# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_10004 _database_code_depnum_ccdc_archive 'CCDC 882454' #TrackingRef '11329_web_deposit_cif_file_0_LeighJ.K.Boerner_1337127702.10004.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H44 N4 Pt Si2' _chemical_formula_weight 1000.20 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' Si Si 0.0817 0.0704 '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' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.7158(10) _cell_length_b 12.6374(11) _cell_length_c 17.1090(14) _cell_angle_alpha 73.831(2) _cell_angle_beta 89.353(2) _cell_angle_gamma 68.496(2) _cell_volume 2251.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9856 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 28.13 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.475 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1004 _exptl_absorpt_coefficient_mu 3.210 _exptl_absorpt_correction_type multi-scans _exptl_absorpt_correction_T_min 0.5521 _exptl_absorpt_correction_T_max 0.6993 _exptl_absorpt_process_details 'SADABS, R. Blessing; 1995' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_details '0.30 degree frames measured for 10 seconds each' _diffrn_measurement_method 'omega and phi scans' _diffrn_measurement_device 'APEX Kappa Duo' _diffrn_measurement_device_type Kappa _diffrn_detector 'CCD area detector' _diffrn_detector_type 'Bruker APEXII' _diffrn_detector_area_resol_mean 83.33 _diffrn_reflns_number 41504 _diffrn_reflns_av_R_equivalents 0.0416 _diffrn_reflns_av_sigmaI/netI 0.0480 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 28.31 _reflns_number_total 11116 _reflns_number_gt 9616 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX II v2009.5.0 (Bruker, 2009)' _computing_cell_refinement 'APEX II v2009.5.0 (Bruker, 2009)' _computing_data_reduction 'APEX II v2009.5.0 (Bruker, 2009)' _computing_structure_solution 'SIR-2004 (Burla et al., 2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Bruker, 2008)' _computing_publication_material 'SHELXTL (Bruker, 2008)' _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^)+(0.0298P)^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 11116 _refine_ls_number_parameters 556 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0385 _refine_ls_R_factor_gt 0.0291 _refine_ls_wR_factor_ref 0.0607 _refine_ls_wR_factor_gt 0.0577 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _refine_ls_shift/su_max 0.003 _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 0.755453(9) 0.501847(9) 0.702397(6) 0.01743(4) Uani 1 1 d . . . Si1 Si 0.51934(8) 0.66677(8) 1.15037(5) 0.0294(2) Uani 1 1 d . . . Si2 Si 0.98392(8) 0.31314(8) 1.21782(5) 0.02872(19) Uani 1 1 d . . . N1 N 0.75520(19) 0.5021(2) 0.82097(13) 0.0191(5) Uani 1 1 d . . . N2 N 0.9107(2) 0.3556(2) 0.73058(13) 0.0207(5) Uani 1 1 d . . . N3 N 0.7548(2) 0.5011(2) 0.58479(13) 0.0213(5) Uani 1 1 d . . . N4 N 0.60102(19) 0.6498(2) 0.67236(13) 0.0205(5) Uani 1 1 d . . . C1 C 0.6644(2) 0.5784(2) 0.85405(16) 0.0181(6) Uani 1 1 d . . . C2 C 0.6970(2) 0.5464(2) 0.94153(16) 0.0190(6) Uani 1 1 d . . . C3 C 0.8103(2) 0.4544(2) 0.95955(16) 0.0195(6) Uani 1 1 d . . . C4 C 0.8448(2) 0.4244(2) 0.88448(16) 0.0190(6) Uani 1 1 d . . . C5 C 0.9475(2) 0.3290(3) 0.87826(16) 0.0218(6) Uani 1 1 d . . . C6 C 0.9768(2) 0.2976(3) 0.80630(17) 0.0238(6) Uani 1 1 d . . . C7 C 1.0850(3) 0.1994(3) 0.80090(18) 0.0318(7) Uani 1 1 d . . . H7A H 1.1455 0.1450 0.8446 0.038 Uiso 1 1 calc R . . C8 C 1.0845(3) 0.1987(3) 0.72253(18) 0.0305(7) Uani 1 1 d . . . H8A H 1.1454 0.1442 0.7005 0.037 Uiso 1 1 calc R . . C9 C 0.9757(2) 0.2950(3) 0.67820(17) 0.0231(6) Uani 1 1 d . . . C10 C 0.9437(3) 0.3242(3) 0.59463(17) 0.0230(6) Uani 1 1 d . . . C11 C 0.8395(3) 0.4198(3) 0.55198(16) 0.0225(6) Uani 1 1 d . . . C12 C 0.8047(3) 0.4499(3) 0.46640(17) 0.0302(7) Uani 1 1 d . . . H12A H 0.8474 0.4080 0.4299 0.036 Uiso 1 1 calc R . . C13 C 0.7011(3) 0.5479(3) 0.44692(18) 0.0301(7) Uani 1 1 d . . . H13A H 0.6571 0.5883 0.3941 0.036 Uiso 1 1 calc R . . C14 C 0.6688(3) 0.5805(3) 0.52070(16) 0.0238(6) Uani 1 1 d . . . C15 C 0.5671(2) 0.6783(3) 0.52466(16) 0.0233(6) Uani 1 1 d . . . C16 C 0.5371(2) 0.7102(3) 0.59643(16) 0.0234(6) Uani 1 1 d . . . C17 C 0.4309(3) 0.8099(3) 0.60132(18) 0.0308(7) Uani 1 1 d . . . H17A H 0.3721 0.8660 0.5572 0.037 Uiso 1 1 calc R . . C18 C 0.4301(3) 0.8094(3) 0.68027(17) 0.0294(7) Uani 1 1 d . . . H18A H 0.3707 0.8652 0.7022 0.035 Uiso 1 1 calc R . . C19 C 0.5358(2) 0.7087(3) 0.72506(16) 0.0220(6) Uani 1 1 d . . . C20 C 0.5624(2) 0.6742(2) 0.80969(16) 0.0199(6) Uani 1 1 d . . . C21 C 1.0382(2) 0.2490(2) 0.95158(16) 0.0215(6) Uani 1 1 d . . . C22 C 1.0238(3) 0.1474(3) 1.00019(17) 0.0235(6) Uani 1 1 d . . . H22A H 0.9518 0.1331 0.9906 0.028 Uiso 1 1 calc R . . C23 C 1.1139(3) 0.0669(3) 1.06267(17) 0.0276(7) Uani 1 1 d . . . H23A H 1.1024 -0.0011 1.0969 0.033 Uiso 1 1 calc R . . C24 C 1.2198(3) 0.0857(3) 1.07497(18) 0.0300(7) Uani 1 1 d . . . H24A H 1.2828 0.0291 1.1165 0.036 Uiso 1 1 calc R . . C25 C 1.2349(3) 0.1869(3) 1.02706(18) 0.0307(7) Uani 1 1 d . . . H25A H 1.3077 0.2003 1.0360 0.037 Uiso 1 1 calc R . . C26 C 1.1435(3) 0.2684(3) 0.96611(17) 0.0269(7) Uani 1 1 d . . . H26A H 1.1533 0.3384 0.9339 0.032 Uiso 1 1 calc R . . C27 C 1.0270(2) 0.2466(3) 0.54899(16) 0.0231(6) Uani 1 1 d . . . C28 C 1.0344(3) 0.1313(3) 0.56007(19) 0.0309(7) Uani 1 1 d . . . H28A H 0.9839 0.1013 0.5963 0.037 Uiso 1 1 calc R . . C29 C 1.1144(3) 0.0592(3) 0.5192(2) 0.0373(8) Uani 1 1 d . . . H29A H 1.1191 -0.0199 0.5278 0.045 Uiso 1 1 calc R . . C30 C 1.1873(3) 0.1022(3) 0.46581(18) 0.0341(8) Uani 1 1 d . . . H30A H 1.2419 0.0529 0.4374 0.041 Uiso 1 1 calc R . . C31 C 1.1806(3) 0.2168(3) 0.45382(18) 0.0316(7) Uani 1 1 d . . . H31A H 1.2305 0.2465 0.4169 0.038 Uiso 1 1 calc R . . C32 C 1.1017(3) 0.2888(3) 0.49519(17) 0.0273(7) Uani 1 1 d . . . H32A H 1.0983 0.3674 0.4870 0.033 Uiso 1 1 calc R . . C33 C 0.4824(3) 0.7541(3) 0.44835(17) 0.0267(7) Uani 1 1 d . . . C34 C 0.3951(3) 0.7185(3) 0.42126(19) 0.0370(8) Uani 1 1 d . . . H34A H 0.3908 0.6445 0.4507 0.044 Uiso 1 1 calc R . . C35 C 0.3143(3) 0.7893(3) 0.3519(2) 0.0436(9) Uani 1 1 d . . . H35A H 0.2556 0.7634 0.3336 0.052 Uiso 1 1 calc R . . C36 C 0.3193(3) 0.8972(3) 0.30948(19) 0.0393(9) Uani 1 1 d . . . H36A H 0.2630 0.9465 0.2624 0.047 Uiso 1 1 calc R . . C37 C 0.4052(3) 0.9337(3) 0.33501(19) 0.0383(8) Uani 1 1 d . . . H37A H 0.4086 1.0080 0.3054 0.046 Uiso 1 1 calc R . . C38 C 0.4877(3) 0.8620(3) 0.40427(18) 0.0325(7) Uani 1 1 d . . . H38A H 0.5477 0.8873 0.4213 0.039 Uiso 1 1 calc R . . C39 C 0.4697(2) 0.7502(2) 0.85273(16) 0.0201(6) Uani 1 1 d . . . C40 C 0.3698(3) 0.7211(3) 0.88005(18) 0.0271(7) Uani 1 1 d . . . H40A H 0.3643 0.6498 0.8755 0.032 Uiso 1 1 calc R . . C41 C 0.2786(3) 0.7953(3) 0.91370(19) 0.0339(8) Uani 1 1 d . . . H41A H 0.2097 0.7757 0.9313 0.041 Uiso 1 1 calc R . . C42 C 0.2869(3) 0.8973(3) 0.92182(19) 0.0353(8) Uani 1 1 d . . . H42A H 0.2245 0.9476 0.9457 0.042 Uiso 1 1 calc R . . C43 C 0.3859(3) 0.9269(3) 0.8954(2) 0.0349(8) Uani 1 1 d . . . H43A H 0.3917 0.9974 0.9011 0.042 Uiso 1 1 calc R . . C44 C 0.4769(3) 0.8538(3) 0.86037(18) 0.0273(7) Uani 1 1 d . . . H44A H 0.5445 0.8749 0.8416 0.033 Uiso 1 1 calc R . . C45 C 0.6297(3) 0.5945(3) 1.00242(17) 0.0229(6) Uani 1 1 d . . . C46 C 0.5845(3) 0.6229(3) 1.06023(18) 0.0274(7) Uani 1 1 d . . . C47 C 0.3489(3) 0.7353(3) 1.1316(2) 0.0407(9) Uani 1 1 d . . . H47A H 0.3188 0.6861 1.1088 0.061 Uiso 1 1 calc R . . H47B H 0.3239 0.8152 1.0928 0.061 Uiso 1 1 calc R . . H47C H 0.3137 0.7407 1.1833 0.061 Uiso 1 1 calc R . . C48 C 0.5808(4) 0.7757(4) 1.1667(3) 0.0651(13) Uani 1 1 d . . . H48A H 0.5626 0.8422 1.1165 0.098 Uiso 1 1 calc R . . H48B H 0.6702 0.7369 1.1810 0.098 Uiso 1 1 calc R . . H48C H 0.5420 0.8057 1.2114 0.098 Uiso 1 1 calc R . . C49 C 0.5670(3) 0.5325(3) 1.24053(18) 0.0374(8) Uani 1 1 d . . . H49A H 0.5406 0.4727 1.2290 0.056 Uiso 1 1 calc R . . H49B H 0.5286 0.5541 1.2880 0.056 Uiso 1 1 calc R . . H49C H 0.6569 0.4998 1.2522 0.056 Uiso 1 1 calc R . . C50 C 0.8750(2) 0.4027(2) 1.03994(17) 0.0226(6) Uani 1 1 d . . . C51 C 0.9186(3) 0.3676(3) 1.10958(18) 0.0282(7) Uani 1 1 d . . . C52 C 0.9386(3) 0.4433(3) 1.25781(19) 0.0383(8) Uani 1 1 d . . . H52A H 0.9626 0.5052 1.2218 0.057 Uiso 1 1 calc R . . H52B H 0.9801 0.4190 1.3130 0.057 Uiso 1 1 calc R . . H52C H 0.8491 0.4747 1.2598 0.057 Uiso 1 1 calc R . . C53 C 0.9219(4) 0.2015(4) 1.2759(2) 0.0594(12) Uani 1 1 d . . . H53A H 0.8321 0.2394 1.2741 0.089 Uiso 1 1 calc R . . H53B H 0.9584 0.1701 1.3329 0.089 Uiso 1 1 calc R . . H53C H 0.9426 0.1362 1.2514 0.089 Uiso 1 1 calc R . . C54 C 1.1544(3) 0.2460(3) 1.2223(2) 0.0360(8) Uani 1 1 d . . . H54A H 1.1838 0.3012 1.1834 0.054 Uiso 1 1 calc R . . H54B H 1.1788 0.1713 1.2082 0.054 Uiso 1 1 calc R . . H54C H 1.1906 0.2301 1.2777 0.054 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 0.01558(5) 0.01869(6) 0.01320(5) -0.00409(4) 0.00079(4) -0.00153(4) Si1 0.0384(5) 0.0315(5) 0.0271(4) -0.0166(4) 0.0149(4) -0.0174(4) Si2 0.0321(5) 0.0334(5) 0.0180(4) -0.0025(4) -0.0027(3) -0.0130(4) N1 0.0191(11) 0.0201(13) 0.0131(11) -0.0036(10) 0.0003(9) -0.0028(10) N2 0.0186(11) 0.0206(13) 0.0173(12) -0.0068(10) -0.0007(9) -0.0001(10) N3 0.0199(11) 0.0205(13) 0.0177(12) -0.0050(10) 0.0017(9) -0.0015(10) N4 0.0176(11) 0.0220(13) 0.0153(11) -0.0045(10) 0.0000(9) -0.0005(10) C1 0.0171(13) 0.0167(14) 0.0167(13) -0.0041(11) 0.0019(11) -0.0026(11) C2 0.0190(13) 0.0182(15) 0.0170(13) -0.0042(12) -0.0001(11) -0.0044(11) C3 0.0205(13) 0.0205(15) 0.0168(13) -0.0070(12) 0.0028(11) -0.0060(12) C4 0.0219(14) 0.0179(15) 0.0151(13) -0.0035(11) 0.0004(11) -0.0061(12) C5 0.0212(14) 0.0216(16) 0.0182(14) -0.0048(12) -0.0002(11) -0.0039(12) C6 0.0191(14) 0.0231(16) 0.0199(14) -0.0051(12) 0.0000(11) 0.0017(12) C7 0.0265(16) 0.0290(18) 0.0229(16) -0.0065(14) -0.0027(13) 0.0079(13) C8 0.0274(16) 0.0286(18) 0.0234(15) -0.0119(14) 0.0006(13) 0.0064(13) C9 0.0201(14) 0.0209(16) 0.0233(15) -0.0079(13) 0.0014(12) -0.0012(12) C10 0.0238(14) 0.0244(16) 0.0199(14) -0.0086(12) 0.0053(12) -0.0067(13) C11 0.0238(14) 0.0258(16) 0.0178(14) -0.0097(12) 0.0038(11) -0.0071(13) C12 0.0278(16) 0.0355(19) 0.0198(15) -0.0096(14) 0.0022(12) -0.0025(14) C13 0.0312(16) 0.0350(19) 0.0164(14) -0.0076(14) -0.0009(12) -0.0039(14) C14 0.0269(15) 0.0261(17) 0.0150(13) -0.0057(12) 0.0027(12) -0.0065(13) C15 0.0218(14) 0.0261(17) 0.0164(14) -0.0008(12) -0.0005(11) -0.0065(13) C16 0.0179(13) 0.0272(17) 0.0174(14) -0.0038(12) 0.0001(11) -0.0020(12) C17 0.0254(15) 