Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_s2327a _database_code_CSD 178313 _journal_coden_Cambridge 186 loop_ _publ_author_name _publ_author_address 'Slagt, Martijn Q.' ; Department of Metal Mediated Synthesis Debye Institute Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands ; 'Klein Gebbink, Robertus J.M.' ; Department of Metal Mediated Synthesis Debye Institute Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands ; 'Lutz, Martin' ; Bijvoet Center for Biomolecular Research Dep. Crystal and Structural Chemistry Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands ; 'Spek, Anthony L.' ; Bijvoet Center for Biomolecular Research Dep. Crystal and Structural Chemistry Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands ; 'van Koten, Gerard' ; Department of Metal Mediated Synthesis Debye Institute Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands ; _publ_requested_journal 'Dalton Transactions' _publ_contact_author_name 'Prof Gerard van Koten' _publ_contact_author_address ; Bijvoet Center for Biomolecular Research Dep. Crystal and Structural Chemistry Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands ; _publ_contact_author_email 'G.VANKOTEN@CHEM.UU.NL' _publ_section_title ; Synthetic Strategies towards New Para-Functionalised NCN-Pincer Palladium(II) and Platinum(II) Complexes ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C13 H19 I N2 O2 Pt, C2 H6 O S' _chemical_formula_sum 'C15 H25 I N2 O3 Pt S' _chemical_formula_weight 635.42 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 5.9677(1) _cell_length_b 24.5133(14) _cell_length_c 14.0288(2) _cell_angle_alpha 90.00 _cell_angle_beta 108.9673(7) _cell_angle_gamma 90.00 _cell_volume 1940.82(12) _cell_formula_units_Z 4 _cell_measurement_temperature 125(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.175 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1200 _exptl_absorpt_coefficient_mu 8.942 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.12 _exptl_absorpt_correction_T_max 0.63 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 125(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28006 _diffrn_reflns_av_R_equivalents 0.0603 _diffrn_reflns_av_sigmaI/netI 0.0336 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 27.48 _reflns_number_total 4451 _reflns_number_gt 4109 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'Nonius COLLECT' _computing_cell_refinement 'DENZO 1.11.0' _computing_data_reduction 'DENZO 1.11.0' _computing_structure_solution 'DIRDIF-97 (Beurskens et al., 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+1.9847P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4451 _refine_ls_number_parameters 218 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0262 _refine_ls_R_factor_gt 0.0230 _refine_ls_wR_factor_ref 0.0555 _refine_ls_wR_factor_gt 0.0543 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.681052(19) 0.347207(5) 0.594116(9) 0.01179(5) Uani 1 1 d . . . I1 I 1.04369(4) 0.310135(9) 0.753683(17) 