2_565 H28 C44 3.4818 no . 1_565 H28 C44 3.2673 no . 2_565 H28 C45 2.9346 no . 1_565 H28 C46 2.8594 no . 1_565 H28 C47 3.3279 no . 1_565 H28 H32 3.4091 no . 2_565 H28 H38 3.1565 no . 2_565 H28 H44 2.3679 no . 2_565 H28 H45 3.1672 no . 1_565 H28 H45 3.5216 no . 2_565 H28 H46 3.0584 no . 1_565 H29 C31 3.5413 no . 1_565 H29 C35 2.8715 no . 1_565 H29 C36 2.6606 no . 1_565 H29 C45 3.5426 no . 2_565 H29 H18 3.0112 no . 2_665 H29 H35 2.8971 no . 1_565 H29 H36 2.4688 no . 1_565 H29 H44 3.4072 no . 2_565 H29 H45 2.7879 no . 2_565 H30A H19 3.0523 no . 2_665 H30A H80B 3.5141 no . 2_665 H30B Cl1 2.8004 no . 2_666 H30B Cl3 3.1823 no . 1_565 H30B H35 3.0067 no . 1_565 H30B H36 3.2064 no . 1_565 H30B H80B 3.1563 no . 2_665 H30C Cl4 3.1089 no . 2_665 H30C C19 3.3077 no . 2_665 H30C C35 3.2691 no . 1_565 H30C C80 3.3518 no . 2_665 H30C H18 3.4799 no . 2_665 H30C H19 2.5799 no . 2_665 H30C H35 2.4997 no . 1_565 H30C H80B 2.7280 no . 2_665 H32 C65 3.4165 no . 2_565 H32 H8 3.3307 no . 2_665 H32 H26A 3.5741 no . 2_565 H32 H26B 3.1380 no . 2_565 H32 H28 3.4091 no . 2_565 H32 H45 3.5583 no . 2_555 H32 H46 3.5636 no . 2_555 H32 H64 3.0845 no . 2_565 H32 H65 2.7238 no . 2_565 H33 C5 3.5672 no . 2_665 H33 C64 3.2530 no . 2_565 H33 H5B 2.8039 no . 2_665 H33 H6B 3.3787 no . 2_665 H33 H46 2.7908 no . 2_555 H33 H56 3.4503 no . 1_554 H33 H64 2.3832 no . 2_565 H33 H65 3.4452 no . 2_565 H34 Cl3 3.4637 no . 2_655 H34 H6B 2.9625 no . 2_665 H34 H69 3.0504 no . 1_554 H35 Cl3 3.3800 no . 2_655 H35 Cl4 3.3810 no . 2_655 H35 C29 3.5898 no . 1_545 H35 C30 3.1522 no . 1_545 H35 C80 3.1342 no . 2_655 H35 H29 2.8971 no . 1_545 H35 H30B 3.0067 no . 1_545 H35 H30C 2.4997 no . 1_545 H35 H80A 3.1218 no . . H35 H80B 2.5833 no . 2_655 H36 Cl1 3.3976 no . 2_656 H36 C29 3.1772 no . 1_545 H36 H8 3.4940 no . 2_665 H36 H29 2.4688 no . 1_545 H36 H30B 3.2064 no . 1_545 H36 H80A 3.4485 no . . H38 N7 3.3939 no . 1_455 H38 C16 3.5046 no . 1_455 H38 C18 2.9529 no . 1_455 H38 C28 3.2856 no . 2_565 H38 H10C 3.5131 no . 1_455 H38 H16B 2.8117 no . 1_455 H38 H18 2.5557 no . 1_455 H38 H26B 3.4653 no . 2_565 H38 H28 3.1565 no . 2_565 H39 N11 3.2328 no . 2_565 H39 C18 3.5278 no . 1_455 H39 C20 2.8849 no . 2_565 H39 C26 3.3523 no . 2_565 H39 C27 3.5844 no . 2_565 H39 H10A 2.9791 no . 1_455 H39 H18 3.5509 no . 1_455 H39 H20A 2.4559 no . 2_565 H39 H20B 2.8732 no . 2_565 H39 H20C 2.8492 no . 2_565 H39 H25B 3.4176 no . 2_565 H39 H26B 2.7423 no . 2_565 H40 C20 3.3984 no . 2_565 H40 C77 3.2417 no . 2_565 H40 C78 3.1829 no . 2_565 H40 H10A 3.0686 no . 1_455 H40 H20A 3.3064 no . 2_565 H40 H20B 2.7048 no . 2_565 H40 H25B 3.4432 no . 2_565 H40 H26B 3.1797 no . 