# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_contact_author ;Prof Ronny Neumann Department of Organic Chemistry Weizmann Institute of Science Rehovot 76100 ISRAEL ; _publ_contact_author_email RONNY.NEUMANN@WEIZMANN.AC.IL loop_ _publ_author_name R.Neumann 'Olena Branytska ' 'Linda Shimon ' _publ_contact_author_name 'Prof Ronny Neumann' data_n107a _database_code_depnum_ccdc_archive 'CCDC 652837' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18.50 H23.50 Cl6.50 N3 Pt' _chemical_formula_weight 713.42 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1610(3) _cell_length_b 15.0510(4) _cell_length_c 15.2210(3) _cell_angle_alpha 98.9290(17) _cell_angle_beta 94.3500(16) _cell_angle_gamma 90.9850(11) _cell_volume 2517.54(11) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 11055 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 27.48 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.882 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1376 _exptl_absorpt_coefficient_mu 6.275 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5726 _exptl_absorpt_correction_T_max 0.7444 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11399 _diffrn_reflns_av_R_equivalents 0.0460 _diffrn_reflns_av_sigmaI/netI 0.0341 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.60 _diffrn_reflns_theta_max 27.42 _reflns_number_total 11399 _reflns_number_gt 9756 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect package (Bruker Nonius)' _computing_cell_refinement HKL _computing_data_reduction HKL _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^)+(0.0303P)^2^+3.9345P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11399 _refine_ls_number_parameters 524 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0366 _refine_ls_R_factor_gt 0.0280 _refine_ls_wR_factor_ref 0.0697 _refine_ls_wR_factor_gt 0.0660 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.076 _refine_ls_shift/su_max 0.002 _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 0.161691(13) 0.619112(9) 0.269015(9) 0.02199(5) Uani 1 1 d . . . Cl1 Cl 0.20146(10) 0.71797(6) 0.17463(6) 0.0328(2) Uani 1 1 d . . . Cl2 Cl 0.11064(9) 0.50841(6) 0.14927(6) 0.02775(19) Uani 1 1 d . . . N1 N 0.1399(3) 0.5401(2) 0.3617(2) 0.0220(6) Uani 1 1 d . . . C1 C 0.1029(4) 0.4544(2) 0.3504(3) 0.0272(8) Uani 1 1 d . . . H1A H 0.0812 0.4233 0.2920 0.033 Uiso 1 1 calc R . . C2 C 0.0956(4) 0.4098(3) 0.4240(3) 0.0319(9) Uani 1 1 d . . . H2A H 0.0678 0.3487 0.4141 0.038 Uiso 1 1 calc R . . N3 N 0.1260(3) 0.4493(2) 0.5074(2) 0.0329(8) Uani 1 1 d . . . H3A H 0.1212 0.4201 0.5529 0.039 Uiso 1 1 calc R . . C4 C 0.1641(4) 0.5351(3) 0.5188(3) 0.0311(9) Uani 1 1 d . . . H4A H 0.1880 0.5650 0.5773 0.037 Uiso 1 1 calc R . . C5 C 0.1698(3) 0.5821(2) 0.4468(2) 0.0249(8) Uani 1 1 d . . . C6 C 0.1975(4) 0.6773(2) 