# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Prof Ekkehardt Hahn' _publ_contact_author_email FEHAHN@UNI-MUENSTER.DE _publ_section_title ; Coordination Chemistry of Bisstannylenes with Platinum(0) ; loop_ _publ_author_name 'Ekkehardt Hahn' 'Alexander Hepp' 'Tania Pape' 'Alexander V. Zabula' # Attachment 'complex-3.cif' data_complex-3 _database_code_depnum_ccdc_archive 'CCDC 691305' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C84.50 H89 N4 O P3 Pt Sn2' _chemical_formula_weight 1701.98 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' Sn Sn -0.6537 1.4246 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.338(4) _cell_length_b 20.062(6) _cell_length_c 25.694(8) _cell_angle_alpha 90.00 _cell_angle_beta 91.032(8) _cell_angle_gamma 90.00 _cell_volume 7390(4) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 900 _cell_measurement_theta_min 1 _cell_measurement_theta_max 22.5 _exptl_crystal_description 'transparent plates' _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3420 _exptl_absorpt_coefficient_mu 2.673 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7397 _exptl_absorpt_correction_T_max 0.9241 _exptl_absorpt_process_details ; Corrections were done with the SADABS program, utilizing the none merged raw data obtained from the integration process. Integration and final cell refinement were done with SAINT. SADABS reports ratio of Tmin/Tmax = 0.812557 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'Omega and Phi scans' _diffrn_detector_area_resol_mean 80 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51963 _diffrn_reflns_av_R_equivalents 0.1025 _diffrn_reflns_av_sigmaI/netI 0.0806 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.29 _diffrn_reflns_theta_max 23.50 _reflns_number_total 10931 _reflns_number_gt 7786 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker AXS, 2000)' _computing_cell_refinement 'SAINT (Bruker AXS, 2000)' _computing_data_reduction 'SAINT,SADABS (Bruker AXS, 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; ORTEP3,L.J. Farrugia, J. Appl. Cryst. (1997) 30, 565 ; _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The toluene molecule (only 1/ is unique) resides on a crystallographic inversion center and is therefore disordered. No positional paprameters for hydrogen atoms attached to disordered carben atoms have been determined ; _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^)+(0.0308P)^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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10931 _refine_ls_number_parameters 873 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0741 _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_ref 0.0897 _refine_ls_wR_factor_gt 0.0789 _refine_ls_goodness_of_fit_ref 0.982 _refine_ls_restrained_S_all 0.982 _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 0.927858(19) 0.266214(13) 0.629260(11) 0.02404(9) Uani 1 1 d . . . Sn1 Sn 0.88482(3) 0.27511(2) 0.725815(18) 0.02388(13) Uani 1 1 d . . . Sn2 Sn 1.08378(3) 0.20798(2) 0.65319(2) 0.02917(14) Uani 1 1 d . . . N1 N 0.7666(4) 0.2791(3) 0.7703(2) 0.0278(14) Uani 1 1 d . . . N2 N 0.9235(4) 0.2111(3) 0.7855(2) 0.0295(15) Uani 1 1 d . . . N3 N 1.0716(4) 0.1126(3) 0.6823(2) 0.0271(14) Uani 1 1 d . . . N4 N 1.1854(4) 0.1583(3) 0.6123(2) 0.0316(15) Uani 1 1 d . . . C1 C 0.7792(5) 0.2506(3) 0.8195(3) 0.0309(18) Uani 1 1 d . . . C2 C 0.8642(5) 0.2157(3) 0.8281(3) 0.0279(18) Uani 1 1 d . . . C3 C 0.8844(6) 0.1911(3) 0.8773(3) 0.037(2) Uani 1 1 d . . . H3 H 0.9421 0.1688 0.8834 0.045 Uiso 1 1 calc R . . C4 C 0.8229(7) 0.1981(4) 0.9178(3) 0.047(2) Uani 1 1 d . . . H4 H 0.8380 0.1807 0.9513 0.056 Uiso 1 1 calc R . . C5 C 0.7403(6) 0.2302(4) 0.9090(3) 0.050(2) Uani 1 1 d . . . H5 H 0.6973 0.2343 0.9365 0.060 Uiso 1 1 calc R . . C6 C 0.7182(5) 0.2569(4) 0.8607(3) 0.041(2) Uani 1 1 d . . . H6 H 0.6608 0.2797 0.8556 0.050 Uiso 1 1 calc R . . C7 C 1.0145(5) 0.1790(3) 0.7907(3) 0.0326(19) Uani 1 1 d . . . H7A H 1.0372 0.1848 0.8270 0.039 Uiso 1 1 calc R . . H7B H 1.0585 0.2027 0.7679 0.039 Uiso 1 1 calc R . . C8 C 1.0184(5) 0.1038(3) 0.7773(3) 0.0321(19) Uani 1 1 d . . . C9 C 0.9436(5) 0.0640(4) 0.8056(3) 0.047(2) Uani 1 1 d . . . H9A H 0.9491 0.0167 0.7967 0.070 Uiso 1 1 calc R . . H9B H 0.8817 0.0802 0.7950 0.070 Uiso 1 1 calc R . . H9C H 0.9521 0.0696 0.8433 0.070 Uiso 1 1 calc R . . C10 C 1.1142(5) 0.0788(4) 0.7929(3) 0.054(2) Uani 1 1 d . . . H10A H 1.1237 0.0842 0.8305 0.080 Uiso 1 1 calc R . . H10B H 1.1616 0.1045 0.7745 0.080 Uiso 1 1 calc R . . H10C H 1.1196 0.0316 0.7837 0.080 Uiso 1 1 calc R . . C11 C 0.9976(5) 0.0939(3) 0.7184(3) 0.0324(19) Uani 1 1 d . . . H11A H 0.9824 0.0463 0.7126 0.039 Uiso 1 1 calc R . . H11B H 0.9411 0.1200 0.7092 0.039 Uiso 1 1 calc R . . C12 C 1.1267(5) 0.0651(4) 0.6590(3) 0.0329(19) Uani 1 1 d . . . C13 C 1.1884(5) 0.0899(4) 0.6199(3) 0.0350(19) Uani 1 1 d . . . C14 C 1.2406(5) 0.0447(4) 0.5927(3) 0.040(2) Uani 1 1 d . . . H14 H 1.2815 0.0609 0.5669 0.048 Uiso 1 1 calc R . . C15 C 1.2363(6) -0.0227(4) 0.6010(3) 0.045(2) Uani 1 1 d . . . H15 H 1.2723 -0.0524 0.5808 0.054 Uiso 1 1 calc R . . C16 C 1.1786(6) -0.0469(4) 0.6395(3) 0.046(2) Uani 1 1 d . . . H16 H 1.1760 -0.0935 0.6459 0.055 Uiso 1 1 calc R . . C17 C 1.1246(5) -0.0041(3) 0.6688(3) 0.038(2) Uani 