2_565 H40 H66 3.3379 no . 2_565 H40 H77 2.7337 no . 2_565 H40 H78 2.5856 no . 2_565 H41 C51 3.3027 no . 2_565 H41 C52 2.9387 no . 2_565 H41 C53 3.3255 no . 2_565 H41 C65 3.5376 no . 2_565 H41 C66 3.5617 no . 2_565 H41 H9 3.1980 no . 1_455 H41 H10C 3.5957 no . 1_455 H41 H51 3.5000 no . 2_565 H41 H52 2.9667 no . 2_565 H41 H53 3.5474 no . 2_565 H41 H65 2.9071 no . 2_565 H41 H66 2.9323 no . 2_565 H42 C8 3.2665 no . 2_665 H42 C9 3.1139 no . 2_665 H42 H8 3.0566 no . 2_665 H42 H9 2.7343 no . 2_665 H42 H10C 3.3538 no . 1_455 H42 H65 3.5048 no . 2_565 H44 C28 3.0137 no . 2_565 H44 C29 3.5093 no . 2_565 H44 C44 3.4584 no . 2_555 H44 C45 3.0479 no . 2_555 H44 H18 3.4013 no . 1_455 H44 H28 2.3679 no . 2_565 H44 H29 3.4072 no . 2_565 H44 H44 3.3484 no . 2_555 H44 H45 2.6805 no . 2_555 H45 C29 3.4689 no . 2_565 H45 C31 3.3151 no . 2_555 H45 C32 3.1561 no . 2_555 H45 C33 3.2115 no . 2_555 H45 C34 3.3636 no . 2_555 H45 C35 3.4782 no . 2_555 H45 C36 3.4000 no . 2_555 H45 C44 3.1601 no . 2_555 H45 H18 3.1083 no . 1_455 H45 H28 3.1672 no . 1_545 H45 H28 3.5216 no . 2_565 H45 H29 2.7879 no . 2_565 H45 H32 3.5583 no . 2_555 H45 H44 2.6805 no . 2_555 H46 C32 3.4976 no . 2_555 H46 C33 3.0354 no . 2_555 H46 C57 3.4212 no . 2_556 H46 H15A 2.9753 no . 1_455 H46 H15B 3.5618 no . 1_455 H46 H26A 3.4845 no . 1_545 H46 H28 3.0584 no . 1_545 H46 H32 3.5636 no . 2_555 H46 H33 2.7908 no . 2_555 H46 H57 2.6161 no . 2_556 H47 C15 3.5939 no . 1_455 H47 C57 3.2140 no . 2_556 H47 C58 3.2876 no . 2_556 H47 H15A 3.4537 no . 1_455 H47 H15B 2.9017 no . 1_455 H47 H16B 3.5800 no . 1_455 H47 H57 2.5751 no . 2_556 H47 H58 2.7360 no . 2_556 H48 C79 3.4652 no . 2_656 H48 H16B 3.3134 no . 1_455 H48 H79B 2.8815 no . 2_656 H50 C8 3.0366 no . 2_665 H50 C9 3.1450 no . 2_665 H50 C80 3.5321 no . . H50 H8 2.5394 no . 2_665 H50 H9 2.7521 no . 2_665 H50 H80A 2.6753 no . . H51 Cl4 3.4860 no . . H51 C76 3.5306 no . . H51 C77 3.3263 no . . H51 H9 3.0999 no . 2_665 H51 H41 3.5000 no . 2_565 H51 H77 3.3873 no . . H51 H79B 3.2131 no . 2_656 H51 H80A 3.5027 no . . H52 C60 3.3056 no . . H52 C66 3.2537 no . . H52 C73 3.1064 no . . H52 C77 3.4415 no . . H52 C78 2.9656 no . . H52 H41 2.9667 no . 2_565 H52 H60 2.4930 no . . H52 H66 2.3197 no . . H52 H78 3.0999 no . . H52 H79B 3.2112 no . 2_656 H53 N2 3.5055 no . 1_455 H53 C3 3.5228 no . 1_455 H53 H4C 3.1455 no . 1_455 H53 H41 3.5474 no . 2_565 H53 H60 3.2113 no . . H53 H66 3.2029 no . . H54 C10 3.3059 no . 1_455 H54 C16 3.5524 no . 1_455 H54 H10B 3.2114 no . 1_455 H54 H10C 2.5661 no . 1_455 H54 H16A 3.1087 no . 1_455 H54 H16B 3.0409 no . 1_455 H56 C63 3.1660 no . 2_566 H56 C64 3.2819 no . 