0.0288(18) 0.0207(15) -0.0022(13) -0.0023(12) 0.0056(13) C18 0.0230(15) 0.0300(18) 0.0222(15) -0.0070(14) 0.0000(12) 0.0043(13) C19 0.0189(13) 0.0228(16) 0.0182(14) -0.0053(12) 0.0024(11) -0.0016(12) C20 0.0174(13) 0.0201(15) 0.0197(14) -0.0062(12) 0.0042(11) -0.0039(12) C21 0.0229(14) 0.0198(15) 0.0156(13) -0.0072(12) 0.0013(11) 0.0005(12) C22 0.0250(14) 0.0230(16) 0.0201(14) -0.0096(12) 0.0047(12) -0.0039(12) C23 0.0374(17) 0.0172(15) 0.0206(15) -0.0029(12) 0.0030(13) -0.0039(13) C24 0.0309(16) 0.0277(18) 0.0185(15) -0.0053(13) -0.0073(12) 0.0025(14) C25 0.0245(15) 0.0369(19) 0.0252(16) -0.0070(14) -0.0042(13) -0.0068(14) C26 0.0272(15) 0.0277(17) 0.0222(15) -0.0048(13) 0.0016(12) -0.0081(13) C27 0.0209(14) 0.0272(17) 0.0175(14) -0.0085(12) 0.0000(11) -0.0033(12) C28 0.0334(17) 0.0291(18) 0.0286(16) -0.0093(14) 0.0072(14) -0.0094(14) C29 0.0427(19) 0.0264(18) 0.0400(19) -0.0169(16) 0.0059(16) -0.0049(15) C30 0.0262(16) 0.041(2) 0.0242(16) -0.0174(15) 0.0010(13) 0.0050(15) C31 0.0274(16) 0.040(2) 0.0257(16) -0.0132(15) 0.0065(13) -0.0086(15) C32 0.0270(15) 0.0297(18) 0.0239(15) -0.0118(13) 0.0042(12) -0.0067(14) C33 0.0258(15) 0.0303(18) 0.0164(14) -0.0076(13) 0.0025(12) -0.0017(13) C34 0.0363(18) 0.042(2) 0.0232(16) -0.0005(15) -0.0033(14) -0.0113(16) C35 0.0332(18) 0.060(3) 0.0285(18) -0.0053(18) -0.0075(15) -0.0125(18) C36 0.0325(18) 0.048(2) 0.0163(15) -0.0050(15) -0.0044(13) 0.0049(16) C37 0.045(2) 0.0299(19) 0.0216(16) -0.0007(14) 0.0023(15) 0.0009(16) C38 0.0363(17) 0.0347(19) 0.0214(15) -0.0060(14) 0.0008(13) -0.0094(15) C39 0.0186(13) 0.0208(15) 0.0145(13) -0.0043(12) -0.0016(11) -0.0009(12) C40 0.0266(15) 0.0271(17) 0.0289(16) -0.0131(14) 0.0062(13) -0.0082(13) C41 0.0300(17) 0.0348(19) 0.0380(18) -0.0157(16) 0.0131(14) -0.0101(15) C42 0.0359(18) 0.0261(18) 0.0350(18) -0.0113(15) 0.0135(15) -0.0003(15) C43 0.046(2) 0.0174(17) 0.0400(19) -0.0118(15) 0.0059(16) -0.0087(15) C44 0.0268(15) 0.0238(17) 0.0292(16) -0.0082(13) 0.0049(13) -0.0072(13) C45 0.0233(14) 0.0222(16) 0.0211(14) -0.0056(12) 0.0010(12) -0.0068(13) C46 0.0338(16) 0.0241(17) 0.0223(15) -0.0066(13) 0.0053(13) -0.0087(14) C47 0.046(2) 0.034(2) 0.0364(19) -0.0104(16) 0.0156(16) -0.0090(17) C48 0.085(3) 0.074(3) 0.085(3) -0.061(3) 0.051(3) -0.058(3) C49 0.0365(18) 0.050(2) 0.0270(17) -0.0125(16) 0.0058(14) -0.0176(17) C50 0.0224(14) 0.0187(15) 0.0219(15) -0.0059(12) 0.0025(12) -0.0025(12) C51 0.0315(16) 0.0266(17) 0.0237(16) -0.0066(13) 0.0001(13) -0.0083(14) C52 0.0376(18) 0.052(2) 0.0271(17) -0.0177(16) 0.0041(14) -0.0143(17) C53 0.065(3) 0.069(3) 0.039(2) 0.015(2) -0.0139(19) -0.041(2) C54 0.0363(18) 0.033(2) 0.0307(18) -0.0090(15) -0.0034(14) -0.0034(15) _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 N2 2.004(2) . ? Pt1 N4 2.010(2) . ? Pt1 N3 2.015(2) . ? Pt1 N1 2.030(2) . ? Si1 C46 1.846(3) . ? Si1 C47 1.853(3) . ? Si1 C49 1.854(3) . ? Si1 C48 1.855(4) . ? Si2 C51 1.851(3) . ? Si2 C52 1.854(3) . ? Si2 C54 1.854(3) . ? Si2 C53 1.860(3) . ? N1 C1 1.385(3) . ? N1 C4 1.387(3) . ? N2 C6 1.376(3) . ? N2 C9 1.382(3) . ? N3 C14 1.376(4) . ? N3 C11 1.384(3) . ? N4 C16 1.372(3) . ? N4 C19 1.376(3) . ? C1 C20 1.385(4) . ? C1 C2 1.453(4) . ? C2 C3 1.373(4) . ? C2 C45 1.435(4) . ? C3 C50 1.433(4) . ? C3 C4 1.450(3) . ? C4 C5 1.385(4) . ? C5 C6 1.398(4) . ? C5 C21 1.504(4) . ? C6 C7 1.436(4) . ? C7 C8 1.343(4) . ? C7 H7A 0.9500 . ? C8 C9 1.432(4) . ? C8 H8A 0.9500 . ? C9 C10 1.392(4) . ? C10 C11 1.390(4) . ? C10 C27 1.494(4) . ? C11 C12 1.430(4) . ? C12 C13 1.340(4) . ? C12 H12A 0.9500 . ? C13 C14 1.439(4) . ? C13 H13A 0.9500 . ? C14 C15 1.385(4) . ? C15 C16 1.398(4) . ? C15 C33 1.497(4) . ? C16 C17 1.432(4) . ? C17 C18 1.349(4) . ? C17 H17A 0.9500 . ? C18 C19 1.436(4) . ? C18 H18A 0.9500 . ? C19 C20 1.394(4) . ? C20 C39 1.502(4) . ? C21 C26 1.381(4) . ? C21 C22 1.389(4) . ? C22 C23 1.388(4) . ? C22 H22A 0.9500 . ? C23 C24 1.374(4) . ? C23 H23A 0.9500 . ? C24 C25 1.385(4) . ? C24 H24A 0.9500 . ? C25 C26 1.383(4) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 C28 1.386(4) . ? C27 C32 1.396(4) . ? C28 C29 1.382(4) . ? C28 H28A 0.9500 . ? C29 C30 1.380(4) . ? C29 H29A 0.9500 . ? C30 C31 1.377(4) . ? C30 H30A 0.9500 . ? C31 C32 1.382(4) . ? C31 H31A 0.9500 . ? C32 H32A 0.9500 . ? C33 C38 1.387(4) . ? C33 C34 1.388(4) . ? C34 C35 1.385(4) . ? C34 H34A 0.9500 . ? C35 C36 1.378(5) . ? C35 H35A 0.9500 . ? C36 C37 1.371(5) . ? C36 H36A 0.9500 . ? C37 C38 1.395(4) . ? C37 H37A 0.9500 . ? C38 H38A 0.9500 . ? C39 C44 1.383(4) . ? C39 C40 1.391(4) . ? C40 C41 1.381(4) . ? C40 H40A 0.9500 . ? C41 C42 1.372(4) . ? C41 H41A 0.9500 . ? C42 C43 1.378(4) . ? C42 H42A 0.9500 . ? C43 C44 1.386(4) . ? C43 H43A 0.9500 . ? C44 H44A 0.9500 . ? C45 C46 1.197(4) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 C51 1.196(4) . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 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 N2 Pt1 N4 178.98(9) . . ? N2 Pt1 N3 89.64(9) . . ? N4 Pt1 N3 89.63(9) . . ? N2 Pt1 N1 90.45(9) . . ? N4 Pt1 N1 90.29(9) . . ? N3 Pt1 N1 179.59(8) . . ? C46 Si1 C47 109.68(15) . . ? C46 Si1 C49 108.84(14) . . ? C47 Si1 C49 109.96(15) . . ? C46 Si1 C48 107.90(15) . . ? C47 Si1 C48 110.08(19) . . ? C49 Si1 C48 110.34(19) . . ? C51 Si2 C52 107.59(15) . . ? C51 Si2 C54 108.75(14) . . ? C52 Si2 C54 109.47(15) . . ? C51 Si2 C53 108.97(16) . . ? C52 Si2 C53 111.14(18) . . ? C54 Si2 C53 110.85(18) . . ? C1 N1 C4 107.1(2) . . ? C1 N1 Pt1 126.52(18) . . ? C4 N1 Pt1 126.40(17) . . ? C6 N2 C9 105.9(2) . . ? C6 N2 Pt1 126.50(18) . . ? C9 N2 Pt1 127.54(19) . . ? C14 N3 C11 105.8(2) . . ? C14 N3 Pt1 127.01(18) . . ? C11 N3 Pt1 127.18(19) . . ? C16 N4 C19 106.1(2) . . ? C16 N4 Pt1 127.43(18) . . ? C19 N4 Pt1 126.45(18) . . ? C20 C1 N1 125.1(2) . . ? C20 C1 C2 125.5(2) . . ? N1 C1 C2 109.3(2) . . ? C3 C2 C45 123.0(3) . . ? C3 C2 C1 107.0(2) . . ? C45 C2 C1 130.0(2) . . ? C2 C3 C50 122.9(2) . . ? C2 C3 C4 107.2(2) . . ? C50 C3 C4 129.8(2) . . ? C5 C4 N1 125.4(2) . . ? C5 C4 C3 125.2(3) . . ? N1 C4 C3 109.3(2) . . ? C4 C5 C6 124.8(3) . . ? C4 C5 C21 121.0(2) . . ? C6 C5 C21 114.2(2) . . ? N2 C6 C5 126.4(3) . . ? N2 C6 C7 109.7(2) . . ? C5 C6 C7 123.9(3) . . ? C8 C7 C6 107.2(3) . . ? C8 C7 H7A 126.4 . . ? C6 C7 H7A 126.4 . . ? C7 C8 C9 107.6(3) . . ? C7 C8 H8A 126.2 . . ? C9 C8 H8A 126.2 . . ? N2 C9 C10 125.8(3) . . ? N2 C9 C8 109.5(2) . . ? C10 C9 C8 124.6(3) . . ? C11 C10 C9 124.0(2) . . ? C11 C10 C27 118.7(2) . . ? C9 C10 C27 117.3(3) . . ? N3 C11 C10 125.8(2) . . ? N3 C11 C12 109.6(2) . . ? C10 C11 C12 124.6(3) . . ? C13 C12 C11 107.6(3) . . ? C13 C12 H12A 126.2 . . ? C11 C12 H12A 126.2 . . ? C12 C13 C14 107.3(3) . . ? C12 C13 H13A 126.3 . . ? C14 C13 H13A 126.3 . . ? N3 C14 C15 126.2(2) . . ? N3 C14 C13 109.6(2) . . ? C15 C14 C13 124.2(3) . . ? C14 C15 C16 123.8(3) . . ? C14 C15 C33 118.7(2) . . ? C16 C15 C33 117.5(3) . . ? N4 C16 C15 125.9(3) . . ? N4 C16 C17 110.0(2) . . ? C15 C16 C17 124.2(3) . . ? C18 C17 C16 107.2(3) . . ? C18 C17 H17A 126.4 . . ? C16 C17 H17A 126.4 . . ? C17 C18 C19 107.2(3) . . ? C17 C18 H18A 126.4 . . ? C19 C18 H18A 126.4 . . ? N4 C19 C20 126.2(3) . . ? N4 C19 C18 109.6(2) . . ? C20 C19 C18 124.1(2) . . ? C1 C20 C19 125.2(2) . . ? C1 C20 C39 120.1(2) . . ? C19 C20 C39 114.7(2) . . ? C26 C21 C22 119.1(3) . . ? C26 C21 C5 120.4(3) . . ? C22 C21 C5 120.1(3) . . ? C23 C22 C21 120.3(3) . . ? C23 C22 H22A 119.8 . . ? C21 C22 H22A 119.8 . . ? C24 C23 C22 119.9(3) . . ? C24 C23 H23A 120.0 . . ? C22 C23 H23A 120.0 . . ? C23 C24 C25 120.2(3) . . ? C23 C24 H24A 119.9 . . ? C25 C24 H24A 119.9 . . ? C26 C25 C24 119.7(3) . . ? C26 C25 H25A 120.2 . . ? C24 C25 H25A 120.2 . . ? C21 C26 C25 120.7(3) . . ? C21 C26 H26A 119.6 . . ? C25 C26 H26A 119.6 . . ? C28 C27 C32 118.5(3) . . ? C28 C27 C10 121.4(2) . . ? C32 C27 C10 120.0(3) . . ? C29 C28 C27 120.9(3) . . ? C29 C28 H28A 119.6 . . ? C27 C28 H28A 119.6 . . ? C30 C29 C28 120.1(3) . . ? C30 C29 H29A 120.0 . . ? C28 C29 H29A 120.0 . . ? C31 C30 C29 119.8(3) . . ? C31 C30 H30A 120.1 . . ? C29 C30 H30A 120.1 . . ? C30 C31 C32 120.4(3) . . ? C30 C31 H31A 119.8 . . ? C32 C31 H31A 119.8 . . ? C31 C32 C27 120.4(3) . . ? C31 C32 H32A 119.8 . . ? C27 C32 H32A 119.8 . . ? C38 C33 C34 118.7(3) . . ? C38 C33 C15 120.8(3) . . ? C34 C33 C15 120.5(3) . . ? C35 C34 C33 120.9(3) . . ? C35 C34 H34A 119.5 . . ? C33 C34 H34A 119.5 . . ? C36 C35 C34 119.7(3) . . ? C36 C35 H35A 120.1 . . ? C34 C35 H35A 120.1 . . ? C37 C36 C35 120.2(3) . . ? C37 C36 H36A 119.9 . . ? C35 C36 H36A 119.9 . . ? C36 C37 C38 120.3(3) . . ? C36 C37 H37A 119.9 . . ? C38 C37 H37A 119.9 . . ? C33 C38 C37 120.2(3) . . ? C33 C38 H38A 119.9 . . ? C37 C38 H38A 119.9 . . ? C44 C39 C40 119.2(3) . . ? C44 C39 C20 121.1(2) . . ? C40 C39 C20 119.5(3) . . ? C41 C40 C39 120.2(3) . . ? C41 C40 H40A 119.9 . . ? C39 C40 H40A 119.9 . . ? C42 C41 C40 120.3(3) . . ? C42 C41 H41A 119.9 . . ? C40 C41 H41A 119.9 . . ? C41 C42 C43 120.0(3) . . ? C41 C42 H42A 120.0 . . ? C43 C42 H42A 120.0 . . ? C42 C43 C44 120.0(3) . . ? C42 C43 H43A 120.0 . . ? C44 C43 H43A 120.0 . . ? C39 C44 C43 120.3(3) . . ? C39 C44 H44A 119.9 . . ? C43 C44 H44A 119.9 . . ? C46 C45 C2 171.8(3) . . ? C45 C46 Si1 178.2(3) . . ? Si1 C47 H47A 109.5 . . ? Si1 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? Si1 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? Si1 C48 H48A 109.5 . . ? Si1 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? Si1 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? Si1 C49 H49A 109.5 . . ? Si1 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? Si1 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C51 C50 C3 173.2(3) . . ? C50 C51 Si2 179.2(3) . . ? Si2 C52 H52A 109.5 . . ? Si2 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? Si2 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? Si2 C53 H53A 109.5 . . ? Si2 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? Si2 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? Si2 C54 H54A 109.5 . . ? Si2 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? Si2 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 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 N2 Pt1 N1 C1 -175.1(2) . . . . ? N4 Pt1 N1 C1 5.6(2) . . . . ? N3 Pt1 N1 C1 -73(14) . . . . ? N2 Pt1 N1 C4 3.5(2) . . . . ? N4 Pt1 N1 C4 -175.8(2) . . . . ? N3 Pt1 N1 C4 106(14) . . . . ? N4 Pt1 N2 C6 134(5) . . . . ? N3 Pt1 N2 C6 178.1(2) . . . . ? N1 Pt1 N2 C6 -2.3(2) . . . . ? N4 Pt1 N2 C9 -43(5) . . . . ? N3 Pt1 N2 C9 0.8(2) . . . . ? N1 Pt1 N2 C9 -179.6(2) . . . . ? N2 Pt1 N3 C14 179.5(2) . . . . ? N4 