# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_publication_text _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_contact_author_name 'Anton M. Prokhorov' _publ_contact_author_address ;Mira 28, Organic Chemistry Ural Federal University Ekaterinburg, Russia, 620002 ; _publ_contact_author_email aprohor@yandex.ru _publ_contact_author_phone +79122805967 loop_ _publ_author_name _publ_author_address A.Prokhorov ;Mira 28, Organic Chemistry Ural Federal University Ekaterinburg, Russia, 620002 ; D.Kozhevnikov ;Mira 28, Organic Chemistry Ural Federal University Ekaterinburg, Russia, 620002 ; V.Rusinov ;Mira 28, Organic Chemistry Ural Federal University Ekaterinburg, Russia, 620002 ; P.Slepukhin ;Mira 28, Organic Chemistry Ural Federal University Ekaterinburg, Russia, 620002 ; V.Kalinin ;Mira 28, Organic Chemistry Ural Federal University Ekaterinburg, Russia, 620002 ; data_abs _database_code_depnum_ccdc_archive 'CCDC 817579' #TrackingRef '2a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C25 H27 B10 Cl N2 Pt' _chemical_formula_sum 'C25 H27 B10 Cl N2 Pt' _chemical_formula_weight 694.13 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall -P2yn 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 10.7374(7) _cell_length_b 15.9467(10) _cell_length_c 16.1973(12) _cell_angle_alpha 90.00 _cell_angle_beta 92.138(5) _cell_angle_gamma 90.00 _cell_volume 2771.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 3156 _cell_measurement_theta_min 2.65 _cell_measurement_theta_max 28.30 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.1190 _exptl_crystal_size_mid 0.0783 _exptl_crystal_size_min 0.0360 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.664 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1344 _exptl_absorpt_coefficient_mu 5.180 _exptl_absorpt_correction_T_min 0.435 _exptl_absorpt_correction_T_max 0.701 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 'Xcalibur 3 CCD' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 11046 _diffrn_reflns_av_R_equivalents 0.0510 _diffrn_reflns_av_sigmaI/netI 0.1643 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.65 _diffrn_reflns_theta_max 28.30 _reflns_number_total 6469 _reflns_number_gt 3156 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0120P)^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 6469 _refine_ls_number_parameters 352 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1099 _refine_ls_R_factor_gt 0.0393 _refine_ls_wR_factor_ref 0.0698 _refine_ls_wR_factor_gt 0.0540 _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_restrained_S_all 0.998 _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 Pt1 Pt 0.86449(3) 0.139872(17) 0.12517(2) 0.03248(9) Uani 1 1 d . . . Cl1 Cl 0.9535(2) 0.21727(12) 0.23031(13) 0.0502(6) Uani 1 1 d . . . N1 N 0.7828(5) 0.0731(3) 0.0379(4) 0.0295(15) Uani 1 1 d . . . C1 C 0.8542(7) 0.2531(4) -0.0376(5) 0.0320(19) Uani 1 1 d . . . B1 B 1.1054(8) 0.2340(5) 0.0166(7) 0.046(3) Uani 1 1 d . . . H1 H 1.1785 0.2363 0.0659 0.055 Uiso 1 1 calc R . . N2 N 0.7618(6) 0.0557(4) 0.1975(4) 0.0411(17) Uani 1 1 d . . . C2 C 0.8964(6) 0.1541(4) -0.0598(4) 0.0332(19) Uani 1 1 d . . . B2 B 0.9342(10) 0.3242(5) -0.0948(6) 0.055(3) Uani 1 1 d . . . H2 H 0.8961 0.3846 -0.1165 0.066 Uiso 1 1 calc R . . C3 C 0.7579(8) 0.0506(5) 0.2786(5) 0.053(2) Uani 1 1 d . . . H3A H 0.8032 0.0886 0.3113 0.063 Uiso 1 1 calc R . . B3 B 0.9779(8) 0.3046(5) 0.0107(6) 0.042(2) Uani 1 1 d . . . H3 H 0.9660 0.3540 0.0572 0.050 Uiso 1 1 calc R . . B10 B 0.9501(8) 0.1969(5) 0.0411(6) 0.036(2) Uani 1 1 d . . . C4 C 0.6871(8) -0.0110(5) 0.3164(5) 0.056(3) Uani 1 1 d . . . H4A H 0.6854 -0.0139 0.3737 0.067 Uiso 1 1 calc R . . C5 C 0.6198(7) -0.0676(5) 0.2682(5) 0.051(2) Uani 1 1 d . . . H5A H 0.5735 -0.1094 0.2928 0.062 Uiso 1 1 calc R . . B5 B 1.0967(9) 0.3105(6) -0.0616(6) 0.048(3) Uani 1 1 d . . . H5 H 1.1640 0.3625 -0.0626 0.058 Uiso 1 1 calc R . . C6 C 0.6215(7) -0.0618(4) 0.1849(5) 0.043(2) Uani 1 1 d . . . H6A H 0.5757 -0.0989 0.1515 0.051 Uiso 1 1 calc R . . B6 B 1.1401(8) 0.2077(6) -0.0846(6) 0.049(3) Uani 1 1 d . . . H6 H 1.2359 0.1921 -0.1010 0.059 Uiso 1 1 calc R . . C7 C 0.6923(7) -0.0002(4) 0.1506(5) 0.0338(19) Uani 1 1 d . . . B7 B 1.0073(8) 0.1553(6) -0.1328(6) 0.049(3) Uani 1 1 d . . . H7 H 1.0172 0.1060 -0.1797 0.059 Uiso 1 1 calc R . . B8 B 1.0499(7) 0.1408(6) -0.0272(5) 0.039(2) Uani 1 1 d . . . H8 H 1.0868 0.0799 -0.0059 0.047 Uiso 1 1 calc R . . C8 C 0.7045(6) 0.0089(4) 0.0610(5) 0.0303(19) Uani 1 1 d . . . C9 C 0.6476(7) -0.0416(4) 0.0032(5) 0.038(2) Uani 1 1 d . . . H9A H 0.5948 -0.0843 0.0194 0.046 Uiso 1 1 calc R . . B9 B 1.0350(10) 0.2626(6) -0.1526(7) 0.062(4) Uani 1 1 d . . . H9 H 1.0635 0.2842 -0.2135 0.074 Uiso 1 1 calc R . . C10 C 0.6681(6) -0.0294(4) -0.0771(5) 0.037(2) Uani 1 1 d . . . H10A H 0.6281 -0.0647 -0.1154 0.045 Uiso 1 1 calc R . . B4 B 0.8783(9) 0.2256(5) -0.1394(6) 0.043(3) Uani 1 1 d . . . H4 H 0.8051 0.2219 -0.1886 0.052 Uiso 1 1 calc R . . C11 C 0.7454(6) 0.0327(4) -0.1065(5) 0.0308(18) Uani 1 1 d . . . C12 C 0.8014(6) 0.0840(4) -0.0455(5) 0.0285(18) Uani 1 1 d . . . C13 C 0.7699(6) 0.0334(4) -0.1957(5) 0.0318(19) Uani 1 1 d . . . C14 C 0.8503(7) -0.0282(4) -0.2245(5) 0.046(2) Uani 1 1 d . . . H14A H 0.8904 -0.0646 -0.1873 0.055 Uiso 1 1 calc R . . C15 C 0.8697(7) -0.0349(4) -0.3062(5) 0.040(2) Uani 1 1 d . . . H15A H 0.9259 -0.0747 -0.3243 0.048 Uiso 1 1 calc R . . C16 C 0.8066(7) 0.0170(5) -0.3651(5) 0.040(2) Uani 1 1 d . . . C17 C 0.7271(7) 0.0764(4) -0.3356(5) 0.040(2) Uani 1 1 d . . . H17A H 0.6856 0.1121 -0.3727 0.048 Uiso 1 1 calc R . . C18 C 0.7074(6) 0.0843(4) -0.2534(5) 0.037(2) Uani 1 1 d . . . H18A H 0.6515 0.1243 -0.2355 0.045 Uiso 1 1 calc R . . C19 C 0.8256(8) 0.0058(5) -0.4542(5) 0.067(3) Uani 1 1 d . . . H19A H 0.7768 0.0464 -0.4850 0.101 Uiso 1 1 calc R . . H19B H 0.8002 -0.0496 -0.4706 0.101 Uiso 1 1 calc R . . H19C H 0.9122 0.0135 -0.4650 0.101 Uiso 1 1 calc R . . C20 C 0.7143(7) 0.2679(4) -0.0162(5) 0.034(2) Uani 1 1 d . . . C21 C 0.6102(8) 0.2572(4) -0.0726(6) 0.048(2) Uani 1 1 d . . . H21A H 0.6231 0.2425 -0.1272 0.058 Uiso 1 1 calc R . . C22 C 0.4933(8) 0.2681(5) -0.0470(6) 0.057(3) Uani 1 1 d U . . H22A H 0.4273 0.2602 -0.0850 0.068 Uiso 1 1 calc R . . C23 C 0.4676(8) 0.2896(5) 0.0294(7) 0.063(3) Uani 1 1 d U . . H23A H 0.3854 0.2951 0.0449 0.076 Uiso 1 1 calc R . . C24 C 0.5659(8) 0.3036(5) 0.0863(6) 0.058(3) Uani 1 1 d U . . H24A H 0.5477 0.3199 0.1396 0.070 Uiso 1 1 calc R . . C25 C 0.6964(7) 0.2939(4) 0.0656(5) 0.044(2) Uani 1 1 d . . . H25A H 0.7621 0.3040 0.1033 0.052 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 0.03880(16) 0.02820(14) 0.03007(16) -0.0014(2) -0.00353(11) 0.0018(2) Cl1 0.0727(15) 0.0374(11) 0.0386(14) -0.0054(10) -0.0218(11) -0.0007(12) N1 0.027(3) 0.021(3) 0.041(4) 0.005(3) 0.005(3) 0.011(3) C1 0.044(5) 0.032(4) 0.021(5) -0.007(3) 0.008(4) -0.002(4) B1 0.035(6) 0.038(5) 0.064(8) -0.005(5) 0.013(5) 0.002(5) N2 0.050(4) 0.039(4) 0.034(5) 0.000(3) -0.001(4) 0.012(4) C2 0.044(4) 0.027(4) 0.030(4) 0.000(3) 0.006(3) 0.003(4) B2 0.093(8) 0.033(5) 0.041(7) -0.004(5) 0.021(6) -0.032(6) C3 0.089(7) 0.042(5) 0.028(6) 0.004(4) 0.008(5) 0.004(5) B3 0.049(6) 0.037(5) 0.039(7) -0.002(5) -0.006(5) -0.014(5) B10 0.030(5) 0.024(5) 0.053(7) -0.022(4) -0.020(5) 0.012(4) C4 0.089(7) 0.048(5) 0.031(6) 0.012(5) 0.011(5) 0.014(6) C5 0.062(6) 0.054(6) 0.037(6) 0.011(5) 0.007(5) -0.001(5) B5 0.053(7) 0.042(6) 0.050(7) -0.009(5) 0.015(6) -0.008(5) C6 0.048(5) 0.045(5) 0.037(6) -0.001(4) 0.013(4) -0.011(4) B6 0.028(6) 0.047(6) 0.072(9) -0.002(6) 0.001(6) -0.011(5) C7 0.038(5) 0.034(4) 0.029(5) -0.006(4) 0.002(4) 0.005(4) B7 0.050(6) 0.049(6) 0.050(7) -0.007(5) 0.026(5) 0.010(6) B8 0.027(5) 0.039(5) 0.051(6) 0.013(6) 0.002(4) 0.018(6) C8 0.022(4) 0.023(4) 0.046(6) 0.000(4) 0.003(4) 0.001(4) C9 0.046(5) 0.032(4) 0.036(6) -0.002(4) 0.005(4) -0.013(4) B9 0.072(8) 0.051(6) 0.065(9) -0.009(6) 0.044(7) -0.013(6) C10 0.044(5) 0.034(4) 0.034(5) -0.006(4) -0.006(4) -0.016(4) B4 0.056(7) 0.041(5) 0.033(6) 0.000(5) 0.009(5) -0.006(5) C11 0.033(4) 0.026(4) 0.033(5) -0.007(4) -0.006(4) 0.003(4) C12 0.021(4) 0.024(4) 0.041(5) 0.003(4) 0.009(4) 0.002(3) C13 0.030(4) 0.040(5) 0.026(5) -0.005(4) -0.002(4) -0.002(4) C14 0.056(6) 0.038(5) 0.042(6) -0.005(4) -0.005(5) 0.010(5) C15 0.048(5) 0.040(5) 0.034(6) -0.017(4) 0.002(4) 0.007(4) C16 0.058(6) 0.034(4) 0.027(5) -0.002(4) -0.006(4) -0.015(4) C17 0.048(5) 0.033(4) 0.039(6) -0.002(4) -0.006(4) -0.001(4) C18 0.035(5) 0.031(4) 0.045(6) -0.008(4) -0.006(4) 