0.4543(2) 0.0249(8) Uani 1 1 d . . . H6A H 0.2159 0.7143 0.5104 0.030 Uiso 1 1 calc R . . N7 N 0.1956(3) 0.70892(19) 0.3801(2) 0.0222(6) Uani 1 1 d . . . C8 C 0.2038(3) 0.8060(2) 0.3827(2) 0.0224(7) Uani 1 1 d . . . C9 C 0.0952(4) 0.8506(2) 0.3797(2) 0.0263(8) Uani 1 1 d . . . C10 C 0.1017(4) 0.9444(3) 0.3835(3) 0.0336(9) Uani 1 1 d . . . H10A H 0.0300 0.9775 0.3834 0.040 Uiso 1 1 calc R . . C11 C 0.2120(4) 0.9889(3) 0.3874(3) 0.0366(10) Uani 1 1 d . . . H11A H 0.2154 1.0525 0.3904 0.044 Uiso 1 1 calc R . . C12 C 0.3177(4) 0.9416(3) 0.3871(3) 0.0327(9) Uani 1 1 d . . . H12A H 0.3926 0.9731 0.3887 0.039 Uiso 1 1 calc R . . C13 C 0.3157(4) 0.8487(3) 0.3846(2) 0.0276(8) Uani 1 1 d . B . C14 C -0.0273(4) 0.8012(3) 0.3714(3) 0.0300(8) Uani 1 1 d . . . H14A H -0.0137 0.7350 0.3621 0.036 Uiso 1 1 calc R . . C15 C -0.1053(4) 0.8229(3) 0.2912(3) 0.0430(11) Uani 1 1 d . . . H15A H -0.0630 0.8072 0.2370 0.065 Uiso 1 1 calc R . . H15B H -0.1218 0.8872 0.2999 0.065 Uiso 1 1 calc R . . H15C H -0.1813 0.7880 0.2851 0.065 Uiso 1 1 calc R . . C16 C -0.0924(5) 0.8252(4) 0.4568(3) 0.0469(12) Uani 1 1 d . . . H16A H -0.1702 0.7927 0.4499 0.070 Uiso 1 1 calc R . . H16B H -0.1052 0.8901 0.4677 0.070 Uiso 1 1 calc R . . H16C H -0.0434 0.8081 0.5074 0.070 Uiso 1 1 calc R . . C17 C 0.4316(4) 0.7979(3) 0.3819(3) 0.0341(9) Uani 1 1 d . . . H17A H 0.4159 0.7314 0.3740 0.041 Uiso 1 1 calc R A 1 C18 C 0.5090(6) 0.8229(4) 0.3131(4) 0.0655(17) Uani 1 1 d . B . H18A H 0.5828 0.7886 0.3138 0.098 Uiso 1 1 calc R . . H18B H 0.5296 0.8874 0.3264 0.098 Uiso 1 1 calc R . . H18C H 0.4654 0.8092 0.2541 0.098 Uiso 1 1 calc R . . C19A C 0.5184(11) 0.8329(9) 0.4713(8) 0.054(3) Uiso 0.50 1 d P B 1 H19A H 0.5881 0.7944 0.4732 0.082 Uiso 0.50 1 calc PR B 1 H19B H 0.4738 0.8303 0.5240 0.082 Uiso 0.50 1 calc PR B 1 H19C H 0.5456 0.8950 0.4708 0.082 Uiso 0.50 1 calc PR B 1 C19B C 0.4865(10) 0.7937(8) 0.4715(7) 0.047(2) Uiso 0.50 1 d P B 2 H19D H 0.5593 0.7585 0.4671 0.071 Uiso 0.50 1 calc PR B 2 H19E H 0.4295 0.7652 0.5052 0.071 Uiso 0.50 1 calc PR B 2 H19F H 0.5074 0.8548 0.5022 0.071 Uiso 0.50 1 calc PR B 2 Pt2 Pt 0.840078(12) 0.295213(9) 0.211137(9) 0.02195(5) Uani 1 1 d . . . Cl3 Cl 0.68493(8) 0.31729(6) 0.30142(6) 0.02732(19) Uani 1 1 d . . . Cl4 Cl 0.93745(9) 0.21696(6) 0.31194(6) 0.0294(2) Uani 1 1 d . . . N20 N 0.9719(3) 0.2841(2) 0.1280(2) 0.0221(6) Uani 1 1 d . . . C21 C 1.0773(4) 0.2448(3) 0.1374(3) 0.0307(9) Uani 1 1 d . . . H21A H 1.0970 0.2172 0.1884 0.037 Uiso 1 1 calc R . . C22 C 1.1584(4) 0.2446(3) 0.0719(3) 0.0363(10) Uani 1 1 d . . . H22A H 1.2323 0.2151 0.0790 0.044 Uiso 1 1 calc R . . N23 N 1.1369(3) 0.2838(2) 0.0000(2) 0.0342(8) Uani 1 1 d . . . H23A H 1.1897 0.2837 -0.0400 0.041 Uiso 1 1 calc R . . C24 C 1.0317(3) 0.3231(3) -0.0085(3) 0.0269(8) Uani 1 1 d . . . H24A H 