Pt1 N3 C14 -1.2(2) . . . . ? N1 Pt1 N3 C14 77(14) . . . . ? N2 Pt1 N3 C11 0.4(2) . . . . ? N4 Pt1 N3 C11 179.7(2) . . . . ? N1 Pt1 N3 C11 -102(14) . . . . ? N2 Pt1 N4 C16 44(5) . . . . ? N3 Pt1 N4 C16 0.1(2) . . . . ? N1 Pt1 N4 C16 -179.5(2) . . . . ? N2 Pt1 N4 C19 -138(5) . . . . ? N3 Pt1 N4 C19 177.8(2) . . . . ? N1 Pt1 N4 C19 -1.8(2) . . . . ? C4 N1 C1 C20 175.7(3) . . . . ? Pt1 N1 C1 C20 -5.5(4) . . . . ? C4 N1 C1 C2 -1.0(3) . . . . ? Pt1 N1 C1 C2 177.89(17) . . . . ? C20 C1 C2 C3 -173.8(3) . . . . ? N1 C1 C2 C3 2.8(3) . . . . ? C20 C1 C2 C45 7.1(5) . . . . ? N1 C1 C2 C45 -176.2(3) . . . . ? C45 C2 C3 C50 -3.9(4) . . . . ? C1 C2 C3 C50 177.0(2) . . . . ? C45 C2 C3 C4 175.8(2) . . . . ? C1 C2 C3 C4 -3.3(3) . . . . ? C1 N1 C4 C5 175.4(3) . . . . ? Pt1 N1 C4 C5 -3.4(4) . . . . ? C1 N1 C4 C3 -1.1(3) . . . . ? Pt1 N1 C4 C3 -179.97(17) . . . . ? C2 C3 C4 C5 -173.7(3) . . . . ? C50 C3 C4 C5 5.9(5) . . . . ? C2 C3 C4 N1 2.9(3) . . . . ? C50 C3 C4 N1 -177.5(3) . . . . ? N1 C4 C5 C6 0.8(5) . . . . ? C3 C4 C5 C6 176.8(3) . . . . ? N1 C4 C5 C21 -179.1(2) . . . . ? C3 C4 C5 C21 -3.1(4) . . . . ? C9 N2 C6 C5 178.6(3) . . . . ? Pt1 N2 C6 C5 0.8(4) . . . . ? C9 N2 C6 C7 0.1(3) . . . . ? Pt1 N2 C6 C7 -177.71(19) . . . . ? C4 C5 C6 N2 0.6(5) . . . . ? C21 C5 C6 N2 -179.5(3) . . . . ? C4 C5 C6 C7 178.9(3) . . . . ? C21 C5 C6 C7 -1.2(4) . . . . ? N2 C6 C7 C8 0.5(4) . . . . ? C5 C6 C7 C8 -178.1(3) . . . . ? C6 C7 C8 C9 -0.8(4) . . . . ? C6 N2 C9 C10 -178.7(3) . . . . ? Pt1 N2 C9 C10 -0.9(4) . . . . ? C6 N2 C9 C8 -0.6(3) . . . . ? Pt1 N2 C9 C8 177.18(19) . . . . ? C7 C8 C9 N2 0.9(4) . . . . ? C7 C8 C9 C10 179.0(3) . . . . ? N2 C9 C10 C11 -0.3(5) . . . . ? C8 C9 C10 C11 -178.2(3) . . . . ? N2 C9 C10 C27 -180.0(3) . . . . ? C8 C9 C10 C27 2.2(4) . . . . ? C14 N3 C11 C10 179.1(3) . . . . ? Pt1 N3 C11 C10 -1.7(4) . . . . ? C14 N3 C11 C12 -0.1(3) . . . . ? Pt1 N3 C11 C12 179.12(19) . . . . ? C9 C10 C11 N3 1.7(5) . . . . ? C27 C10 C11 N3 -178.7(3) . . . . ? C9 C10 C11 C12 -179.2(3) . . . . ? C27 C10 C11 C12 0.4(4) . . . . ? N3 C11 C12 C13 0.3(3) . . . . ? C10 C11 C12 C13 -179.0(3) . . . . ? C11 C12 C13 C14 -0.3(3) . . . . ? C11 N3 C14 C15 -179.3(3) . . . . ? Pt1 N3 C14 C15 1.5(4) . . . . ? C11 N3 C14 C13 -0.1(3) . . . . ? Pt1 N3 C14 C13 -179.33(19) . . . . ? C12 C13 C14 N3 0.3(4) . . . . ? C12 C13 C14 C15 179.4(3) . . . . ? N3 C14 C15 C16 -0.2(5) . . . . ? C13 C14 C15 C16 -179.3(3) . . . . ? N3 C14 C15 C33 -179.2(3) . . . . ? C13 C14 C15 C33 1.8(4) . . . . ? C19 N4 C16 C15 -177.1(3) . . . . ? Pt1 N4 C16 C15 1.0(4) . . . . ? C19 N4 C16 C17 0.9(3) . . . . ? Pt1 N4 C16 C17 179.03(19) . . . . ? C14 C15 C16 N4 -1.1(5) . . . . ? C33 C15 C16 N4 177.8(3) . . . . ? C14 C15 C16 C17 -178.8(3) . . . . ? C33 C15 C16 C17 0.1(4) . . . . ? N4 C16 C17 C18 -0.5(4) . . . . ? C15 C16 C17 C18 177.6(3) . . . . ? C16 C17 C18 C19 -0.2(4) . . . . ? C16 N4 C19 C20 175.6(3) . . . . ? Pt1 N4 C19 C20 -2.5(4) . . . . ? C16 N4 C19 C18 -1.1(3) . . . . ? Pt1 N4 C19 C18 -179.18(19) . . . . ? C17 C18 C19 N4 0.8(3) . . . . ? C17 C18 C19 C20 -175.9(3) . . . . ? N1 C1 C20 C19 -0.3(4) . . . . ? C2 C1 C20 C19 175.8(3) . . . . ? N1 C1 C20 C39 179.7(2) . . . . ? C2 C1 C20 C39 -4.2(4) . . . . ? N4 C19 C20 C1 4.6(5) . . . . ? C18 C19 C20 C1 -179.2(3) . . . . ? N4 C19 C20 C39 -175.4(3) . . . . ? C18 C19 C20 C39 0.8(4) . . . . ? C4 C5 C21 C26 -95.6(3) . . . . ? C6 C5 C21 C26 84.5(3) . . . . ? C4 C5 C21 C22 91.5(3) . . . . ? C6 C5 C21 C22 -88.4(3) . . . . ? C26 C21 C22 C23 0.2(4) . . . . ? C5 C21 C22 C23 173.2(2) . . . . ? C21 C22 C23 C24 -2.0(4) . . . . ? C22 C23 C24 C25 2.3(4) . . . . ? C23 C24 C25 C26 -0.7(4) . . . . ? C22 C21 C26 C25 1.3(4) . . . . ? C5 C21 C26 C25 -171.7(3) . . . . ? C24 C25 C26 C21 -1.1(4) . . . . ? C11 C10 C27 C28 -109.3(3) . . . . ? C9 C10 C27 C28 70.3(4) . . . . ? C11 C10 C27 C32 72.2(4) . . . . ? C9 C10 C27 C32 -108.2(3) . . . . ? C32 C27 C28 C29 0.3(5) . . . . ? C10 C27 C28 C29 -178.2(3) . . . . ? C27 C28 C29 C30 -0.7(5) . . . . ? C28 C29 C30 C31 0.3(5) . . . . ? C29 C30 C31 C32 0.3(5) . . . . ? C30 C31 C32 C27 -0.6(5) . . . . ? C28 C27 C32 C31 0.3(4) . . . . ? C10 C27 C32 C31 178.9(3) . . . . ? C14 C15 C33 C38 -101.9(3) . . . . ? C16 C15 C33 C38 79.1(3) . . . . ? C14 C15 C33 C34 79.4(4) . . . . ? C16 C15 C33 C34 -99.6(3) . . . . ? C38 C33 C34 C35 -0.3(5) . . . . ? C15 C33 C34 C35 178.4(3) . . . . ? C33 C34 C35 C36 -0.7(5) . . . . ? C34 C35 C36 C37 1.1(5) . . . . ? C35 C36 C37 C38 -0.3(5) . . . . ? C34 C33 C38 C37 1.1(4) . . . . ? C15 C33 C38 C37 -177.6(3) . . . . ? C36 C37 C38 C33 -0.8(5) . . . . ? C1 C20 C39 C44 94.7(3) . . . . ? C19 C20 C39 C44 -85.3(3) . . . . ? C1 C20 C39 C40 -90.2(3) . . . . ? C19 C20 C39 C40 89.9(3) . . . . ? C44 C39 C40 C41 0.5(4) . . . . ? C20 C39 C40 C41 -174.7(3) . . . . ? C39 C40 C41 C42 -1.2(5) . . . . ? C40 C41 C42 C43 0.8(5) . . . . ? C41 C42 C43 C44 0.2(5) . . . . ? C40 C39 C44 C43 0.5(4) . . . . ? C20 C39 C44 C43 175.6(3) . . . . ? C42 C43 C44 C39 -0.8(5) . . . . ? C3 C2 C45 C46 -9(2) . . . . ? C1 C2 C45 C46 170(2) . . . . ? C2 C45 C46 Si1 58(11) . . . . ? C47 Si1 C46 C45 157(10) . . . . ? C49 Si1 C46 C45 -83(10) . . . . ? C48 Si1 C46 C45 37(10) . . . . ? C2 C3 C50 C51 2(3) . . . . ? C4 C3 C50 C51 -177(2) . . . . ? C3 C50 C51 Si2 44(22) . . . . ? C52 Si2 C51 C50 -82(20) . . . . ? C54 Si2 C51 C50 160(20) . . . . ? C53 Si2 C51 C50 39(20) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 28.31 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.113 _refine_diff_density_min -1.060 _refine_diff_density_rms 0.106 data_10006 _database_code_depnum_ccdc_archive 'CCDC 882455' #TrackingRef '882455.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H26 Br2 N4 Pt, 0.67 C H2 Cl2' _chemical_formula_sum 'C44.67 H27.33 Br2 Cl1.33 N4 Pt' _chemical_formula_weight 1022.22 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' Br Br -0.2901 2.4595 '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' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.8145(7) _cell_length_b 13.8947(7) _cell_length_c 16.8785(8) _cell_angle_alpha 67.9340(10) _cell_angle_beta 75.4790(10) _cell_angle_gamma 66.1330(10) _cell_volume 2727.0(2) _cell_formula_units_Z 3 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9997 _cell_measurement_theta_min 2.59 _cell_measurement_theta_max 25.76 _exptl_crystal_description hexagon _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.867 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1482 _exptl_absorpt_coefficient_mu 6.195 _exptl_absorpt_correction_type multi-scans _exptl_absorpt_correction_T_min 0.3705 _exptl_absorpt_correction_T_max 0.7470 _exptl_absorpt_process_details 'SADABS, R. Blessing; 1995' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_details '0.30 degree frames measured for 10 seconds each' _diffrn_measurement_method 'omega and phi scans' _diffrn_measurement_device 'APEX Kappa Duo' _diffrn_measurement_device_type Kappa _diffrn_detector 'CCD area detector' _diffrn_detector_type 'Bruker APEXII' _diffrn_detector_area_resol_mean 83.33 _diffrn_reflns_number 43759 _diffrn_reflns_av_R_equivalents 0.0450 _diffrn_reflns_av_sigmaI/netI 0.0507 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 26.40 _reflns_number_total 11103 _reflns_number_gt 8618 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX II v2009.5.0 (Bruker, 2009)' _computing_cell_refinement 'APEX II v2009.5.0 (Bruker, 2009)' _computing_data_reduction 'APEX II v2009.5.0 (Bruker, 2009)' _computing_structure_solution 'SIR-2004 (Burla et al., 2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Bruker, 2008)' _computing_publication_material 'SHELXTL (Bruker, 2008)' _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. Same distance restraints (SADI) were used for all C-BR distcances. Rigid bond restraints (DELU) were used for the following atoms of the porphyrine disordered over a crystallographic inversion center: Pt1, Br1 Br2 N1 N2 and C1 > c10. ; _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^)+(0.0373P)^2^+17.0987P] 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 11103 _refine_ls_number_parameters 727 _refine_ls_number_restraints 49 _refine_ls_R_factor_all 0.0644 _refine_ls_R_factor_gt 0.0438 _refine_ls_wR_factor_ref 0.1057 _refine_ls_wR_factor_gt 0.0975 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _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 0.439931(19) -0.29815(2) 0.522098(16) 0.02526(8) Uani 1 1 d . . . Br1A Br 0.33349(6) -0.71269(6) 0.69476(5) 0.04159(19) Uani 1 1 d D . . Br2A Br 0.57167(6) -0.77120(6) 0.75133(5) 0.04356(19) Uani 1 1 d D . . N1A N 0.4385(4) -0.4486(4) 0.6023(3) 0.0265(12) Uani 1 1 d . . . N2A N 0.5834(4) -0.3304(4) 0.5531(3) 0.0273(12) Uani 1 1 d . . . N3A N 0.4435(4) -0.1504(5) 0.4398(3) 0.0289(12) Uani 1 1 d . . . N4A N 0.2928(4) -0.2608(5) 0.4952(4) 0.0289(12) Uani 1 1 d . . . C1A C 0.3587(5) -0.4908(6) 0.6161(4) 0.0295(15) Uani 1 1 d . . . C2A C 0.3956(5) -0.6062(5) 0.6673(4) 0.0305(15) Uani 1 1 d D . . C3A C 0.4927(5) -0.6299(5) 0.6890(4) 0.0301(15) Uani 1 1 d D . . C4A C 0.5198(5) -0.5306(5) 0.6501(4) 0.0280(15) Uani 1 1 d . . . C5A C 0.6080(5) -0.5158(6) 0.6617(4) 0.0293(15) Uani 1 1 d . . . C6A C 0.6364(5) -0.4218(6) 0.6162(4) 0.0309(15) Uani 1 1 d . . . C7A C 0.7274(6) -0.4053(6) 0.6286(5) 0.0357(17) Uani 1 1 d . . . H7A H 0.7760 -0.4543 0.6696 0.043 Uiso 1 1 calc R . . C8A C 0.7313(6) -0.3093(6) 0.5723(5) 0.0383(17) Uani 1 1 d . . . H8A H 0.7835 -0.2777 0.5654 0.046 Uiso 1 1 calc R . . C9A C 0.6432(5) -0.2624(6) 0.5243(5) 0.0316(16) Uani 1 1 d . . . C10A C 0.6199(5) -0.1614(5) 0.4580(4) 0.0285(15) Uani 1 1 d . . . C11A C 0.5270(5) -0.1105(6) 0.4186(4) 0.0290(15) Uani 1 1 d . . . C12A C 0.5007(5) -0.0068(6) 0.3512(4) 0.0330(16) Uani 1 1 d . . . H12A H 0.5453 0.0363 0.3233 0.040 Uiso 1 1 calc R . . C13A C 0.4013(5) 0.0186(6) 0.3346(5) 0.0336(16) Uani 1 1 d . . . H13A H 0.3625 0.0835 0.2937 0.040 Uiso 1 1 calc R . . C14A C 0.3650(5) -0.0698(5) 0.3897(4) 0.0290(15) Uani 1 1 d . . . C15A C 0.2651(5) -0.0730(5) 0.3930(4) 0.0280(14) Uani 1 1 d . . . C16A C 0.2310(5) -0.1609(6) 0.4440(4) 0.0284(15) Uani 1 1 d . . . C17A C 0.1254(5) -0.1630(6) 0.4513(5) 0.0359(17) Uani 1 1 d . . . H17A H 0.0676 -0.1045 0.4228 0.043 Uiso 1 1 calc R . . C18A C 0.1231(5) -0.2611(6) 0.5050(5) 0.0337(16) Uani 1 1 d . . . H18A H 0.0638 -0.2854 0.5219 0.040 Uiso 1 1 calc R . . C19A C 0.2284(5) -0.3239(6) 0.5329(4) 0.0305(15) Uani 1 1 d . . . C20A C 0.2577(5) -0.4312(6) 0.5888(4) 0.0295(15) Uani 1 1 d . . . C21A C 0.6776(6) -0.6027(6) 0.7276(5) 0.0327(16) Uani 1 1 d . . . C22A