1 1 d . . . H17 H 1.0862 -0.0213 0.6954 0.046 Uiso 1 1 calc R . . C18 C 0.6936(5) 0.3294(3) 0.7627(3) 0.0321(19) Uani 1 1 d . . . H18A H 0.7204 0.3667 0.7428 0.038 Uiso 1 1 calc R . . H18B H 0.6772 0.3470 0.7973 0.038 Uiso 1 1 calc R . . C19 C 0.6024(5) 0.3077(4) 0.7347(3) 0.0353(19) Uani 1 1 d . . . C20 C 0.6209(5) 0.2976(4) 0.6769(3) 0.052(2) Uani 1 1 d . . . H20A H 0.5625 0.2856 0.6588 0.078 Uiso 1 1 calc R . . H20B H 0.6665 0.2617 0.6727 0.078 Uiso 1 1 calc R . . H20C H 0.6454 0.3390 0.6622 0.078 Uiso 1 1 calc R . . C21 C 0.5645(6) 0.2429(4) 0.7574(4) 0.062(3) Uani 1 1 d . . . H21A H 0.5108 0.2279 0.7364 0.093 Uiso 1 1 calc R . . H21B H 0.5452 0.2506 0.7933 0.093 Uiso 1 1 calc R . . H21C H 0.6133 0.2087 0.7571 0.093 Uiso 1 1 calc R . . C22 C 0.5312(5) 0.3635(4) 0.7408(4) 0.063(3) Uani 1 1 d . . . H22A H 0.5574 0.4053 0.7280 0.094 Uiso 1 1 calc R . . H22B H 0.5161 0.3683 0.7777 0.094 Uiso 1 1 calc R . . H22C H 0.4745 0.3525 0.7208 0.094 Uiso 1 1 calc R . . C23 C 1.2448(5) 0.1923(4) 0.5750(3) 0.036(2) Uani 1 1 d . . . H23A H 1.2101 0.2311 0.5608 0.044 Uiso 1 1 calc R . . H23B H 1.2561 0.1615 0.5457 0.044 Uiso 1 1 calc R . . C24 C 1.3391(5) 0.2168(4) 0.5959(3) 0.0350(19) Uani 1 1 d . . . C25 C 1.4068(5) 0.1601(4) 0.6061(3) 0.046(2) Uani 1 1 d . . . H25A H 1.4666 0.1781 0.6187 0.069 Uiso 1 1 calc R . . H25B H 1.4164 0.1353 0.5738 0.069 Uiso 1 1 calc R . . H25C H 1.3813 0.1301 0.6324 0.069 Uiso 1 1 calc R . . C26 C 1.3792(6) 0.2620(4) 0.5543(3) 0.056(2) Uani 1 1 d . . . H26A H 1.3386 0.3009 0.5494 0.083 Uiso 1 1 calc R . . H26B H 1.3832 0.2374 0.5215 0.083 Uiso 1 1 calc R . . H26C H 1.4416 0.2768 0.5653 0.083 Uiso 1 1 calc R . . C27 C 1.3268(6) 0.2564(4) 0.6446(3) 0.052(2) Uani 1 1 d . . . H27A H 1.3038 0.2272 0.6721 0.079 Uiso 1 1 calc R . . H27B H 1.2817 0.2922 0.6380 0.079 Uiso 1 1 calc R . . H27C H 1.3868 0.2756 0.6555 0.079 Uiso 1 1 calc R . . O1 O 0.9369(3) 0.3687(2) 0.76654(18) 0.0351(13) Uani 1 1 d . . . P1 P 1.00869(14) 0.40186(9) 0.80073(7) 0.0294(5) Uani 1 1 d . . . P2 P 0.95998(13) 0.36353(9) 0.58663(7) 0.0261(5) Uani 1 1 d . . . P3 P 0.85343(13) 0.18144(9) 0.58728(7) 0.0271(5) Uani 1 1 d . . . C31 C 0.9628(5) 0.4229(3) 0.8633(3) 0.0266(17) Uani 1 1 d . . . C32 C 0.9830(5) 0.4833(3) 0.8878(3) 0.036(2) Uani 1 1 d . . . H32 H 1.0236 0.5143 0.8718 0.043 Uiso 1 1 calc R . . C33 C 0.9449(6) 0.4983(4) 0.9347(3) 0.043(2) Uani 1 1 d . . . H33 H 0.9591 0.5396 0.9511 0.052 Uiso 1 1 calc R . . C34 C 0.8866(6) 0.4543(4) 0.9582(3) 0.043(2) Uani 1 1 d . . . H34 H 0.8603 0.4651 0.9908 0.051 Uiso 1 1 calc R . . C35 C 0.8659(6) 0.3947(4) 0.9349(3) 0.046(2) Uani 1 1 d . . . H35 H 