1.0133 0.3512 -0.0594 0.032 Uiso 1 1 calc R . . C25 C 0.9482(3) 0.3246(2) 0.0545(2) 0.0230(7) Uani 1 1 d . . . C26 C 0.8317(3) 0.3648(2) 0.0498(2) 0.0235(7) Uani 1 1 d . . . H26A H 0.8056 0.3942 0.0012 0.028 Uiso 1 1 calc R . . N27 N 0.7646(3) 0.3590(2) 0.1140(2) 0.0223(6) Uani 1 1 d . . . C28 C 0.6449(3) 0.3960(3) 0.1093(2) 0.0239(8) Uani 1 1 d . . . C29 C 0.5525(4) 0.3465(3) 0.0549(2) 0.0282(8) Uani 1 1 d . . . C30 C 0.4429(4) 0.3872(3) 0.0474(3) 0.0356(10) Uani 1 1 d . . . H30A H 0.3786 0.3562 0.0099 0.043 Uiso 1 1 calc R . . C31 C 0.4245(4) 0.4728(3) 0.0935(3) 0.0374(10) Uani 1 1 d . . . H31A H 0.3488 0.4998 0.0866 0.045 Uiso 1 1 calc R . . C32 C 0.5162(4) 0.5180(3) 0.1492(3) 0.0333(9) Uani 1 1 d . . . H32A H 0.5023 0.5757 0.1816 0.040 Uiso 1 1 calc R . . C33 C 0.6296(4) 0.4808(3) 0.1591(2) 0.0264(8) Uani 1 1 d . . . C34 C 0.5694(4) 0.2501(3) 0.0090(3) 0.0335(9) Uani 1 1 d . . . H34A H 0.6534 0.2458 -0.0095 0.040 Uiso 1 1 calc R . . C35 C 0.5534(5) 0.1843(3) 0.0740(3) 0.0456(12) Uani 1 1 d . . . H35A H 0.6092 0.2012 0.1271 0.068 Uiso 1 1 calc R . . H35B H 0.5700 0.1234 0.0453 0.068 Uiso 1 1 calc R . . H35C H 0.4706 0.1860 0.0914 0.068 Uiso 1 1 calc R . . C36 C 0.4826(6) 0.2225(4) -0.0746(3) 0.0553(14) Uani 1 1 d . . . H36A H 0.4931 0.2644 -0.1169 0.083 Uiso 1 1 calc R . . H36B H 0.3997 0.2241 -0.0575 0.083 Uiso 1 1 calc R . . H36C H 0.4999 0.1614 -0.1025 0.083 Uiso 1 1 calc R . . C37 C 0.7319(4) 0.5316(3) 0.2179(3) 0.0329(9) Uani 1 1 d . . . H37A H 0.7920 0.4868 0.2331 0.039 Uiso 1 1 calc R . . C38 C 0.7942(4) 0.5968(3) 0.1668(3) 0.0396(10) Uani 1 1 d . . . H38A H 0.8202 0.5635 0.1112 0.059 Uiso 1 1 calc R . . H38B H 0.8644 0.6256 0.2036 0.059 Uiso 1 1 calc R . . H38C H 0.7380 0.6429 0.1529 0.059 Uiso 1 1 calc R . . C39 C 0.6901(5) 0.5810(3) 0.3054(3) 0.0451(11) Uani 1 1 d . . . H39A H 0.6507 0.5379 0.3368 0.068 Uiso 1 1 calc R . . H39B H 0.6331 0.6270 0.2925 0.068 Uiso 1 1 calc R . . H39C H 0.7596 0.6097 0.3430 0.068 Uiso 1 1 calc R . . C40 C 0.6781(4) 0.0793(3) 0.2856(3) 0.0307(9) Uani 1 1 d . . . H40A H 0.7159 0.1388 0.2805 0.037 Uiso 1 1 calc R . . Cl5 Cl 0.52176(10) 0.09134(8) 0.28425(8) 0.0434(3) Uani 1 1 d . . . Cl6 Cl 0.73515(11) 0.04751(8) 0.38672(7) 0.0427(3) Uani 1 1 d . . . Cl7 Cl 0.71406(14) 0.00072(10) 0.19394(8) 0.0556(3) Uani 1 1 d . . . C41 C 0.3948(4) 0.3154(3) 0.3468(3) 0.0328(9) Uani 1 1 d . . . H41A H 0.4704 0.2815 0.3381 0.039 Uiso 1 1 calc R . . Cl8 Cl 0.27723(10) 0.23788(7) 0.35550(8) 0.0393(2) Uani 1 1 d . . . Cl9 Cl 0.36307(12) 0.36943(10) 0.25481(9) 0.0539(3) Uani 1 1 d . . . Cl10 Cl 0.41790(13) 0.39539(11) 0.44448(10) 0.0670(4) Uani 1 1 d . . . C42 C 0.1567(5) 0.9448(3) 0.1304(3) 0.0436(11) Uani 1 1 d . . . H42A H 0.1670 0.8950 0.1666 0.052 Uiso 1 1 calc R . . Cl11 Cl 0.28688(18) 1.01196(15) 0.14701(13) 0.0935(6) Uani 