Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Prof. Dr. Ulrich Siemeling' _publ_contact_author_address ; Institute of Chemistry and Centre for Interdisciplinary Nanostructure Science and Technology - CINSaT, University of Kassel, Heinrich-Plett-Str. 40, D-34109 Kassel Germany ; _publ_contact_author_phone '+49 561 804 4576' _publ_contact_author_fax '+49 561 8044777' _publ_contact_author_email siemeling@uni-kassel.de _publ_requested_category ? _publ_requested_coeditor_name ? _publ_section_title ; Platinum(II) 1,10-phenanthroline complexes of acetylides containing redox-active groups ; loop_ _publ_author_name _publ_author_footnote _publ_author_address U.Siemeling ? ; Institute of Chemistry and Centre for Interdisciplinary Nanostructure Science and Technology - CINSaT, University of Kassel, Heinrich-Plett-Str. 40, 34109 Kassel Germany ; K.Bausch ? ; Institute of Chemistry, University of Kassel, Heinrich-Plett-Str. 40, 34109 Kassel Germany ; H.Fink ? ; Institute of Chemistry, University of Kassel, Heinrich-Plett-Str. 40, 34109 Kassel Germany ; C.Bruhn ? ; Institute of Chemistry, University of Kassel, Heinrich-Plett-Str. 40, 34109 Kassel Germany ; M.Baldus ? ; Department of NMR-based Structural Biology, Max Plank Institute for Biophysical Chemistry, D-37077 Gottingen, Germany ; B.Angerstein ? ; Department of NMR-based Structural Biology, Max Plank Institute for Biophysical Chemistry, D-37077 Gottingen, Germany ; ; R.Plessow ; ? ; Faculty of Chemistry, University of Bielefeld, D-33501 Bielefeld, Germany ; A.Brockhinke ? ; Faculty of Chemistry, University of Bielefeld, D-33501 Bielefeld, Germany ; #============================================================================= data_kb31 _database_code_depnum_ccdc_archive 'CCDC 265808' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H46 N2 Pt, C H Cl3' _chemical_formula_sum 'C55 H47 Cl3 N2 Pt' _chemical_formula_weight 1037.39 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.6713(5) _cell_length_b 25.3948(13) _cell_length_c 18.9224(12) _cell_angle_alpha 90.00 _cell_angle_beta 94.043(5) _cell_angle_gamma 90.00 _cell_volume 4635.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 105 _cell_measurement_reflns_used 46548 _cell_measurement_theta_min 1.36 _cell_measurement_theta_max 24.83 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.448 _exptl_crystal_size_mid 0.428 _exptl_crystal_size_min 0.107 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.486 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2080 _exptl_absorpt_coefficient_mu 3.239 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.5499 _exptl_absorpt_correction_T_max 0.7355 _exptl_absorpt_process_details 'X-red (Stoe, 2004)' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 1 1 0.2100 2 -1 -2 0.2180 0 1 0 0.0670 0 -1 0 0.0870 0 -1 1 0.0580 0 1 -1 0.0490 0 -1 -1 0.0560 0 1 1 0.0730 -1 -1 0 0.2130 1 1 0 0.2350 _exptl_special_details ; ? ; _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, multiple pinhole' _diffrn_ambient_temperature 105(2) _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 480 frames, detector distance = 140 mm ; _diffrn_reflns_number 29016 _diffrn_reflns_av_R_equivalents 0.0908 _diffrn_reflns_av_sigmaI/netI 0.0694 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.34 _diffrn_reflns_theta_max 24.82 _reflns_number_total 7886 _reflns_number_gt 5765 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0911P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7886 _refine_ls_number_parameters 552 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0786 _refine_ls_R_factor_gt 0.0570 _refine_ls_wR_factor_ref 0.1479 _refine_ls_wR_factor_gt 0.1374 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C55 C 0.1469(10) 0.2172(4) 0.4007(4) 0.049(2) Uani 1 1 d . . . H55 H 0.0947 0.1833 0.3960 0.059 Uiso 1 1 calc R . . Cl1 Cl 0.0623(3) 0.25937(10) 0.45776(16) 0.0706(8) Uani 1 1 d . . . Cl2 Cl 0.1511(3) 0.24640(10) 0.31629(14) 0.0700(8) Uani 1 1 d . . . Cl3 Cl 0.3166(3) 0.20439(11) 0.43619(18) 0.0779(8) Uani 1 1 d . . . Pt1 Pt 0.12455(3) 0.058034(10) 0.414865(15) 0.03453(13) Uani 1 1 d . . . N1 N 0.1990(7) 0.0181(2) 0.5048(3) 0.0385(16) Uani 1 1 d . . . N2 N 0.2623(7) 0.0073(2) 0.3716(3) 0.0328(14) Uani 1 1 d . . . C1 C 0.1643(9) 0.0252(3) 0.5708(4) 0.0401(19) Uani 1 1 d . . . H1 H 0.0946 0.0504 0.5791 0.048 Uiso 1 1 calc R . . C2 C 0.2252(9) -0.0025(3) 0.6286(4) 0.0365(18) Uani 1 1 d . . . C3 C 0.3247(9) -0.0404(3) 0.6160(4) 0.0386(19) Uani 1 1 d . . . C4 C 0.3644(9) -0.0488(3) 0.5460(4) 0.0354(18) Uani 1 1 d . . . C5 C 0.4674(9) -0.0851(3) 0.5272(4) 0.0374(18) Uani 1 1 d . . . H5 H 0.5145 -0.1057 0.5633 0.045 Uiso 1 1 calc R . . C6 C 0.5009(9) -0.0913(3) 0.4583(4) 0.041(2) Uani 1 1 d . . . H6 H 0.5705 -0.1158 0.4475 0.050 Uiso 1 1 calc R . . C7 C 0.4314(9) -0.0611(3) 0.4030(4) 0.0386(18) Uani 1 1 d . . . C8 C 0.4576(9) -0.0661(3) 0.3294(5) 0.042(2) Uani 1 1 d . . . C9 C 0.3849(9) -0.0342(3) 0.2810(4) 0.0353(18) Uani 1 1 d . . . C10 C 0.2908(9) 0.0019(3) 0.3041(4) 0.0378(18) Uani 1 1 d . . . H10 H 0.2439 0.0241 0.2699 0.045 Uiso 1 1 calc R . . C11 C 0.3332(9) -0.0244(3) 0.4204(4) 0.041(2) Uani 1 1 d . . . C12 C 0.2966(9) -0.0181(3) 0.4923(4) 0.0379(18) Uani 1 1 d . . . C13 C 0.1845(9) 0.0089(3) 0.7029(4) 0.0388(18) Uani 1 1 d . . . H13A H 0.2691 0.0186 0.7325 0.047 Uiso 1 1 calc R . . H13B H 0.1477 -0.0239 0.7227 0.047 Uiso 1 1 calc R . . C14 C 0.0775(9) 0.0523(3) 0.7095(4) 0.0377(18) Uani 1 1 d . . . H14A H -0.0118 0.0409 0.6856 0.045 Uiso 1 1 calc R . . H14B H 0.1082 0.0843 0.6850 0.045 Uiso 1 1 calc R . . C15 C 0.0551(9) 0.0662(3) 0.7864(4) 0.0392(18) Uani 1 1 d . . . H15A H 0.1444 0.0777 0.8102 0.047 Uiso 1 1 calc R . . H15B H 0.0253 0.0341 0.8110 0.047 Uiso 1 1 calc R . . C16 C -0.0543(10) 0.1100(3) 0.7942(4) 0.044(2) Uani 1 1 d . . . H16A H -0.0266 0.1417 0.7682 0.053 Uiso 1 1 calc R . . H16B H -0.1447 0.0979 0.7723 0.053 Uiso 1 1 calc R . . C17 C -0.0706(12) 0.1245(4) 0.8705(5) 0.055(3) Uani 1 1 d . . . H17A H -0.0995 0.0935 0.8963 0.083 Uiso 1 1 calc R . . H17B H -0.1408 0.1522 0.8725 0.083 Uiso 1 1 calc R . . H17C H 0.0181 0.1374 0.8921 0.083 Uiso 1 1 calc R . . C18 C 0.3894(9) -0.0692(3) 0.6749(4) 0.0381(18) Uani 1 1 d . . . C19 C 0.4407(9) -0.0914(3) 0.7255(4) 0.0385(19) Uani 1 1 d . . . C20 C 0.5049(9) -0.1150(3) 0.7901(5) 0.0407(19) Uani 1 1 d . . . C21 C 0.4372(10) -0.1129(3) 0.8518(5) 0.044(2) Uani 1 1 d . . . H21 H 0.3484 -0.0970 0.8523 0.053 Uiso 1 1 calc R . . C22 C 0.5006(11) -0.1344(3) 0.9131(5) 0.051(2) Uani 1 1 d . . . H22 H 0.4557 -0.1323 0.9561 0.062 Uiso 1 1 calc R . . C23 C 0.6268(11) -0.1586(3) 0.9127(5) 0.054(2) Uani 1 1 d . . . H23 H 0.6677 -0.1741 0.9548 0.064 Uiso 1 1 calc R . . C24 C 0.6940(10) -0.1604(3) 0.8519(6) 0.055(3) Uani 1 1 d . . . H24 H 0.7824 -0.1768 0.8526 0.066 Uiso 1 1 calc R . . C25 C 0.6361(9) -0.1387(3) 0.7879(5) 0.043(2) Uani 1 1 d . . . H25 H 0.6831 -0.1400 0.7455 0.052 Uiso 1 1 calc R . . C26 C 0.5547(10) -0.1048(3) 0.3085(5) 0.044(2) Uani 1 1 d . . . C27 C 0.6325(9) -0.1379(3) 0.2910(5) 0.0402(19) Uani 1 1 d . . . C28 C 0.7287(9) -0.1770(3) 0.2684(5) 0.043(2) Uani 1 1 d . . . C29 C 0.8261(10) -0.2003(3) 0.3172(5) 0.051(2) Uani 1 1 d . . . H29 H 0.8292 -0.1906 0.3658 0.061 Uiso 1 1 calc R . . C30 C 0.9171(12) -0.2373(3) 0.2945(7) 0.065(3) Uani 1 1 d . . . H30 H 0.9815 -0.2537 0.3278 0.078 Uiso 1 1 calc R . . C31 C 0.9157(13) -0.2507(4) 0.2241(7) 0.070(3) Uani 1 1 d . . . H31 H 0.9795 -0.2760 0.2089 0.084 Uiso 1 1 calc R . . C32 C 0.8217(13) -0.2273(4) 0.1754(6) 0.066(3) Uani 1 1 d . . . H32 H 0.8213 -0.2360 0.1265 0.080 Uiso 1 1 calc R . . C33 C 0.7286(11) -0.1912(3) 0.1983(5) 0.054(2) Uani 1 1 d . . . H33 H 0.6627 -0.1757 0.1649 0.065 Uiso 1 1 calc R . . C34 C 0.4055(10) -0.0372(3) 0.2017(5) 0.048(2) Uani 1 1 d . . . H34A H 0.5016 -0.0260 0.1946 0.057 Uiso 1 1 calc R . . H34B H 0.3973 -0.0746 0.1872 0.057 Uiso 1 1 calc R . . C35 C 0.3115(10) -0.0062(3) 0.1536(4) 0.042(2) Uani 1 1 d . . . H35A H 0.3200 0.0313 0.1674 0.050 Uiso 1 1 calc R . . H35B H 0.2151 -0.0172 0.1603 0.050 Uiso 1 1 calc R . . C36 C 0.3366(10) -0.0110(3) 0.0751(4) 0.045(2) Uani 1 1 d . . . H36A H 0.4290 0.0036 0.0669 0.054 Uiso 1 1 calc R . . H36B H 0.3363 -0.0487 0.0616 0.054 Uiso 1 1 calc R . . C37 C 0.2269(11) 0.0180(4) 0.0288(5) 0.052(2) Uani 1 1 d . . . H37A H 0.2181 0.0543 0.0470 0.062 Uiso 1 1 calc R . . H37B H 0.1366 0.0001 0.0323 0.062 Uiso 1 1 calc R . . C38 C 0.2594(13) 0.0205(5) -0.0488(5) 0.072(3) Uani 1 1 d . . . H38A H 0.3466 0.0395 -0.0529 0.107 Uiso 1 1 calc R . . H38B H 0.1843 0.0389 -0.0762 0.107 Uiso 1 1 calc R . . H38C H 0.2680 -0.0153 -0.0673 0.107 Uiso 1 1 calc R . . C39 C 0.0606(10) 0.0916(3) 0.3248(5) 0.044(2) Uani 1 1 d . . . C40 C 0.0177(9) 0.1092(3) 0.2679(4) 0.0362(18) Uani 1 1 d . . . C41 C -0.0337(9) 0.1255(3) 0.1993(4) 0.0367(18) Uani 1 1 d . . . C42 C -0.0139(10) 0.0938(3) 0.1406(5) 0.045(2) Uani 1 1 d . . . H42 H 0.0306 0.0606 0.1477 0.054 Uiso 1 1 calc R . . C43 C -0.0574(10) 0.1091(3) 0.0723(4) 0.047(2) Uani 1 1 d . . . H43 H -0.0431 0.0865 0.0335 0.056 Uiso 1 1 calc R . . C44 C -0.1220(9) 0.1578(3) 0.0606(5) 0.043(2) Uani 1 1 d . . . H44 H -0.1494 0.1692 0.0139 0.051 Uiso 1 1 calc R . . C45 C -0.1456(10) 0.1893(3) 0.1188(5) 0.045(2) Uani 1 1 d . . . H45 H -0.1927 0.2219 0.1117 0.053 Uiso 1 1 calc R . . C46 C -0.1014(9) 0.1737(3) 0.1868(4) 0.0419(19) Uani 1 1 d . . . H46 H -0.1174 0.1961 0.2256 0.050 Uiso 1 1 calc R . . C47 C -0.0029(8) 0.1036(3) 0.4650(4) 0.0342(17) Uani 1 1 d . . . C48 C -0.0774(9) 0.1294(3) 0.4984(4) 0.0353(18) Uani 1 1 d . . . C49 C -0.1709(9) 0.1596(3) 0.5371(4) 0.0352(18) Uani 1 1 d . . . C50 C -0.2648(10) 0.1950(3) 0.5028(4) 0.043(2) Uani 1 1 d . . . H50 H -0.2634 0.2000 0.4531 0.051 Uiso 1 1 calc R . . C51 C -0.3594(10) 0.2230(3) 0.5399(5) 0.050(2) Uani 1 1 d . . . H51 H -0.4220 0.2468 0.5157 0.060 Uiso 1 1 calc R . . C52 C -0.3622(10) 0.2160(3) 0.6131(5) 0.048(2) Uani 1 1 d . . . H52 H -0.4271 0.2348 0.6389 0.058 Uiso 1 1 calc R . . C53 C -0.2694(10) 0.1814(3) 0.6478(4) 0.044(2) Uani 1 1 d . . . H53 H -0.2708 0.1772 0.6976 0.053 Uiso 1 1 calc R . . C54 C -0.1740(10) 0.1527(3) 0.6114(5) 0.044(2) Uani 1 1 d . . . H54 H -0.1121 0.1288 0.6360 0.053 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 C55 0.051(6) 0.048(5) 0.050(5) 0.007(4) 0.005(4) -0.005(4) Cl1 0.081(2) 0.0514(14) 0.0814(18) -0.0113(12) 0.0192(15) -0.0002(13) Cl2 0.091(2) 0.0565(14) 0.0612(15) 0.0069(12) -0.0002(14) -0.0127(14) Cl3 0.0644(19) 0.0532(14) 0.113(2) 0.0068(15) -0.0170(16) 0.0072(13) Pt1 0.0382(2) 0.02444(17) 0.04085(19) -0.00082(13) 0.00185(12) 0.00169(13) N1 0.045(5) 0.025(3) 0.045(4) -0.001(3) -0.001(3) -0.002(3) N2 0.028(4) 0.027(3) 0.044(4) -0.004(3) 0.006(3) 0.002(3) C1 