C 0.6430(7) -0.6136(6) 0.8148(5) 0.0443(19) Uani 1 1 d . . . H22A H 0.5772 -0.5626 0.8310 0.053 Uiso 1 1 calc R . . C23A C 0.7031(9) -0.6973(7) 0.8774(6) 0.064(3) Uani 1 1 d . . . H23A H 0.6775 -0.7049 0.9364 0.077 Uiso 1 1 calc R . . C24A C 0.7986(9) -0.7690(8) 0.8556(7) 0.071(3) Uani 1 1 d . . . H24A H 0.8398 -0.8255 0.8995 0.085 Uiso 1 1 calc R . . C25A C 0.8367(7) -0.7608(7) 0.7702(7) 0.063(3) Uani 1 1 d . . . H25A H 0.9033 -0.8119 0.7554 0.075 Uiso 1 1 calc R . . C26A C 0.7750(6) -0.6747(7) 0.7045(6) 0.047(2) Uani 1 1 d . . . H26A H 0.8008 -0.6670 0.6456 0.057 Uiso 1 1 calc R . . C27A C 0.7031(5) -0.1069(6) 0.4242(5) 0.0341(16) Uani 1 1 d . . . C28A C 0.8015(6) -0.1623(8) 0.3882(6) 0.056(2) Uani 1 1 d . . . H28A H 0.8165 -0.2339 0.3851 0.067 Uiso 1 1 calc R . . C29A C 0.8783(7) -0.1126(9) 0.3566(8) 0.074(3) Uani 1 1 d . . . H29A H 0.9465 -0.1518 0.3330 0.089 Uiso 1 1 calc R . . C30A C 0.8581(7) -0.0079(7) 0.3585(6) 0.053(2) Uani 1 1 d . . . H30A H 0.9100 0.0270 0.3335 0.063 Uiso 1 1 calc R . . C31A C 0.7622(7) 0.0442(7) 0.3969(5) 0.0429(19) Uani 1 1 d . . . H31A H 0.7481 0.1149 0.4014 0.051 Uiso 1 1 calc R . . C32A C 0.6844(6) -0.0049(6) 0.4296(5) 0.0357(17) Uani 1 1 d . . . H32A H 0.6177 0.0329 0.4560 0.043 Uiso 1 1 calc R . . C33A C 0.1864(5) 0.0254(6) 0.3387(5) 0.0338(16) Uani 1 1 d . . . C34A C 0.1298(8) 0.1173(7) 0.3637(6) 0.063(3) Uani 1 1 d . . . H34A H 0.1429 0.1208 0.4150 0.076 Uiso 1 1 calc R . . C35A C 0.0525(8) 0.2067(8) 0.3151(7) 0.080(4) Uani 1 1 d . . . H35A H 0.0136 0.2706 0.3330 0.096 Uiso 1 1 calc R . . C36A C 0.0336(7) 0.2011(9) 0.2410(7) 0.066(3) Uani 1 1 d . . . H36A H -0.0192 0.2610 0.2078 0.080 Uiso 1 1 calc R . . C37A C 0.0900(8) 0.1105(9) 0.2157(7) 0.070(3) Uani 1 1 d . . . H37A H 0.0770 0.1075 0.1642 0.084 Uiso 1 1 calc R . . C38A C 0.1668(7) 0.0215(8) 0.2638(6) 0.053(2) Uani 1 1 d . . . H38A H 0.2058 -0.0419 0.2452 0.063 Uiso 1 1 calc R . . C39A C 0.1697(5) -0.4801(6) 0.6277(4) 0.0306(15) Uani 1 1 d . . . C40A C 0.1256(6) -0.5096(6) 0.5788(5) 0.0401(18) Uani 1 1 d . . . H40A H 0.1510 -0.4999 0.5196 0.048 Uiso 1 1 calc R . . C41A C 0.0447(6) -0.5531(6) 0.6162(5) 0.0444(19) Uani 1 1 d . . . H41A H 0.0152 -0.5739 0.5827 0.053 Uiso 1 1 calc R . . C42A C 0.0072(6) -0.5663(6) 0.7017(5) 0.044(2) Uani 1 1 d . . . H42A H -0.0479 -0.5966 0.7275 0.053 Uiso 1 1 calc R . . C43A C 0.0497(6) -0.5352(6) 0.7501(5) 0.0406(18) Uani 1 1 d . . . H43A H 0.0232 -0.5433 0.8090 0.049 Uiso 1 1 calc R . . C44A C 0.1308(5) -0.4924(6) 0.7129(5) 0.0338(16) Uani 1 1 d . . . H44A H 0.1599 -0.4713 0.7465 0.041 Uiso 1 1 calc R . . Pt2 Pt 0.0000 0.5000 0.0000 0.03228(11) Uani 1 2 d SU . . Br1B Br 0.05299(19) 0.05006(16) 0.00882(19) 0.0910(9) Uani 0.50 1 d PDU . 1 Br2B Br -0.18816(14) 0.14991(13) 0.10365(12) 0.0493(4) Uani 0.50 1 d PDU . 1 N1B N -0.0263(5) 0.3606(5) 0.0164(4) 0.0346(13) Uani 1 1 d U . . N2B N -0.1491(5) 0.5638(5) 0.0531(4) 0.0360(13) Uani 1 1 d U . . C1B C 0.0451(6) 0.2685(6) -0.0068(5) 0.0391(17) Uani 1 1 d U . . C2B C -0.0056(7) 0.1892(6) 0.0160(5) 0.0439(18) Uani 1 1 d DU . . H2B H 0.0248 0.1193 0.0061 0.053 Uiso 0.50 1 calc PR . 2 C3B C -0.1031(6) 0.2305(6) 0.0536(5) 0.0446(18) Uani 1 1 d DU . . H3B H -0.1540 0.1942 0.0765 0.053 Uiso 0.50 1 calc PR A 2 C4B C -0.1186(6) 0.3380(6) 0.0539(4) 0.0356(15) Uani 1 1 d U . . C5B C -0.2118(6) 0.4089(7) 0.0871(5) 0.0388(16) Uani 1 1 d U . . C7B C -0.3220(6) 0.5890(8) 0.1153(5) 0.0462(19) Uani 1 1 d U . . H7B H -0.3866 0.5750 0.1403 0.055 Uiso 1 1 calc R . . C6B C -0.2245(6) 0.5125(7) 0.0846(5) 0.0388(16) Uani 1 1 d U . . C8B C -0.3053(6) 0.6811(7) 0.1023(5) 0.0469(19) Uani 1 1 d U . . H8B H -0.3560 0.7453 0.1157 0.056 Uiso 1 1 calc R . . C9B C -0.1978(6) 0.6675(7) 0.0648(5) 0.0419(17) Uani 1 1 d U . . C10B C -0.1503(6) 0.7453(6) 0.0433(5) 0.0415(18) Uani 1 1 d U . . C21B C -0.3059(6) 0.3711(7) 0.1264(5) 0.0421(19) Uani 1 1 d . . . C22B C -0.3812(6) 0.3909(7) 0.0754(5) 0.0434(19) Uani 1 1 d . . . H22B H -0.3723 0.4283 0.0155 0.052 Uiso 1 1 calc R . . C23B C -0.4689(6) 0.3572(7) 0.1103(5) 0.048(2) Uani 1 1 d . . . H23B H -0.5180 0.3689 0.0741 0.058 Uiso 1 1 calc R . . C24B C -0.4844(6) 0.3058(7) 0.1992(6) 0.048(2) Uani 1 1 d . . . H24B H -0.5441 0.2824 0.2239 0.058 Uiso 1 1 calc R . . C25B C -0.4122(7) 0.2894(8) 0.2504(5) 0.054(2) Uani 1 1 d . . . H25B H -0.4229 0.2561 0.3109 0.065 Uiso 1 1 calc R . . C26B C -0.3237(7) 0.3216(8) 0.2139(5) 0.057(2) Uani 1 1 d . . . H26B H -0.2742 0.3091 0.2499 0.068 Uiso 1 1 calc R . . C27B C -0.2207(7) 0.8517(7) 0.0630(6) 0.055(2) Uani 1 1 d . . . C28B C -0.2927(8) 0.9313(8) 0.0081(8) 0.076(3) Uani 1 1 d . . . H28B H -0.2971 0.9222 -0.0438 0.091 Uiso 1 1 calc R . . C29B C -0.3598(10) 1.0269(10) 0.0306(11) 0.108(5) Uani 1 1 d . . . H29B H -0.4101 1.0826 -0.0071 0.130 Uiso 1 1 calc R . . C30B C -0.3555(14) 1.0425(12) 0.1040(12) 0.127(7) Uani 1 1 d . . . H30B H -0.4027 1.1077 0.1176 0.152 Uiso 1 1 calc R . . C31B C -0.2807(13) 0.9615(10) 0.1598(9) 0.107(5) Uani 1 1 d . . . H31B H -0.2763 0.9711 0.2115 0.128 Uiso 1 1 calc R . . C32B C -0.2136(10) 0.8675(8) 0.1378(6) 0.075(3) Uani 1 1 d . . . H32B H -0.1617 0.8127 0.1744 0.090 Uiso 1 1 calc R . . C1S C 0.7984(8) 0.6415(9) -0.1651(6) 0.072(3) Uani 1 1 d . . . H1SA H 0.8142 0.6711 -0.2283 0.086 Uiso 1 1 calc R . . H1SB H 0.8629 0.6230 -0.1390 0.086 Uiso 1 1 calc R . . Cl2 Cl 0.77119(19) 0.5237(2) -0.14135(15) 0.0630(6) Uani 1 1 d . . . Cl1 Cl 0.6914(3) 0.7461(2) -0.12741(18) 0.0801(8) 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 0.02206(13) 0.02712(14) 0.02235(14) -0.00715(10) -0.00456(10) -0.00365(10) Br1A 0.0438(4) 0.0330(4) 0.0473(5) -0.0150(3) -0.0058(4) -0.0100(3) Br2A 0.0425(4) 0.0293(4) 0.0484(5) -0.0082(3) -0.0117(4) -0.0020(3) N1A 0.022(3) 0.029(3) 0.026(3) -0.008(2) -0.008(2) -0.005(2) N2A 0.024(3) 0.026(3) 0.024(3) -0.006(2) -0.006(2) 0.000(2) N3A 0.025(3) 0.032(3) 0.025(3) -0.008(2) -0.005(2) -0.004(2) N4A 0.028(3) 0.029(3) 0.027(3) -0.006(2) -0.005(2) -0.008(2) C1A 0.032(4) 0.030(4) 0.025(4) -0.013(3) 0.001(3) -0.007(3) C2A 0.031(4) 0.031(4) 0.028(4) -0.012(3) -0.003(3) -0.007(3) C3A 0.030(4) 0.026(4) 0.028(4) -0.010(3) -0.002(3) -0.002(3) C4A 0.030(4) 0.029(4) 0.020(3) -0.006(3) -0.008(3) -0.003(3) C5A 0.025(3) 0.031(4) 0.024(3) -0.008(3) -0.007(3) 0.000(3) C6A 0.026(3) 0.035(4) 0.028(4) -0.008(3) -0.009(3) -0.005(3) C7A 0.034(4) 0.037(4) 0.032(4) -0.003(3) -0.015(3) -0.008(3) C8A 0.034(4) 0.041(4) 0.041(4) -0.009(4) -0.016(3) -0.011(3) C9A 0.024(3) 0.035(4) 0.036(4) -0.016(3) -0.008(3) -0.004(3) C10A 0.020(3) 0.028(4) 0.036(4) -0.008(3) -0.008(3) -0.006(3) C11A 0.026(3) 0.031(4) 0.025(3) -0.008(3) -0.001(3) -0.007(3) C12A 0.028(4) 0.035(4) 0.028(4) -0.004(3) -0.003(3) -0.008(3) C13A 0.030(4) 0.030(4) 0.028(4) -0.001(3) -0.005(3) -0.005(3) C14A 0.029(3) 0.025(4) 0.028(4) -0.007(3) -0.009(3) -0.002(3) C15A 0.025(3) 0.028(4) 0.026(3) -0.008(3) -0.005(3) -0.003(3) C16A 0.021(3) 0.031(4) 0.027(4) -0.008(3) -0.007(3) -0.002(3) C17A 0.025(3) 0.036(4) 0.038(4) -0.004(3) -0.013(3) -0.002(3) C18A 0.024(3) 0.042(4) 0.033(4) -0.008(3) -0.007(3) -0.010(3) C19A 0.027(3) 0.032(4) 0.029(4) -0.007(3) -0.005(3) -0.008(3) C20A 0.030(4) 0.031(4) 0.027(4) -0.010(3) -0.002(3) -0.009(3) C21A 0.032(4) 0.025(4) 0.037(4) -0.009(3) -0.010(3) -0.003(3) C22A 0.057(5) 0.034(4) 0.036(4) -0.011(3) -0.019(4) -0.001(4) C23A 0.097(8) 0.044(5) 0.041(5) 0.000(4) -0.033(5) -0.012(5) C24A 0.077(7) 0.045(6) 0.076(8) 0.000(5) -0.043(6) -0.004(5) C25A 0.033(4) 0.036(5) 0.091(8) -0.003(5) -0.021(5) 0.010(4) C26A 0.029(4) 0.046(5) 0.049(5) -0.008(4) -0.001(4) -0.004(4) C27A 0.029(4) 0.040(4) 0.029(4) -0.007(3) -0.005(3) -0.010(3) C28A 0.033(4) 0.051(5) 0.089(7) -0.036(5) 0.004(5) -0.012(4) C29A 0.036(5) 0.080(8) 0.110(9) -0.049(7) 0.017(5) -0.022(5) C30A 0.037(4) 0.049(5) 0.067(6) -0.005(4) -0.005(4) -0.022(4) C31A 0.053(5) 0.038(4) 0.040(4) -0.009(4) -0.015(4) -0.016(4) C32A 0.031(4) 0.042(4) 0.034(4) -0.016(3) -0.002(3) -0.009(3) C33A 0.023(3) 0.037(4) 0.032(4) -0.002(3) -0.003(3) -0.008(3) C34A 0.069(6) 0.047(5) 0.034(5) -0.006(4) -0.013(4) 0.017(5) C35A 0.059(6) 0.050(6) 0.060(7) 0.008(5) 0.005(5) 0.021(5) C36A 0.027(4) 0.066(7) 0.059(6) 0.025(5) -0.011(4) -0.006(4) C37A 0.062(6) 0.075(7) 0.061(6) 0.017(6) -0.041(5) -0.027(6) C38A 0.057(5) 0.054(5) 0.047(5) -0.005(4) -0.025(4) -0.018(4) C39A 0.030(4) 0.029(4) 0.029(4) -0.007(3) -0.007(3) -0.007(3) C40A 0.041(4) 0.048(5) 0.034(4) -0.015(4) -0.006(3) -0.016(4) C41A 0.045(5) 0.040(5) 0.051(5) -0.008(4) -0.017(4) -0.015(4) C42A 0.036(4) 0.039(4) 0.052(5) 0.000(4) -0.010(4) -0.016(4) C43A 0.031(4) 0.036(4) 0.041(4) -0.004(3) -0.005(3) -0.005(3) C44A 0.030(4) 0.029(4) 0.033(4) -0.005(3) -0.006(3) -0.004(3) Pt2 0.0309(2) 0.0352(2) 0.0226(2) -0.00980(16) -0.00401(16) -0.00224(17) Br1B 0.0790(15) 0.0345(10) 0.136(2) -0.0293(12) 0.0289(15) -0.0185(10) Br2B 0.0495(9) 0.0340(8) 0.0574(10) -0.0063(7) 0.0007(8) -0.0189(7) N1B 0.037(3) 0.038(3) 0.024(3) -0.010(3) -0.005(3) -0.007(3) N2B 0.035(3) 0.043(3) 0.024(3) -0.013(3) -0.004(3) -0.006(3) C1B 0.048(4) 0.032(4) 0.025(4) -0.006(3) -0.003(3) -0.005(3) C2B 0.051(4) 0.033(4) 0.035(4) -0.009(3) 0.000(4) -0.008(3) C3B 0.047(4) 0.037(4) 0.036(4) -0.002(3) -0.003(3) -0.012(3) C4B 0.037(4) 0.033(4) 0.026(4) -0.003(3) -0.009(3) -0.005(3) C5B 0.039(4) 0.048(4) 0.023(4) -0.008(3) -0.007(3) -0.010(3) C7B 0.030(4) 0.071(5) 0.038(4) -0.030(4) 0.001(3) -0.008(4) C6B 0.038(4) 0.049(4) 0.027(4) -0.019(3) -0.007(3) -0.005(3) C8B 0.034(4) 0.056(5) 0.041(5) -0.027(4) 0.001(3) 0.002(3) C9B 0.041(4) 0.043(4) 0.031(4) -0.013(3) -0.006(3) -0.001(3) C10B 0.046(4) 0.035(4) 0.027(4) -0.010(3) 0.000(3) -0.002(3) C21B 0.036(4) 0.054(5) 0.030(4) -0.014(4) -0.001(3) -0.009(4) C22B 0.042(4) 0.051(5) 0.028(4) -0.008(4) -0.006(3) -0.009(4) C23B 0.039(4) 0.054(5) 0.045(5) -0.015(4) -0.013(4) -0.004(4) C24B 0.035(4) 0.055(5) 0.047(5) -0.020(4) 0.006(4) -0.011(4) C25B 0.051(5) 0.068(6) 0.030(4) -0.009(4) 0.002(4) -0.017(5) C26B 0.046(5) 0.092(7) 0.034(5) -0.020(5) -0.009(4) -0.023(5) C27B 0.057(6) 0.042(5) 0.051(5) -0.018(4) 0.007(5) -0.006(4) C28B 0.068(7) 0.053(6) 0.095(9) -0.035(6) 0.003(6) -0.007(5) C29B 0.076(8) 0.062(8) 0.149(14) -0.030(9) -0.015(9) 0.011(6) C30B 0.149(15) 0.066(9) 0.133(14) -0.059(10) 0.042(12) -0.013(9) C31B 0.162(14) 0.060(8) 0.074(8) -0.039(7) 0.031(9) -0.023(9) C32B 0.103(9) 0.055(6) 0.048(6) -0.017(5) 0.014(6) -0.023(6) C1S 0.061(6) 0.093(8) 0.050(6) -0.007(5) -0.011(5) -0.027(6) Cl2 0.0540(13) 0.0849(18) 0.0456(13) -0.0106(12) -0.0042(11) -0.0295(13) Cl1 0.101(2) 0.0798(19) 