0.008(4) C19 0.111(8) 0.056(5) 0.037(6) 0.001(5) 0.018(6) -0.006(6) C20 0.055(6) 0.013(4) 0.036(6) 0.002(4) 0.015(4) 0.010(4) C21 0.060(6) 0.040(5) 0.045(6) -0.003(4) -0.014(5) 0.001(5) C22 0.043(5) 0.064(5) 0.063(6) 0.000(5) 0.005(5) 0.011(5) C23 0.043(5) 0.063(5) 0.084(7) 0.009(5) -0.008(5) 0.001(5) C24 0.079(6) 0.045(5) 0.055(6) 0.017(4) 0.044(5) 0.026(5) C25 0.049(6) 0.038(5) 0.043(6) 0.006(4) 0.001(5) 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 Pt1 B10 1.903(9) . ? Pt1 N1 1.951(6) . ? Pt1 N2 2.118(6) . ? Pt1 Cl1 2.284(2) . ? N1 C12 1.384(8) . ? N1 C8 1.386(7) . ? C1 C20 1.572(9) . ? C1 C2 1.685(9) . ? C1 B2 1.715(10) . ? C1 B3 1.724(11) . ? C1 B4 1.735(11) . ? C1 B10 1.841(12) . ? B1 B8 1.742(13) . ? B1 B6 1.745(13) . ? B1 B5 1.758(13) . ? B1 B3 1.773(12) . ? B1 B10 1.826(11) . ? B1 H1 1.1000 . ? N2 C3 1.318(9) . ? N2 C7 1.374(8) . ? C2 C12 1.536(8) . ? C2 B7 1.709(9) . ? C2 B8 1.725(10) . ? C2 B4 1.727(11) . ? C2 B10 1.843(11) . ? B2 B9 1.756(12) . ? B2 B3 1.784(13) . ? B2 B4 1.821(12) . ? B2 B5 1.821(14) . ? B2 H2 1.1000 . ? C3 C4 1.397(9) . ? C3 H3A 0.9300 . ? B3 B5 1.767(12) . ? B3 B10 1.814(12) . ? B3 H3 1.1000 . ? B10 B8 1.805(11) . ? C4 C5 1.380(10) . ? C4 H4A 0.9300 . ? C5 C6 1.354(10) . ? C5 H5A 0.9300 . ? B5 B6 1.748(13) . ? B5 B9 1.766(15) . ? B5 H5 1.1000 . ? C6 C7 1.371(9) . ? C6 H6A 0.9300 . ? B6 B8 1.734(11) . ? B6 B9 1.778(15) . ? B6 B7 1.805(13) . ? B6 H6 1.1000 . ? C7 C8 1.470(9) . ? B7 B8 1.769(12) . ? B7 B9 1.768(12) . ? B7 B4 1.783(12) . ? B7 H7 1.1000 . ? B8 H8 1.1000 . ? C8 C9 1.361(9) . ? C9 C10 1.342(9) . ? C9 H9A 0.9300 . ? B9 B4 1.803(13) . ? B9 H9 1.1000 . ? C10 C11 1.387(8) . ? C10 H10A 0.9300 . ? B4 H4 1.1000 . ? C11 C12 1.402(9) . ? C11 C13 1.479(9) . ? C13 C18 1.391(9) . ? C13 C14 1.399(8) . ? C14 C15 1.353(9) . ? C14 H14A 0.9300 . ? C15 C16 1.416(10) . ? C15 H15A 0.9300 . ? C16 C17 1.371(9) . ? C16 C19 1.476(10) . ? C17 C18 1.362(9) . ? C17 H17A 0.9300 . ? C18 H18A 0.9300 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C25 1.407(10) . ? C20 C21 1.428(11) . ? C21 C22 1.348(10) . ? C21 H21A 0.9300 . ? C22 C23 1.324(11) . ? C22 H22A 0.9300 . ? C23 C24 1.392(12) . ? C23 H23A 0.9300 . ? C24 C25 1.462(9) . ? C24 H24A 0.9300 . ? C25 H25A 0.9300 . ? 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 B10 Pt1 N1 87.6(3) . . ? B10 Pt1 N2 167.0(3) . . ? N1 Pt1 N2 80.0(2) . . ? B10 Pt1 Cl1 94.3(3) . . ? N1 Pt1 Cl1 177.80(16) . . ? N2 Pt1 Cl1 98.15(19) . . ? C12 N1 C8 117.9(6) . . ? C12 N1 Pt1 124.1(4) . . ? C8 N1 Pt1 118.0(5) . . ? C20 C1 C2 117.0(5) . . ? C20 C1 B2 121.5(6) . . ? C2 C1 B2 111.1(5) . . ? C20 C1 B3 123.7(6) . . ? C2 C1 B3 109.6(6) . . ? B2 C1 B3 62.5(5) . . ? C20 C1 B4 115.2(7) . . ? C2 C1 B4 60.6(4) . . ? B2 C1 B4 63.7(5) . . ? B3 C1 B4 114.3(6) . . ? C20 C1 B10 115.8(6) . . ? C2 C1 B10 62.9(4) . . ? B2 C1 B10 114.7(6) . . ? B3 C1 B10 61.1(5) . . ? B4 C1 B10 115.8(5) . . ? B8 B1 B6 59.6(5) . . ? B8 B1 B5 106.9(7) . . ? B6 B1 B5 59.9(5) . . ? B8 B1 B3 105.6(7) . . ? B6 B1 B3 107.1(8) . . ? B5 B1 B3 60.1(5) . . ? B8 B1 B10 60.7(4) . . ? B6 B1 B10 110.8(7) . . ? B5 B1 B10 110.9(7) . . ? B3 B1 B10 60.5(4) . . ? B8 B1 H1 123.3 . . ? B6 B1 H1 121.3 . . ? B5 B1 H1 121.2 . . ? B3 B1 H1 123.1 . . ? B10 B1 H1 119.0 . . ? C3 N2 C7 118.3(7) . . ? C3 N2 Pt1 128.8(6) . . ? C7 N2 Pt1 112.9(5) . . ? C12 C2 C1 117.6(5) . . ? C12 C2 B7 126.6(6) . . ? C1 C2 B7 109.7(5) . . ? C12 C2 B8 119.8(6) . . ? C1 C2 B8 108.1(6) . . ? B7 C2 B8 62.0(5) . . ? C12 C2 B4 122.4(6) . . ? C1 C2 B4 61.1(4) . . ? B7 C2 B4 62.5(5) . . ? B8 C2 B4 112.9(5) . . ? C12 C2 B10 108.9(5) . . ? C1 C2 B10 62.7(4) . . ? B7 C2 B10 113.9(6) . . ? B8 C2 B10 60.7(4) . . ? B4 C2 B10 116.1(5) . . ? C1 B2 B9 104.5(6) . . ? C1 B2 B3 59.0(5) . . ? B9 B2 B3 105.5(8) . . ? C1 B2 B4 58.7(4) . . ? B9 B2 B4 60.5(5) . . ? B3 B2 B4 107.5(6) . . ? C1 B2 B5 104.7(7) . . ? B9 B2 B5 59.1(6) . . ? B3 B2 B5 58.7(5) . . ? B4 B2 B5 108.2(7) . . ? C1 B2 H2 124.4 . . ? B9 B2 H2 123.3 . . ? B3 B2 H2 122.8 . . ? B4 B2 H2 121.1 . . ? B5 B2 H2 122.7 . . ? N2 C3 C4 121.2(8) . . ? N2 C3 H3A 119.4 . . ? C4 C3 H3A 119.4 . . ? C1 B3 B5 106.7(7) . . ? C1 B3 B1 107.6(6) . . ? B5 B3 B1 59.6(5) . . ? C1 B3 B2 58.5(5) . . ? B5 B3 B2 61.7(5) . . ? B1 B3 B2 109.7(7) . . ? C1 B3 B10 62.6(4) . . ? B5 B3 