2_566 H56 H3 3.4419 no . 1_455 H56 H12 3.5303 no . 2_656 H56 H33 3.4503 no . 1_556 H56 H63 2.5270 no . 2_566 H56 H64 2.7733 no . 2_566 H57 C46 3.2245 no . 2_556 H57 C47 3.2083 no . 2_556 H57 H3 3.2529 no . 1_455 H57 H12 3.5012 no . 2_656 H57 H15B 3.5836 no . 2_656 H57 H26A 3.5609 no . 2_566 H57 H46 2.6161 no . 2_556 H57 H47 2.5751 no . 2_556 H57 H63 3.2749 no . 2_566 H57 H64 3.2497 no . 2_566 H58 H3 3.2316 no . 1_455 H58 H4B 3.5852 no . 1_455 H58 H4C 3.4318 no . 1_455 H58 H12 3.4215 no . 2_656 H58 H15B 3.0498 no . 2_656 H58 H47 2.7360 no . 2_556 H59 Cl2 3.2102 no . 2_656 H59 H3 3.3398 no . 1_455 H59 H4C 2.8277 no . 1_455 H59 H12 3.4103 no . 2_656 H60 C52 3.0511 no . . H60 C53 3.4014 no . . H60 H3 3.5402 no . 1_455 H60 H12 3.3993 no . 2_656 H60 H52 2.4930 no . . H60 H53 3.2113 no . . H60 H79A 3.4104 no . 2_656 H60 H79B 3.1986 no . 2_656 H62 C2 3.1145 no . 2_666 H62 C63 3.1267 no . 2_566 H62 H2 2.5125 no . 2_666 H62 H5A 3.0936 no . 2_666 H62 H22 3.1057 no . . H62 H25A 3.4150 no . . H62 H63 2.8774 no . 2_566 H63 C2 3.1205 no . 2_666 H63 C3 3.3353 no . 2_666 H63 C56 2.9322 no . 2_566 H63 C57 3.3365 no . 2_566 H63 C62 3.0573 no . 2_566 H63 C63 3.4383 no . 2_566 H63 H2 3.4400 no . 1_455 H63 H2 2.6175 no . 2_666 H63 H3 3.0484 no . 2_666 H63 H22 2.7243 no . . H63 H25A 3.4794 no . . H63 H56 2.5270 no . 2_566 H63 H57 3.2749 no . 2_566 H63 H62 2.8774 no . 2_566 H63 H63 3.5405 no . 2_566 H64 C26 3.5252 no . . H64 C32 3.5400 no . 2_565 H64 C33 3.1832 no . 2_565 H64 C56 3.5333 no . 2_566 H64 H2 3.3119 no . 1_455 H64 H5B 2.9185 no . 1_455 H64 H25A 3.4581 no . . H64 H26A 2.8586 no . . H64 H26B 3.3806 no . . H64 H32 3.0845 no . 2_565 H64 H33 2.3832 no . 2_565 H64 H56 2.7733 no . 2_566 H64 H57 3.2497 no . 2_566 H65 C32 3.4138 no . 2_565 H65 C40 3.4167 no . 2_565 H65 C41 2.9230 no . 2_565 H65 C42 3.2711 no . 2_565 H65 H2 3.2982 no . 1_455 H65 H5B 2.8920 no . 1_455 H65 H25A 3.5076 no . . H65 H26B 3.0806 no . . H65 H32 2.7238 no . 2_565 H65 H33 3.4452 no . 2_565 H65 H41 2.9071 no . 2_565 H65 H42 3.5048 no . 2_565 H66 C41 3.4223 no . 2_565 H66 C52 3.0642 no . . H66 C53 3.5115 no . . H66 H2 3.4965 no . 1_455 H66 H25A 3.4578 no . . H66 H40 3.3379 no . 2_565 H66 H41 2.9323 no . 2_565 H66 H52 2.3197 no . . H66 H53 3.2029 no . . H68 C12 3.1952 no . 2_656 H68 H12 2.6371 no . 2_656 H68 H75 3.4769 no . 2_656 H69 Cl3 3.4070 no . 2_656 H69 C75 3.5470 no . 2_656 H69 C76 3.4253 no . 2_656 H69 H6B 3.3973 no . 2_666 H69 H34 3.0504 no . 1_556 H69 H75 2.9904 no . 2_656 H69 H76 2.7395 no . 2_656 H70 Cl1 3.2424 no . . H70 Cl3 3.4207 no . 2_656 H70 C6 3.2878 no . 2_666 H70 H5A 3.2047 no . 2_666 H70 H6A 2.7259 no . 