0.8255 0.3640 0.9514 0.055 Uiso 1 1 calc R . . C36 C 0.9034(5) 0.3790(3) 0.8878(3) 0.036(2) Uani 1 1 d . . . H36 H 0.8885 0.3376 0.8717 0.043 Uiso 1 1 calc R . . C37 C 1.1104(5) 0.3501(3) 0.8124(3) 0.0313(19) Uani 1 1 d . . . C38 C 1.1700(5) 0.3369(4) 0.7716(3) 0.041(2) Uani 1 1 d . . . H38 H 1.1576 0.3552 0.7381 0.049 Uiso 1 1 calc R . . C39 C 1.2474(6) 0.2972(4) 0.7799(3) 0.046(2) Uani 1 1 d . . . H39 H 1.2883 0.2885 0.7520 0.055 Uiso 1 1 calc R . . C40 C 1.2656(6) 0.2701(4) 0.8277(3) 0.045(2) Uani 1 1 d . . . H40 H 1.3189 0.2427 0.8330 0.054 Uiso 1 1 calc R . . C41 C 1.2074(6) 0.2824(4) 0.8676(3) 0.045(2) Uani 1 1 d . . . H41 H 1.2201 0.2633 0.9008 0.054 Uiso 1 1 calc R . . C42 C 1.1303(6) 0.3224(4) 0.8605(3) 0.041(2) Uani 1 1 d . . . H42 H 1.0906 0.3311 0.8889 0.049 Uiso 1 1 calc R . . C43 C 1.0476(5) 0.4780(3) 0.7713(3) 0.0287(18) Uani 1 1 d . . . C44 C 0.9875(5) 0.5104(3) 0.7366(3) 0.0300(18) Uani 1 1 d . . . H44 H 0.9303 0.4903 0.7259 0.036 Uiso 1 1 calc R . . C45 C 1.0128(6) 0.5728(4) 0.7179(3) 0.042(2) Uani 1 1 d . . . H45 H 0.9727 0.5955 0.6940 0.051 Uiso 1 1 calc R . . C46 C 1.0952(5) 0.6019(4) 0.7337(3) 0.037(2) Uani 1 1 d . . . H46 H 1.1107 0.6450 0.7213 0.044 Uiso 1 1 calc R . . C47 C 1.1542(5) 0.5701(4) 0.7665(3) 0.039(2) Uani 1 1 d . . . H47 H 1.2116 0.5904 0.7764 0.047 Uiso 1 1 calc R . . C48 C 1.1315(5) 0.5073(4) 0.7861(3) 0.036(2) Uani 1 1 d . . . H48 H 1.1732 0.4849 0.8093 0.044 Uiso 1 1 calc R . . C49 C 0.8940(5) 0.4383(3) 0.6053(3) 0.0267(17) Uani 1 1 d . . . C50 C 0.8163(5) 0.4311(3) 0.6362(3) 0.0338(19) Uani 1 1 d . . . H50 H 0.7985 0.3880 0.6477 0.041 Uiso 1 1 calc R . . C51 C 0.7644(5) 0.4860(4) 0.6504(3) 0.044(2) Uani 1 1 d . . . H51 H 0.7110 0.4806 0.6713 0.053 Uiso 1 1 calc R . . C52 C 0.7901(6) 0.5480(4) 0.6344(3) 0.044(2) Uani 1 1 d . . . H52 H 0.7550 0.5858 0.6446 0.053 Uiso 1 1 calc R . . C53 C 0.8662(5) 0.5560(4) 0.6036(3) 0.037(2) Uani 1 1 d . . . H53 H 0.8828 0.5992 0.5919 0.044 Uiso 1 1 calc R . . C54 C 0.9190(5) 0.5016(3) 0.5895(3) 0.0318(19) Uani 1 1 d . . . H54 H 0.9727 0.5076 0.5689 0.038 Uiso 1 1 calc R . . C55 C 1.0795(5) 0.3968(3) 0.5906(3) 0.0266(17) Uani 1 1 d . . . C56 C 1.1368(5) 0.4044(4) 0.5481(3) 0.041(2) Uani 1 1 d . . . H56 H 1.1152 0.3925 0.5142 0.049 Uiso 1 1 calc R . . C57 C 1.2264(6) 0.4297(4) 0.5558(3) 0.051(2) Uani 1 1 d . . . H57 H 1.2654 0.4349 0.5265 0.061 Uiso 1 1 calc R . . C58 C 1.2600(6) 0.4472(4) 0.6038(3) 0.048(2) Uani 1 1 d . . . H58 H 1.3215 0.4642 0.6083 0.057 Uiso 1 1 calc R . . C59 C 1.2030(6) 0.4398(4) 0.6450(3) 0.043(2) Uani 1 1 d . . . H59 H 1.2247 0.4523 0.6788 0.052 Uiso 1 1 calc R . . C60 C 1.1143(5) 