1 1 d . . . Cl12 Cl 0.03638(18) 1.00810(14) 0.16609(13) 0.0896(6) Uani 1 1 d . . . Cl13 Cl 0.13518(19) 0.89763(10) 0.01752(11) 0.0786(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02632(8) 0.01838(7) 0.02165(8) 0.00425(5) 0.00199(5) 0.00061(5) Cl1 0.0516(6) 0.0257(5) 0.0218(4) 0.0077(3) 0.0013(4) -0.0065(4) Cl2 0.0334(5) 0.0231(4) 0.0252(4) -0.0003(3) 0.0013(4) -0.0014(4) N1 0.0228(16) 0.0210(15) 0.0233(15) 0.0059(12) 0.0036(12) 0.0031(12) C1 0.033(2) 0.0207(18) 0.028(2) 0.0027(15) 0.0067(16) 0.0014(15) C2 0.036(2) 0.0170(18) 0.044(2) 0.0057(16) 0.0086(18) -0.0001(16) N3 0.043(2) 0.0240(17) 0.0355(19) 0.0145(14) 0.0056(15) 0.0006(15) C4 0.040(2) 0.0248(19) 0.030(2) 0.0102(16) 0.0027(17) 0.0011(17) C5 0.028(2) 0.0214(18) 0.0256(19) 0.0052(14) 0.0031(15) 0.0010(15) C6 0.031(2) 0.0204(18) 0.0236(18) 0.0027(14) 0.0039(15) -0.0033(15) N7 0.0273(17) 0.0163(14) 0.0246(16) 0.0068(12) 0.0050(12) 0.0031(12) C8 0.034(2) 0.0160(16) 0.0180(17) 0.0062(13) 0.0030(14) 0.0017(14) C9 0.038(2) 0.0201(18) 0.0216(18) 0.0055(14) 0.0048(15) 0.0031(15) C10 0.048(3) 0.0199(19) 0.034(2) 0.0047(16) 0.0082(18) 0.0068(17) C11 0.059(3) 0.0182(19) 0.035(2) 0.0071(16) 0.016(2) 0.0024(18) C12 0.047(3) 0.0225(19) 0.029(2) 0.0038(15) 0.0078(18) -0.0074(17) C13 0.038(2) 0.0240(19) 0.0220(18) 0.0068(14) 0.0034(15) -0.0030(16) C14 0.031(2) 0.0240(19) 0.036(2) 0.0060(16) 0.0054(17) 0.0061(16) C15 0.044(3) 0.045(3) 0.039(3) 0.007(2) -0.003(2) 0.003(2) C16 0.047(3) 0.054(3) 0.041(3) 0.007(2) 0.009(2) -0.004(2) C17 0.035(2) 0.025(2) 0.045(2) 0.0116(17) 0.0042(18) 0.0003(17) C18 0.062(4) 0.077(4) 0.072(4) 0.037(3) 0.036(3) 0.033(3) Pt2 0.02309(8) 0.02193(8) 0.02198(8) 0.00805(5) 0.00028(5) -0.00178(5) Cl3 0.0281(5) 0.0295(5) 0.0266(4) 0.0100(4) 0.0055(4) 0.0001(4) Cl4 0.0282(5) 0.0325(5) 0.0305(5) 0.0168(4) -0.0031(4) -0.0016(4) N20 0.0221(16) 0.0227(15) 0.0218(15) 0.0046(12) 0.0015(12) -0.0022(12) C21 0.026(2) 0.037(2) 0.032(2) 0.0148(17) 0.0032(16) 0.0029(17) C22 0.027(2) 0.045(3) 0.040(2) 0.0156(19) 0.0046(17) 0.0083(18) N23 0.0296(19) 0.044(2) 0.0312(18) 0.0089(15) 0.0076(14) 0.0023(15) C24 0.026(2) 0.0281(19) 0.0275(19) 0.0052(15) 0.0037(15) -0.0008(15) C25 0.0251(19) 0.0228(18) 0.0211(17) 0.0058(14) -0.0010(14) -0.0016(14) C26 0.0245(19) 0.0262(18) 0.0207(17) 0.0082(14) -0.0002(14) -0.0037(15) N27 0.0240(16) 0.0207(15) 0.0225(15) 0.0052(12) 0.0004(12) 0.0005(12) C28 0.0201(18) 0.031(2) 0.0241(18) 0.0157(15) 0.0025(14) 0.0023(15) C29 0.029(2) 0.037(2) 0.0224(18) 0.0139(16) 0.0052(15) -0.0013(16) C30 0.021(2) 0.058(3) 0.033(2) 0.027(2) -0.0011(16) -0.0047(18) C31 0.027(2) 0.056(3) 0.038(2) 0.029(2) 0.0111(18) 0.0119(19) C32 0.036(2) 0.035(2) 0.036(2) 0.0220(18) 0.0112(18) 0.0126(18) C33 0.030(2) 0.030(2) 0.0233(18) 0.0147(15) 0.0064(15) 0.0055(16) C34 0.031(2) 0.039(2) 0.030(2) 