0.01947(7) Uani 1 1 d . . . O1 O -0.3450(5) 0.44539(11) 0.2601(2) 0.0276(7) Uani 1 1 d . . . H1O H -0.448(8) 0.4484(19) 0.217(4) 0.035(14) Uiso 1 1 d . . . O2 O -0.2545(4) 0.38606(11) 0.1570(2) 0.0286(6) Uani 1 1 d . . . N1 N 0.7020(4) 0.28675(11) 0.4923(2) 0.0133(6) Uani 1 1 d . . . N2 N 0.5796(5) 0.41518(11) 0.6608(2) 0.0155(6) Uani 1 1 d . . . C1 C 0.4135(6) 0.36983(13) 0.4824(3) 0.0150(7) Uani 1 1 d . . . C2 C 0.2546(5) 0.40745(12) 0.4980(3) 0.0139(7) Uani 1 1 d . . . C3 C 0.0523(5) 0.42105(13) 0.4193(3) 0.0149(7) Uani 1 1 d . . . H3 H -0.0564 0.4470 0.4290 0.018 Uiso 1 1 calc R . . C4 C 0.0101(6) 0.39611(13) 0.3257(3) 0.0160(7) Uani 1 1 d . . . C5 C 0.1673(6) 0.35684(14) 0.3109(3) 0.0167(7) Uani 1 1 d . . . H5 H 0.1336 0.3391 0.2476 0.020 Uiso 1 1 calc R . . C6 C 0.3717(6) 0.34420(12) 0.3892(3) 0.0149(7) Uani 1 1 d . . . C7 C 0.5647(6) 0.30576(14) 0.3861(3) 0.0165(7) Uani 1 1 d . . . H7A H 0.6733 0.3244 0.3563 0.020 Uiso 1 1 calc R . . H7B H 0.4949 0.2739 0.3434 0.020 Uiso 1 1 calc R . . C8 C 0.3177(5) 0.42510(14) 0.6063(3) 0.0169(7) Uani 1 1 d . . . H8A H 0.2220 0.4043 0.6397 0.020 Uiso 1 1 calc R . . H8B H 0.2816 0.4643 0.6093 0.020 Uiso 1 1 calc R . . C9 C 0.6142(6) 0.41127(14) 0.7704(2) 0.0188(7) Uani 1 1 d . . . H9A H 0.7839 0.4088 0.8081 0.028 Uiso 1 1 calc R . . H9B H 0.5335 0.3787 0.7834 0.028 Uiso 1 1 calc R . . H9C H 0.5481 0.4438 0.7921 0.028 Uiso 1 1 calc R . . C10 C 0.7145(6) 0.46351(14) 0.6440(3) 0.0205(8) Uani 1 1 d . . . H10A H 0.6670 0.4960 0.6734 0.031 Uiso 1 1 calc R . . H10B H 0.6803 0.4691 0.5715 0.031 Uiso 1 1 calc R . . H10C H 0.8846 0.4572 0.6760 0.031 Uiso 1 1 calc R . . C11 C 0.5879(6) 0.23604(14) 0.5141(3) 0.0216(8) Uani 1 1 d . . . H11A H 0.5963 0.2073 0.4669 0.032 Uiso 1 1 calc R . . H11B H 0.4216 0.2435 0.5064 0.032 Uiso 1 1 calc R . . H11C H 0.6709 0.2241 0.5832 0.032 Uiso 1 1 calc R . . C12 C 0.9462(6) 0.27311(14) 0.4945(3) 0.0186(7) Uani 1 1 d . . . H12A H 1.0321 0.2556 0.5588 0.028 Uiso 1 1 calc R . . H12B H 1.0288 0.3066 0.4871 0.028 Uiso 1 1 calc R . . H12C H 0.9388 0.2481 0.4390 0.028 Uiso 1 1 calc R . . C13 C -0.2070(6) 0.40846(14) 0.2390(3) 0.0185(7) Uani 1 1 d . . . S1 S 0.11239(15) 0.06349(4) 0.52521(7) 0.02090(19) Uani 1 1 d . . . O3 O 0.2448(4) 0.03794(10) 0.6253(2) 0.0264(6) Uani 1 1 d . . . C14 C 0.1475(7) 0.13523(15) 0.5409(3) 0.0252(8) Uani 1 1 d . . . H14A H 0.0478 0.1487 0.5793 0.038 Uiso 1 1 calc R . . H14B H 0.1003 0.1529 0.4747 0.038 Uiso 1 1 calc R . . H14C H 0.3138 0.1437 0.5775 0.038 Uiso 1 1 calc R . . C15 C 0.2911(7) 0.05428(17) 0.4463(3) 0.0316(9) Uani 1 1 d . . . H15A H 0.4530 0.0665 0.4820 0.047 Uiso 1 1 calc R . . H15B H 0.2253 0.0757 0.3845 0.047 Uiso 1 1 calc R . . H15C H 0.2931 0.0156 0.4291 0.047 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01129(7) 0.01018(8) 0.01370(9) -0.00021(4) 0.00378(5) 0.00014(4) I1 0.01915(11) 0.01922(12) 0.01690(13) 0.00226(9) 0.00152(9) 0.00337(8) O1 0.0241(14) 0.0278(15) 0.0222(16) -0.0074(12) -0.0046(12) 0.0118(11) O2 0.0212(13) 