0.4143(3) 0.6389(3) 0.0333(19) Uani 1 1 d . . . H60 H 1.0765 0.4086 0.6685 0.040 Uiso 1 1 calc R . . C61 C 0.9385(6) 0.3607(4) 0.5162(3) 0.037(2) Uani 1 1 d . . . C62 C 0.8791(6) 0.4037(4) 0.4888(3) 0.053(3) Uani 1 1 d . . . H62 H 0.8467 0.4378 0.5067 0.064 Uiso 1 1 calc R . . C63 C 0.8674(9) 0.3968(5) 0.4358(4) 0.084(4) Uani 1 1 d . . . H63 H 0.8268 0.4265 0.4176 0.100 Uiso 1 1 calc R . . C64 C 0.9111(10) 0.3500(6) 0.4096(4) 0.091(5) Uani 1 1 d . . . H64 H 0.9026 0.3472 0.3729 0.110 Uiso 1 1 calc R . . C65 C 0.9683(8) 0.3055(5) 0.4348(4) 0.076(3) Uani 1 1 d . . . H65 H 0.9979 0.2711 0.4158 0.091 Uiso 1 1 calc R . . C66 C 0.9830(6) 0.3107(4) 0.4887(3) 0.051(2) Uani 1 1 d . . . H66 H 1.0233 0.2803 0.5063 0.062 Uiso 1 1 calc R . . C67 C 0.9191(5) 0.1433(3) 0.5343(3) 0.0318(19) Uani 1 1 d . . . C68 C 0.8990(6) 0.1575(4) 0.4825(3) 0.041(2) Uani 1 1 d . . . H68 H 0.8452 0.1831 0.4738 0.049 Uiso 1 1 calc R . . C69 C 0.9562(6) 0.1350(4) 0.4432(3) 0.051(2) Uani 1 1 d . . . H69 H 0.9429 0.1466 0.4080 0.061 Uiso 1 1 calc R . . C70 C 1.0316(6) 0.0961(4) 0.4554(3) 0.051(2) Uani 1 1 d . . . H70 H 1.0709 0.0804 0.4287 0.061 Uiso 1 1 calc R . . C71 C 1.0507(6) 0.0795(4) 0.5068(3) 0.048(2) Uani 1 1 d . . . H71 H 1.1023 0.0517 0.5152 0.057 Uiso 1 1 calc R . . C72 C 0.9948(5) 0.1034(4) 0.5462(3) 0.038(2) Uani 1 1 d . . . H72 H 1.0088 0.0923 0.5814 0.046 Uiso 1 1 calc R . . C73 C 0.7460(5) 0.2062(3) 0.5528(3) 0.0307(18) Uani 1 1 d . . . C74 C 0.6838(5) 0.1580(4) 0.5330(3) 0.039(2) Uani 1 1 d . . . H74 H 0.6940 0.1122 0.5407 0.047 Uiso 1 1 calc R . . C75 C 0.6084(5) 0.1764(5) 0.5026(3) 0.048(2) Uani 1 1 d . . . H75 H 0.5668 0.1433 0.4897 0.057 Uiso 1 1 calc R . . C76 C 0.5925(6) 0.2420(5) 0.4907(3) 0.049(2) Uani 1 1 d . . . H76 H 0.5406 0.2541 0.4692 0.058 Uiso 1 1 calc R . . C77 C 0.6523(5) 0.2910(4) 0.5102(3) 0.044(2) Uani 1 1 d . . . H77 H 0.6416 0.3369 0.5029 0.053 Uiso 1 1 calc R . . C78 C 0.7271(5) 0.2710(4) 0.5402(3) 0.038(2) Uani 1 1 d . . . H78 H 0.7685 0.3043 0.5532 0.045 Uiso 1 1 calc R . . C79 C 0.8111(5) 0.1094(3) 0.6250(3) 0.0284(18) Uani 1 1 d . . . C80 C 0.8243(5) 0.0431(4) 0.6113(3) 0.041(2) Uani 1 1 d . . . H80 H 0.8562 0.0322 0.5804 0.049 Uiso 1 1 calc R . . C81 C 0.7907(6) -0.0069(4) 0.6429(3) 0.048(2) Uani 1 1 d . . . H81 H 0.8014 -0.0521 0.6337 0.057 Uiso 1 1 calc R . . C82 C 0.7423(5) 0.0070(4) 0.6870(3) 0.038(2) Uani 1 1 d . . . H82 H 0.7195 -0.0279 0.7082 0.046 Uiso 1 1 calc R . . C83 C 0.7276(5) 0.0724(4) 0.6998(3) 0.042(2) Uani 1 1 d . . . H83 H 0.6927 0.0830 0.7297 0.050 Uiso 1 1 calc R . . C84 C 0.7627(5) 0.1228(4) 0.6697(3) 0.0346(19) Uani 1 1 d . . . H84 H 0.7535 0.1678 