0.0092(17) -0.0013(17) -0.0076(18) C35 0.062(3) 0.042(3) 0.035(2) 0.015(2) -0.007(2) -0.006(2) C36 0.077(4) 0.048(3) 0.037(3) 0.007(2) -0.019(3) -0.014(3) C37 0.042(2) 0.027(2) 0.031(2) 0.0108(16) 0.0024(17) 0.0064(17) C38 0.040(3) 0.033(2) 0.047(3) 0.0098(19) 0.003(2) -0.0076(19) C39 0.065(3) 0.035(2) 0.036(2) 0.0050(19) 0.006(2) 0.010(2) C40 0.029(2) 0.030(2) 0.036(2) 0.0118(17) 0.0004(16) -0.0015(16) Cl5 0.0321(6) 0.0490(6) 0.0543(7) 0.0242(5) 0.0040(5) -0.0031(5) Cl6 0.0510(7) 0.0438(6) 0.0345(6) 0.0124(5) -0.0016(5) 0.0041(5) Cl7 0.0700(9) 0.0607(8) 0.0358(6) 0.0055(5) 0.0032(6) 0.0215(7) C41 0.033(2) 0.035(2) 0.033(2) 0.0114(17) 0.0072(17) -0.0025(17) Cl8 0.0331(6) 0.0369(5) 0.0520(6) 0.0198(5) 0.0050(5) -0.0027(4) Cl9 0.0526(7) 0.0645(8) 0.0559(7) 0.0387(6) 0.0153(6) 0.0050(6) Cl10 0.0526(8) 0.0811(10) 0.0574(8) -0.0219(7) 0.0117(6) -0.0190(7) C42 0.047(3) 0.037(2) 0.049(3) 0.015(2) -0.004(2) 0.001(2) Cl11 0.0768(12) 0.1181(16) 0.0782(12) 0.0085(11) -0.0168(9) -0.0472(11) Cl12 0.0853(12) 0.1086(14) 0.0986(13) 0.0690(12) 0.0417(10) 0.0510(11) Cl13 0.1241(15) 0.0488(8) 0.0551(9) -0.0013(6) -0.0217(9) -0.0108(9) _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 N7 2.002(3) . ? Pt1 N1 2.007(3) . ? Pt1 Cl1 2.2831(9) . ? Pt1 Cl2 2.3000(9) . ? N1 C1 1.329(5) . ? N1 C5 1.364(5) . ? C1 C2 1.400(6) . ? C1 H1A 0.9500 . ? C2 N3 1.331(5) . ? C2 H2A 0.9500 . ? N3 C4 1.334(5) . ? N3 H3A 0.8800 . ? C4 C5 1.397(5) . ? C4 H4A 0.9500 . ? C5 C6 1.446(5) . ? C6 N7 1.291(5) . ? C6 H6A 0.9500 . ? N7 C8 1.457(4) . ? C8 C13 1.391(5) . ? C8 C9 1.396(6) . ? C9 C10 1.404(5) . ? C9 C14 1.532(6) . ? C10 C11 1.385(6) . ? C10 H10A 0.9500 . ? C11 C12 1.388(6) . ? C11 H11A 0.9500 . ? C12 C13 1.393(5) . ? C12 H12A 0.9500 . ? C13 C17 1.514(6) . ? C14 C15 1.526(6) . ? C14 C16 1.535(6) . ? C14 H14A 1.0000 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C19B 1.462(11) . ? C17 C18 1.495(7) . ? C17 C19A 1.620(13) . ? C17 H17A 1.0000 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19A H19A 0.9800 . ? C19A H19B 0.9800 . ? C19A H19C 0.9800 . ? C19B H19D 0.9800 . ? C19B H19E 0.9800 . ? C19B H19F 0.9800 . ? Pt2 N20 2.005(3) . ? Pt2 N27 2.024(3) . ? Pt2 Cl3 2.2883(9) . ? Pt2 Cl4 2.2966(9) . ? N20 C21 1.333(5) . ? N20 C25 1.365(5) . ? C21 C22 1.397(6) . ? C21 H21A 0.9500 . ? C22 N23 1.329(5) . ? C22 H22A 0.9500 . ? N23 C24 1.330(5) . ? N23 H23A 0.8800 . ? C24 C25 1.385(5) . ? C24 H24A 0.9500 . ? C25 C26 1.445(5) . ? C26 N27 1.287(5) . ? C26 H26A 0.9500 . ? N27 C28 1.458(5) . ? C28 C33 1.398(6) . ? C28 C29 1.399(5) . ? C29 C30 1.382(6) . ? C29 C34 1.531(6) . ? C30 C31 1.395(7) . ? C30 H30A 0.9500 . ? C31 C32 1.377(7) . ? C31 H31A 0.9500 . ? C32 C33 1.400(6) . ? C32 H32A 0.9500 . ? C33 C37 1.514(6) . ? C34 C35 1.522(6) . ? C34 C36 1.537(6) . ? C34 H34A 1.0000 