2_666 H70 H6B 3.0743 no . 2_666 H70 H24A 3.1515 no . 2_666 H70 H79A 3.3777 no . . H71 C14 3.5006 no . . H71 C22 3.5740 no . . H71 C24 2.6307 no . 2_666 H71 H5A 3.0328 no . 2_666 H71 H6A 3.3432 no . 2_666 H71 H14A 2.7718 no . . H71 H14B 3.5153 no . . H71 H24A 2.5015 no . 2_666 H71 H24B 2.3520 no . 2_666 H71 H24C 2.5983 no . 2_666 H72 N9 3.0209 no . . H72 C14 3.2771 no . . H72 C22 3.0195 no . . H72 C25 3.1617 no . . H72 H5A 3.4360 no . 2_666 H72 H14A 3.1830 no . . H72 H14B 2.8511 no . . H72 H14C 3.2591 no . . H72 H22 2.9387 no . . H72 H25A 2.6285 no . . H72 H25B 3.3304 no . . H74 C12 3.2117 no . 2_656 H74 C13 2.8083 no . 2_656 H74 H12 2.9653 no . 2_656 H74 H13 2.0830 no . 2_656 H74 H75 3.2926 no . 2_656 H75 C68 3.3351 no . 2_656 H75 C69 3.0621 no . 2_656 H75 H13 3.5282 no . . H75 H13 2.7177 no . 2_656 H75 H68 3.4769 no . 2_656 H75 H69 2.9904 no . 2_656 H75 H74 3.2926 no . 2_656 H75 H79A 3.0911 no . 2_656 H76 Cl4 3.3484 no . . H76 C69 3.4408 no . 2_656 H76 H69 2.7395 no . 2_656 H77 C20 3.2886 no . . H77 H14B 3.3628 no . . H77 H14C 3.5175 no . . H77 H20A 3.3602 no . . H77 H20B 2.5624 no . . H77 H40 2.7337 no . 2_565 H77 H51 3.3873 no . . H78 C25 3.2819 no . . H78 C40 3.3543 no . 2_565 H78 H14B 3.1127 no . . H78 H14C 3.4789 no . . H78 H25A 2.7864 no . . H78 H25B 2.8519 no . . H78 H40 2.5856 no . 2_565 H78 H52 3.0999 no . . H79A C74 3.5976 no . 2_656 H79A C75 3.2687 no . 2_656 H79A H13 3.3294 no . . H79A H60 3.4104 no . 2_656 H79A H70 3.3777 no . . H79A H75 3.0911 no . 2_656 H79B C49 3.5547 no . 2_656 H79B C50 3.1619 no . 2_656 H79B C51 2.8612 no . 2_656 H79B C52 2.8954 no . 2_656 H79B C53 3.2844 no . 2_656 H79B C54 3.5679 no . 2_656 H79B H48 2.8815 no . 2_656 H79B H51 3.2131 no . 2_656 H79B H52 3.2112 no . 2_656 H79B H60 3.1986 no . 2_656 H80A Cl3 3.5013 no . 2_655 H80A C8 3.0735 no . 2_665 H80A C9 3.5729 no . 2_665 H80A C35 3.3316 no . . H80A C36 3.4934 no . . H80A C50 3.5290 no . . H80A H8 2.8851 no . 2_665 H80A H35 3.1218 no . . H80A H36 3.4485 no . . H80A H50 2.6753 no . . H80A H51 3.5027 no . . H80A H80B 3.2508 no . 2_655 H80B Cl3 2.5222 no . 2_655 H80B C30 3.2960 no . 2_665 H80B C35 3.4775 no . 2_655 H80B C80 2.9890 no . 2_655 H80B H30A 3.5141 no . 2_665 H80B H30B 3.1563 no . 2_665 H80B H30C 2.7280 no . 2_665 H80B H35 2.5833 no . 2_655 H80B H80A 3.2508 no . 2_655 H80B H80B 2.6941 no . 2_655 #============================================================================== #============================================================================== # 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 #==============================================================================