B10 111.1(6) . . ? B1 B3 B10 61.2(5) . . ? B2 B3 B10 112.6(6) . . ? C1 B3 H3 123.0 . . ? B5 B3 H3 121.4 . . ? B1 B3 H3 121.8 . . ? B2 B3 H3 119.9 . . ? B10 B3 H3 117.9 . . ? B8 B10 B3 101.3(6) . . ? B8 B10 B1 57.3(5) . . ? B3 B10 B1 58.3(4) . . ? B8 B10 C2 56.4(4) . . ? B3 B10 C2 99.2(6) . . ? B1 B10 C2 100.7(6) . . ? B8 B10 C1 98.5(6) . . ? B3 B10 C1 56.3(4) . . ? B1 B10 C1 100.6(6) . . ? C2 B10 C1 54.4(4) . . ? B8 B10 Pt1 121.0(5) . . ? B3 B10 Pt1 137.3(5) . . ? B1 B10 Pt1 141.2(6) . . ? C2 B10 Pt1 108.3(4) . . ? C1 B10 Pt1 117.1(5) . . ? C5 C4 C3 119.6(8) . . ? C5 C4 H4A 120.2 . . ? C3 C4 H4A 120.2 . . ? C6 C5 C4 119.5(8) . . ? C6 C5 H5A 120.2 . . ? C4 C5 H5A 120.2 . . ? B6 B5 B1 59.7(5) . . ? B6 B5 B9 60.8(5) . . ? B1 B5 B9 108.0(7) . . ? B6 B5 B3 107.3(6) . . ? B1 B5 B3 60.4(5) . . ? B9 B5 B3 105.8(7) . . ? B6 B5 B2 108.0(7) . . ? B1 B5 B2 108.7(6) . . ? B9 B5 B2 58.6(5) . . ? B3 B5 B2 59.6(5) . . ? B6 B5 H5 121.6 . . ? B1 B5 H5 121.1 . . ? B9 B5 H5 122.6 . . ? B3 B5 H5 122.7 . . ? B2 B5 H5 121.8 . . ? C5 C6 C7 118.8(8) . . ? C5 C6 H6A 120.6 . . ? C7 C6 H6A 120.6 . . ? B8 B6 B1 60.1(5) . . ? B8 B6 B5 107.7(6) . . ? B1 B6 B5 60.4(5) . . ? B8 B6 B9 106.3(6) . . ? B1 B6 B9 108.1(7) . . ? B5 B6 B9 60.1(5) . . ? B8 B6 B7 60.0(5) . . ? B1 B6 B7 108.9(6) . . ? B5 B6 B7 108.3(7) . . ? B9 B6 B7 59.1(5) . . ? B8 B6 H6 122.5 . . ? B1 B6 H6 121.0 . . ? B5 B6 H6 121.4 . . ? B9 B6 H6 122.6 . . ? B7 B6 H6 121.5 . . ? C6 C7 N2 122.6(7) . . ? C6 C7 C8 122.8(7) . . ? N2 C7 C8 114.5(7) . . ? C2 B7 B8 59.4(4) . . ? C2 B7 B9 105.2(6) . . ? B8 B7 B9 105.2(7) . . ? C2 B7 B4 59.2(4) . . ? B8 B7 B4 108.2(6) . . ? B9 B7 B4 61.0(5) . . ? C2 B7 B6 105.4(6) . . ? B8 B7 B6 58.1(5) . . ? B9 B7 B6 59.7(6) . . ? B4 B7 B6 109.6(6) . . ? C2 B7 H7 123.8 . . ? B8 B7 H7 123.0 . . ? B9 B7 H7 123.1 . . ? B4 B7 H7 120.2 . . ? B6 B7 H7 122.3 . . ? C2 B8 B6 107.8(6) . . ? C2 B8 B1 109.1(6) . . ? B6 B8 B1 60.3(5) . . ? C2 B8 B7 58.6(4) . . ? B6 B8 B7 62.0(5) . . ? B1 B8 B7 110.7(7) . . ? C2 B8 B10 62.9(4) . . ? B6 B8 B10 112.3(7) . . ? B1 B8 B10 61.9(5) . . ? B7 B8 B10 112.9(6) . . ? C2 B8 H8 122.3 . . ? B6 B8 H8 120.6 . . ? B1 B8 H8 120.8 . . ? B7 B8 H8 119.8 . . ? B10 B8 H8 117.4 . . ? C9 C8 N1 120.8(7) . . ? C9 C8 C7 124.5(7) . . ? N1 C8 C7 114.7(7) . . ? C10 C9 C8 119.7(7) . . ? C10 C9 H9A 120.1 . . ? C8 C9 H9A 120.1 . . ? B2 B9 B5 62.2(6) . . ? B2 B9 B7 109.5(6) . . ? B5 B9 B7 109.1(8) . . ? B2 B9 B6 109.6(8) . . ? B5 B9 B6 59.1(6) . . ? B7 B9 B6 61.2(5) . . ? B2 B9 B4 61.5(5) . . ? B5 B9 B4 111.4(7) . . ? B7 B9 B4 59.9(5) . . ? B6 B9 B4 109.8(7) . . ? B2 B9 H9 120.0 . . ? B5 B9 H9 120.4 . . ? B7 B9 H9 121.3 . . ? B6 B9 H9 121.3 . . ? B4 B9 H9 120.0 . . ? C9 C10 C11 123.8(7) . . ? C9 C10 H10A 118.1 . . ? C11 C10 H10A 118.1 . . ? C2 B4 C1 58.3(4) . . ? C2 B4 B7 58.3(5) . . ? C1 B4 B7 104.2(7) . . ? C2 B4 B9 103.0(7) . . ? C1 B4 B9 101.7(7) . . ? B7 B4 B9 59.1(5) . . ? C2 B4 B2 104.3(7) . . ? C1 B4 B2 57.6(4) . . ? B7 B4 B2 106.0(7) . . ? B9 B4 B2 58.0(5) . . ? C2 B4 H4 124.3 . . ? C1 B4 H4 125.1 . . ? B7 B4 H4 122.8 . . ? B9 B4 H4 125.2 . . ? B2 B4 H4 123.4 . . ? C10 C11 C12 115.0(7) . . ? C10 C11 C13 118.1(7) . . ? C12 C11 C13 126.6(6) . . ? N1 C12 C11 122.7(6) . . ? N1 C12 C2 111.1(6) . . ? C11 C12 C2 126.1(7) . . ? C18 C13 C14 118.4(7) . . ? C18 C13 C11 124.2(7) . . ? C14 C13 C11 117.0(7) . . ? C15 C14 C13 120.0(8) . . ? C15 C14 H14A 120.0 . . ? C13 C14 H14A 120.0 . . ? C14 C15 C16 121.7(7) . . ? C14 C15 H15A 119.1 . . ? C16 C15 H15A 119.1 . . ? C17 C16 C15 117.2(7) . . ? C17 C16 C19 122.3(8) . . ? C15 C16 C19 120.5(7) . . ? C18 C17 C16 121.7(8) . . ? C18 C17 H17A 119.1 . . ? C16 C17 H17A 119.1 . . ? C17 C18 C13 120.9(7) . . ? C17 C18 H18A 119.6 . . ? C13 C18 H18A 119.6 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C25 C20 C21 120.4(7) . . ? C25 C20 C1 114.6(8) . . ? C21 C20 C1 124.9(7) . . ? C22 C21 C20 120.2(8) . . ? C22 C21 H21A 119.9 . . ? C20 C21 H21A 119.9 . . ? C23 C22 C21 123.4(10) . . ? C23 C22 H22A 118.3 . . ? C21 C22 H22A 118.3 . . ? C22 C23 C24 118.7(9) . . ? C22 C23 H23A 120.6 . . ? C24 C23 H23A 120.6 . . ? C23 C24 C25 122.8(8) . . ? C23 C24 H24A 118.6 . . ? C25 C24 H24A 118.6 . . ? C20 C25 C24 114.4(8) . . ? C20 C25 H25A 122.8 . . ? C24 C25 H25A 122.8 . . ? _diffrn_measured_fraction_theta_max 