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C39 1.531(6) . ? C37 C38 1.532(6) . ? C37 H37A 1.0000 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 Cl5 1.756(4) . ? C40 Cl6 1.759(4) . ? C40 Cl7 1.759(4) . ? C40 H40A 1.0000 . ? C41 Cl9 1.742(4) . ? C41 Cl10 1.761(4) . ? C41 Cl8 1.767(4) . ? C41 H41A 1.0000 . ? C42 Cl12 1.733(5) . ? C42 Cl11 1.735(5) . ? C42 Cl13 1.751(5) . ? C42 H42A 1.0000 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N7 Pt1 N1 79.85(12) . . ? N7 Pt1 Cl1 94.71(8) . . ? N1 Pt1 Cl1 173.72(9) . . ? N7 Pt1 Cl2 174.33(9) . . ? N1 Pt1 Cl2 95.16(9) . . ? Cl1 Pt1 Cl2 90.41(3) . . ? C1 N1 C5 117.7(3) . . ? C1 N1 Pt1 128.7(3) . . ? C5 N1 Pt1 113.6(2) . . ? N1 C1 C2 120.4(4) . . ? N1 C1 H1A 119.8 . . ? C2 C1 H1A 119.8 . . ? N3 C2 C1 122.7(4) . . ? N3 C2 H2A 118.6 . . ? C1 C2 H2A 118.6 . . ? C2 N3 C4 117.0(3) . . ? C2 N3 H3A 121.5 . . ? C4 N3 H3A 121.5 . . ? N3 C4 C5 121.7(4) . . ? N3 C4 H4A 119.2 . . ? C5 C4 H4A 119.2 . . ? N1 C5 C4 120.5(3) . . ? N1 C5 C6 114.3(3) . . ? C4 C5 C6 125.0(4) . . ? N7 C6 C5 115.9(3) . . ? N7 C6 H6A 122.1 . . ? C5 C6 H6A 122.1 . . ? C6 N7 C8 119.0(3) . . ? C6 N7 Pt1 115.9(2) . . ? C8 N7 Pt1 124.7(2) . . ? C13 C8 C9 123.7(3) . . ? C13 C8 N7 119.8(3) . . ? C9 C8 N7 116.5(3) . . ? C8 C9 C10 117.1(4) . . ? C8 C9 C14 122.7(3) . . ? C10 C9 C14 120.2(4) . . ? C11 C10 C9 120.4(4) . . ? C11 C10 H10A 119.8 . . ? C9 C10 H10A 119.8 . . ? C10 C11 C12 120.6(4) . . ? C10 C11 H11A 119.7 . . ? C12 C11 H11A 119.7 . . ? C11 C12 C13 121.0(4) . . ? C11 C12 H12A 119.5 . . ? C13 C12 H12A 119.5 . . ? C8 C13 C12 117.2(4) . . ? C8 C13 C17 122.6(3) . . ? C12 C13 C17 120.3(4) . . ? C15 C14 C9 110.8(3) . . ? C15 C14 C16 110.1(4) . . ? C9 C14 C16 111.1(4) . . ? C15 C14 H14A 108.3 . . ? C9 C14 H14A 108.3 . . ? C16 C14 H14A 108.3 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C19B C17 C18 118.9(6) . . ? C19B C17 C13 111.9(5) . . ? C18 C17 C13 112.3(4) . . ? C19B C17 C19A 24.9(5) . . ? C18 C17 C19A 99.7(6) . . ? C13 C17 C19A 109.8(5) . . ? C19B C17 H17A 88.6 . . ? C18 C17 H17A 111.5 . . ? C13 C17 H17A 111.5 . . ? C19A C17 H17A 111.5 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19A H19A 109.5 . . ? C17 C19A H19B 109.5 . . ? C17 C19A H19C 109.5 . . ? C17 C19B H19D 109.5 . . ? C17 C19B H19E 109.5 . . ? H19D C19B H19E 109.5 . . ? C17 C19B H19F 109.5 . . ? H19D C19B H19F 109.5 . . ? H19E C19B H19F 109.5 . . ? N20 Pt2 N27 80.36(12) . . ? N20 Pt2 Cl3 175.62(9) . . ? N27 Pt2 Cl3 95.66(9) . . ? N20 Pt2 Cl4 94.63(9) . . ? N27 Pt2 Cl4 174.71(9) . . ? Cl3 Pt2 Cl4 89.41(3) . . ? C21 N20 C25 118.2(3) . . ? C21 N20 Pt2 128.1(3) . . ? C25 N20 Pt2 113.6(2) . . ? N20 C21 C22 119.7(4) . . ? N20 C21 H21A 120.2 . . ? C22 C21 H21A 120.2 . . ? N23 C22 C21 122.9(4) . . ? N23 C22 H22A 118.5 . . ? C21 C22 H22A 118.5 . . ? C22 N23 C24 116.9(4) . . ? C22 N23 