0.0671(17) -0.0073(14) -0.0295(16) -0.0412(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 N2A 2.007(5) . ? Pt1 N4A 2.010(5) . ? Pt1 N3A 2.012(6) . ? Pt1 N1A 2.024(5) . ? Br1A C2A 1.858(6) . ? Br2A C3A 1.855(6) . ? N1A C1A 1.380(8) . ? N1A C4A 1.392(8) . ? N2A C9A 1.378(9) . ? N2A C6A 1.380(8) . ? N3A C14A 1.383(8) . ? N3A C11A 1.388(8) . ? N4A C19A 1.377(8) . ? N4A C16A 1.382(8) . ? C1A C20A 1.395(10) . ? C1A C2A 1.448(9) . ? C2A C3A 1.357(9) . ? C3A C4A 1.445(9) . ? C4A C5A 1.384(9) . ? C5A C6A 1.400(10) . ? C5A C21A 1.486(9) . ? C6A C7A 1.441(10) . ? C7A C8A 1.328(10) . ? C7A H7A 0.9500 . ? C8A C9A 1.420(10) . ? C8A H8A 0.9500 . ? C9A C10A 1.401(10) . ? C10A C11A 1.389(9) . ? C10A C27A 1.507(9) . ? C11A C12A 1.433(9) . ? C12A C13A 1.347(10) . ? C12A H12A 0.9500 . ? C13A C14A 1.425(9) . ? C13A H13A 0.9500 . ? C14A C15A 1.386(9) . ? C15A C16A 1.387(9) . ? C15A C33A 1.499(9) . ? C16A C17A 1.445(9) . ? C17A C18A 1.331(10) . ? C17A H17A 0.9500 . ? C18A C19A 1.451(9) . ? C18A H18A 0.9500 . ? C19A C20A 1.386(9) . ? C20A C39A 1.519(9) . ? C21A C26A 1.379(10) . ? C21A C22A 1.399(10) . ? C22A C23A 1.377(11) . ? C22A H22A 0.9500 . ? C23A C24A 1.354(14) . ? C23A H23A 0.9500 . ? C24A C25A 1.383(14) . ? C24A H24A 0.9500 . ? C25A C26A 1.428(12) . ? C25A H25A 0.9500 . ? C26A H26A 0.9500 . ? C27A C32A 1.369(10) . ? C27A C28A 1.378(10) . ? C28A C29A 1.385(12) . ? C28A H28A 0.9500 . ? C29A C30A 1.378(13) . ? C29A H29A 0.9500 . ? C30A C31A 1.358(12) . ? C30A H30A 0.9500 . ? C31A C32A 1.392(10) . ? C31A H31A 0.9500 . ? C32A H32A 0.9500 . ? C33A C34A 1.361(11) . ? C33A C38A 1.382(11) . ? C34A C35A 1.399(12) . ? C34A H34A 0.9500 . ? C35A C36A 1.374(15) . ? C35A H35A 0.9500 . ? C36A C37A 1.349(15) . ? C36A H36A 0.9500 . ? C37A C38A 1.389(12) . ? C37A H37A 0.9500 . ? C38A H38A 0.9500 . ? C39A C44A 1.374(10) . ? C39A C40A 1.388(10) . ? C40A C41A 1.385(10) . ? C40A H40A 0.9500 . ? C41A C42A 1.374(11) . ? C41A H41A 0.9500 . ? C42A C43A 1.383(11) . ? C42A H42A 0.9500 . ? C43A C44A 1.381(10) . ? C43A H43A 0.9500 . ? C44A H44A 0.9500 . ? Pt2 N2B 2.007(6) 2_565 ? Pt2 N2B 2.007(6) . ? Pt2 N1B 2.020(6) . ? Pt2 N1B 2.020(6) 2_565 ? Br1B C2B 1.807(7) . ? Br1B Br1B 2.519(5) 2 ? Br2B C3B 1.790(7) . ? N1B C4B 1.377(9) . ? N1B C1B 1.387(9) . ? N2B C6B 1.383(10) . ? N2B C9B 1.389(10) . ? C1B C10B 1.393(11) 2_565 ? C1B C2B 1.424(11) . ? C2B C3B 1.329(11) . ? C2B H2B 0.9500 . ? C3B C4B 1.421(10) . ? C3B H3B 0.9500 . ? C4B C5B 1.404(10) . ? C5B C6B 1.362(11) . ? C5B C21B 1.505(11) . ? C7B C8B 1.320(12) . ? C7B C6B 1.455(10) . ? C7B H7B 0.9500 . ? C8B C9B 1.425(11) . ? C8B H8B 0.9500 . ? C9B C10B 1.376(11) . ? C10B C1B 1.393(11) 2_565 ? C10B C27B 1.513(11) . ? C21B C26B 1.380(11) . ? C21B C22B 1.392(11) . ? C22B C23B 1.389(11) . ? C22B H22B 0.9500 . ? C23B C24B 1.402(11) . ? C23B H23B 0.9500 . ? C24B C25B 1.378(12) . ? C24B H24B 0.9500 . ? C25B C26B 1.390(12) . ? C25B H25B 0.9500 . ? C26B H26B 0.9500 . ? C27B C28B 1.369(14) . ? C27B C32B 1.392(14) . ? C28B C29B 1.404(16) . ? C28B H28B 0.9500 . ? C29B C30B 1.35(2) . ? C29B H29B 0.9500 . ? C30B C31B 1.40(2) . ? C30B H30B 0.9500 . ? C31B C32B 1.384(14) . ? C31B H31B 0.9500 . ? C32B H32B 0.9500 . ? C1S Cl2 1.706(11) . ? C1S Cl1 1.786(11) . ? C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? 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 N2A Pt1 N4A 177.0(2) . . ? N2A Pt1 N3A 89.4(2) . . ? N4A Pt1 N3A 90.0(2) . . ? N2A Pt1 N1A 90.5(2) . . ? N4A Pt1 N1A 90.2(2) . . ? N3A Pt1 N1A 178.4(2) . . ? C1A N1A C4A 107.4(5) . . ? C1A N1A Pt1 126.1(4) . . ? C4A N1A Pt1 126.4(4) . . ? C9A N2A C6A 105.7(5) . . ? C9A N2A Pt1 128.0(4) . . ? C6A N2A Pt1 125.9(4) . . ? C14A N3A C11A 105.7(5) . . ? C14A N3A Pt1 127.0(4) . . ? C11A N3A Pt1 127.2(4) . . ? C19A N4A C16A 106.2(5) . . ? C19A N4A Pt1 126.6(4) . . ? C16A N4A Pt1 126.7(4) . . ? N1A C1A C20A 125.8(6) . . ? N1A C1A C2A 108.5(6) . . ? C20A C1A C2A 125.6(6) . . ? C3A C2A C1A 107.8(6) . . ? C3A C2A Br1A 122.9(5) . . ? C1A C2A Br1A 129.2(5) . . ? C2A C3A C4A 107.5(6) . . ? C2A C3A Br2A 122.1(5) . . ? C4A C3A Br2A 130.3(5) . . ? C5A C4A N1A 124.9(6) . . ? C5A C4A C3A 126.5(6) . . ? N1A C4A C3A 108.5(6) . . ? C4A C5A C6A 124.4(6) . . ? C4A C5A C21A 119.4(6) . . ? C6A C5A C21A 116.2(6) . . ? N2A C6A C5A 126.5(6) . . ? N2A C6A C7A 108.8(6) . . ? C5A C6A C7A 124.7(6) . . ? C8A C7A C6A 107.8(6) . . ? C8A C7A H7A 126.1 . . ? C6A C7A H7A 126.1 . . ? C7A C8A C9A 107.6(7) . . ? C7A C8A H8A 126.2 . . ? C9A C8A H8A 126.2 . . ? N2A C9A C10A 124.9(6) . . ? N2A C9A C8A 110.0(6) . . ? C10A C9A C8A 125.1(7) . . ? C11A C10A C9A 124.3(6) . . ? C11A C10A C27A 117.7(6) . . ? C9A C10A C27A 117.9(6) . . ? N3A C11A C10A 125.4(6) . . ? N3A C11A C12A 109.1(6) . . ? C10A C11A C12A 125.4(6) . . ? C13A C12A C11A 107.8(6) . . ? C13A C12A H12A 126.1 . . ? C11A C12A H12A 126.1 . . ? C12A C13A C14A 107.3(6) . . ? C12A C13A H13A 126.3 . . ? C14A C13A H13A 126.3 . . ? N3A C14A C15A 125.3(6) . . ? N3A C14A C13A 110.0(6) . . ? C15A C14A C13A 124.7(6) . . ? C14A C15A C16A 124.8(6) . . ? C14A C15A C33A 118.4(6) . . ? C16A C15A C33A 116.7(6) . . ? N4A C16A C15A 125.6(6) . . ? N4A C16A C17A 109.1(6) . . ? C15A C16A C17A 125.3(6) . . ? C18A C17A C16A 108.0(6) . . ? C18A C17A H17A 126.0 . . ? C16A C17A H17A 126.0 . . ? C17A C18A C19A 107.2(6) . . ? C17A C18A H18A 126.4 . . ? C19A C18A H18A 126.4 . . ? N4A C19A C20A 126.2(6) . . ? N4A C19A C18A 109.5(6) . . ? C20A C19A C18A 124.3(6) . . ? C19A C20A C1A 124.1(6) . . ? C19A C20A C39A 116.3(6) . . ? C1A C20A C39A 119.4(6) . . ? C26A C21A C22A 119.2(7) . . ? C26A C21A C5A 121.3(7) . . ? C22A C21A C5A 119.6(6) . . ? C23A C22A C21A 120.8(8) . . ? C23A C22A H22A 119.6 . . ? C21A C22A H22A 119.6 . . ? C24A C23A C22A 120.6(9) . . ? C24A C23A H23A 119.7 . . ? C22A C23A H23A 119.7 . . ? C23A C24A C25A 120.8(9) . . ? C23A C24A H24A 119.6 . . ? C25A C24A H24A 119.6 . . ? C24A C25A C26A 119.3(8) . . ? C24A C25A H25A 120.3 . . ? C26A C25A H25A 120.3 . . ? C21A C26A C25A 119.4(8) . . ? C21A C26A H26A 120.3 . . ? C25A C26A H26A 120.3 . . ? C32A C27A C28A 119.0(7) . . ? C32A C27A C10A 122.0(6) . . ? C28A C27A C10A 119.0(7) . . ? C27A C28A C29A 119.4(8) . . ? C27A C28A H28A 120.3 . . ? C29A C28A H28A 120.3 . . ? C30A C29A C28A 121.6(8) . . ? C30A C29A H29A 119.2 . . ? C28A C29A H29A 119.2 . . ? C31A C30A C29A 118.4(8) . . ? C31A C30A H30A 120.8 . . ? C29A C30A H30A 120.8 . . ? C30A C31A C32A 120.6(8) . . ? C30A C31A H31A 119.7 . . ? C32A C31A H31A 119.7 . . ? C27A C32A C31A 120.8(7) . . ? C27A C32A H32A 119.6 . . ? C31A C32A H32A 119.6 . . ? C34A C33A C38A 118.9(8) . . ? C34A C33A C15A 121.2(7) . . ? C38A C33A C15A 119.8(7) . . ? C33A C34A C35A 121.1(9) . . ? C33A C34A H34A 119.5 . . ? C35A C34A H34A 119.5 . . ? C36A C35A C34A 119.2(10) . . ? C36A C35A H35A 120.4 . . ? C34A C35A H35A 120.4 . . ? C37A C36A C35A 119.9(9) . . ? C37A C36A H36A 120.0 . . ? C35A C36A H36A 120.0 . . ? C36A C37A C38A 121.1(10) . . ? C36A C37A H37A 119.5 . . ? C38A C37A H37A 119.5 . . ? C33A C38A C37A 119.8(9) . . ? C33A C38A H38A 120.1 . . ? C37A C38A H38A 120.1 . . ? C44A C39A C40A 119.3(7) . . ? C44A C39A C20A 119.0(6) . . ? C40A C39A C20A 121.7(6) . . ? C41A C40A C39A 120.2(7) . . ? C41A C40A H40A 119.9 . . ? C39A C40A H40A 119.9 . . ? C42A C41A C40A 120.0(8) . . ? C42A C41A H41A 120.0 . . ? C40A C41A H41A 120.0 . . ? C41A C42A C43A 119.9(7) . . ? C41A C42A H42A 120.1 . . ? C43A C42A H42A 120.1 . . ? C44A C43A C42A 120.0(7) . . ? C44A C43A H43A 120.0 . . ? C42A C43A H43A 120.0 . . ? C39A C44A C43A 120.5(7) . . ? C39A C44A H44A 119.7 . . ? C43A C44A H44A 119.7 . . ? N2B Pt2 N2B 180.0 2_565 . ? N2B Pt2 N1B 89.7(2) 2_565 . ? N2B Pt2 N1B 90.3(2) . . ? N2B Pt2 N1B 90.3(2) 2_565 2_565 ? N2B Pt2 N1B 89.7(2) . 2_565 ? N1B Pt2 N1B 180.00(7) . 2_565 ? C2B Br1B Br1B 123.2(3) . 2 ? C4B N1B C1B 106.6(6) . . ? C4B N1B Pt2 126.5(5) . . ? C1B N1B Pt2 126.9(5) . . ? C6B N2B C9B 106.3(6) . . ? C6B N2B Pt2 126.2(5) . . ? C9B N2B Pt2 127.5(5) . . ? N1B C1B C10B 125.5(7) . 2_565 ? N1B C1B C2B 108.7(7) . . ? C10B C1B C2B 125.8(7) 2_565 . ? C3B C2B C1B 107.6(7) . . ? C3B C2B Br1B 124.3(6) . . ? C1B C2B Br1B 127.8(6) . . ? C3B C2B H2B 126.2 . . ? C1B C2B H2B 126.2 . . ? Br1B C2B H2B 5.8 . . ? C2B C3B C4B 108.7(7) . . ? C2B C3B Br2B 121.9(6) . . ? C4B C3B Br2B 129.1(6) . . ? C2B C3B H3B 125.6 . . ? C4B C3B H3B 125.6 . . ? Br2B C3B H3B 6.3 . . ? N1B C4B C5B 125.6(7) . . ? N1B C4B C3B 108.4(6) . . ? C5B C4B C3B 126.0(7) . . ? C6B C5B C4B 124.3(7) . . ? C6B C5B C21B 116.8(7) . . ? C4B C5B C21B 118.9(7) . . ? C8B C7B C6B 108.3(7) . . ? C8B C7B H7B 125.8 . . ? C6B C7B H7B 125.8 . . ? C5B C6B N2B 127.0(7) . . ? C5B C6B C7B 125.1(8) . . ? N2B C6B C7B 107.9(7) . . ? C7B C8B C9B 108.0(7) . . ? C7B C8B H8B 126.0 . . ? C9B C8B H8B 126.0 . . ? C10B C9B N2B 125.5(7) . . ? C10B C9B C8B 125.1(7) . . ? N2B C9B C8B 109.4(7) . . ? C9B C10B C1B 124.9(7) . 2_565 ? C9B C10B C27B 115.1(7) . . ? C1B C10B C27B 120.0(8) 2_565 . ? C26B C21B C22B 117.9(8) . . ? C26B C21B C5B 121.6(7) . . ? C22B C21B C5B 120.4(7) . . ? C23B C22B C21B 121.4(7) . . ? C23B C22B H22B 119.3 . . ? C21B C22B H22B 119.3 . . ? C22B C23B C24B 119.5(8) . . ? C22B C23B H23B 120.3 . . ? C24B C23B H23B 120.3 . . ? C25B C24B C23B 119.4(8) . . ? C25B C24B H24B 120.3 . . ? C23B C24B H24B 120.3 . . ? C24B C25B C26B 120.1(8) . . ? C24B C25B H25B 119.9 . . ? C26B C25B H25B 119.9 . . ? C21B C26B C25B 121.6(8) . . ? C21B C26B H26B 119.2 . . ? C25B C26B H26B 119.2 . . ? C28B C27B C32B 120.2(9) . . ? C28B C27B C10B 119.8(9) . . ? C32B C27B C10B 119.9(9) . . ? C27B C28B C29B 118.1(12) . . ? C27B C28B H28B 121.0 . . ? C29B C28B H28B 121.0 . . ? C30B C29B C28B 122.4(14) . . ? C30B C29B H29B 118.8 . . ? C28B C29B H29B 118.8 . . ? C29B C30B C31B 119.5(12) . . ? C29B C30B H30B 120.2 . . ? C31B C30B H30B 120.2 . . ? C32B C31B C30B 118.5(13) . . ? C32B C31B H31B 120.8 . . ? C30B C31B H31B 120.8 . . ? C31B C32B C27B 121.2(12) . . ? C31B C32B H32B 119.4 . . ? C27B C32B H32B 119.4 . . ? Cl2 C1S Cl1 113.0(6) . . ? Cl2 C1S H1SA 109.0 . . ? Cl1 C1S H1SA 109.0 . . ? Cl2 C1S H1SB 109.0 . . ? Cl1 C1S H1SB 109.0 . . ? H1SA C1S H1SB 107.8 . . ? 