0.938 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.965 _refine_diff_density_max 1.343 _refine_diff_density_min -1.392 _refine_diff_density_rms 0.149 # Attachment '3b.cif' data_abs1 _database_code_depnum_ccdc_archive 'CCDC 817580' #TrackingRef '3b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H27 B10 Br N2 Pt' _chemical_formula_sum 'C27 H27 B10 Br N2 Pt' _chemical_formula_weight 762.61 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' B B 0.0013 0.0007 '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' Br Br -0.2901 2.4595 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca _symmetry_space_group_name_Hall -P2ac2ab loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 17.4108(4) _cell_length_b 16.0201(9) _cell_length_c 21.0923(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5883.1(5) _cell_formula_units_Z 8 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 3178 _cell_measurement_theta_min 2.72 _cell_measurement_theta_max 26.39 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.1514 _exptl_crystal_size_mid 0.1089 _exptl_crystal_size_min 0.0483 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.722 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2928 _exptl_absorpt_coefficient_mu 6.151 _exptl_absorpt_correction_T_min 0.314 _exptl_absorpt_correction_T_max 0.567 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 'Xcalibur 3 CCD' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 22833 _diffrn_reflns_av_R_equivalents 0.0449 _diffrn_reflns_av_sigmaI/netI 0.0770 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_theta_max 26.39 _reflns_number_total 5997 _reflns_number_gt 3178 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0078P)^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 5997 _refine_ls_number_parameters 370 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0689 _refine_ls_R_factor_gt 0.0255 _refine_ls_wR_factor_ref 0.0373 _refine_ls_wR_factor_gt 0.0359 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.006 _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 0.662383(8) 0.926999(10) -0.086778(8) 0.03636(5) Uani 1 1 d . . . Br1 Br 0.28828(3) 0.71676(4) 0.23153(3) 0.07883(18) Uani 1 1 d . . . N1 N 0.62214(18) 0.9300(2) -0.18172(18) 0.0437(9) Uani 1 1 d . . . C1 C 0.6582(3) 0.9558(2) -0.2343(2) 0.0518(12) Uani 1 1 d . . . H1A H 0.7065 0.9799 -0.2299 0.062 Uiso 1 1 calc R . . B1 B 0.6410(2) 0.8304(3) 0.1564(3) 0.0461(15) Uani 1 1 d . . . H1 H 0.6308 0.8064 0.2046 0.055 Uiso 1 1 calc R . . N2 N 0.55872(16) 0.8719(2) -0.07626(16) 0.0320(9) Uani 1 1 d . . . B2 B 0.5672(3) 0.8767(3) 0.1108(2) 0.0430(15) Uani 1 1 d . . . H2 H 0.5082 0.8831 0.1289 0.052 Uiso 1 1 calc R . . C2 C 0.6282(3) 0.9488(3) -0.2944(2) 0.0627(16) Uani 1 1 d . . . H2A H 0.6554 0.9671 -0.3297 0.075 Uiso 1 1 calc R . . C3 C 0.5568(3) 0.9139(3) -0.3003(2) 0.0674(16) Uani 1 1 d . . . H3A H 0.5350 0.9081 -0.3404 0.081 Uiso 1 1 calc R . . B3 B 0.7282(3) 0.8799(4) 0.1339(3) 0.0533(17) Uani 1 1 d . . . H3 H 0.7755 0.8881 0.1680 0.064 Uiso 1 1 calc R . . B4 B 0.6431(2) 0.9390(4) 0.1394(3) 0.0506(16) Uani 1 1 d . . . H4 H 0.6345 0.9861 0.1768 0.061 Uiso 1 1 calc R . . C4 C 0.5166(3) 0.8871(3) -0.2477(3) 0.0613(15) Uani 1 1 d . . . H4A H 0.4678 0.8640 -0.2517 0.074 Uiso 1 1 calc R . . C5 C 0.5509(2) 0.8955(3) -0.1884(2) 0.0412(12) Uani 1 1 d . . . B5 B 0.7083(3) 0.9563(3) 0.0754(3) 0.0470(16) Uani 1 1 d . . . H5 H 0.7416 1.0144 0.0718 0.056 Uiso 1 1 calc R . . B6 B 0.6750(2) 0.9076(3) 0.0035(2) 0.0386(14) Uani 1 1 d . . . C6 C 0.5145(2) 0.8677(3) -0.1290(2) 0.0357(12) Uani 1 1 d . . . B7 B 0.7461(3) 0.8596(3) 0.0535(3) 0.0458(16) Uani 1 1 d . . . H7 H 0.8047 0.8532 0.0347 0.055 Uiso 1 1 calc R . . C7 C 0.4400(2) 0.8377(3) -0.1254(2) 0.0453(13) Uani 1 1 d . . . H7A H 0.4095 0.8345 -0.1615 0.054 Uiso 1 1 calc R . . C8 C 0.4121(2) 0.8129(3) -0.0682(2) 0.0476(14) Uani 1 1 d . . . H8A H 0.3617 0.7939 -0.0657 0.057 Uiso 1 1 calc R . . B8 B 0.6075(3) 0.9522(3) 0.0611(3) 0.0408(16) Uani 1 1 d . . . H8 H 0.5739 1.0073 0.0471 0.049 Uiso 1 1 calc R . . B9 B 0.7050(3) 0.7809(4) 0.1037(2) 0.0470(15) Uani 1 1 d . . . H9 H 0.7367 0.7241 0.1170 0.056 Uiso 1 1 calc R . . C9 C 0.4567(2) 0.8149(2) -0.0126(2) 0.0335(11) Uani 1 1 d . . . C10 C 