H23A 121.5 . . ? C24 N23 H23A 121.5 . . ? N23 C24 C25 122.2(4) . . ? N23 C24 H24A 118.9 . . ? C25 C24 H24A 118.9 . . ? N20 C25 C24 120.1(3) . . ? N20 C25 C26 114.2(3) . . ? C24 C25 C26 125.7(3) . . ? N27 C26 C25 117.4(3) . . ? N27 C26 H26A 121.3 . . ? C25 C26 H26A 121.3 . . ? C26 N27 C28 118.6(3) . . ? C26 N27 Pt2 114.3(3) . . ? C28 N27 Pt2 127.1(2) . . ? C33 C28 C29 123.6(4) . . ? C33 C28 N27 117.4(3) . . ? C29 C28 N27 119.0(3) . . ? C30 C29 C28 116.9(4) . . ? C30 C29 C34 121.2(4) . . ? C28 C29 C34 121.9(4) . . ? C29 C30 C31 121.6(4) . . ? C29 C30 H30A 119.2 . . ? C31 C30 H30A 119.2 . . ? C32 C31 C30 119.9(4) . . ? C32 C31 H31A 120.1 . . ? C30 C31 H31A 120.1 . . ? C31 C32 C33 121.3(4) . . ? C31 C32 H32A 119.4 . . ? C33 C32 H32A 119.4 . . ? C28 C33 C32 116.7(4) . . ? C28 C33 C37 121.8(3) . . ? C32 C33 C37 121.4(4) . . ? C35 C34 C29 110.2(4) . . ? C35 C34 C36 109.1(4) . . ? C29 C34 C36 113.0(4) . . ? C35 C34 H34A 108.1 . . ? C29 C34 H34A 108.1 . . ? C36 C34 H34A 108.1 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C33 C37 C39 112.2(4) . . ? C33 C37 C38 110.1(3) . . ? C39 C37 C38 111.1(4) . . ? C33 C37 H37A 107.8 . . ? C39 C37 H37A 107.8 . . ? C38 C37 H37A 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 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? Cl5 C40 Cl6 110.6(2) . . ? Cl5 C40 Cl7 110.3(2) . . ? Cl6 C40 Cl7 111.0(2) . . ? Cl5 C40 H40A 108.3 . . ? Cl6 C40 H40A 108.3 . . ? Cl7 C40 H40A 108.3 . . ? Cl9 C41 Cl10 110.0(2) . . ? Cl9 C41 Cl8 110.2(2) . . ? Cl10 C41 Cl8 111.2(2) . . ? Cl9 C41 H41A 108.5 . . ? Cl10 C41 H41A 108.5 . . ? Cl8 C41 H41A 108.5 . . ? Cl12 C42 Cl11 109.6(3) . . ? Cl12 C42 Cl13 112.3(3) . . ? Cl11 C42 Cl13 109.0(3) . . ? Cl12 C42 H42A 108.7 . . ? Cl11 C42 H42A 108.7 . . ? Cl13 C42 H42A 108.7 . . ? 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 N7 Pt1 N1 C1 174.8(3) . . . . ? Cl1 Pt1 N1 C1 -154.9(7) . . . . ? Cl2 Pt1 N1 C1 -2.5(3) . . . . ? N7 Pt1 N1 C5 -6.3(3) . . . . ? Cl1 Pt1 N1 C5 24.0(10) . . . . ? Cl2 Pt1 N1 C5 176.4(2) . . . . ? C5 N1 C1 C2 -0.1(6) . . . . ? Pt1 N1 C1 C2 178.7(3) . . . . ? N1 C1 C2 N3 -0.8(6) . . . . ? C1 C2 N3 C4 0.3(6) . . . . ? C2 N3 C4 C5 1.2(6) . . . . ? C1 N1 C5 C4 1.5(5) . . . . ? Pt1 N1 C5 C4 -177.5(3) . . . . ? C1 N1 C5 C6 -174.1(3) . . . . ? Pt1 N1 C5 C6 6.9(4) . . . . ? N3 C4 C5 N1 -2.1(6) . . . . ? N3 C4 C5 C6 173.0(4) . . . . ? N1 C5 C6 N7 -3.0(5) . . . . ? C4 C5 C6 N7 -178.4(4) . . . . ? C5 C6 N7 C8 170.5(3) . . . . ? C5 C6 N7 Pt1 -2.5(4) . . . . ? N1 Pt1 N7 C6 4.9(3) . . . . ? Cl1 Pt1 N7 C6 -172.0(3) . . . . ? Cl2 Pt1 N7 C6 33.4(11) . . . . ? N1 Pt1 N7 C8 -167.6(3) . . . . ? Cl1 Pt1 N7 C8 15.5(3) . . . . ? Cl2 Pt1 N7 C8 -139.1(8) . . . . ? C6 N7 C8 C13 90.9(4) . . . . ? Pt1 N7 C8 C13 -96.8(4) . . . . ? C6 N7 C8 C9 -91.4(4) . . . . ? Pt1 N7 C8 C9 80.9(4) . . . . ? C13 