0.041(5) 0.026(4) 0.052(5) 0.001(3) -0.003(4) 0.001(3) C2 0.041(5) 0.025(4) 0.044(4) -0.002(3) 0.000(4) -0.005(3) C3 0.041(5) 0.023(3) 0.051(5) 0.004(3) -0.002(4) -0.003(3) C4 0.037(5) 0.024(4) 0.044(4) -0.002(3) -0.003(3) -0.002(3) C5 0.032(5) 0.025(4) 0.055(5) 0.001(3) -0.003(4) 0.000(3) C6 0.043(5) 0.024(4) 0.056(5) -0.004(3) 0.003(4) -0.003(3) C7 0.036(5) 0.023(4) 0.056(5) -0.001(3) -0.001(4) -0.002(3) C8 0.045(5) 0.021(4) 0.060(5) -0.008(3) 0.009(4) -0.004(3) C9 0.034(5) 0.037(4) 0.035(4) -0.006(3) 0.007(3) -0.008(3) C10 0.036(5) 0.037(4) 0.041(4) -0.005(3) 0.005(4) -0.001(3) C11 0.046(5) 0.021(4) 0.054(5) -0.003(3) 0.001(4) -0.004(3) C12 0.037(5) 0.023(3) 0.053(5) 0.001(3) 0.000(4) -0.005(3) C13 0.044(5) 0.028(4) 0.044(4) 0.004(3) -0.002(4) -0.002(3) C14 0.042(5) 0.027(4) 0.044(4) -0.001(3) 0.001(4) -0.002(3) C15 0.046(5) 0.034(4) 0.038(4) -0.001(3) 0.004(4) 0.000(4) C16 0.059(6) 0.030(4) 0.044(4) 0.002(3) 0.000(4) -0.004(4) C17 0.081(8) 0.042(5) 0.044(5) -0.001(4) 0.012(5) -0.003(5) C18 0.037(5) 0.028(4) 0.050(5) -0.005(3) 0.003(4) 0.000(3) C19 0.040(5) 0.028(4) 0.049(5) 0.001(3) 0.007(4) 0.002(3) C20 0.041(5) 0.027(4) 0.053(5) 0.003(3) -0.001(4) -0.003(3) C21 0.043(6) 0.031(4) 0.058(5) 0.002(4) 0.003(4) 0.000(4) C22 0.054(6) 0.047(5) 0.053(5) 0.005(4) 0.000(4) -0.001(4) C23 0.053(6) 0.042(5) 0.065(6) 0.018(4) -0.008(5) -0.010(4) C24 0.045(6) 0.031(4) 0.087(7) 0.016(4) -0.010(5) -0.001(4) C25 0.032(5) 0.024(4) 0.073(6) 0.004(4) 0.008(4) -0.004(3) C26 0.047(6) 0.030(4) 0.053(5) -0.006(4) -0.002(4) -0.008(4) C27 0.040(5) 0.029(4) 0.052(5) -0.002(3) 0.007(4) -0.004(4) C28 0.046(5) 0.026(4) 0.058(5) -0.004(4) 0.009(4) -0.006(4) C29 0.057(6) 0.026(4) 0.071(6) 0.007(4) 0.014(5) -0.002(4) C30 0.062(7) 0.028(4) 0.107(9) 0.015(5) 0.017(6) 0.003(4) C31 0.073(8) 0.032(5) 0.109(9) -0.006(5) 0.031(7) 0.006(5) C32 0.076(8) 0.043(5) 0.083(7) -0.024(5) 0.025(6) -0.008(5) C33 0.061(7) 0.038(5) 0.063(6) -0.015(4) 0.007(5) 0.000(4) C34 0.042(6) 0.043(5) 0.058(5) -0.006(4) -0.001(4) 0.019(4) C35 0.047(6) 0.037(4) 0.042(4) -0.002(3) 0.006(4) 0.001(4) C36 0.046(6) 0.043(5) 0.047(5) -0.008(4) 0.005(4) 0.002(4) C37 0.052(6) 0.050(5) 0.053(5) -0.009(4) 0.002(4) 0.010(4) C38 0.068(8) 0.094(8) 0.053(6) 0.001(5) 0.004(5) 0.027(6) C39 0.046(6) 0.031(4) 0.055(5) -0.012(4) 0.006(4) -0.001(4) C40 0.037(5) 0.027(4) 0.045(5) 0.003(3) 0.005(4) 0.003(3) C41 0.034(5) 0.030(4) 0.047(4) 0.001(3) 0.006(4) -0.001(3) C42 0.050(6) 0.032(4) 0.052(5) -0.002(3) 0.002(4) 0.006(4) C43 0.058(6) 0.039(4) 0.043(5) -0.004(4) 0.001(4) 0.004(4) C44 0.047(6) 0.038(4) 0.043(4) 0.002(3) -0.001(4) 0.000(4) C45 0.048(6) 0.033(4) 0.052(5) 0.006(4) 0.000(4) 0.007(4) C46 0.046(5) 0.029(4) 0.051(5) 0.002(4) 0.005(4) -0.002(4) C47 0.032(5) 0.031(4) 0.040(4) 0.003(3) 0.000(4) 0.004(3) C48 0.032(5) 0.032(4) 0.042(4) 0.007(3) 0.003(4) -0.001(3) C49 0.042(5) 0.027(4) 0.037(4) -0.002(3) 0.004(4) 0.000(3) C50 0.049(6) 0.035(4) 0.044(4) 0.001(3) 0.005(4) 0.000(4) C51 0.045(6) 0.034(4) 0.072(6) -0.002(4) 0.002(5) 0.007(4) C52 0.043(6) 0.033(4) 0.070(6) -0.011(4) 0.008(4) -0.001(4) C53 0.054(6) 0.036(4) 0.044(4) -0.008(3) 0.016(4) -0.005(4) C54 0.052(6) 0.032(4) 0.049(5) -0.009(4) 0.015(4) 0.009(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C55 Cl3 1.760(10) . ? C55 Cl1 1.762(9) . ? C55 Cl2 1.763(9) . ? C55 H55 1.0000 . ? Pt1 C39 1.965(9) . ? Pt1 C47 1.980(8) . ? Pt1 N2 2.064(6) . ? Pt1 N1 2.067(7) . ? N1 C1 1.328(10) . ? N1 C12 1.351(10) . ? N2 C10 1.332(10) . ? N2 C11 1.372(10) . ? C1 C2 1.395(11) . ? C1 H1 0.9500 . ? C2 C3 1.393(11) . ? C2 C13 1.514(11) . ? C3 C4 1.421(12) . ? C3 C18 1.438(12) . ? C4 C12 1.406(11) . ? C4 C5 1.420(11) . ? C5 C6 1.375(12) . ? C5 H5 0.9500 . ? C6 C7 1.428(12) . ? C6 H6 0.9500 . ? C7 C11 1.386(11) . ? C7 C8 1.437(12) . ? C8 C9 1.378(12) . ? C8 C26 1.435(12) . ? C9 C10 1.384(11) . ? C9 C34 1.529(11) . ? C10 H10 0.9500 . ? C11 C12 1.440(12) . ? C13 C14 1.523(11) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.527(11) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.550(12) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.509(12) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C19 1.189(11) . ? C19 C20 1.461(12) . ? C20 C21 1.379(12) . ? C20 C25 1.407(12) . ? C21 C22 1.385(13) . ? C21 H21 0.9500 . ? C22 C23 1.367(14) . ? C22 H22 0.9500 . ? C23 C24 1.361(14) . ? C23 H23 0.9500 . ? C24 C25 1.411(13) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.191(12) . ? C27 C28 1.445(12) . ? C28 C33 1.374(12) . ? C28 C29 1.403(13) . ? C29 C30 1.377(13) . ? C29 H29 0.9500 . ? C30 C31 1.373(17) . ? C30 H30 0.9500 . ? C31 C32 1.383(17) . ? C31 H31 0.9500 . ? C32 C33 1.376(14) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 C35 1.468(12) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.528(11) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.518(13) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.526(13) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.212(12) . ? C40 C41 1.419(11) . ? C41 C42 1.397(11) . ? C41 C46 1.400(11) . ? C42 C43 1.386(12) . ? C42 H42 0.9500 . ? C43 C44 1.396(12) . ? C43 H43 0.9500 . ? C44 C45 1.392(12) . ? C44 H44 0.9500 . ? C45 C46 1.385(12) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C48 1.188(11) . ? C48 C49 1.426(11) . ? C49 C50 1.405(11) . ? C49 C54 1.420(12) . ? C50 C51 1.387(12) . ? C50 H50 0.9500 . ? C51 C52 1.398(13) . ? C51 H51 0.9500 . ? C52 C53 1.388(13) . ? C52 H52 0.9500 . ? C53 C54 1.395(11) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? 