0.5322(2) 0.8455(2) -0.0194(2) 0.0290(10) Uani 1 1 d . . . B10 B 0.6059(2) 0.7792(3) 0.0893(3) 0.0387(12) Uani 1 1 d . . . H10 H 0.5724 0.7212 0.0926 0.046 Uiso 1 1 calc R . . C11 C 0.4177(2) 0.7899(3) 0.0472(2) 0.0337(11) Uani 1 1 d . . . C12 C 0.3727(2) 0.8473(2) 0.0780(2) 0.0445(12) Uani 1 1 d . . . H12A H 0.3682 0.9011 0.0619 0.053 Uiso 1 1 calc R . . C13 C 0.3340(2) 0.8258(3) 0.1330(2) 0.0530(12) Uani 1 1 d . . . H13A H 0.3046 0.8652 0.1543 0.064 Uiso 1 1 calc R . . C14 C 0.3396(2) 0.7448(3) 0.1560(2) 0.0467(11) Uani 1 1 d . . . C15 C 0.3823(2) 0.6857(3) 0.1240(2) 0.0438(13) Uani 1 1 d . . . H15A H 0.3850 0.6312 0.1391 0.053 Uiso 1 1 calc R . . C16 C 0.4207(2) 0.7078(3) 0.0699(2) 0.0371(12) Uani 1 1 d . . . H16A H 0.4491 0.6679 0.0480 0.044 Uiso 1 1 calc R . . C17 C 0.7601(2) 0.9817(2) -0.0968(2) 0.0413(11) Uani 1 1 d . . . C18 C 0.8205(2) 1.0181(3) -0.1055(2) 0.0408(13) Uani 1 1 d . . . C19 C 0.8942(2) 1.0561(3) -0.1181(2) 0.0390(13) Uani 1 1 d . . . C20 C 0.9543(2) 1.0503(3) -0.0750(2) 0.0583(16) Uani 1 1 d . . . H20A H 0.9470 1.0232 -0.0365 0.070 Uiso 1 1 calc R . . C21 C 1.0248(2) 1.0847(3) -0.0891(3) 0.0708(15) Uani 1 1 d . . . H21A H 1.0648 1.0800 -0.0601 0.085 Uiso 1 1 calc R . . C22 C 1.0369(3) 1.1253(3) -0.1447(3) 0.0739(19) Uani 1 1 d . . . H22A H 1.0848 1.1478 -0.1541 0.089 Uiso 1 1 calc R . . C23 C 0.9783(3) 1.1324(4) -0.1861(3) 0.085(2) Uani 1 1 d . . . H23A H 0.9857 1.1610 -0.2240 0.102 Uiso 1 1 calc R . . C24 C 0.9074(3) 1.0976(3) -0.1730(3) 0.0734(18) Uani 1 1 d . . . H24A H 0.8679 1.1028 -0.2025 0.088 Uiso 1 1 calc R . . C25 C 0.6700(2) 0.8004(2) 0.0297(2) 0.0386(11) Uani 1 1 d . . . C26 C 0.5892(2) 0.8552(3) 0.0341(2) 0.0325(11) Uani 1 1 d . . . C27 C 0.6774(2) 0.7344(2) -0.0203(2) 0.0549(13) Uani 1 1 d . . . H27A H 0.6735 0.6803 -0.0010 0.082 Uiso 1 1 calc R . . H27B H 0.7263 0.7397 -0.0410 0.082 Uiso 1 1 calc R . . H27C H 0.6370 0.7410 -0.0509 0.082 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 0.03124(8) 0.04062(8) 0.03722(9) 0.00274(12) 0.00224(10) -0.00250(10) Br1 0.0758(4) 0.1045(5) 0.0562(4) 0.0065(4) 0.0248(3) -0.0121(3) N1 0.041(2) 0.044(2) 0.046(3) -0.002(3) 0.0096(18) -0.003(2) C1 0.053(3) 0.052(3) 0.050(3) 0.007(3) 0.005(3) -0.007(3) B1 0.037(3) 0.069(4) 0.032(4) 0.004(3) -0.003(2) -0.002(3) N2 0.0366(19) 0.039(2) 0.020(3) -0.005(2) -0.0043(17) 0.0062(16) B2 0.035(3) 0.057(4) 0.037(4) -0.002(3) 0.001(3) 0.002(3) C2 0.064(3) 0.084(5) 0.041(4) 0.014(3) 0.005(3) -0.010(3) C3 0.091(4) 0.085(4) 0.026(3) 0.002(3) -0.008(3) -0.009(4) B3 0.046(4) 0.070(4) 0.044(4) 0.001(4) -0.018(3) -0.013(3) B4 0.044(4) 0.068(4) 0.040(4) -0.013(4) -0.003(2) 0.005(3) C4 0.069(3) 0.069(4) 0.045(4) 0.004(3) -0.006(3) -0.010(3) C5 0.048(3) 0.043(3) 0.032(3) 0.002(2) -0.002(2) 0.002(2) B5 0.035(3) 0.055(4) 0.051(5) 0.001(3) -0.003(3) -0.011(2) B6 0.024(3) 0.031(3) 0.061(4) 0.005(3) 0.002(2) -0.004(2) C6 0.040(3) 0.040(3) 0.028(3) 0.003(2) 0.002(2) -0.002(2) B7 0.033(3) 0.055(4) 0.049(4) 0.001(3) -0.007(3) -0.005(3) C7 0.038(3) 0.056(3) 0.041(4) 0.004(3) -0.013(2) -0.014(2) C8 0.037(3) 0.057(3) 0.049(4) 0.002(3) -0.004(2) -0.016(2) B8 0.039(3) 0.035(4) 0.048(4) -0.008(3) -0.004(3) -0.002(2) B9 0.034(3) 0.065(4) 0.041(4) 0.013(3) -0.010(3) 0.003(3) C9 0.035(3) 0.030(3) 0.036(3) -0.002(2) -0.006(2) 0.001(2) C10 0.025(2) 0.030(3) 0.032(3) -0.002(2) -0.006(2) 0.0008(19) B10 0.026(2) 0.055(3) 0.035(3) 0.013(4) -0.001(3) -0.002(2) C11 0.026(2) 0.042(3) 0.034(3) -0.003(3) -0.002(2) -0.004(2) C12 0.039(2) 0.035(3) 0.060(4) 0.012(3) 0.004(2) 0.001(2) C13 0.047(3) 0.057(3) 0.055(4) -0.013(3) 0.008(3) 0.001(3) C14 0.034(2) 0.059(3) 0.047(3) -0.001(3) -0.008(3) -0.016(3) C15 0.051(3) 0.037(3) 0.043(4) 0.005(3) -0.001(3) -0.006(2) C16 0.036(3) 0.037(3) 0.038(4) -0.005(3) 0.003(2) 0.003(2) C17 0.052(3) 0.044(3) 0.028(3) -0.002(3) -0.002(2) 0.016(2) C18 0.039(3) 0.037(3) 0.046(4) 0.008(2) 0.006(2) 0.001(2) C19 0.033(3) 0.033(3) 0.052(4) -0.002(3) -0.001(2) -0.004(2) C20 0.043(3) 0.078(4) 0.054(4) -0.011(3) -0.011(3) -0.003(3) C21 0.042(3) 0.087(4) 0.083(4) -0.027(5) -0.017(3) -0.006(3) C22 0.041(3) 0.067(4) 0.113(6) -0.007(4) 0.009(4) -0.021(3) C23 0.057(4) 0.099(5) 0.099(6) 0.035(4) 0.006(4) -0.019(4) C24 0.043(3) 0.100(5) 0.077(5) 0.035(4) -0.006(3) -0.018(3) C25 0.036(3) 