0.6799 0.042 Uiso 1 1 calc R . . C91 C 0.5517(13) 0.4288(8) 0.5874(6) 0.056(5) Uani 0.50 1 d P . . C92 C 0.5315(8) 0.4633(6) 0.5447(5) 0.086(4) Uani 1 1 d . . . C93 C 0.5569(8) 0.5260(6) 0.5378(5) 0.088(4) Uani 1 1 d . . . H93 H 0.5961 0.5466 0.5633 0.106 Uiso 1 1 calc R . . C94 C 0.4718(9) 0.4373(6) 0.5057(6) 0.095(4) Uani 1 1 d . . . H94 H 0.4502 0.3928 0.5090 0.114 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 0.02968(17) 0.01896(15) 0.02356(17) -0.00014(13) 0.00231(12) -0.00040(14) Sn1 0.0274(3) 0.0214(3) 0.0229(3) -0.0008(2) 0.0015(2) -0.0001(2) Sn2 0.0268(3) 0.0258(3) 0.0350(3) 0.0026(2) 0.0038(2) 0.0026(2) N1 0.028(3) 0.028(4) 0.028(4) -0.005(3) 0.004(3) 0.001(3) N2 0.037(4) 0.022(3) 0.030(4) -0.001(3) 0.000(3) 0.000(3) N3 0.021(3) 0.033(4) 0.027(4) 0.001(3) 0.000(3) -0.003(3) N4 0.030(4) 0.029(4) 0.036(4) 0.004(3) 0.002(3) 0.004(3) C1 0.043(5) 0.021(4) 0.029(5) -0.006(3) -0.003(4) -0.011(4) C2 0.039(5) 0.016(4) 0.028(5) 0.000(3) -0.001(4) -0.010(3) C3 0.048(5) 0.023(4) 0.041(6) -0.009(4) 0.005(4) -0.012(4) C4 0.073(7) 0.039(5) 0.030(5) -0.004(4) 0.003(5) -0.025(5) C5 0.065(7) 0.045(5) 0.039(6) -0.006(5) 0.025(5) -0.025(5) C6 0.041(5) 0.044(5) 0.040(5) -0.010(4) 0.017(4) -0.008(4) C7 0.032(5) 0.034(4) 0.032(5) 0.005(4) 0.002(4) -0.005(4) C8 0.033(5) 0.024(4) 0.039(5) 0.007(4) -0.002(4) 0.007(4) C9 0.061(6) 0.031(5) 0.049(6) 0.004(4) 0.017(5) -0.001(4) C10 0.056(6) 0.060(6) 0.045(6) 0.006(5) -0.003(5) 0.012(5) C11 0.031(5) 0.027(4) 0.039(5) 0.002(4) 0.003(4) 0.004(4) C12 0.035(5) 0.038(5) 0.025(5) -0.005(4) -0.009(4) 0.005(4) C13 0.029(5) 0.038(5) 0.038(5) -0.005(4) -0.004(4) 0.005(4) C14 0.043(5) 0.044(5) 0.033(5) -0.003(4) 0.002(4) 0.005(4) C15 0.054(6) 0.038(5) 0.043(6) -0.012(4) -0.007(5) 0.014(4) C16 0.058(6) 0.030(5) 0.049(6) -0.005(4) -0.007(5) 0.004(4) C17 0.047(5) 0.027(4) 0.042(5) 0.000(4) 0.006(4) 0.000(4) C18 0.034(5) 0.023(4) 0.039(5) -0.007(4) 0.013(4) -0.003(4) C19 0.021(4) 0.034(5) 0.052(6) 0.000(4) 0.004(4) 0.003(4) C20 0.033(5) 0.058(6) 0.064(7) -0.001(5) -0.006(4) -0.009(4) C21 0.042(5) 0.055(6) 0.089(8) 0.015(5) -0.008(5) -0.020(5) C22 0.038(5) 0.045(6) 0.105(8) -0.009(5) 0.004(5) 0.009(5) C23 0.036(5) 0.039(5) 0.034(5) 0.001(4) 0.009(4) 0.010(4) C24 0.036(5) 0.038(5) 0.031(5) 0.007(4) 0.003(4) 0.004(4) C25 0.035(5) 0.047(5) 0.056(6) 0.004(4) 0.002(4) -0.007(4) C26 0.045(5) 0.054(6) 0.068(7) 0.019(5) 0.019(5) 0.008(5) C27 0.046(5) 0.054(6) 0.058(6) -0.012(5) 0.005(4) -0.007(5) O1 0.045(3) 0.029(3) 0.031(3) -0.006(2) -0.003(3) -0.001(2) P1 0.0380(13) 0.0243(11) 0.0258(12) -0.0006(9) -0.0004(9) -0.0003(9) P2 0.0340(12) 0.0204(10) 0.0238(11) 0.0011(8) 