0.0366(16) 0.0230(15) -0.0071(12) 0.0005(10) 0.0074(11) N1 0.0113(12) 0.0137(13) 0.0152(15) 0.0000(11) 0.0046(10) 0.0011(10) N2 0.0135(13) 0.0145(14) 0.0190(15) -0.0017(12) 0.0057(11) -0.0010(10) C1 0.0139(14) 0.0162(16) 0.0137(18) 0.0014(14) 0.0028(12) -0.0025(12) C2 0.0132(15) 0.0075(14) 0.0215(18) 0.0002(13) 0.0064(13) -0.0015(11) C3 0.0131(14) 0.0120(15) 0.0197(18) 0.0008(13) 0.0053(13) 0.0006(12) C4 0.0177(15) 0.0135(16) 0.0160(18) 0.0028(13) 0.0044(13) -0.0006(12) C5 0.0184(16) 0.0166(16) 0.0147(19) -0.0022(14) 0.0050(13) -0.0019(13) C6 0.0182(16) 0.0112(16) 0.0172(19) -0.0005(13) 0.0085(14) -0.0015(12) C7 0.0166(15) 0.0190(17) 0.0131(18) -0.0012(14) 0.0037(13) 0.0023(13) C8 0.0139(15) 0.0153(16) 0.0211(19) -0.0007(14) 0.0050(13) 0.0029(12) C9 0.0205(16) 0.0216(18) 0.0137(18) -0.0045(14) 0.0047(13) 0.0001(14) C10 0.0221(17) 0.0132(16) 0.029(2) -0.0043(15) 0.0119(15) -0.0052(13) C11 0.0221(17) 0.0146(16) 0.029(2) -0.0037(15) 0.0088(15) -0.0048(13) C12 0.0149(15) 0.0170(17) 0.026(2) -0.0029(15) 0.0091(14) 0.0035(12) C13 0.0176(16) 0.0172(17) 0.0201(19) 0.0016(15) 0.0053(14) 0.0013(13) S1 0.0198(4) 0.0179(4) 0.0196(5) 0.0022(4) -0.0010(3) -0.0028(3) O3 0.0241(12) 0.0248(14) 0.0225(14) 0.0070(12) -0.0031(11) -0.0086(10) C14 0.035(2) 0.0173(17) 0.022(2) 0.0011(16) 0.0074(16) 0.0006(15) C15 0.031(2) 0.036(2) 0.025(2) 0.0040(18) 0.0059(17) 0.0133(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C1 1.920(3) . ? Pt1 N1 2.090(3) . ? Pt1 N2 2.095(3) . ? Pt1 I1 2.7150(2) . ? O1 C13 1.320(4) . ? O1 H1O 0.72(5) . ? O2 C13 1.222(4) . ? N1 C12 1.486(4) . ? N1 C11 1.496(4) . ? N1 C7 1.521(4) . ? N2 C9 1.486(4) . ? N2 C10 1.493(4) . ? N2 C8 1.520(4) . ? C1 C2 1.390(4) . ? C1 C6 1.398(5) . ? C2 C3 1.386(4) . ? C2 C8 1.505(5) . ? C3 C4 1.395(5) . ? C3 H3 0.9500 . ? C4 C5 1.406(5) . ? C4 C13 1.491(5) . ? C5 C6 1.385(5) . ? C5 H5 0.9500 . ? C6 C7 1.500(4) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? S1 O3 1.505(3) . ? S1 C14 1.776(4) . ? S1 C15 1.783(4) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Pt1 N1 82.27(13) . . ? C1 Pt1 N2 81.41(13) . . ? N1 Pt1 N2 163.67(10) . . ? C1 Pt1 I1 176.58(10) . . ? N1 Pt1 I1 96.74(7) . . ? N2 Pt1 I1 99.58(8) . . ? C13 O1 H1O 108(4) . . ? C12 N1 C11 108.5(3) . . ? C12 N1 C7 107.6(2) . . ? C11 N1 C7 108.6(3) . . ? C12 N1 Pt1 114.9(2) . . ? C11 N1 Pt1 108.5(2) . . ? C7 N1 Pt1 108.61(19) . . ? C9 N2 C10 108.3(3) . . ? C9 N2 C8 107.8(2) . . ? C10 N2 C8 108.2(3) . . ? C9 N2 Pt1 116.6(2) . . ? C10 N2 Pt1 108.15(19) . . ? C8 N2 Pt1 107.55(19) . . ? C2 C1 C6 121.5(3) . . ? C2 C1 Pt1 119.5(3) . . ? C6 C1 Pt1 118.8(2) . . ? C3 C2 C1 119.8(3) . . ? C3 C2 C8 127.0(3) . . ? C1 C2 C8 113.0(3) . . ? C2 C3 C4 119.2(3) . . ? C2 C3 H3 120.4 . . ? C4 C3 H3 120.4 . . ? C3 C4 C5 120.9(3) . . ? C3 C4 C13 121.4(3) . . ? C5 C4 C13 117.6(3) . . ? C6 C5 C4 119.6(3) . . ? C6 C5 H5 120.2 . . ? C4 C5 H5 120.2 . . ? C5 C6 C1 119.0(3) . . ? C5 C6 C7 127.2(3) . . ? C1 C6 C7 113.8(3) . . ? C6 C7 N1 109.8(3) . . ? C6 C7 H7A 109.7 . . ? N1 C7 