0.036(2) 0.044(3) -0.001(2) -0.001(2) 0.009(2) C26 0.025(2) 0.042(3) 0.031(3) -0.001(2) -0.001(2) -0.001(2) C27 0.056(3) 0.049(3) 0.060(4) -0.003(3) 0.009(2) 0.003(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C17 1.925(4) . ? Pt1 B6 1.941(5) . ? Pt1 N2 2.022(3) . ? Pt1 N1 2.122(4) . ? Br1 C14 1.882(5) . ? N1 C1 1.338(5) . ? N1 C5 1.366(5) . ? C1 C2 1.377(6) . ? C1 H1A 0.9300 . ? B1 B10 1.747(7) . ? B1 B9 1.762(7) . ? B1 B2 1.769(7) . ? B1 B3 1.778(7) . ? B1 B4 1.778(8) . ? B1 H1 1.1000 . ? N2 C10 1.353(5) . ? N2 C6 1.354(5) . ? B2 C26 1.698(6) . ? B2 B8 1.748(7) . ? B2 B10 1.761(7) . ? B2 B4 1.763(7) . ? B2 H2 1.1000 . ? C2 C3 1.369(5) . ? C2 H2A 0.9300 . ? C3 C4 1.381(6) . ? C3 H3A 0.9300 . ? B3 B7 1.756(7) . ? B3 B9 1.756(8) . ? B3 B4 1.763(7) . ? B3 B5 1.773(7) . ? B3 H3 1.1000 . ? B4 B8 1.776(7) . ? B4 B5 1.787(7) . ? B4 H4 1.1000 . ? C4 C5 1.391(6) . ? C4 H4A 0.9300 . ? C5 C6 1.473(6) . ? B5 B7 1.745(7) . ? B5 B8 1.782(6) . ? B5 B6 1.802(7) . ? B5 H5 1.1000 . ? B6 B7 1.800(6) . ? B6 C25 1.806(5) . ? B6 C26 1.831(5) . ? B6 B8 1.836(7) . ? C6 C7 1.386(5) . ? B7 C25 1.705(6) . ? B7 B9 1.795(7) . ? B7 H7 1.1000 . ? C7 C8 1.360(6) . ? C7 H7A 0.9300 . ? C8 C9 1.406(5) . ? C8 H8A 0.9300 . ? B8 C26 1.686(6) . ? B8 H8 1.1000 . ? B9 C25 1.705(6) . ? B9 B10 1.753(6) . ? B9 H9 1.1000 . ? C9 C10 1.411(5) . ? C9 C11 1.488(5) . ? C10 C26 1.510(5) . ? B10 C26 1.709(6) . ? B10 C25 1.714(6) . ? B10 H10 1.1000 . ? C11 C12 1.373(5) . ? C11 C16 1.400(5) . ? C12 C13 1.384(6) . ? C12 H12A 0.9300 . ? C13 C14 1.389(6) . ? C13 H13A 0.9300 . ? C14 C15 1.380(5) . ? C15 C16 1.371(5) . ? C15 H15A 0.9300 . ? C16 H16A 0.9300 . ? C17 C18 1.218(5) . ? C18 C19 1.443(5) . ? C19 C24 1.356(6) . ? C19 C20 1.390(5) . ? C20 C21 1.378(5) . ? C20 H20A 0.9300 . ? C21 C22 1.357(7) . ? C21 H21A 0.9300 . ? C22 C23 1.347(6) . ? C22 H22A 0.9300 . ? C23 C24 1.383(6) . ? C23 H23A 0.9300 . ? C24 H24A 0.9300 . ? C25 C27 1.499(5) . ? C25 C26 1.660(5) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? 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 C17 Pt1 B6 94.64(17) . . ? C17 Pt1 N2 178.84(14) . . ? B6 Pt1 N2 85.59(15) . . ? C17 Pt1 N1 100.24(16) . . ? B6 Pt1 N1 165.08(15) . . ? N2 Pt1 N1 79.56(14) . . ? C1 N1 C5 117.7(4) . . ? C1 N1 Pt1 129.3(3) . . ? C5 N1 Pt1 112.8(3) . . ? N1 C1 C2 124.0(4) . . ? N1 C1 H1A 118.0 . . ? C2 C1 H1A 118.0 . . ? B10 B1 B9 59.9(3) . . ? B10 B1 B2 60.1(3) . . ? B9 B1 B2 107.7(4) . . ? B10 B1 B3 107.0(4) . . ? B9 B1 B3 59.5(3) . . ? B2 B1 B3 106.7(4) . . ? B10 B1 B4 107.6(4) . . ? B9 B1 B4 107.5(4) . . ? B2 B1 B4 59.6(3) . . ? B3 B1 B4 59.5(3) . . ? B10 B1 H1 121.9 . . ? B9 B1 H1 121.9 . . ? B2 B1 H1 122.1 . . ? B3 B1 H1 122.7 . . ? B4 B1 H1 122.1 . . ? C10 N2 C6 121.3(3) . . ? C10 N2 Pt1 122.6(3) . . ? C6 N2 Pt1 116.0(3) . . ? C26 B2 B8 58.6(3) . . ? C26 B2 B10 59.2(3) . . ? B8 B2 B10 107.8(3) . . ? C26 B2 B4 105.8(4) . . ? B8 B2 B4 60.8(3) . . ? B10 B2 B4 107.7(3) . . ? C26 B2 B1 105.6(4) . . ? B8 B2 B1 108.9(4) . . ? B10 B2 B1 59.3(3) . . ? B4 B2 B1 60.4(3) . . ? C26 B2 H2 124.1 . . ? B8 B2 H2 121.2 . . ? B10 B2 H2 122.0 . . ? B4 B2 H2 121.8 . . ? B1 B2 H2 121.9 . . ? C3 C2 C1 117.5(5) . . ? C3 C2 H2A 121.2 . . ? C1 C2 H2A 121.2 . . ? C2 C3 C4 120.9(5) . . ? C2 C3 H3A 119.5 . . ? C4 C3 H3A 119.5 . . ? B7 B3 B9 61.5(3) . . ? B7 B3 B4 108.2(4) . . ? B9 B3 B4 108.4(4) . . ? B7 B3 B5 59.3(3) . . ? B9 B3 B5 109.0(4) . . ? B4 B3 B5 60.7(3) . . ? B7 B3 B1 109.0(4) . . ? B9 B3 B1 59.8(3) . . ? B4 B3 B1 60.3(3) . . ? B5 B3 B1 109.1(4) . . ? B7 B3 H3 121.3 . . ? B9 B3 H3 121.1 . . ? B4 B3 H3 121.5 . . ? B5 B3 H3 121.3 . . ? B1 B3 H3 121.2 . . ? B2 B4 B3 107.7(4) . . ? B2 B4 B8 59.2(3) . . ? B3 B4 B8 107.2(4) . . ? B2 B4 B1 60.0(3) . . ? B3 B4 B1 60.3(3) . . ? B8 B4 B1 107.3(4) . . ? B2 B4 B5 107.7(4) . . ? B3 B4 B5 59.9(3) . . ? B8 B4 B5 60.0(3) . . ? B1 B4 B5 108.4(4) . . ? B2 B4 H4 122.1 . . ? B3 B4 H4 121.9 . . ? B8 B4 H4 122.5 . . ? B1 B4 H4 121.6 . . ? B5 B4 H4 121.5 . . ? C3 C4 C5 118.4(5) . . ? C3 C4 H4A 120.8 . . ? C5 C4 H4A 120.8 . . ? N1 C5 C4 121.4(4) . . ? N1 C5 C6 115.1(4) . . ? C4 C5 C6 123.4(4) . . ? B7 B5 B3 59.9(3) . . ? B7 B5 B8 107.1(3) . . ? B3 B5 B8 106.6(4) . . ? B7 B5 B4 107.6(4) . . ? B3 B5 B4 59.4(3) . . ? B8 B5 B4 59.7(3) . . ? B7 B5 B6 61.0(3) . . ? B3 