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 N2A Pt1 N1A C1A -179.2(5) . . . . ? N4A Pt1 N1A C1A 3.8(5) . . . . ? N3A Pt1 N1A C1A -92(8) . . . . ? N2A Pt1 N1A C4A -2.8(5) . . . . ? N4A Pt1 N1A C4A -179.8(5) . . . . ? N3A Pt1 N1A C4A 84(8) . . . . ? N4A Pt1 N2A C9A -76(4) . . . . ? N3A Pt1 N2A C9A 2.9(6) . . . . ? N1A Pt1 N2A C9A -178.6(6) . . . . ? N4A Pt1 N2A C6A 96(4) . . . . ? N3A Pt1 N2A C6A 174.7(6) . . . . ? N1A Pt1 N2A C6A -6.9(6) . . . . ? N2A Pt1 N3A C14A -178.4(6) . . . . ? N4A Pt1 N3A C14A -1.4(6) . . . . ? N1A Pt1 N3A C14A 94(8) . . . . ? N2A Pt1 N3A C11A 4.8(6) . . . . ? N4A Pt1 N3A C11A -178.2(6) . . . . ? N1A Pt1 N3A C11A -82(8) . . . . ? N2A Pt1 N4A C19A -97(4) . . . . ? N3A Pt1 N4A C19A -176.1(6) . . . . ? N1A Pt1 N4A C19A 5.5(6) . . . . ? N2A Pt1 N4A C16A 73(4) . . . . ? N3A Pt1 N4A C16A -5.5(6) . . . . ? N1A Pt1 N4A C16A 176.1(6) . . . . ? C4A N1A C1A C20A 171.6(6) . . . . ? Pt1 N1A C1A C20A -11.4(9) . . . . ? C4A N1A C1A C2A -5.7(7) . . . . ? Pt1 N1A C1A C2A 171.3(4) . . . . ? N1A C1A C2A C3A 4.5(8) . . . . ? C20A C1A C2A C3A -172.9(7) . . . . ? N1A C1A C2A Br1A -170.9(5) . . . . ? C20A C1A C2A Br1A 11.8(10) . . . . ? C1A C2A C3A C4A -1.4(8) . . . . ? Br1A C2A C3A C4A 174.3(5) . . . . ? C1A C2A C3A Br2A -177.5(5) . . . . ? Br1A C2A C3A Br2A -1.8(9) . . . . ? C1A N1A C4A C5A -171.7(6) . . . . ? Pt1 N1A C4A C5A 11.3(9) . . . . ? C1A N1A C4A C3A 4.9(7) . . . . ? Pt1 N1A C4A C3A -172.1(4) . . . . ? C2A C3A C4A C5A 174.4(7) . . . . ? Br2A C3A C4A C5A -9.9(11) . . . . ? C2A C3A C4A N1A -2.2(8) . . . . ? Br2A C3A C4A N1A 173.5(5) . . . . ? N1A C4A C5A C6A -10.5(11) . . . . ? C3A C4A C5A C6A 173.5(7) . . . . ? N1A C4A C5A C21A 168.1(6) . . . . ? C3A C4A C5A C21A -8.0(10) . . . . ? C9A N2A C6A C5A -177.1(7) . . . . ? Pt1 N2A C6A C5A 9.6(10) . . . . ? C9A N2A C6A C7A 3.0(7) . . . . ? Pt1 N2A C6A C7A -170.2(5) . . . . ? C4A C5A C6A N2A -0.6(11) . . . . ? C21A C5A C6A N2A -179.2(6) . . . . ? C4A C5A C6A C7A 179.2(7) . . . . ? C21A C5A C6A C7A 0.6(10) . . . . ? N2A C6A C7A C8A -2.5(8) . . . . ? C5A C6A C7A C8A 177.7(7) . . . . ? C6A C7A C8A C9A 0.8(9) . . . . ? C6A N2A C9A C10A 177.9(7) . . . . ? Pt1 N2A C9A C10A -9.0(10) . . . . ? C6A N2A C9A C8A -2.6(8) . . . . ? Pt1 N2A C9A C8A 170.5(5) . . . . ? C7A C8A C9A N2A 1.1(9) . . . . ? C7A C8A C9A C10A -179.4(7) . . . . ? N2A C9A C10A C11A 7.3(11) . . . . ? C8A C9A C10A C11A -172.1(7) . . . . ? N2A C9A C10A C27A -169.7(6) . . . . ? C8A C9A C10A C27A 10.9(11) . . . . ? C14A N3A C11A C10A 175.2(7) . . . . ? Pt1 N3A C11A C10A -7.5(10) . . . . ? C14A N3A C11A C12A -3.1(7) . . . . ? Pt1 N3A C11A C12A 174.2(5) . . . . ? C9A C10A C11A N3A 1.3(11) . . . . ? C27A C10A C11A N3A 178.3(6) . . . . ? C9A C10A C11A C12A 179.3(7) . . . . ? C27A C10A C11A C12A -3.6(11) . . . . ? N3A C11A C12A C13A 2.8(8) . . . . ? C10A C11A C12A C13A -175.5(7) . . . . ? C11A C12A C13A C14A -1.3(8) . . . . ? C11A N3A C14A C15A -176.8(7) . . . . ? Pt1 N3A C14A C15A 5.9(10) . . . . ? C11A N3A C14A C13A 2.3(7) . . . . ? Pt1 N3A C14A C13A -175.0(5) . . . . ? C12A C13A C14A N3A -0.6(8) . . . . ? C12A C13A C14A C15A 178.5(7) . . . . ? N3A C14A C15A C16A -3.7(11) . . . . ? C13A C14A C15A C16A 177.3(7) . . . . ? N3A C14A C15A C33A 175.5(6) . . . . ? C13A C14A C15A C33A -3.4(10) . . . . ? C19A N4A C16A C15A -178.9(7) . . . . ? Pt1 N4A C16A C15A 9.0(10) . . . . ? C19A N4A C16A C17A 0.4(8) . . . . ? Pt1 N4A C16A C17A -171.7(5) . . . . ? C14A C15A C16A N4A -4.1(11) . . . . ? C33A C15A C16A N4A 176.6(6) . . . . ? C14A C15A C16A C17A 176.7(7) . . . . ? C33A C15A C16A C17A -2.6(10) . . . . ? N4A C16A C17A C18A -0.2(8) . . . . ? C15A C16A C17A C18A 179.1(7) . . . . ? C16A C17A C18A C19A -0.1(8) . . . . ? C16A N4A C19A C20A 179.2(7) . . . . ? Pt1 N4A C19A C20A -8.6(10) . . . . ? C16A N4A C19A C18A -0.5(8) . . . . ? Pt1 N4A C19A C18A 171.7(5) . . . . ? C17A C18A C19A N4A 0.4(8) . . . . ? C17A C18A C19A C20A -179.3(7) . . . . ? N4A C19A C20A C1A 1.0(12) . . . . ? C18A C19A C20A C1A -179.3(7) . . . . ? N4A C19A C20A C39A 175.1(6) . . . . ? C18A C19A C20A C39A -5.2(10) . . . . ? N1A C1A C20A C19A 9.7(11) . . . . ? C2A C1A C20A C19A -173.5(7) . . . . ? N1A C1A C20A C39A -164.3(6) . . . . ? C2A C1A C20A C39A 12.6(10) . . . . ? C4A C5A C21A C26A 103.7(8) . . . . ? C6A C5A C21A C26A -77.6(9) . . . . ? C4A C5A C21A C22A -75.0(9) . . . . ? C6A C5A C21A C22A 103.7(8) . . . . ? C26A C21A C22A C23A -2.3(12) . . . . ? C5A C21A C22A C23A 176.3(8) . . . . ? C21A C22A C23A C24A 1.9(14) . . . . ? C22A C23A C24A C25A -1.1(16) . . . . ? C23A C24A C25A C26A 0.9(16) . . . . ? C22A C21A C26A C25A 2.1(12) . . . . ? C5A C21A C26A C25A -176.6(7) . . . . ? C24A C25A C26A C21A -1.4(14) . . . . ? C11A C10A C27A C32A 64.5(10) . . . . ? C9A C10A C27A C32A -118.2(8) . . . . ? C11A C10A C27A C28A -116.6(8) . . . . ? C9A C10A C27A C28A 60.6(10) . . . . ? C32A C27A C28A C29A -1.5(14) . . . . ? C10A C27A C28A C29A 179.6(9) . . . . ? C27A C28A C29A C30A -1.4(17) . . . . ? C28A C29A C30A C31A 3.7(16) . . . . ? C29A C30A C31A C32A -3.2(14) . . . . ? C28A C27A C32A C31A 2.0(12) . . . . ? C10A C27A C32A C31A -179.1(7) . . . . ? C30A C31A C32A C27A 0.3(12) . . . . ? C14A C15A C33A C34A -79.6(10) . . . . ? C16A C15A C33A C34A 99.7(9) . . . . ? C14A C15A C33A C38A 103.5(8) . . . . ? C16A C15A C33A C38A -77.2(9) . . . . ? C38A C33A C34A C35A 0.2(14) . . . . ? C15A C33A C34A C35A -176.7(8) . . . . ? C33A C34A C35A C36A 0.2(16) . . . . ? C34A C35A C36A C37A -0.6(15) . . . . ? C35A C36A C37A C38A 0.6(15) . . . . ? C34A C33A C38A C37A -0.3(13) . . . . ? C15A C33A C38A C37A 176.7(7) . . . . ? C36A C37A C38A C33A -0.2(14) . . . . ? C19A C20A C39A C44A -106.9(8) . . . . ? C1A C20A C39A C44A 67.5(9) . . . . ? C19A C20A C39A C40A 71.2(9) . . . . ? C1A C20A C39A C40A -114.4(8) . . . . ? C44A C39A C40A C41A -1.3(11) . . . . ? C20A C39A C40A C41A -179.4(7) . . . . ? C39A C40A C41A C42A 0.6(12) . . . . ? C40A C41A C42A C43A 0.5(12) . . . . ? C41A C42A C43A C44A -0.8(11) . . . . ? C40A C39A C44A C43A 1.0(10) . . . . ? C20A C39A C44A C43A 179.1(6) . . . . ? C42A C43A C44A C39A 0.1(11) . . . . ? N2B Pt2 N1B C4B 178.6(6) 2_565 . . . ? N2B Pt2 N1B C4B -1.4(6) . . . . ? N1B Pt2 N1B C4B 97(10) 2_565 . . . ? N2B Pt2 N1B C1B -0.5(6) 2_565 . . . ? N2B Pt2 N1B C1B 179.5(6) . . . . ? N1B Pt2 N1B C1B -82(10) 2_565 . . . ? N2B Pt2 N2B C6B 114(25) 2_565 . . . ? N1B Pt2 N2B C6B 0.6(6) . . . . ? N1B Pt2 N2B C6B -179.4(6) 2_565 . . . ? N2B Pt2 N2B C9B -65(25) 2_565 . . . ? N1B Pt2 N2B C9B -178.6(6) . . . . ? N1B Pt2 N2B C9B 1.4(6) 2_565 . . . ? C4B N1B C1B C10B -176.9(7) . . . 2_565 ? Pt2 N1B C1B C10B 2.3(11) . . . 2_565 ? C4B N1B C1B C2B 0.9(8) . . . . ? Pt2 N1B C1B C2B -179.9(5) . . . . ? N1B C1B C2B C3B -1.6(9) . . . . ? C10B C1B C2B C3B 176.2(8) 2_565 . . . ? N1B C1B C2B Br1B -174.5(6) . . . . ? C10B C1B C2B Br1B 3.2(12) 2_565 . . . ? Br1B Br1B C2B C3B 34.5(9) 2 . . . ? Br1B Br1B C2B C1B -153.6(6) 2 . . . ? C1B C2B C3B C4B 1.6(9) . . . . ? Br1B C2B C3B C4B 174.9(6) . . . . ? C1B C2B C3B Br2B -172.4(6) . . . . ? Br1B C2B C3B Br2B 0.9(11) . . . . ? C1B N1B C4B C5B 179.6(7) . . . . ? Pt2 N1B C4B C5B 0.4(10) . . . . ? C1B N1B C4B C3B 0.1(8) . . . . ? Pt2 N1B C4B C3B -179.2(5) . . . . ? C2B C3B C4B N1B -1.1(9) . . . . ? Br2B C3B C4B N1B 172.4(6) . . . . ? C2B C3B C4B C5B 179.4(7) . . . . ? Br2B C3B C4B C5B -7.2(12) . . . . ? N1B C4B C5B C6B 2.0(12) . . . . ? C3B C4B C5B C6B -178.5(7) . . . . ? N1B C4B C5B C21B -179.8(7) . . . . ? C3B C4B C5B C21B -0.3(11) . . . . ? C4B C5B C6B N2B -2.9(12) . . . . ? C21B C5B C6B N2B 178.8(7) . . . . ? C4B C5B C6B C7B 177.1(7) . . . . ? C21B C5B C6B C7B -1.2(11) . . . . ? C9B N2B C6B C5B -179.4(7) . . . . ? Pt2 N2B C6B C5B 1.3(11) . . . . ? C9B N2B C6B C7B 0.6(8) . . . . ? Pt2 N2B C6B C7B -178.7(5) . . . . ? C8B C7B C6B C5B -179.8(8) . . . . ? C8B C7B C6B N2B 0.2(9) . . . . ? C6B C7B C8B C9B -1.0(9) . . . . ? C6B N2B C9B C10B 179.0(7) . . . . ? Pt2 N2B C9B C10B -1.7(11) . . . . ? C6B N2B C9B C8B -1.2(8) . . . . ? Pt2 N2B C9B C8B 178.1(5) . . . . ? C7B C8B C9B C10B -178.8(8) . . . . ? C7B C8B C9B N2B 1.4(9) . . . . ? N2B C9B C10B C1B -0.4(13) . . . 2_565 ? C8B C9B C10B C1B 179.9(8) . . . 2_565 ? N2B C9B C10B C27B -179.8(7) . . . . ? C8B C9B C10B C27B 0.5(12) . . . . ? C6B C5B C21B C26B -86.5(10) . . . . ? C4B C5B C21B C26B 95.1(10) . . . . ? C6B C5B C21B C22B 89.9(9) . . . . ? C4B C5B C21B C22B -88.5(10) . . . . ? C26B C21B C22B C23B -3.2(13) . . . . ? C5B C21B C22B C23B -179.7(8) . . . . ? C21B C22B C23B C24B 2.4(13) . . . . ? C22B C23B C24B C25B -0.1(13) . . . . ? C23B C24B C25B C26B -1.4(14) . . . . ? C22B C21B C26B C25B 1.6(14) . . . . ? C5B C21B C26B C25B 178.2(8) . . . . ? C24B C25B C26B C21B 0.6(15) . . . . ? C9B C10B C27B C28B -80.3(11) . . . . ? C1B C10B C27B C28B 100.3(11) 2_565 . . . ? C9B C10B C27B C32B 98.5(11) . . . . ? C1B C10B C27B C32B -80.9(11) 2_565 . . . ? C32B C27B C28B C29B -1.5(16) . . . . ? C10B C27B C28B C29B 177.3(10) . . . . ? C27B C28B C29B C30B 0(2) . . . . ? C28B C29B C30B C31B 1(2) . . . . ? C29B C30B C31B C32B 0(2) . . . . ? C30B C31B C32B C27B -1(2) . . . . ? C28B C27B C32B C31B 2.1(17) . . . . ? C10B C27B C32B C31B -176.7(10) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 26.40 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 3.451 _refine_diff_density_min -2.508 _refine_diff_density_rms 0.148 data_new _database_code_depnum_ccdc_archive 'CCDC 882456' #TrackingRef '11331_web_deposit_cif_file_2_LeighJ.K.Boerner_1337127702.10038.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C48 H26 N4 Pt' _chemical_formula_sum 'C48 H26 N4 Pt' _chemical_melting_point ? _exptl_crystal_description plate _exptl_crystal_colour purple _diffrn_ambient_temperature 150(2) _chemical_formula_weight 853.82 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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_int_tables_number 33 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 7.2411(10) _cell_length_b 21.366(3) _cell_length_c 20.202(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3125.