0.0009(9) -0.0025(9) P3 0.0311(12) 0.0222(10) 0.0281(12) -0.0010(9) 0.0002(9) -0.0016(9) C31 0.033(4) 0.021(4) 0.026(4) 0.001(3) -0.004(3) 0.002(3) C32 0.044(5) 0.027(4) 0.037(5) 0.000(4) 0.007(4) -0.004(4) C33 0.060(6) 0.033(5) 0.036(5) -0.014(4) 0.010(4) -0.005(4) C34 0.059(6) 0.042(5) 0.028(5) -0.003(4) 0.009(4) 0.006(5) C35 0.061(6) 0.035(5) 0.042(6) 0.002(4) 0.010(5) -0.012(4) C36 0.049(5) 0.023(4) 0.035(5) -0.006(4) -0.003(4) -0.009(4) C37 0.032(5) 0.025(4) 0.037(5) -0.006(4) -0.004(4) 0.003(4) C38 0.050(6) 0.044(5) 0.028(5) 0.003(4) -0.002(4) 0.011(4) C39 0.059(6) 0.042(5) 0.037(6) -0.009(4) 0.003(4) 0.024(5) C40 0.050(5) 0.039(5) 0.046(6) 0.002(5) -0.008(5) 0.011(4) C41 0.061(6) 0.029(5) 0.045(6) 0.007(4) -0.008(5) 0.004(4) C42 0.050(6) 0.035(5) 0.038(5) -0.003(4) 0.000(4) -0.003(4) C43 0.031(5) 0.029(4) 0.025(5) -0.008(3) 0.000(4) 0.008(4) C44 0.036(5) 0.028(4) 0.026(5) 0.001(3) -0.002(4) 0.001(4) C45 0.055(6) 0.040(5) 0.032(5) 0.013(4) 0.002(4) 0.012(4) C46 0.048(6) 0.030(4) 0.032(5) 0.003(4) 0.004(4) -0.011(4) C47 0.033(5) 0.046(5) 0.038(5) 0.005(4) 0.011(4) -0.008(4) C48 0.031(5) 0.049(5) 0.029(5) 0.003(4) -0.003(4) 0.005(4) C49 0.030(5) 0.023(4) 0.027(5) 0.000(3) -0.006(4) 0.003(3) C50 0.039(5) 0.023(4) 0.040(5) 0.010(4) 0.000(4) 0.001(4) C51 0.036(5) 0.038(5) 0.058(6) 0.013(4) 0.012(4) 0.006(4) C52 0.046(6) 0.034(5) 0.054(6) 0.011(4) 0.007(5) 0.010(4) C53 0.042(5) 0.023(4) 0.045(5) 0.007(4) 0.005(4) -0.003(4) C54 0.026(5) 0.034(5) 0.035(5) 0.007(4) 0.000(4) 0.005(4) C55 0.037(5) 0.018(4) 0.025(5) 0.002(3) -0.002(4) 0.007(3) C56 0.045(5) 0.037(5) 0.041(5) 0.000(4) 0.004(4) -0.014(4) C57 0.048(6) 0.048(5) 0.058(7) -0.002(5) 0.027(5) -0.019(5) C58 0.031(5) 0.053(6) 0.059(7) -0.003(5) -0.002(5) -0.021(4) C59 0.043(6) 0.047(5) 0.038(6) 0.003(4) -0.007(4) -0.001(4) C60 0.029(5) 0.037(5) 0.033(5) 0.004(4) 0.001(4) 0.001(4) C61 0.055(6) 0.039(5) 0.017(5) 0.004(4) 0.003(4) -0.024(4) C62 0.077(7) 0.042(5) 0.039(6) 0.009(4) -0.025(5) -0.019(5) C63 0.150(12) 0.061(7) 0.039(7) 0.018(6) -0.042(7) -0.048(8) C64 0.175(13) 0.077(8) 0.021(6) 0.013(6) -0.012(7) -0.098(9) C65 0.124(10) 0.072(8) 0.031(6) -0.011(5) 0.025(6) -0.049(7) C66 0.064(6) 0.058(6) 0.032(6) -0.008(5) 0.008(5) -0.023(5) C67 0.037(5) 0.028(4) 0.031(5) 0.002(4) -0.008(4) -0.004(4) C68 0.049(5) 0.036(5) 0.038(5) 0.001(4) 0.002(4) 0.008(4) C69 0.068(7) 0.051(6) 0.034(6) -0.007(4) 0.010(5) 0.004(5) C70 0.059(6) 0.053(6) 0.041(6) -0.014(5) 0.012(5) 0.012(5) C71 0.047(6) 0.044(5) 0.053(6) -0.011(5) 0.010(5) 0.009(4) C72 0.041(5) 0.036(5) 0.038(5) -0.013(4) -0.004(4) -0.002(4) C73 0.034(5) 0.028(4) 0.030(5) 0.004(4) 