B5 B6 110.6(3) . . ? B8 B5 B6 61.6(3) . . ? B4 B5 B6 111.4(3) . . ? B7 B5 H5 122.3 . . ? B3 B5 H5 121.9 . . ? B8 B5 H5 122.6 . . ? B4 B5 H5 121.2 . . ? B6 B5 H5 118.6 . . ? B7 B6 B5 58.0(3) . . ? B7 B6 C25 56.4(2) . . ? B5 B6 C25 99.7(3) . . ? B7 B6 C26 99.1(3) . . ? B5 B6 C26 99.4(3) . . ? C25 B6 C26 54.3(2) . . ? B7 B6 B8 102.6(4) . . ? B5 B6 B8 58.6(3) . . ? C25 B6 B8 97.8(3) . . ? C26 B6 B8 54.8(2) . . ? B7 B6 Pt1 136.1(3) . . ? B5 B6 Pt1 142.4(3) . . ? C25 B6 Pt1 116.6(3) . . ? C26 B6 Pt1 109.1(3) . . ? B8 B6 Pt1 121.0(3) . . ? N2 C6 C7 120.3(4) . . ? N2 C6 C5 116.1(4) . . ? C7 C6 C5 123.6(4) . . ? C25 B7 B5 106.1(3) . . ? C25 B7 B3 104.5(4) . . ? B5 B7 B3 60.8(3) . . ? C25 B7 B9 58.2(3) . . ? B5 B7 B9 108.5(4) . . ? B3 B7 B9 59.3(3) . . ? C25 B7 B6 62.0(2) . . ? B5 B7 B6 61.1(3) . . ? B3 B7 B6 111.4(4) . . ? B9 B7 B6 111.8(3) . . ? C25 B7 H7 124.3 . . ? B5 B7 H7 121.9 . . ? B3 B7 H7 122.0 . . ? B9 B7 H7 121.2 . . ? B6 B7 H7 117.8 . . ? C8 C7 C6 118.9(4) . . ? C8 C7 H7A 120.5 . . ? C6 C7 H7A 120.5 . . ? C7 C8 C9 122.5(4) . . ? C7 C8 H8A 118.8 . . ? C9 C8 H8A 118.8 . . ? C26 B8 B2 59.2(3) . . ? C26 B8 B4 105.7(4) . . ? B2 B8 B4 60.0(3) . . ? C26 B8 B5 106.1(3) . . ? B2 B8 B5 108.7(4) . . ? B4 B8 B5 60.3(3) . . ? C26 B8 B6 62.5(2) . . ? B2 B8 B6 112.6(3) . . ? B4 B8 B6 110.3(3) . . ? B5 B8 B6 59.7(3) . . ? C26 B8 H8 123.3 . . ? B2 B8 H8 120.2 . . ? B4 B8 H8 122.0 . . ? B5 B8 H8 122.7 . . ? B6 B8 H8 118.4 . . ? C25 B9 B10 59.4(3) . . ? C25 B9 B3 104.4(4) . . ? B10 B9 B3 107.7(4) . . ? C25 B9 B1 105.6(3) . . ? B10 B9 B1 59.6(3) . . ? B3 B9 B1 60.7(3) . . ? C25 B9 B7 58.2(3) . . ? B10 B9 B7 107.5(4) . . ? B3 B9 B7 59.3(3) . . ? B1 B9 B7 108.0(4) . . ? C25 B9 H9 124.4 . . ? B10 B9 H9 121.7 . . ? B3 B9 H9 122.6 . . ? B1 B9 H9 121.8 . . ? B7 B9 H9 122.1 . . ? C8 C9 C10 115.9(4) . . ? C8 C9 C11 116.8(4) . . ? C10 C9 C11 127.2(4) . . ? N2 C10 C9 121.1(4) . . ? N2 C10 C26 114.0(3) . . ? C9 C10 C26 124.9(4) . . ? C26 B10 C25 58.0(2) . . ? C26 B10 B1 106.1(3) . . ? C25 B10 B1 105.9(3) . . ? C26 B10 B9 106.0(3) . . ? C25 B10 B9 58.9(2) . . ? B1 B10 B9 60.5(3) . . ? C26 B10 B2 58.6(3) . . ? C25 B10 B2 105.2(3) . . ? B1 B10 B2 60.6(3) . . ? B9 B10 B2 108.6(4) . . ? C26 B10 H10 123.7 . . ? C25 B10 H10 124.0 . . ? B1 B10 H10 122.1 . . ? B9 B10 H10 121.6 . . ? B2 B10 H10 122.0 . . ? C12 C11 C16 119.3(4) . . ? C12 C11 C9 118.8(4) . . ? C16 C11 C9 121.7(4) . . ? C11 C12 C13 120.5(4) . . ? C11 C12 H12A 119.8 . . ? C13 C12 H12A 119.8 . . ? C12 C13 C14 119.4(4) . . ? C12 C13 H13A 120.3 . . ? C14 C13 H13A 120.3 . . ? C15 C14 C13 120.6(4) . . ? C15 C14 Br1 120.4(4) . . ? C13 C14 Br1 119.0(4) . . ? C16 C15 C14 119.5(4) . . ? C16 C15 H15A 120.2 . . ? C14 C15 H15A 120.2 . . ? C15 C16 C11 120.6(4) . . ? C15 C16 H16A 119.7 . . ? C11 C16 H16A 119.7 . . ? C18 C17 Pt1 177.0(4) . . ? C17 C18 C19 176.0(4) . . ? C24 C19 C20 117.7(4) . . ? C24 C19 C18 120.9(4) . . ? C20 C19 C18 121.4(4) . . ? C21 C20 C19 120.2(5) . . ? C21 C20 H20A 119.9 . . ? C19 C20 H20A 119.9 . . ? C22 C21 C20 121.1(5) . . ? C22 C21 H21A 119.4 . . ? C20 C21 H21A 119.4 . . ? C23 C22 C21 118.9(5) . . ? C23 C22 H22A 120.5 . . ? C21 C22 H22A 120.5 . . ? C22 C23 C24 120.9(6) . . ? C22 C23 H23A 119.6 . . ? C24 C23 H23A 119.6 . . ? C19 C24 C23 121.3(5) . . ? C19 C24 H24A 119.4 . . ? C23 C24 H24A 119.4 . . ? C27 C25 C26 119.0(3) . . ? C27 C25 B7 122.2(4) . . ? C26 C25 B7 110.4(3) . . ? C27 C25 B9 119.0(3) . . ? C26 C25 B9 110.4(3) . . ? B7 C25 B9 63.5(3) . . ? C27 C25 B10 115.6(3) . . ? C26 C25 B10 60.8(2) . . ? B7 C25 B10 113.6(4) . . ? B9 C25 B10 61.7(3) . . ? C27 C25 B6 116.8(3) . . ? C26 C25 B6 63.6(2) . . ? B7 C25 B6 61.6(3) . . ? B9 C25 B6 116.0(3) . . ? B10 C25 B6 116.4(3) . . ? C10 C26 C25 117.4(3) . . ? C10 C26 B8 118.1(4) . . ? C25 C26 B8 110.2(3) . . ? C10 C26 B2 125.7(3) . . ? C25 C26 B2 110.6(3) . . ? B8 C26 B2 62.2(3) . . ? C10 C26 B10 123.2(3) . . ? C25 C26 B10 61.1(2) . . ? B8 C26 B10 113.2(3) . . ? B2 C26 B10 62.2(3) . . ? C10 C26 B6 108.6(3) . . ? C25 C26 B6 62.1(2) . . ? B8 C26 B6 62.8(3) . . ? B2 C26 B6 115.3(3) . . ? B10 C26 B6 115.4(3) . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.39 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.134 _refine_diff_density_min -0.546 _refine_diff_density_rms 0.087