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 1289 _cell_measurement_theta_min 2.02 _cell_measurement_theta_max 28.27 _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.814 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1680 _exptl_absorpt_coefficient_mu 4.536 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7419 _exptl_absorpt_correction_T_max 0.8049 _exptl_absorpt_process_details 'SADABS (R. Blessing, 1995)' _exptl_special_details ; ? ; _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_source_type 'Bruker APEX II' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type kappa _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 83.33 _diffrn_reflns_number 18126 _diffrn_reflns_av_R_equivalents 0.0744 _diffrn_reflns_av_sigmaI/netI 0.0934 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 28.27 _reflns_number_total 6443 _reflns_number_gt 4692 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX II (2009)' _computing_cell_refinement 'Bruker APEX II (2009)' _computing_data_reduction 'Bruker APEX II (2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond 3.2d (2010)' _computing_publication_material 'WinGX (2005)' _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^)+(0.0000P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.000(9) _refine_ls_number_reflns 6443 _refine_ls_number_parameters 455 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0695 _refine_ls_R_factor_gt 0.0388 _refine_ls_wR_factor_ref 0.0710 _refine_ls_wR_factor_gt 0.0626 _refine_ls_goodness_of_fit_ref 0.942 _refine_ls_restrained_S_all 0.942 _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 Pt1 Pt 0.67485(3) 0.351300(12) -0.03972(3) 0.01577(6) Uani 1 1 d . . . N1 N 0.7132(12) 0.2916(5) -0.1121(5) 0.015(2) Uani 1 1 d . . . N2 N 0.6739(13) 0.4230(5) -0.1072(5) 0.020(2) Uani 1 1 d . . . N3 N 0.6437(12) 0.4110(5) 0.0335(5) 0.014(2) Uani 1 1 d . . . N4 N 0.6805(12) 0.2785(6) 0.0235(5) 0.017(2) Uani 1 1 d . . . C1 C 0.7078(14) 0.2284(6) -0.1073(5) 0.015(2) Uani 1 1 d . . . C2 C 0.7534(14) 0.2024(5) -0.1710(5) 0.018(2) Uani 1 1 d . . . C3 C 0.7912(11) 0.2524(5) -0.2108(4) 0.0176(19) Uani 1 1 d . . . C4 C 0.7624(12) 0.3077(5) -0.1748(4) 0.016(2) Uani 1 1 d . . . C5 C 0.7757(10) 0.3652(5) -0.2053(4) 0.019(2) Uani 1 1 d . . . C6 C 0.7079(13) 0.4193(5) -0.1733(5) 0.017(2) Uani 1 1 d . . . C7 C 0.6580(14) 0.4772(5) -0.2026(5) 0.019(2) Uani 1 1 d . . . H7 H 0.6618 0.4873 -0.2484 0.023 Uiso 1 1 calc R . . C8 C 0.6045(14) 0.5149(5) -0.1531(4) 0.019(2) Uani 1 1 d . . . H8 H 0.5617 0.5567 -0.1572 0.023 Uiso 1 1 calc R . . C9 C 0.6233(18) 0.4810(7) -0.0939(5) 0.022(3) Uani 1 1 d . . . C10 C 0.5939(10) 0.5076(4) -0.0307(6) 0.023(3) Uani 1 1 d . . . C11 C 0.6052(16) 0.4756(7) 0.0287(5) 0.021(3) Uani 1 1 d . . . C12 C 0.6018(16) 0.5022(6) 0.0946(4) 0.022(2) Uani 1 1 d . . . H12 H 0.5793 0.5447 0.1057 0.027 Uiso 1 1 calc R . . C13 C 0.6367(13) 0.4549(5) 0.1372(4) 0.022(2) Uani 1 1 d . . . H13 H 0.6411 0.4588 0.1840 0.026 Uiso 1 1 calc R . . C14 C 0.6659(14) 0.3983(5) 0.1015(4) 0.017(2) Uani 1 1 d . . . C15 C 0.7024(11) 0.3401(5) 0.1261(4) 0.020(2) Uani 1 1 d . . . C16 C 0.7085(12) 0.2844(5) 0.0916(5) 0.022(2) Uani 1 1 d . . . C17 C 0.7382(12) 0.2241(5) 0.1186(5) 0.020(2) Uani 1 1 d . . . H17 H 0.7613 0.2150 0.1639 0.024 Uiso 1 1 calc R . . C18 C 0.7286(13) 0.1823(5) 0.0703(4) 0.018(2) Uani 1 1 d . . . H18 H 0.7467 0.1385 0.0751 0.022 Uiso 1 1 calc R . . C19 C 0.6867(14) 0.2138(6) 0.0101(5) 0.016(2) Uani 1 1 d . . . C20 C 0.6793(11) 0.1901(4) -0.0533(4) 0.016(2) Uani 1 1 d . . . C21 C 0.6667(11) 0.1228(4) -0.0712(3) 0.0181(16) Uani 1 1 d . . . C22 C 0.5952(10) 0.0795(4) -0.0256(3) 0.019(2) Uani 1 1 d . . . H22 H 0.5567 0.0941 0.0166 0.022 Uiso 1 1 calc R . . C23 C 0.5788(8) 0.0165(3) -0.0397(9) 0.0246(17) Uani 1 1 d . . . H23 H 0.5358 -0.0114 -0.0065 0.029 Uiso 1 1 calc R . . C24 C 0.6236(11) -0.0063(4) -0.1010(4) 0.029(2) Uani 1 1 d . . . H24 H 0.6118 -0.0497 -0.1106 0.034 Uiso 1 1 calc R . . C25 C 0.6859(11) 0.0348(4) -0.1484(4) 0.0211(17) Uani 1 1 d . . . H25 H 0.7153 0.0192 -0.1912 0.025 Uiso 1 1 calc R . . C26 C 0.7075(10) 0.0988(4) -0.1358(3) 0.0176(18) Uani 1 1 d . . . C27 C 0.7645(10) 0.1416(5) -0.1875(4) 0.0221(19) Uani 1 1 d . . . C28 C 0.8279(11) 0.1331(4) -0.2545(3) 0.0219(18) Uani 1 1 d . . . H28 H 0.8434 0.0918 -0.2710 0.026 Uiso 1 1 calc R . . C29 C 0.8667(11) 0.1829(4) -0.2954(4) 0.024(2) Uani 1 1 d . . . H29 H 0.9073 0.1745 -0.3392 0.028 Uiso 1 1 calc R . . C30 C 0.8487(9) 0.2458(4) -0.2751(3) 0.0198(18) Uani 1 1 d . . . C31 C 0.8867(10) 0.3051(4) -0.3081(3) 0.0186(19) Uani 1 1 d . . . C32 C 0.9634(12) 0.3064(5) -0.3716(3) 0.026(2) Uani 1 1 d . . . H32 H 0.9844 0.2682 -0.3945 0.031 Uiso 1 1 calc R . . C33 C 1.0083(13) 0.3617(5) -0.4010(4) 0.031(3) Uani 1 1 d . . . H33 H 1.0545 0.3616 -0.4450 0.037 Uiso 1 1 calc R . . C34 C 0.9882(12) 0.4168(5) -0.3687(4) 0.030(2) Uani 1 1 d . . . H34 H 1.0261 0.4547 -0.3893 0.036 Uiso 1 1 calc R . . C35 C 0.9124(11) 0.4184(5) -0.3054(3) 0.023(2) Uani 1 1 d . . . H35 H 0.9002 0.4572 -0.2829 0.028 Uiso 1 1 calc R . . C36 C 0.8536(11) 0.3625(4) -0.2744(4) 0.0181(19) Uani 1 1 d . . . C37 C 0.5712(7) 0.57699(19) -0.0271(2) 0.018(2) Uani 1 1 d G . . C38 C 0.4239(6) 0.6043(2) 0.0063(2) 0.0228(19) Uani 1 1 d G . . H38 H 0.3332 0.5787 0.0268 0.027 Uiso 1 1 calc R . . C39 C 0.4092(6) 0.6691(2) 0.0096(2) 0.030(2) Uani 1 1 d G . . H39 H 0.3086 0.6878 0.0324 0.036 Uiso 1 1 calc R . . C40 C 0.5419(8) 0.70658(18) -0.0204(2) 0.031(2) Uani 1 1 d G . . H40 H 0.5319 0.7509 -0.0181 0.037 Uiso 1 1 calc R . . C41 C 0.6892(6) 0.6793(2) -0.0538(2) 0.019(2) Uani 1 1 d G . . H41 H 0.7798 0.7049 -0.0743 0.023 Uiso 1 1 calc R . . C42 C 0.7038(6) 0.6145(3) -0.05708(19) 0.018(2) Uani 1 1 d G . . H42 H 0.8045 0.5958 -0.0799 0.022 Uiso 1 1 calc R . . C43 C 0.7489(8) 0.3374(3) 0.19906(17) 0.023(2) Uani 1 1 d G . . C44 C 0.9144(7) 0.3634(3) 0.2204(2) 0.031(3) Uani 1 1 d G . . H44 H 0.9947 0.3830 0.1895 0.037 Uiso 1 1 calc R . . C45 C 0.9623(7) 0.3609(3) 0.2870(3) 0.037(3) Uani 1 1 d G . . H45 H 1.0754 0.3787 0.3016 0.044 Uiso 1 1 calc R . . C46 C 0.8448(9) 0.3323(3) 0.33220(18) 0.032(2) Uani 1 1 d G . . H46 H 0.8776 0.3306 0.3777 0.038 Uiso 1 1 calc R . . C47 C 0.6793(8) 0.3062(3) 0.3108(2) 0.036(2) Uani 1 1 d G . . H47 H 0.5990 0.2867 0.3417 0.043 Uiso 1 1 calc R . . C48 C 0.6314(7) 0.3088(3) 0.2443(2) 0.030(2) Uani 1 1 d G . . H48 H 0.5183 0.2910 0.2297 0.037 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 0.01516(10) 0.01963(12) 0.01252(9) -0.0017(3) 0.0010(3) -0.00177(14) N1 0.010(4) 0.017(5) 0.018(4) -0.004(4) 0.004(3) -0.003(3) N2 0.021(5) 0.021(6) 0.018(4) -0.003(4) 0.001(4) -0.009(4) N3 0.015(4) 0.013(5) 0.015(4) -0.003(3) 0.000(3) -0.003(4) N4 0.011(4) 0.031(6) 0.010(4) -0.005(4) -0.001(3) -0.003(4) C1 0.010(5) 0.019(6) 0.016(5) 0.005(4) 0.003(3) -0.002(4) C2 0.021(5) 0.018(6) 0.014(5) 0.002(4) -0.005(4) 0.002(4) C3 0.015(4) 0.023(5) 0.015(4) 0.002(4) -0.003(3) -0.001(4) C4 0.014(5) 0.023(6) 0.011(4) -0.007(4) -0.005(3) 0.002(4) C5 0.009(4) 0.037(7) 0.012(4) 0.002(4) -0.003(3) 0.000(4) C6 0.018(5) 0.022(6) 0.011(4) -0.009(4) -0.001(3) -0.004(4) C7 0.024(5) 0.024(7) 0.009(5) -0.003(4) -0.005(4) -0.008(5) C8 0.022(4) 0.019(6) 0.016(5) 0.005(4) -0.011(4) -0.007(4) C9 0.017(5) 0.031(7) 0.018(6) 0.005(5) -0.009(4) -0.011(5) C10 0.016(3) 0.022(4) 0.031(8) -0.008(5) 0.006(4) -0.008(3) C11 0.008(4) 0.029(7) 0.024(6) -0.008(5) 0.000(4) 0.004(5) C12 0.037(6) 0.023(7) 0.007(5) 0.001(4) 0.007(5) -0.007(5) C13 0.027(5) 0.022(6) 0.016(5) -0.007(4) 0.003(4) 0.003(4) C14 0.023(5) 0.015(5) 0.011(4) 0.003(4) 0.003(4) -0.002(5) C15 0.017(5) 0.029(6) 0.013(4) 0.001(4) 0.007(3) -0.009(4) C16 0.013(5) 0.027(6) 0.025(5) 0.003(4) 0.000(4) -0.004(4) C17 0.022(5) 0.022(6) 0.015(5) 0.005(4) 0.000(4) 0.002(4) C18 0.015(4) 0.025(6) 0.015(5) 0.002(4) -0.004(3) 0.001(4) C19 0.012(4) 0.017(6) 0.019(5) 0.000(4) -0.005(4) -0.002(4) C20 0.018(3) 0.011(4) 0.018(7) -0.003(3) 0.005(4) 0.000(3) C21 0.014(4) 0.020(5) 0.020(3) 0.000(3) -0.006(3) 0.002(4) C22 0.017(4) 0.031(5) 0.008(5) 0.000(3) -0.003(3) 0.001(4) C23 0.020(3) 0.016(4) 0.038(4) 0.015(9) -0.005(8) 0.003(3) C24 0.028(5) 0.015(5) 0.043(5) -0.013(4) -0.005(4) -0.006(4) C25 0.023(4) 0.017(5) 0.023(4) -0.011(3) 0.006(4) 0.005(4) C26 0.014(4) 0.018(5) 0.021(4) -0.002(3) -0.006(3) 0.002(3) C27 0.018(4) 0.029(6) 0.020(4) -0.004(4) -0.003(3) 0.002(4) C28 0.020(4) 0.022(5) 0.024(4) -0.006(3) -0.006(4) 0.000(4) C29 0.023(5) 0.028(6) 0.020(4) -0.004(4) 0.003(3) 0.006(4) C30 0.006(3) 0.034(5) 0.019(3) -0.003(3) -0.003(3) 0.004(3) C31 0.013(4) 0.031(6) 0.012(4) -0.004(4) -0.005(3) -0.001(4) C32 0.026(5) 0.035(6) 0.016(4) -0.007(4) -0.001(4) 0.005(4) C33 0.035(5) 0.044(8) 0.013(4) 0.004(4) -0.006(4) -0.001(5) C34 0.026(5) 0.042(7) 0.022(4) 0.008(4) -0.002(4) -0.010(5) C35 0.023(4) 0.027(6) 0.020(4) 0.003(4) -0.006(3) -0.007(4) C36 0.017(4) 0.022(6) 0.015(4) 0.002(3) 0.000(3) 0.001(4) C37 0.022(4) 0.017(4) 0.014(5) -0.003(3) -0.001(3) 0.008(3) C38 0.025(5) 0.021(5) 0.022(4) 0.005(4) -0.004(3) 0.002(4) C39 0.032(5) 0.041(7) 0.018(4) 0.001(4) -0.002(4) 0.005(4) C40 0.043(5) 0.021(5) 0.028(5) -0.001(3) -0.011(4) -0.006(4) C41 0.023(4) 0.020(4) 0.014(6) 0.000(3) -0.003(3) -0.003(4) C42 0.024(4) 0.018(5) 0.013(5) 0.000(3) -0.001(3) 0.001(3) C43 0.035(5) 0.017(5) 0.017(4) 0.000(3) 0.008(4) 0.002(4) C44 0.027(5) 0.044(8) 0.022(5) -0.008(5) -0.001(4) -0.004(5) C45 0.035(5) 0.048(8) 0.027(5) -0.008(6) -0.006(4) -0.004(6) C46 0.057(6) 0.021(5) 0.018(4) 0.000(3) -0.011(4) 0.006(5) C47 0.064(6) 0.033(6) 0.012(4) 0.006(4) 0.010(5) 0.003(6) C48 0.033(6) 0.031(6) 0.027(4) -0.002(4) 0.008(4) -0.015(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 N1 1.960(10) . ? Pt1 N3 1.966(10) . ? Pt1 N4 2.012(12) . ? Pt1 N2 2.051(12) . ? N1 C1 1.356(16) . ? N1 C4 1.359(13) . ? N2 C9 1.320(18) . ? N2 C6 1.360(14) . ? N3 C14 1.409(13) . ? N3 C11 1.412(17) . ? N4 C16 1.397(14) . ? N4 C19 1.410(15) . ? C1 C20 1.378(12) . ? C1 C2 1.440(15) . ? C2 C27 1.342(13) . ? C2 C3 1.366(12) . ? C3 C30 1.371(10) . ? C3 C4 1.404(13) . ? C4 C5 1.377(14) . ? C5 C6 1.413(13) . ? C5 C36 1.507(11) . ? C6 C7 1.418(15) . ? C7 C8 1.342(12) . ? C7 H7 0.9500 . ? C8 C9 1.404(15) . ? C8 H8 0.9500 . ? C9 C10 1.414(16) . ? C10 C11 1.382(15) . ? C10 C37 1.494(9) . ? C11 C12 1.447(15) . ? C12 C13 1.351(13) . ? C12 H12 0.9500 . ? C13 C14 1.423(14) . ? C13 H13 0.9500 . ? C14 C15 1.364(13) . ? C15 C16 1.380(13) . ? C15 C43 1.514(9) . ? C16 C17 1.416(14) . ? C17 C18 1.323(12) . ? C17 H17 0.9500 . ? C18 C19 1.423(14) . ? C18 H18 0.9500 . ? C19 C20 1.379(12) . ? C20 C21 1.485(11) . ? C21 C22 1.405(10) . ? C21 C26 1.432(10) . ? C22 C23 1.382(11) . ? C22 H22 0.9500 . ? C23 C24 1.370(18) . ? C23 H23 0.9500 . ? C24 C25 1.375(11) . ? C24 H24 0.9500 . ? C25 C26 1.401(11) . ? C25 H25 0.9500 . ? C26 C27 1.449(11) . ? C27 C28 1.441(10) . ? C28 C29 1.375(11) . ? C28 H28 0.9500 . ? C29 C30 1.411(12) . ? C29 H29 0.9500 . ? C30 C31 1.459(12) . ? C31 C32 1.398(10) . ? C31 C36 1.421(12) . ? C32 C33 1.363(13) . ? C32 H32 0.9500 . ? C33 C34 1.354(13) . ? C33 H33 0.9500 . ? C34 C35 1.391(10) . ? C34 H34 0.9500 . ? C35 C36 1.415(12) . ? C35 H35 0.9500 . ? C37 C38 1.3900 . ? C37 C42 1.3900 . ? C38 C39 1.3900 . ? C38 H38 0.9500 . ? C39 C40 1.3900 . ? C39 H39 0.9500 . ? C40 C41 1.3900 . ? C40 H40 0.9500 . ? C41 C42 1.3900 . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.3900 . ? C43 C48 1.3900 . ? C44 C45 1.3900 . ? C44 H44 0.9500 . ? C45 C46 1.3900 . ? C45 H45 0.9500 . ? C46 C47 1.3900 . ? C46 H46 0.9500 . ? C47 C48 1.3900 . ? C47 H47 0.9500 . ? C48 H48 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 N1 Pt1 N3 178.4(4) . . ? N1 Pt1 N4 88.2(3) . . ? N3 Pt1 N4 91.5(4) . . ? N1 Pt1 N2 89.4(5) . . ? N3 Pt1 N2 90.9(3) . . ? N4 Pt1 N2 177.5(5) . . ? C1 N1 C4 109.1(9) . . ? C1 N1 Pt1 126.2(8) . . ? C4 N1 Pt1 124.6(8) . . ? C9 N2 C6 107.8(11) . . ? C9 N2 Pt1 124.5(8) . . ? C6 N2 Pt1 127.5(9) . . ? C14 N3 C11 106.2(9) . . ? C14 N3 Pt1 126.6(8) . . ? C11 N3 Pt1 127.2(8) . . ? C16 N4 C19 105.8(10) . . ? C16 N4 Pt1 124.0(8) . . ? C19 N4 Pt1 129.6(7) . . ? N1 C1 C20 130.8(11) . . ? N1 C1 C2 108.3(9) . . ? C20 C1 C2 120.8(11) . . ? C27 C2 C3 126.7(9) . . ? C27 C2 C1 127.5(9) . . ? C3 C2 C1 105.7(9) . . ? C2 C3 C30 122.6(9) . . ? C2 C3 C4 108.8(8) . . ? C30 C3 C4 128.6(9) . . ? N1 C4 C5 131.3(9) . . ? N1 C4 C3 108.0(9) . . ? C5 C4 C3 120.5(8) . . ? C4 C5 C6 120.0(8) . . ? C4 C5 C36 114.0(8) . . ? C6 C5 C36 125.8(9) . . ? N2 C6 C5 124.0(10) . . ? N2 C6 C7 108.2(9) . . ? C5 C6 C7 127.7(9) . . ? C8 C7 C6 106.6(9) . . ? C8 C7 H7 126.7 . . ? C6 C7 H7 126.7 . . ? C7 C8 C9 107.3(11) . . ? C7 C8 H8 126.3 . . ? C9 C8 H8 126.3 . . ? N2 C9 C8 109.7(11) . . ? N2 C9 C10 127.1(11) . . ? C8 C9 C10 123.2(12) . . ? C11 C10 C9 125.2(8) . . ? C11 C10 C37 117.0(9) . . ? C9 C10 C37 117.4(10) . . ? C10 C11 N3 123.7(10) . . ? C10 C11 C12 127.1(12) . . ? N3 C11 C12 108.8(10) . . ? C13 C12 C11 106.9(11) . . ? C13 C12 H12 126.6 . . ? C11 C12 H12 126.6 . . ? C12 C13 C14 109.9(9) . . ? C12 C13 H13 125.1 . . ? C14 C13 H13 125.1 . . ? C15 C14 N3 123.5(9) . . ? C15 C14 C13 128.2(8) . . ? N3 C14 C13 108.3(9) . . ? C14 C15 C16 127.5(8) . . ? C14 C15 C43 115.7(8) . . ? C16 C15 C43 116.8(8) . . ? C15 C16 N4 124.7(10) . . ? C15 C16 C17 126.6(9) . . ? N4 C16 C17 108.6(10) . . ? C18 C17 C16 108.7(9) . . ? C18 C17 H17 125.6 . . ? C16 C17 H17 125.6 . . ? C17 C18 C19 108.9(10) . . ? C17 C18 H18 125.5 . . ? C19 C18 H18 125.5 . . ? C20 C19 N4 122.5(10) . . ? C20 C19 C18 129.0(10) . . ? N4 C19 C18 107.8(9) . . ? C1 C20 C19 120.8(8) . . ? C1 C20 C21 113.0(8) . . ? C19 C20 C21 125.7(8) . . ? C22 C21 C26 116.0(7) . . ? C22 C21 C20 120.0(7) . . ? C26 C21 C20 123.7(7) . . ? C23 C22 C21 122.5(9) . . ? C23 C22 H22 118.7 . . ? C21 C22 H22 118.7 . . ? C24 C23 C22 120.9(11) . . ? C24 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? C23 C24 C25 118.7(8) . . ? C23 C24 H24 120.7 . . ? C25 C24 H24 120.7 . . ? C24 C25 C26 122.2(7) . . ? C24 C25 H25 118.9 . . ? C26 C25 H25 118.9 . . ? C25 C26 C21 119.5(7) . . ? C25 C26 C27 121.1(7) . . ? C21 C26 C27 119.3(8) . . ? C2 C27 C28 112.0(8) . . ? C2 C27 C26 114.4(8) . . ? C28 C27 C26 133.5(8) . . ? C29 C28 C27 122.1(8) . . ? C29 C28 H28 118.9 . . ? C27 C28 H28 118.9 . . ? C28 C29 C30 122.9(7) . . ? C28 C29 H29 118.6 . . ? C30 C29 H29 118.6 . . ? C3 C30 C29 113.7(8) . . ? C3 C30 C31 113.5(8) . . ? C29 C30 C31 132.7(7) . . ? C32 C31 C36 119.3(8) . . ? C32 C31 C30 120.6(8) . . ? C36 C31 C30 120.0(7) . . ? C33 C32 C31 120.7(9) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C34 C33 C32 121.3(8) . . ? C34 C33 H33 119.4 . . ? C32 C33 H33 119.4 . . ? C33 C34 C35 120.4(9) . . ? C33 C34 H34 119.8 . . ? C35 C34 H34 119.8 . . ? C34 C35 C36 120.4(9) . . ? C34 C35 H35 119.8 . . ? C36 C35 H35 119.8 . . ? C35 C36 C31 117.7(7) . . ? C35 C36 C5 119.4(8) . . ? C31 C36 C5 122.6(8) . . ? C38 C37 C42 120.0 . . ? C38 C37 C10 121.7(5) . . ? C42 C37 C10 118.3(5) . . ? C37 C38 C39 120.0 . . ? C37 C38 H38 120.0 . . ? C39 C38 H38 120.0 . . ? C38 C39 C40 120.0 . . ? C38 C39 H39 120.0 . . ? C40 C39 H39 120.0 . . ? C41 C40 C39 120.0 . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C40 C41 C42 120.0 . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C41 C42 C37 120.0 . . ? C41 C42 H42 120.0 . . ? C37 C42 H42 120.0 . . ? C44 C43 C48 120.0 . . ? C44 C43 C15 118.6(5) . . ? C48 C43 C15 121.4(5) . . ? C43 C44 C45 120.0 . . ? C43 C44 H44 120.0 . . ? C45 C44 H44 120.0 . . ? C46 C45 C44 120.0 . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C45 C46 C47 120.0 . . ? C45 C46 H46 120.0 . . ? C47 C46 H46 120.0 . . ? C46 C47 C48 120.0 . . ? C46 C47 H47 120.0 . . ? C48 C47 H47 120.0 . . ? C47 C48 C43 120.0 . . ? C47 C48 H48 120.0 . . ? C43 C48 H48 120.0 . . ? 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 N4 Pt1 N1 C1 9.0(8) . . . . ? N2 Pt1 N1 C1 -171.6(9) . . . . ? N4 Pt1 N1 C4 -166.2(9) . . . . ? N2 Pt1 N1 C4 13.2(8) . . . . ? N1 Pt1 N2 C9 168.6(10) . . . . ? N3 Pt1 N2 C9 -13.0(9) . . . . ? N1 Pt1 N2 C6 -5.2(9) . . . . ? N3 Pt1 N2 C6 173.3(10) . . . . ? N4 Pt1 N3 C14 12.2(8) . . . . ? N2 Pt1 N3 C14 -167.1(9) . . . . ? N4 Pt1 N3 C11 -171.7(9) . . . . ? N2 Pt1 N3 C11 9.0(8) . . . . ? N1 Pt1 N4 C16 162.6(9) . . . . ? N3 Pt1 N4 C16 -15.9(8) . . . . ? N1 Pt1 N4 C19 -6.7(9) . . . . ? N3 Pt1 N4 C19 174.9(10) . . . . ? C4 N1 C1 C20 174.4(10) . . . . ? Pt1 N1 C1 C20 -1.4(17) . . . . ? C4 N1 C1 C2 -1.0(12) . . . . ? Pt1 N1 C1 C2 -176.8(7) . . . . ? N1 C1 C2 C27 179.7(10) . . . . ? C20 C1 C2 C27 3.8(17) . . . . ? N1 C1 C2 C3 2.2(12) . . . . ? C20 C1 C2 C3 -173.7(9) . . . . ? C27 C2 C3 C30 -0.5(15) . . . . ? C1 C2 C3 C30 177.0(8) . . . . ? C27 C2 C3 C4 179.9(10) . . . . ? C1 C2 C3 C4 -2.6(10) . . . . ? C1 N1 C4 C5 175.4(10) . . . . ? Pt1 N1 C4 C5 -8.7(15) . . . . ? C1 N1 C4 C3 -0.6(11) . . . . ? Pt1 N1 C4 C3 175.3(6) . . . . ? C2 C3 C4 N1 2.1(10) . . . . ? C30 C3 C4 N1 -177.5(8) . . . . ? C2 C3 C4 C5 -174.4(8) . . . . ? C30 C3 C4 C5 6.0(14) . . . . ? N1 C4 C5 C6 -9.6(15) . . . . ? C3 C4 C5 C6 166.0(8) . . . . ? N1 C4 C5 C36 174.5(9) . . . . ? C3 C4 C5 C36 -9.9(11) . . . . ? C9 N2 C6 C5 176.1(10) . . . . ? Pt1 N2 C6 C5 -9.3(14) . . . . ? C9 N2 C6 C7 -5.7(12) . . . . ? Pt1 N2 C6 C7 168.9(7) . . . . ? C4 C5 C6 N2 18.5(13) . . . . ? C36 C5 C6 N2 -166.0(8) . . . . ? C4 C5 C6 C7 -159.3(9) . . . . ? C36 C5 C6 C7 16.2(15) . . . . ? N2 C6 C7 C8 3.0(11) . . . . ? C5 C6 C7 C8 -179.0(9) . . . . ? C6 C7 C8 C9 0.7(12) . . . . ? C6 N2 C9 C8 6.2(13) . . . . ? Pt1 N2 C9 C8 -168.6(7) . . . . ? C6 N2 C9 C10 -172.7(10) . . . . ? Pt1 N2 C9 C10 12.5(18) . . . . ? C7 C8 C9 N2 -4.4(13) . . . . ? C7 C8 C9 C10 174.6(10) . . . . ? N2 C9 C10 C11 -3.3(15) . . . . ? C8 C9 C10 C11 177.9(13) . . . . ? N2 C9 C10 C37 168.9(11) . . . . ? C8 C9 C10 C37 -9.9(15) . . . . ? C9 C10 C11 N3 -1.6(14) . . . . ? C37 C10 C11 N3 -173.9(9) . . . . ? C9 C10 C11 C12 170.7(13) . . . . ? C37 C10 C11 C12 -1.6(16) . . . . ? C14 N3 C11 C10 172.9(10) . . . . ? Pt1 N3 C11 C10 -3.9(16) . . . . ? C14 N3 C11 C12 -0.7(12) . . . . ? Pt1 N3 C11 C12 -177.5(7) . . . . ? C10 C11 C12 C13 -173.4(11) . . . . ? N3 C11 C12 C13 -0.1(13) . . . . ? C11 C12 C13 C14 0.9(12) . . . . ? C11 N3 C14 C15 179.0(10) . . . . ? Pt1 N3 C14 C15 -4.2(14) . . . . ? C11 N3 C14 C13 1.3(11) . . . . ? Pt1 N3 C14 C13 178.0(7) . . . . ? C12 C13 C14 C15 -179.1(10) . . . . ? C12 C13 C14 N3 -1.4(12) . . . . ? N3 C14 C15 C16 -5.8(16) . . . . ? C13 C14 C15 C16 171.5(9) . . . . ? N3 C14 C15 C43 171.5(8) . . . . ? C13 C14 C15 C43 -11.2(14) . . . . ? C14 C15 C16 N4 1.2(16) . . . . ? C43 C15 C16 N4 -176.1(8) . . . . ? C14 C15 C16 C17 -176.9(10) . . . . ? C43 C15 C16 C17 5.9(13) . . . . ? C19 N4 C16 C15 -176.2(9) . . . . ? Pt1 N4 C16 C15 12.4(13) . . . . ? C19 N4 C16 C17 2.2(11) . . . . ? Pt1 N4 C16 C17 -169.3(7) . . . . ? C15 C16 C17 C18 178.0(9) . . . . ? N4 C16 C17 C18 -0.3(11) . . . . ? C16 C17 C18 C19 -1.7(11) . . . . ? C16 N4 C19 C20 -174.6(9) . . . . ? Pt1 N4 C19 C20 -3.8(16) . . . . ? C16 N4 C19 C18 -3.1(12) . . . . ? Pt1 N4 C19 C18 167.6(7) . . . . ? C17 C18 C19 C20 173.7(10) . . . . ? C17 C18 C19 N4 3.1(12) . . . . ? N1 C1 C20 C19 -13.0(16) . . . . ? C2 C1 C20 C19 161.9(11) . . . . ? N1 C1 C20 C21 174.5(10) . . . . ? C2 C1 C20 C21 -10.6(14) . . . . ? N4 C19 C20 C1 14.9(14) . . . . ? C18 C19 C20 C1 -154.5(12) . . . . ? N4 C19 C20 C21 -173.7(9) . . . . ? C18 C19 C20 C21 16.9(17) . . . . ? C1 C20 C21 C22 -164.9(8) . . . . ? C19 C20 C21 C22 23.2(14) . . . . ? C1 C20 C21 C26 9.0(13) . . . . ? C19 C20 C21 C26 -163.0(9) . . . . ? C26 C21 C22 C23 5.1(11) . . . . ? C20 C21 C22 C23 179.4(8) . . . . ? C21 C22 C23 C24 -3.3(12) . . . . ? C22 C23 C24 C25 0.1(12) . . . . ? C23 C24 C25 C26 0.9(13) . . . . ? C24 C25 C26 C21 1.1(12) . . . . ? C24 C25 C26 C27 -176.8(7) . . . . ? C22 C21 C26 C25 -3.9(11) . . . . ? C20 C21 C26 C25 -178.0(8) . . . . ? C22 C21 C26 C27 174.0(7) . . . . ? C20 C21 C26 C27 0.0(12) . . . . ? C3 C2 C27 C28 1.5(13) . . . . ? C1 C2 C27 C28 -175.4(10) . . . . ? C3 C2 C27 C26 -177.3(9) . . . . ? C1 C2 C27 C26 5.8(14) . . . . ? C25 C26 C27 C2 170.8(8) . . . . ? C21 C26 C27 C2 -7.2(11) . . . . ? C25 C26 C27 C28 -7.7(13) . . . . ? C21 C26 C27 C28 174.4(8) . . . . ? C2 C27 C28 C29 -1.4(11) . . . . ? C26 C27 C28 C29 177.0(8) . . . . ? C27 C28 C29 C30 0.4(12) . . . . ? C2 C3 C30 C29 -0.7(11) . . . . ? C4 C3 C30 C29 178.8(8) . . . . ? C2 C3 C30 C31 -178.2(8) . . . . ? C4 C3 C30 C31 1.3(12) . . . . ? C28 C29 C30 C3 0.7(11) . . . . ? C28 C29 C30 C31 177.6(8) . . . . ? C3 C30 C31 C32 173.8(7) . . . . ? C29 C30 C31 C32 -3.1(12) . . . . ? C3 C30 C31 C36 -3.3(10) . . . . ? C29 C30 C31 C36 179.7(8) . . . . ? C36 C31 C32 C33 0.8(12) . . . . ? C30 C31 C32 C33 -176.4(8) . . . . ? C31 C32 C33 C34 3.1(13) . . . . ? C32 C33 C34 C35 -3.1(13) . . . . ? C33 C34 C35 C36 -0.7(12) . . . . ? C34 C35 C36 C31 4.4(11) . . . . ? C34 C35 C36 C5 178.7(7) . . . . ? C32 C31 C36 C35 -4.4(11) . . . . ? C30 C31 C36 C35 172.8(7) . . . . ? C32 C31 C36 C5 -178.5(7) . . . . ? C30 C31 C36 C5 -1.3(11) . . . . ? C4 C5 C36 C35 -166.0(8) . . . . ? C6 C5 C36 C35 18.3(12) . . . . ? C4 C5 C36 C31 7.9(11) . . . . ? C6 C5 C36 C31 -167.7(8) . . . . ? C11 C10 C37 C38 -57.6(9) . . . . ? C9 C10 C37 C38 129.5(7) . . . . ? C11 C10 C37 C42 121.2(8) . . . . ? C9 C10 C37 C42 -51.6(9) . . . . ? C42 C37 C38 C39 0.0 . . . . ? C10 C37 C38 C39 178.8(6) . . . . ? C37 C38 C39 C40 0.0 . . . . ? C38 C39 C40 C41 0.0 . . . . ? C39 C40 C41 C42 0.0 . . . . ? C40 C41 C42 C37 0.0 . . . . ? C38 C37 C42 C41 0.0 . . . . ? C10 C37 C42 C41 -178.9(6) . . . . ? C14 C15 C43 C44 -68.3(9) . . . . ? C16 C15 C43 C44 109.3(7) . . . . ? C14 C15 C43 C48 112.6(8) . . . . ? C16 C15 C43 C48 -69.8(8) . . . . ? C48 C43 C44 C45 0.0 . . . . ? C15 C43 C44 C45 -179.1(6) . . . . ? C43 C44 C45 C46 0.0 . . . . ? C44 C45 C46 C47 0.0 . . . . ? C45 C46 C47 C48 0.0 . . . . ? C46 C47 C48 C43 0.0 . . . . ? C44 C43 C48 C47 0.0 . . . . ? C15 C43 C48 C47 179.1(6) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 28.27 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.349 _refine_diff_density_min -1.221 _refine_diff_density_rms 0.151