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 Cl3 C55 Cl1 109.8(5) . . ? Cl3 C55 Cl2 110.1(5) . . ? Cl1 C55 Cl2 110.0(5) . . ? Cl3 C55 H55 109.0 . . ? Cl1 C55 H55 109.0 . . ? Cl2 C55 H55 109.0 . . ? C39 Pt1 C47 89.6(3) . . ? C39 Pt1 N2 95.7(3) . . ? C47 Pt1 N2 174.7(3) . . ? C39 Pt1 N1 175.4(3) . . ? C47 Pt1 N1 94.8(3) . . ? N2 Pt1 N1 79.8(3) . . ? C1 N1 C12 118.9(7) . . ? C1 N1 Pt1 127.7(6) . . ? C12 N1 Pt1 113.4(5) . . ? C10 N2 C11 117.2(7) . . ? C10 N2 Pt1 128.9(5) . . ? C11 N2 Pt1 113.9(5) . . ? N1 C1 C2 123.2(8) . . ? N1 C1 H1 118.4 . . ? C2 C1 H1 118.4 . . ? C3 C2 C1 118.2(7) . . ? C3 C2 C13 121.3(7) . . ? C1 C2 C13 120.5(7) . . ? C2 C3 C4 120.0(7) . . ? C2 C3 C18 119.1(8) . . ? C4 C3 C18 120.9(7) . . ? C12 C4 C5 118.6(7) . . ? C12 C4 C3 116.5(7) . . ? C5 C4 C3 124.9(7) . . ? C6 C5 C4 121.8(8) . . ? C6 C5 H5 119.1 . . ? C4 C5 H5 119.1 . . ? C5 C6 C7 120.3(8) . . ? C5 C6 H6 119.8 . . ? C7 C6 H6 119.8 . . ? C11 C7 C6 118.7(8) . . ? C11 C7 C8 117.4(7) . . ? C6 C7 C8 123.9(7) . . ? C9 C8 C26 122.2(8) . . ? C9 C8 C7 118.4(7) . . ? C26 C8 C7 119.4(8) . . ? C8 C9 C10 119.7(7) . . ? C8 C9 C34 121.9(7) . . ? C10 C9 C34 118.5(7) . . ? N2 C10 C9 123.8(8) . . ? N2 C10 H10 118.1 . . ? C9 C10 H10 118.1 . . ? N2 C11 C7 123.5(8) . . ? N2 C11 C12 115.3(7) . . ? C7 C11 C12 121.2(8) . . ? N1 C12 C4 123.2(7) . . ? N1 C12 C11 117.6(7) . . ? C4 C12 C11 119.3(7) . . ? C2 C13 C14 116.0(7) . . ? C2 C13 H13A 108.3 . . ? C14 C13 H13A 108.3 . . ? C2 C13 H13B 108.3 . . ? C14 C13 H13B 108.3 . . ? H13A C13 H13B 107.4 . . ? C13 C14 C15 112.8(7) . . ? C13 C14 H14A 109.0 . . ? C15 C14 H14A 109.0 . . ? C13 C14 H14B 109.0 . . ? C15 C14 H14B 109.0 . . ? H14A C14 H14B 107.8 . . ? C14 C15 C16 113.5(7) . . ? C14 C15 H15A 108.9 . . ? C16 C15 H15A 108.9 . . ? C14 C15 H15B 108.9 . . ? C16 C15 H15B 108.9 . . ? H15A C15 H15B 107.7 . . ? C17 C16 C15 112.6(7) . . ? C17 C16 H16A 109.1 . . ? C15 C16 H16A 109.1 . . ? C17 C16 H16B 109.1 . . ? C15 C16 H16B 109.1 . . ? H16A C16 H16B 107.8 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C3 177.1(9) . . ? C18 C19 C20 175.9(8) . . ? C21 C20 C25 121.6(8) . . ? C21 C20 C19 119.6(8) . . ? C25 C20 C19 118.8(8) . . ? C20 C21 C22 119.0(9) . . ? C20 C21 H21 120.5 . . ? C22 C21 H21 120.5 . . ? C23 C22 C21 121.0(9) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C24 C23 C22 120.0(9) . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C25 121.8(9) . . ? C23 C24 H24 119.1 . . ? C25 C24 H24 119.1 . . ? C20 C25 C24 116.5(9) . . ? C20 C25 H25 121.7 . . ? C24 C25 H25 121.7 . . ? C27 C26 C8 178.2(9) . . ? C26 C27 C28 178.2(9) . . ? C33 C28 C29 118.6(8) . . ? C33 C28 C27 120.6(8) . . ? C29 C28 C27 120.7(8) . . ? C30 C29 C28 119.8(10) . . ? C30 C29 H29 120.1 . . ? C28 C29 H29 120.1 . . ? C31 C30 C29 120.5(11) . . ? C31 C30 H30 119.7 . . ? C29 C30 H30 119.7 . . ? C30 C31 C32 120.1(10) . . ? C30 C31 H31 119.9 . . ? C32 C31 H31 119.9 . . ? C33 C32 C31 119.3(10) . . ? C33 C32 H32 120.3 . . ? C31 C32 H32 120.3 . . ? C28 C33 C32 121.5(10) . . ? C28 C33 H33 119.2 . . ? C32 C33 H33 119.2 . . ? C35 C34 C9 117.6(7) . . ? C35 C34 H34A 107.9 . . ? C9 C34 H34A 107.9 . . ? C35 C34 H34B 107.9 . . ? C9 C34 H34B 107.9 . . ? H34A C34 H34B 107.2 . . ? C34 C35 C36 115.2(7) . . ? C34 C35 H35A 108.5 . . ? C36 C35 H35A 108.5 . . ? C34 C35 H35B 108.5 . . ? C36 C35 H35B 108.5 . . ? H35A C35 H35B 107.5 . . ? C37 C36 C35 111.7(7) . . ? C37 C36 H36A 109.3 . . ? C35 C36 H36A 109.3 . . ? C37 C36 H36B 109.3 . . ? C35 C36 H36B 109.3 . . ? H36A C36 H36B 107.9 . . ? C36 C37 C38 113.1(8) . . ? C36 C37 H37A 109.0 . . ? C38 C37 H37A 109.0 . . ? C36 C37 H37B 109.0 . . ? C38 C37 H37B 109.0 . . ? H37A C37 H37B 107.8 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 Pt1 175.8(7) . . ? C39 C40 C41 175.4(8) . . ? C42 C41 C46 117.3(7) . . ? C42 C41 C40 120.0(7) . . ? C46 C41 C40 122.6(7) . . ? C43 C42 C41 122.0(8) . . ? C43 C42 H42 119.0 . . ? C41 C42 H42 119.0 . . ? C42 C43 C44 120.0(8) . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C45 C44 C43 118.7(8) . . ? C45 C44 H44 120.7 . . ? C43 C44 H44 120.7 . . ? C46 C45 C44 121.0(8) . . ? C46 C45 H45 119.5 . . ? C44 C45 H45 119.5 . . ? C45 C46 C41 121.1(8) . . ? C45 C46 H46 119.5 . . ? C41 C46 H46 119.5 . . ? C48 C47 Pt1 176.3(7) . . ? C47 C48 C49 178.0(9) . . ? C50 C49 C54 118.5(7) . . ? C50 C49 C48 121.4(7) . . ? C54 C49 C48 120.0(7) . . ? C51 C50 C49 121.5(8) . . ? C51 C50 H50 119.3 . . ? C49 C50 H50 119.3 . . ? C50 C51 C52 119.8(8) . . ? C50 C51 H51 120.1 . . ? C52 C51 H51 120.1 . . ? C53 C52 C51 119.4(8) . . ? C53 C52 H52 120.3 . . ? C51 C52 H52 120.3 . . ? C52 C53 C54 121.7(8) . . ? C52 C53 H53 119.1 . . ? C54 C53 H53 119.1 . . ? C53 C54 C49 119.0(8) . . ? C53 C54 H54 120.5 . . ? C49 C54 H54 120.5 . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 24.82 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 4.361 _refine_diff_density_min -2.001 _refine_diff_density_rms 0.149 #============================================================================= data_i0002 _database_code_depnum_ccdc_archive 'CCDC 265809' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H36 Cl2 N2 Pt, 2(C1 H1 Cl3)' _chemical_formula_sum 'C40 H38 Cl8 N2 Pt' _chemical_formula_weight 1025.41 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 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_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.3536(8) _cell_length_b 14.2486(11) _cell_length_c 14.9567(11) _cell_angle_alpha 101.134(6) _cell_angle_beta 99.895(6) _cell_angle_gamma 95.782(6) _cell_volume 2112.2(3) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 28264 _cell_measurement_theta_min 1.47 _cell_measurement_theta_max 28.36 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.612 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1012 _exptl_absorpt_coefficient_mu 3.858 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.2465 _exptl_absorpt_correction_T_max 0.4623 _exptl_absorpt_process_details 'X-red (Stoe, 2004)' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 -1 0.1430 0 0 1 0.1330 0 1 0 0.1230 0 -1 0 0.0970 -1 0 0 0.2690 1 0 0 0.2740 _exptl_special_details ; ? ; _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, multiple pinhole' _diffrn_ambient_temperature 200(2) _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 210 frames, detector distance = 110 mm ; _diffrn_reflns_number 23178 _diffrn_reflns_av_R_equivalents 0.0599 _diffrn_reflns_av_sigmaI/netI 0.0446 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.47 _diffrn_reflns_theta_max 24.99 _reflns_number_total 7356 _reflns_number_gt 6621 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0454P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00182(19) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 7356 _refine_ls_number_parameters 498 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0328 _refine_ls_R_factor_gt 0.0285 _refine_ls_wR_factor_ref 0.0721 _refine_ls_wR_factor_gt 0.0709 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.006 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6748(4) 0.5442(3) 0.3522(3) 0.0436(9) Uani 1 1 d . . . H1A H 0.6045 0.5271 0.2995 0.052 Uiso 1 1 calc R . . C2 C 0.7741(4) 0.6189(3) 0.3540(3) 0.0450(9) Uani 1 1 d . . . C3 C 0.8762(4) 0.6458(3) 0.4314(3) 0.0436(9) Uani 1 1 d . . . C4 C 0.8790(4) 0.5932(3) 0.5041(3) 0.0404(8) Uani 1 1 d . . . C5 C 0.9805(4) 0.6117(3) 0.5849(3) 0.0468(9) Uani 1 1 d . . . H5A H 1.0529 0.6610 0.5925 0.056 Uiso 1 1 calc R . . C6 C 0.9748(4) 0.5594(3) 0.6514(3) 0.0466(9) Uani 1 1 d . . . H6A H 1.0439 0.5731 0.7048 0.056 Uiso 1 1 calc R . . C7 C 0.8696(4) 0.4853(3) 0.6437(3) 0.0413(8) Uani 1 1 d . . . C8 C 0.8553(4) 0.4304(3) 0.7128(3) 0.0444(9) Uani 1 1 d . A . C9 C 0.7455(4) 0.3608(3) 0.6977(3) 0.0473(10) Uani 1 1 d . . . C10 C 0.6532(4) 0.3461(3) 0.6155(3) 0.0463(9) Uani 1 1 d . A . H10A H 0.5790 0.2977 0.6056 0.056 Uiso 1 1 calc R . . C11 C 0.7698(4) 0.4656(3) 0.5646(2) 0.0377(8) Uani 1 1 d . A . C12 C 0.7750(4) 0.5200(3) 0.4941(2) 0.0375(8) Uani 1 1 d . . . C13 C 0.9776(5) 0.7259(3) 0.4421(3) 0.0489(10) Uani 1 1 d . . . C14 C 1.0602(5) 0.7929(3) 0.4606(3) 0.0537(11) Uani 1 1 d . . . C15 C 1.1622(5) 0.8760(3) 0.4874(3) 0.0533(11) Uani 1 1 d . . . C16 C 1.1433(5) 0.9582(4) 0.4518(4) 0.0641(13) Uani 1 1 d . . . H16A H 1.0638 0.9598 0.4100 0.077 Uiso 1 1 calc R . . C17 C 1.2409(6) 1.0374(4) 0.4778(5) 0.0771(16) Uani 1 1 d . . . H17A H 1.2281 1.0935 0.4537 0.093 Uiso 1 1 calc R . . C18 C 1.3559(6) 1.0355(4) 0.5380(5) 0.0761(16) Uani 1 1 d . . . H18A H 1.4218 1.0906 0.5561 0.091 Uiso 1 1 calc R . . C19 C 1.3764(6) 0.9536(5) 0.5724(4) 0.0791(16) Uani 1 1 d . . . H19A H 1.4570 0.9521 0.6132 0.095 Uiso 1 1 calc R . . C20 C 1.2793(6) 0.8740(4) 0.5475(4) 0.0689(14) Uani 1 1 d . . . H20A H 1.2929 0.8180 0.5716 0.083 Uiso 1 1 calc R . . C21 C 0.9566(5) 0.4481(3) 0.7962(3) 0.0510(10) Uani 1 1 d . . . C22 C 1.0424(5) 0.4620(4) 0.8611(3) 0.0545(11) Uani 1 1 d . A . C23 C 1.1521(5) 0.4759(4) 0.9386(3) 0.0521(11) Uani 1 1 d . . . C24 C 1.2528(5) 0.5506(4) 0.9536(3) 0.0624(12) Uani 1 1 d . A . H24A H 1.2484 0.5960 0.9147 0.075 Uiso 1 1 calc R . . C25 C 1.3616(6) 0.5604(5) 1.0255(4) 0.0705(14) Uani 1 1 d . . . H25A H 1.4319 0.6119 1.0354 0.085 Uiso 1 1 calc R A . C26 C 1.3662(6) 0.4945(5) 1.0823(4) 0.0723(15) Uani 1 1 d . A . H26A H 1.4402 0.5006 1.1314 0.087 Uiso 1 1 calc R . . C27 C 1.2655(6) 0.4208(5) 1.0685(3) 0.0733(16) Uani 1 1 d . . . H27A H 1.2700 0.3758 1.1079 0.088 Uiso 1 1 calc R A . C28 C 1.1570(5) 0.4108(4) 0.9976(3) 0.0645(13) Uani 1 1 d . A . H28A H 1.0862 0.3601 0.9890 0.077 Uiso 1 1 calc R . . C29 C 0.7668(5) 0.6699(3) 0.2738(3) 0.0518(10) Uani 1 1 d . . . H29A H 0.7189 0.6243 0.2163 0.062 Uiso 1 1 calc R . . H29B H 0.8577 0.6887 0.2651 0.062 Uiso 1 1 calc R . . C30 C 0.6980(6) 0.7593(4) 0.2879(4) 0.0723(16) Uani 1 1 d . . . H30A H 0.7466 0.8054 0.3448 0.087 Uiso 1 1 calc R . . H30B H 0.6074 0.7407 0.2972 0.087 Uiso 1 1 calc R . . C31 C 0.6899(6) 0.8096(5) 0.2052(5) 0.088(2) Uani 1 1 d . . . H31A H 0.6519 0.7611 0.1473 0.105 Uiso 1 1 calc R . . H31B H 0.6287 0.8584 0.2124 0.105 Uiso 1 1 calc R . . C32 C 0.8192(7) 0.8577(5) 0.1957(5) 0.095(2) Uani 1 1 d . . . H32A H 0.8817 0.8096 0.1914 0.114 Uiso 1 1 calc R . . H32B H 0.8553 0.9083 0.2525 0.114 Uiso 1 1 calc R . . C33 C 0.8122(8) 0.9034(5) 0.1121(5) 0.098(2) Uani 1 1 d . . . H33A H 0.7512 0.9516 0.1159 0.117 Uiso 1 1 calc R . . H33B H 0.7804 0.8534 0.0553 0.117 Uiso 1 1 calc R . . H33C H 0.9005 0.9346 0.1110 0.117 Uiso 1 1 calc R . . C39 C 0.8722(5) 0.8001(4) 0.7532(4) 0.0723(14) Uani 1 1 d . . . H39 H 0.8145 0.7479 