H7A 109.7 . . ? C6 C7 H7B 109.7 . . ? N1 C7 H7B 109.7 . . ? H7A C7 H7B 108.2 . . ? C2 C8 N2 109.9(3) . . ? C2 C8 H8A 109.7 . . ? N2 C8 H8A 109.7 . . ? C2 C8 H8B 109.7 . . ? N2 C8 H8B 109.7 . . ? H8A C8 H8B 108.2 . . ? N2 C9 H9A 109.5 . . ? N2 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? N2 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N2 C10 H10A 109.5 . . ? N2 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? N2 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N1 C11 H11A 109.5 . . ? N1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? N1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N1 C12 H12A 109.5 . . ? N1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O2 C13 O1 123.2(3) . . ? O2 C13 C4 123.4(3) . . ? O1 C13 C4 113.4(3) . . ? O3 S1 C14 106.93(17) . . ? O3 S1 C15 106.71(17) . . ? C14 S1 C15 97.6(2) . . ? S1 C14 H14A 109.5 . . ? S1 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? S1 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? S1 C15 H15A 109.5 . . ? S1 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? S1 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Pt1 N1 C12 140.0(2) . . . . ? N2 Pt1 N1 C12 137.9(3) . . . . ? I1 Pt1 N1 C12 -43.3(2) . . . . ? C1 Pt1 N1 C11 -98.3(2) . . . . ? N2 Pt1 N1 C11 -100.5(4) . . . . ? I1 Pt1 N1 C11 78.4(2) . . . . ? C1 Pt1 N1 C7 19.5(2) . . . . ? N2 Pt1 N1 C7 17.4(5) . . . . ? I1 Pt1 N1 C7 -163.80(18) . . . . ? C1 Pt1 N2 C9 145.5(2) . . . . ? N1 Pt1 N2 C9 147.7(3) . . . . ? I1 Pt1 N2 C9 -31.2(2) . . . . ? C1 Pt1 N2 C10 -92.2(2) . . . . ? N1 Pt1 N2 C10 -90.1(4) . . . . ? I1 Pt1 N2 C10 91.1(2) . . . . ? C1 Pt1 N2 C8 24.4(2) . . . . ? N1 Pt1 N2 C8 26.6(5) . . . . ? I1 Pt1 N2 C8 -152.27(18) . . . . ? N1 Pt1 C1 C2 166.7(3) . . . . ? N2 Pt1 C1 C2 -13.9(3) . . . . ? N1 Pt1 C1 C6 -7.5(3) . . . . ? N2 Pt1 C1 C6 171.9(3) . . . . ? C6 C1 C2 C3 -1.4(5) . . . . ? Pt1 C1 C2 C3 -175.4(2) . . . . ? C6 C1 C2 C8 173.1(3) . . . . ? Pt1 C1 C2 C8 -0.9(4) . . . . ? C1 C2 C3 C4 0.7(5) . . . . ? C8 C2 C3 C4 -172.9(3) . . . . ? C2 C3 C4 C5 1.2(5) . . . . ? C2 C3 C4 C13 178.8(3) . . . . ? C3 C4 C5 C6 -2.5(5) . . . . ? C13 C4 C5 C6 179.8(3) . . . . ? C4 C5 C6 C1 1.8(5) . . . . ? C4 C5 C6 C7 -176.8(3) . . . . ? C2 C1 C6 C5 0.1(5) . . . . ? Pt1 C1 C6 C5 174.2(3) . . . . ? C2 C1 C6 C7 178.9(3) . . . . ? Pt1 C1 C6 C7 -7.1(4) . . . . ? C5 C6 C7 N1 -158.1(3) . . . . ? C1 C6 C7 N1 23.3(4) . . . . ? C12 N1 C7 C6 -152.5(3) . . . . ? C11 N1 C7 C6 90.2(3) . . . . ? Pt1 N1 C7 C6 -27.6(3) . . . . ? C3 C2 C8 N2 -163.9(3) . . . . ? C1 C2 C8 N2 22.0(4) . . . . ? C9 N2 C8 C2 -157.4(3) . . . . ? C10 N2 C8 C2 85.7(3) . . . . ? Pt1 N2 C8 C2 -30.9(3) . . . . ? C3 C4 C13 O2 -177.3(3) . . . . ? C5 C4 C13 O2 0.4(5) . . . . ? C3 C4 C13 O1 1.7(5) . . . . ? C5 C4 C13 O1 179.4(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1O O3 0.72(5) 1.89(5) 2.594(4) 166(5) 4_465 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.033 _refine_diff_density_min -1.482 _refine_diff_density_rms 0.162 #===END