C8 C9 C10 -3.4(5) . . . . ? N7 C8 C9 C10 179.0(3) . . . . ? C13 C8 C9 C14 175.8(3) . . . . ? N7 C8 C9 C14 -1.7(5) . . . . ? C8 C9 C10 C11 1.8(6) . . . . ? C14 C9 C10 C11 -177.5(4) . . . . ? C9 C10 C11 C12 0.4(6) . . . . ? C10 C11 C12 C13 -1.2(6) . . . . ? C9 C8 C13 C12 2.6(6) . . . . ? N7 C8 C13 C12 -179.9(3) . . . . ? C9 C8 C13 C17 -176.0(4) . . . . ? N7 C8 C13 C17 1.5(5) . . . . ? C11 C12 C13 C8 -0.2(6) . . . . ? C11 C12 C13 C17 178.5(4) . . . . ? C8 C9 C14 C15 -124.7(4) . . . . ? C10 C9 C14 C15 54.6(5) . . . . ? C8 C9 C14 C16 112.6(4) . . . . ? C10 C9 C14 C16 -68.1(5) . . . . ? C8 C13 C17 C19B -93.1(7) . . . . ? C12 C13 C17 C19B 88.4(7) . . . . ? C8 C13 C17 C18 130.3(5) . . . . ? C12 C13 C17 C18 -48.3(6) . . . . ? C8 C13 C17 C19A -119.7(6) . . . . ? C12 C13 C17 C19A 61.7(7) . . . . ? N27 Pt2 N20 C21 -179.8(3) . . . . ? Cl3 Pt2 N20 C21 155.8(10) . . . . ? Cl4 Pt2 N20 C21 -1.5(3) . . . . ? N27 Pt2 N20 C25 1.9(2) . . . . ? Cl3 Pt2 N20 C25 -22.6(13) . . . . ? Cl4 Pt2 N20 C25 -179.8(2) . . . . ? C25 N20 C21 C22 -1.3(6) . . . . ? Pt2 N20 C21 C22 -179.5(3) . . . . ? N20 C21 C22 N23 1.4(7) . . . . ? C21 C22 N23 C24 -1.1(7) . . . . ? C22 N23 C24 C25 0.7(6) . . . . ? C21 N20 C25 C24 0.9(5) . . . . ? Pt2 N20 C25 C24 179.4(3) . . . . ? C21 N20 C25 C26 179.6(3) . . . . ? Pt2 N20 C25 C26 -1.9(4) . . . . ? N23 C24 C25 N20 -0.6(6) . . . . ? N23 C24 C25 C26 -179.1(4) . . . . ? N20 C25 C26 N27 0.6(5) . . . . ? C24 C25 C26 N27 179.2(4) . . . . ? C25 C26 N27 C28 -177.8(3) . . . . ? C25 C26 N27 Pt2 1.0(4) . . . . ? N20 Pt2 N27 C26 -1.6(3) . . . . ? Cl3 Pt2 N27 C26 176.6(3) . . . . ? Cl4 Pt2 N27 C26 -20.4(11) . . . . ? N20 Pt2 N27 C28 177.1(3) . . . . ? Cl3 Pt2 N27 C28 -4.7(3) . . . . ? Cl4 Pt2 N27 C28 158.3(8) . . . . ? C26 N27 C28 C33 -100.2(4) . . . . ? Pt2 N27 C28 C33 81.1(4) . . . . ? C26 N27 C28 C29 78.8(4) . . . . ? Pt2 N27 C28 C29 -99.9(4) . . . . ? C33 C28 C29 C30 3.6(5) . . . . ? N27 C28 C29 C30 -175.3(3) . . . . ? C33 C28 C29 C34 -173.6(3) . . . . ? N27 C28 C29 C34 7.5(5) . . . . ? C28 C29 C30 C31 -1.5(5) . . . . ? C34 C29 C30 C31 175.8(3) . . . . ? C29 C30 C31 C32 -1.0(6) . . . . ? C30 C31 C32 C33 1.6(6) . . . . ? C29 C28 C33 C32 -3.1(5) . . . . ? N27 C28 C33 C32 175.8(3) . . . . ? C29 C28 C33 C37 179.3(3) . . . . ? N27 C28 C33 C37 -1.7(5) . . . . ? C31 C32 C33 C28 0.4(5) . . . . ? C31 C32 C33 C37 178.0(4) . . . . ? C30 C29 C34 C35 -95.6(4) . . . . ? C28 C29 C34 C35 81.5(5) . . . . ? C30 C29 C34 C36 26.8(5) . . . . ? C28 C29 C34 C36 -156.1(4) . . . . ? C28 C33 C37 C39 -141.3(4) . . . . ? C32 C33 C37 C39 41.2(5) . . . . ? C28 C33 C37 C38 94.4(4) . . . . ? C32 C33 C37 C38 -83.0(5) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.42 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.500 _refine_diff_density_min -1.218 _refine_diff_density_rms 0.122