0.7040 0.087 Uiso 1 1 calc R . . C40 C 1.4413(5) 0.7875(4) 0.8103(4) 0.0625(12) Uani 1 1 d . . . H40 H 1.5014 0.7659 0.7671 0.075 Uiso 1 1 calc R . . Cl1 Cl 0.39694(10) 0.39461(8) 0.29456(7) 0.0479(2) Uani 1 1 d . . . Cl2 Cl 0.38945(11) 0.26806(8) 0.45250(8) 0.0529(2) Uani 1 1 d . . . Cl3 Cl 0.7723(2) 0.88015(16) 0.7971(2) 0.1328(9) Uani 1 1 d . . . Cl4 Cl 0.98919(17) 0.85713(13) 0.70151(13) 0.0915(5) Uani 1 1 d . . . Cl5 Cl 0.9522(2) 0.74576(18) 0.83927(12) 0.1072(6) Uani 1 1 d . . . Cl6 Cl 1.28454(16) 0.72008(16) 0.76637(13) 0.0999(5) Uani 1 1 d . . . Cl7 Cl 1.4331(2) 0.90977(13) 0.81554(15) 0.1064(6) Uani 1 1 d . . . Cl8 Cl 1.50534(19) 0.76675(17) 0.91856(13) 0.1040(6) Uani 1 1 d . . . N1 N 0.6721(3) 0.4956(2) 0.4193(2) 0.0397(7) Uani 1 1 d . . . N2 N 0.6627(3) 0.3963(2) 0.5495(2) 0.0397(7) Uani 1 1 d . . . Pt Pt 0.534777(15) 0.390218(10) 0.430588(9) 0.03728(7) Uani 1 1 d . A . C34 C 0.7242(5) 0.2996(4) 0.7678(3) 0.0576(12) Uani 1 1 d D A . H34A H 0.7449 0.3417 0.8308 0.080 Uiso 0.41(2) 1 calc PR . . H34B H 0.6296 0.2719 0.7552 0.080 Uiso 0.41(2) 1 calc PR . . C35A C 0.806(3) 0.220(2) 0.766(2) 0.062(6) Uani 0.41(2) 1 d PD . . H35A H 0.8955 0.2449 0.7589 0.075 Uiso 0.41(2) 1 calc PR A . H35B H 0.7674 0.1690 0.7100 0.075 Uiso 0.41(2) 1 calc PR . . C36A C 0.823(2) 0.1711(17) 0.8489(17) 0.080(6) Uani 0.41(2) 1 d PD A . H36A H 0.8681 0.1138 0.8329 0.096 Uiso 0.41(2) 1 calc PR . . H36B H 0.8830 0.2165 0.9017 0.096 Uiso 0.41(2) 1 calc PR . . C37A C 0.705(3) 0.1407(14) 0.8798(13) 0.079(7) Uani 0.41(2) 1 d P . . H37A H 0.6448 0.0956 0.8271 0.095 Uiso 0.41(2) 1 calc PR A . H37B H 0.6607 0.1980 0.8970 0.095 Uiso 0.41(2) 1 calc PR . . C38A C 0.726(5) 0.093(3) 0.960(2) 0.087(11) Uani 0.41(2) 1 d P A . H38A H 0.7696 0.0361 0.9436 0.104 Uiso 0.41(2) 1 calc PR . . H38B H 0.6397 0.0732 0.9743 0.104 Uiso 0.41(2) 1 calc PR . . H38C H 0.7808 0.1383 1.0135 0.104 Uiso 0.41(2) 1 calc PR . . C34B C 0.7242 0.2996 0.7678 0.050 Uiso 0.00 1 d PD A 1 H34C H 0.6287 0.2895 0.7696 0.080 Uiso 0.59(2) 1 calc PR B 1 H34D H 0.7723 0.3344 0.8304 0.080 Uiso 0.59(2) 1 calc PR B 1 C35B C 0.772(3) 0.2020(17) 0.7437(17) 0.111(10) Uani 0.59(2) 1 d PD A 1 H35C H 0.8694 0.2118 0.7488 0.133 Uiso 0.59(2) 1 calc PR B 1 H35D H 0.7315 0.1702 0.6786 0.133 Uiso 0.59(2) 1 calc PR B 1 C36B C 0.736(2) 0.1357(9) 0.8096(9) 0.091(6) Uani 0.59(2) 1 d PD A 1 H36C H 0.7648 0.0721 0.7899 0.109 Uiso 0.59(2) 1 calc PR B 1 H36D H 0.6383 0.1252 0.8028 0.109 Uiso 0.59(2) 1 calc PR B 1 C37B C 0.7998(17) 0.1776(9) 0.9154(9) 0.073(4) Uani 0.59(2) 1 d P A 1 H37C H 0.8964 0.1953 0.9219 0.088 Uiso 0.59(2) 1 calc PR B 1 H37D H 0.7621 0.2368 0.9380 0.088 Uiso 0.59(2) 1 calc PR B 1 C38B C 0.774(3) 0.1035(19) 0.9747(18) 0.095(9) Uani 0.59(2) 1 d P A 1 H38D H 0.7524 0.0386 0.9349 0.114 Uiso 0.59(2) 1 calc PR B 1 H38E H 0.6998 0.1186 1.0053 0.114 Uiso 0.59(2) 1 calc PR B 1 H38F H 0.8535 0.1061 1.0220 0.114 Uiso 0.59(2) 1 calc PR B 1 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 C1 0.052(2) 0.039(2) 0.0381(19) 0.0113(16) 0.0034(17) 0.0011(18) C2 0.055(2) 0.041(2) 0.044(2) 0.0162(17) 0.0134(19) 0.0063(19) C3 0.051(2) 0.037(2) 0.045(2) 0.0122(17) 0.0147(18) 0.0046(18) C4 0.043(2) 0.0339(19) 0.0425(19) 0.0092(16) 0.0055(17) 0.0019(17) C5 0.041(2) 0.046(2) 0.049(2) 0.0098(19) 0.0013(18) -0.0012(19) C6 0.045(2) 0.046(2) 0.044(2) 0.0061(18) -0.0015(18) 0.0055(19) C7 0.041(2) 0.043(2) 0.0409(19) 0.0131(17) 0.0042(17) 0.0101(18) C8 0.047(2) 0.050(2) 0.0382(19) 0.0142(18) 0.0046(17) 0.014(2) C9 0.058(3) 0.048(2) 0.041(2) 0.0196(18) 0.0091(19) 0.011(2) C10 0.050(2) 0.044(2) 0.048(2) 0.0185(18) 0.0090(19) 0.0039(19) C11 0.041(2) 0.0347(19) 0.0369(18) 0.0098(15) 0.0044(16) 0.0061(17) C12 0.043(2) 0.0330(19) 0.0370(18) 0.0099(15) 0.0066(16) 0.0034(16) C13 0.056(3) 0.042(2) 0.050(2) 0.0124(19) 0.012(2) 0.003(2) C14 0.065(3) 0.049(3) 0.054(2) 0.017(2) 0.025(2) 0.003(2) C15 0.061(3) 0.044(2) 0.057(2) 0.010(2) 0.026(2) -0.005(2) C16 0.064(3) 0.047(3) 0.084(3) 0.020(2) 0.021(3) 0.001(2) C17 0.083(4) 0.043(3) 0.112(5) 0.023(3) 0.034(4) -0.002(3) C18 0.065(3) 0.057(3) 0.100(4) 0.006(3) 0.026(3) -0.017(3) C19 0.063(3) 0.079(4) 0.088(4) 0.015(3) 0.010(3) -0.014(3) C20 0.071(3) 0.068(3) 0.067(3) 0.022(3) 0.012(3) -0.007(3) C21 0.056(3) 0.052(3) 0.049(2) 0.017(2) 0.009(2) 0.015(2) C22 0.066(3) 0.058(3) 0.041(2) 0.014(2) 0.006(2) 0.020(2) C23 0.055(3) 0.066(3) 0.037(2) 0.014(2) 0.0032(19) 0.022(2) C24 0.068(3) 0.069(3) 0.050(2) 0.019(2) 0.002(2) 0.014(3) C25 0.063(3) 0.082(4) 0.058(3) 0.010(3) -0.002(2) 0.002(3) C26 0.062(3) 0.100(5) 0.052(3) 0.020(3) -0.005(2) 0.020(3) C27 0.079(4) 0.095(4) 0.052(3) 0.036(3) 0.001(3) 0.027(4) C28 0.061(3) 0.079(4) 0.055(3) 0.025(3) 0.001(2) 0.014(3) C29 0.066(3) 0.048(2) 0.045(2) 0.0191(19) 0.013(2) 0.003(2) C30 0.077(3) 0.084(4) 0.080(3) 0.048(3) 0.033(3) 0.033(3) C31 0.083(4) 0.104(5) 0.104(4) 0.070(4) 0.028(4) 0.036(4) C32 0.100(5) 0.091(5) 0.110(5) 0.066(4) 0.015(4) 0.010(4) C33 0.116(5) 0.093(5) 0.101(5) 0.060(4) 0.025(4) 0.014(4) C39 0.059(3) 0.064(3) 0.084(4) -0.001(3) 0.011(3) 0.000(3) C40 0.052(3) 0.061(3) 0.072(3) 0.012(2) 0.008(2) 0.009(2) Cl1 0.0484(5) 0.0470(5) 0.0426(5) 0.0101(4) -0.0054(4) 0.0040(5) Cl2 0.0485(6) 0.0444(6) 0.0632(6) 0.0202(5) 0.0027(5) -0.0079(5) Cl3 0.0992(14) 0.0908(13) 0.195(2) -0.0298(14) 0.0617(16) 0.0111(11) Cl4 0.0882(11) 0.0764(10) 0.1129(12) 0.0197(9) 0.0333(10) 0.0038(8) Cl5 0.0963(12) 0.1441(18) 0.0772(10) 0.0285(11) 0.0090(9) 0.0025(12) Cl6 0.0594(8) 0.1248(15) 0.1035(12) 0.0170(11) 0.0043(8) -0.0097(9) Cl7 0.1271(15) 0.0709(10) 0.1341(15) 0.0310(10) 0.0410(13) 0.0307(10) Cl8 0.0961(12) 0.1255(16) 0.0891(10) 0.0341(11) -0.0057(9) 0.0295(12) N1 0.0449(18) 0.0379(17) 0.0339(15) 0.0097(13) 0.0018(13) 0.0011(15) N2 0.0450(18) 0.0344(16) 0.0409(16) 0.0137(14) 0.0073(14) 0.0016(14) Pt 0.03966(10) 0.03273(9) 0.03743(9) 0.00958(6) 0.00184(6) 0.00131(6) C34 0.070(3) 0.061(3) 0.050(2) 0.028(2) 0.013(2) 0.013(2) C35A 0.084(10) 0.061(13) 0.058(14) 0.022(10) 0.037(10) 0.028(9) C36A 0.086(13) 0.084(13) 0.085(13) 0.045(11) 0.023(10) 0.026(10) C37A 0.113(18) 0.064(9) 0.072(11) 0.032(8) 0.026(11) 0.018(11) C38A 0.14(3) 0.087(17) 0.047(12) 0.019(11) 0.039(18) 0.031(19) C35B 0.25(3) 0.047(8) 0.051(9) 0.024(8) 0.050(13) 0.040(12) C36B 0.175(17) 0.050(6) 0.058(7) 0.028(5) 0.032(9) 0.018(8) C37B 0.097(10) 0.059(6) 0.067(7) 0.032(5) 0.011(7) 0.005(7) C38B 0.15(2) 0.073(9) 0.058(8) 0.038(7) 0.000(10) -0.011(11) _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 C1 N1 1.329(5) . ? C1 C2 1.396(6) . ? C1 H1A 0.9500 . ? C2 C3 1.391(6) . ? C2 C29 1.514(5) . ? C3 C4 1.432(5) . ? C3 C13 1.435(6) . ? C4 C12 1.388(6) . ? C4 C5 1.422(6) . ? C5 C6 1.358(6) . ? C5 H5A 0.9500 . ? C6 C7 1.412(6) . ? C6 H6A 0.9500 . ? C7 C11 1.393(5) . ? C7 C8 1.429(5) . ? C8 C9 1.387(6) . ? C8 C21 1.448(6) . ? C9 C10 1.388(6) . ? C9 C34 1.517(5) . ? C10 N2 1.336(5) . ? C10 H10A 0.9500 . ? C11 N2 1.365(5) . ? C11 C12 1.429(5) . ? C12 N1 1.368(5) . ? C13 C14 1.171(6) . ? C14 C15 1.449(7) . ? C15 C20 1.386(7) . ? C15 C16 1.393(6) . ? C16 C17 1.383(8) . ? C16 H16A 0.9500 . ? C17 C18 1.369(9) . ? C17 H17A 0.9500 . ? C18 C19 1.384(8) . ? C18 H18A 0.9500 . ? C19 C20 1.384(8) . ? C19 H19A 0.9500 . ? C20 H20A 0.9500 . ? C21 C22 1.168(6) . ? C22 C23 1.445(6) . ? C23 C24 1.369(8) . ? C23 C28 1.397(6) . ? C24 C25 1.392(7) . ? C24 H24A 0.9500 . ? C25 C26 1.382(8) . ? C25 H25A 0.9500 . ? C26 C27 1.361(9) . ? C26 H26A 0.9500 . ? C27 C28 1.381(7) . ? C27 H27A 0.9500 . ? C28 H28A 0.9500 . ? C29 C30 1.517(7) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.539(7) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.484(9) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.511(7) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C39 Cl3 1.728(6) . ? C39 Cl5 1.757(6) . ? C39 Cl4 1.759(6) . ? C39 H39 1.0000 . ? C40 Cl8 1.733(5) . ? C40 Cl7 1.740(5) . ? C40 Cl6 1.750(5) . ? C40 H40 1.0000 . ? Cl1 Pt 2.2911(10) . ? Cl2 Pt 2.2942(10) . ? N1 Pt 2.013(3) . ? N2 Pt 2.009(3) . ? C34 C35A 1.49(3) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35A C36A 1.52(3) . ? C35A H35A 0.9900 . ? C35A H35B 0.9900 . ? C36A C37A 1.43(3) . ? C36A H36A 0.9900 . ? C36A H36B 0.9900 . ? C37A C38A 1.48(4) . ? C37A H37A 0.9900 . ? C37A H37B 0.9900 . ? C38A H38A 0.9800 . ? C38A H38B 0.9800 . ? C38A H38C 0.9800 . ? C35B C36B 1.56(2) . ? C35B H35C 0.9900 . ? C35B H35D 0.9900 . ? C36B C37B 1.58(3) . ? C36B H36C 0.9900 . ? C36B H36D 0.9900 . ? C37B C38B 1.54(3) . ? C37B H37C 0.9900 . ? C37B H37D 0.9900 . ? C38B H38D 0.9800 . ? C38B H38E 0.9800 . ? C38B H38F 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 N1 C1 C2 124.3(4) . . ? N1 C1 H1A 117.9 . . ? C2 C1 H1A 117.9 . . ? C3 C2 C1 118.4(3) . . ? C3 C2 C29 121.7(4) . . ? C1 C2 C29 119.8(4) . . ? C2 C3 C4 119.0(4) . . ? C2 C3 C13 122.2(4) . . ? C4 C3 C13 118.8(4) . . ? C12 C4 C5 118.7(3) . . ? C12 C4 C3 117.2(4) . . ? C5 C4 C3 124.1(4) . . ? C6 C5 C4 120.5(4) . . ? C6 C5 H5A 119.7 . . ? C4 C5 H5A 119.7 . . ? C5 C6 C7 122.1(4) . . ? C5 C6 H6A 118.9 . . ? C7 C6 H6A 118.9 . . ? C11 C7 C6 118.2(3) . . ? C11 C7 C8 117.0(4) . . ? C6 C7 C8 124.7(4) . . ? C9 C8 C7 119.2(4) . . ? C9 C8 C21 121.7(4) . . ? C7 C8 C21 119.1(4) . . ? C8 C9 C10 118.9(4) . . ? C8 C9 C34 122.1(4) . . ? C10 C9 C34 119.0(4) . . ? N2 C10 C9 123.7(4) . . ? N2 C10 H10A 118.2 . . ? C9 C10 H10A 118.2 . . ? N2 C11 C7 123.6(3) . . ? N2 C11 C12 116.3(3) . . ? C7 C11 C12 120.1(4) . . ? N1 C12 C4 123.9(3) . . ? N1 C12 C11 115.7(3) . . ? C4 C12 C11 120.4(4) . . ? C14 C13 C3 172.9(5) . . ? C13 C14 C15 177.7(5) . . ? C20 C15 C16 119.7(5) . . ? C20 C15 C14 120.4(4) . . ? C16 C15 C14 119.9(5) . . ? C17 C16 C15 119.7(5) . . ? C17 C16 H16A 120.2 . . ? C15 C16 H16A 120.2 . . ? C18 C17 C16 120.4(5) . . ? C18 C17 H17A 119.8 . . ? C16 C17 H17A 119.8 . . ? C17 C18 C19 120.3(5) . . ? C17 C18 H18A 119.9 . . ? C19 C18 H18A 119.9 . . ? C20 C19 C18 119.9(6) . . ? C20 C19 H19A 120.0 . . ? C18 C19 H19A 120.0 . . ? C19 C20 C15 119.9(5) . . ? C19 C20 H20A 120.0 . . ? C15 C20 H20A 120.0 . . ? C22 C21 C8 177.0(5) . . ? C21 C22 C23 177.2(5) . . ? C24 C23 C28 119.7(4) . . ? C24 C23 C22 120.8(4) . . ? C28 C23 C22 119.5(5) . . ? C23 C24 C25 120.4(5) . . ? C23 C24 H24A 119.8 . . ? C25 C24 H24A 119.8 . . ? C26 C25 C24 119.2(6) . . ? C26 C25 H25A 120.4 . . ? C24 C25 H25A 120.4 . . ? C27 C26 C25 120.6(5) . . ? C27 C26 H26A 119.7 . . ? C25 C26 H26A 119.7 . . ? C26 C27 C28 120.5(5) . . ? C26 C27 H27A 119.7 . . ? C28 C27 H27A 119.7 . . ? C27 C28 C23 119.5(5) . . ? C27 C28 H28A 120.2 . . ? C23 C28 H28A 120.2 . . ? C2 C29 C30 113.3(4) . . ? C2 C29 H29A 108.9 . . ? C30 C29 H29A 108.9 . . ? C2 C29 H29B 108.9 . . ? C30 C29 H29B 108.9 . . ? H29A C29 H29B 107.7 . . ? C29 C30 C31 112.7(4) . . ? C29 C30 H30A 109.1 . . ? C31 C30 H30A 109.1 . . ? C29 C30 H30B 109.1 . . ? C31 C30 H30B 109.1 . . ? H30A C30 H30B 107.8 . . ? C32 C31 C30 114.0(5) . . ? C32 C31 H31A 108.7 . . ? C30 C31 H31A 108.7 . . ? C32 C31 H31B 108.7 . . ? C30 C31 H31B 108.7 . . ? H31A C31 H31B 107.6 . . ? C31 C32 C33 114.0(6) . . ? C31 C32 H32A 108.7 . . ? C33 C32 H32A 108.7 . . ? C31 C32 H32B 108.7 . . ? C33 C32 H32B 108.7 . . ? H32A C32 H32B 107.6 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? Cl3 C39 Cl5 111.7(3) . . ? Cl3 C39 Cl4 111.1(3) . . ? Cl5 C39 Cl4 110.3(3) . . ? Cl3 C39 H39 107.9 . . ? Cl5 C39 H39 107.9 . . ? Cl4 C39 H39 107.9 . . ? Cl8 C40 Cl7 111.1(3) . . ? Cl8 C40 Cl6 110.3(3) . . ? Cl7 C40 Cl6 110.4(3) . . ? Cl8 C40 H40 108.3 . . ? Cl7 C40 H40 108.3 . . ? Cl6 C40 H40 108.3 . . ? C1 N1 C12 117.2(3) . . ? C1 N1 Pt 129.6(3) . . ? C12 N1 Pt 113.2(2) . . ? C10 N2 C11 117.6(3) . . ? C10 N2 Pt 129.2(3) . . ? C11 N2 Pt 113.2(2) . . ? N2 Pt N1 81.59(12) . . ? N2 Pt Cl1 175.62(9) . . ? N1 Pt Cl1 94.21(9) . . ? N2 Pt Cl2 94.18(9) . . ? N1 Pt Cl2 175.69(9) . . ? Cl1 Pt Cl2 90.03(4) . . ? C35A C34 C9 113.6(10) . . ? C35A C34 H34A 108.8 . . ? C9 C34 H34A 108.8 . . ? C35A C34 H34B 108.8 . . ? C9 C34 H34B 108.8 . . ? H34A C34 H34B 107.7 . . ? C34 C35A C36A 118.4(16) . . ? C34 C35A H35A 107.7 . . ? C36A C35A H35A 107.7 . . ? C34 C35A H35B 107.7 . . ? C36A C35A H35B 107.7 . . ? H35A C35A H35B 107.1 . . ? C37A C36A C35A 117.0(19) . . ? C37A C36A H36A 108.0 . . ? C35A C36A H36A 108.0 . . ? C37A C36A H36B 108.0 . . ? C35A C36A H36B 108.0 . . ? H36A C36A H36B 107.3 . . ? C36A C37A C38A 115(2) . . ? C36A C37A H37A 108.4 . . ? C38A C37A H37A 108.4 . . ? C36A C37A H37B 108.4 . . ? C38A C37A H37B 108.4 . . ? H37A C37A H37B 107.5 . . ? C37A C38A H38A 109.5 . . ? C37A C38A H38B 109.5 . . ? H38A C38A H38B 109.5 . . ? C37A C38A H38C 109.5 . . ? H38A C38A H38C 109.5 . . ? H38B C38A H38C 109.5 . . ? C36B C35B H35C 109.4 . . ? C36B C35B H35D 109.4 . . ? H35C C35B H35D 108.0 . . ? C35B C36B C37B 113.9(16) . . ? C35B C36B H36C 108.8 . . ? C37B C36B H36C 108.8 . . ? C35B C36B H36D 108.8 . . ? C37B C36B H36D 108.8 . . ? H36C C36B H36D 107.7 . . ? C38B C37B C36B 111.2(15) . . ? C38B C37B H37C 109.4 . . ? C36B C37B H37C 109.4 . . ? C38B C37B H37D 109.4 . . ? C36B C37B H37D 109.4 . . ? H37C C37B H37D 108.0 . . ? C37B C38B H38D 109.5 . . ? C37B C38B H38E 109.5 . . ? H38D C38B H38E 109.5 . . ? C37B C38B H38F 109.5 . . ? H38D C38B H38F 109.5 . . ? H38E C38B H38F 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 N1 C1 C2 C3 -1.1(6) . . . . ? N1 C1 C2 C29 -179.6(4) . . . . ? C1 C2 C3 C4 2.8(6) . . . . ? C29 C2 C3 C4 -178.6(4) . . . . ? C1 C2 C3 C13 -175.8(4) . . . . ? C29 C2 C3 C13 2.8(6) . . . . ? C2 C3 C4 C12 -2.5(6) . . . . ? C13 C3 C4 C12 176.1(4) . . . . ? C2 C3 C4 C5 177.7(4) . . . . ? C13 C3 C4 C5 -3.7(6) . . . . ? C12 C4 C5 C6 -0.8(6) . . . . ? C3 C4 C5 C6 179.0(4) . . . . ? C4 C5 C6 C7 0.0(6) . . . . ? C5 C6 C7 C11 0.6(6) . . . . ? C5 C6 C7 C8 -177.4(4) . . . . ? C11 C7 C8 C9 0.6(6) . . . . ? C6 C7 C8 C9 178.6(4) . . . . ? C11 C7 C8 C21 179.8(4) . . . . ? C6 C7 C8 C21 -2.1(6) . . . . ? C7 C8 C9 C10 0.5(6) . . . . ? C21 C8 C9 C10 -178.8(4) . . . . ? C7 C8 C9 C34 179.8(4) . . . . ? C21 C8 C9 C34 0.5(6) . . . . ? C8 C9 C10 N2 -0.8(6) . . . . ? C34 C9 C10 N2 179.8(4) . . . . ? C6 C7 C11 N2 -179.5(4) . . . . ? C8 C7 C11 N2 -1.3(6) . . . . ? C6 C7 C11 C12 -0.4(5) . . . . ? C8 C7 C11 C12 177.7(3) . . . . ? C5 C4 C12 N1 -179.8(4) . . . . ? C3 C4 C12 N1 0.4(6) . . . . ? C5 C4 C12 C11 0.9(6) . . . . ? C3 C4 C12 C11 -178.9(3) . . . . ? N2 C11 C12 N1 -0.5(5) . . . . ? C7 C11 C12 N1 -179.7(3) . . . . ? N2 C11 C12 C4 178.8(3) . . . . ? C7 C11 C12 C4 -0.3(6) . . . . ? C20 C15 C16 C17 -0.8(7) . . . . ? C14 C15 C16 C17 179.9(5) . . . . ? C15 C16 C17 C18 0.1(8) . . . . ? C16 C17 C18 C19 0.9(9) . . . . ? C17 C18 C19 C20 -1.3(9) . . . . ? C18 C19 C20 C15 0.6(9) . . . . ? C16 C15 C20 C19 0.4(8) . . . . ? C14 C15 C20 C19 179.8(5) . . . . ? C28 C23 C24 C25 1.8(7) . . . . ? C22 C23 C24 C25 -176.5(5) . . . . ? C23 C24 C25 C26 -0.7(8) . . . . ? C24 C25 C26 C27 -0.2(9) . . . . ? C25 C26 C27 C28 -0.1(9) . . . . ? C26 C27 C28 C23 1.3(8) . . . . ? C24 C23 C28 C27 -2.1(8) . . . . ? C22 C23 C28 C27 176.2(5) . . . . ? C3 C2 C29 C30 -86.1(6) . . . . ? C1 C2 C29 C30 92.4(5) . . . . ? C2 C29 C30 C31 -179.3(5) . . . . ? C29 C30 C31 C32 -70.1(8) . . . . ? C30 C31 C32 C33 177.4(6) . . . . ? C2 C1 N1 C12 -1.0(6) . . . . ? C2 C1 N1 Pt 177.4(3) . . . . ? C4 C12 N1 C1 1.4(6) . . . . ? C11 C12 N1 C1 -179.3(3) . . . . ? C4 C12 N1 Pt -177.4(3) . . . . ? C11 C12 N1 Pt 1.9(4) . . . . ? C9 C10 N2 C11 0.1(6) . . . . ? C9 C10 N2 Pt -176.2(3) . . . . ? C7 C11 N2 C10 1.0(6) . . . . ? C12 C11 N2 C10 -178.1(3) . . . . ? C7 C11 N2 Pt 177.9(3) . . . . ? C12 C11 N2 Pt -1.2(4) . . . . ? C10 N2 Pt N1 178.2(4) . . . . ? C11 N2 Pt N1 1.7(3) . . . . ? C10 N2 Pt Cl2 -2.6(3) . . . . ? C11 N2 Pt Cl2 -179.1(2) . . . . ? C1 N1 Pt N2 179.5(4) . . . . ? C12 N1 Pt N2 -2.0(3) . . . . ? C1 N1 Pt Cl1 -1.8(3) . . . . ? C12 N1 Pt Cl1 176.7(2) . . . . ? C8 C9 C34 C35A -77.8(15) . . . . ? C10 C9 C34 C35A 101.5(15) . . . . ? C9 C34 C35A C36A 163.3(18) . . . . ? C34 C35A C36A C37A 49(4) . . . . ? C35A C36A C37A C38A 179(2) . . . . ? C35B C36B C37B C38B -173.0(19) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.001 _refine_diff_density_min -1.529 _refine_diff_density_rms 0.103