0.006(4) -0.005(4) C74 0.037(5) 0.045(5) 0.036(5) 0.008(4) -0.010(4) -0.005(4) C75 0.035(5) 0.072(7) 0.036(5) 0.013(5) -0.003(4) -0.019(5) C76 0.036(5) 0.071(7) 0.039(5) 0.008(5) 0.004(4) 0.004(5) C77 0.045(6) 0.048(5) 0.040(5) 0.007(4) 0.000(4) 0.016(5) C78 0.043(5) 0.032(5) 0.038(5) -0.002(4) -0.006(4) 0.003(4) C79 0.023(4) 0.025(4) 0.037(5) 0.000(3) 0.000(4) -0.002(3) C80 0.056(6) 0.031(5) 0.035(5) -0.001(4) 0.000(4) 0.000(4) C81 0.050(6) 0.024(5) 0.069(7) 0.012(4) 0.010(5) 0.009(4) C82 0.042(5) 0.028(5) 0.045(6) 0.012(4) 0.000(4) -0.004(4) C83 0.039(5) 0.039(5) 0.048(6) 0.007(4) 0.007(4) -0.009(4) C84 0.032(5) 0.031(5) 0.041(5) -0.002(4) 0.004(4) -0.001(4) C91 0.104(16) 0.044(11) 0.020(10) 0.014(8) -0.022(10) -0.001(10) C92 0.101(10) 0.063(8) 0.095(10) -0.028(7) 0.024(8) -0.031(7) C93 0.122(11) 0.068(8) 0.075(9) -0.019(7) 0.032(8) -0.025(8) C94 0.108(10) 0.062(8) 0.117(12) -0.008(8) 0.032(9) -0.030(7) _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 P3 2.2700(19) . ? Pt1 P2 2.2895(19) . ? Pt1 Sn1 2.5735(9) . ? Pt1 Sn2 2.5868(8) . ? Sn1 N1 2.062(5) . ? Sn1 N2 2.067(6) . ? Sn1 O1 2.270(4) . ? Sn2 N3 2.062(5) . ? Sn2 N4 2.067(6) . ? N1 C1 1.396(8) . ? N1 C18 1.465(8) . ? N2 C2 1.401(9) . ? N2 C7 1.460(8) . ? N3 C12 1.382(8) . ? N3 C11 1.472(8) . ? N4 C13 1.387(9) . ? N4 C23 1.462(8) . ? C1 C6 1.391(10) . ? C1 C2 1.419(10) . ? C2 C3 1.384(9) . ? C3 C4 1.384(10) . ? C4 C5 1.363(11) . ? C5 C6 1.385(11) . ? C7 C8 1.547(9) . ? C8 C10 1.509(10) . ? C8 C9 1.532(9) . ? C8 C11 1.551(9) . ? C12 C17 1.410(9) . ? C12 C13 1.438(10) . ? C13 C14 1.376(10) . ? C14 C15 1.370(10) . ? C15 C16 1.390(10) . ? C16 C17 1.387(10) . ? C18 C19 1.542(9) . ? C19 C22 1.524(10) . ? C19 C20 1.527(10) . ? C19 C21 1.529(10) . ? C23 C24 1.527(10) . ? C24 C27 1.494(10) . ? C24 C25 1.515(9) . ? C24 C26 1.522(10) . ? O1 P1 1.497(5) . ? P1 C43 1.798(7) . ? P1 C31 1.798(7) . ? P1 C37 1.811(7) . ? P2 C61 1.832(7) . ? P2 C55 1.840(7) . ? P2 C49 1.841(7) . ? P3 C73 1.832(7) . ? P3 C67 1.836(8) . ? P3 C79 1.849(7) . ? C31 C36 1.383(9) . ? C31 C32 1.394(9) . ? C32 C33 1.366(9) . ? C33 C34 1.363(10) . ? C34 C35 1.369(10) . ? C35 C36 1.371(10) . ? C37 C42 1.380(10) . ? C37 C38 1.389(10) . ? C38 C39 1.378(10) . ? C39 C40 1.364(10) . ? C40 C41 1.357(10) . ? C41 C42 1.376(10) . ? C43 C48 1.386(9) . ? C43 C44 1.389(9) . ? C44 C45 1.392(9) . ? C45 C46 1.372(10) . ? C46 C47 1.344(10) . ? C47 C48 1.397(10) . ? C49 C54 1.382(9) . ? C49 C50 1.388(9) . ? C50 C51 1.381(9) . ? C51 C52 1.363(10) . ? C52 C53 1.369(10) . ? C53 C54 1.380(9) . ? C55 C60 1.375(9) . ? C55 C56 1.386(10) . ? C56 C57 1.391(10) . ? C57 C58 1.363(10) . ? C58 C59 1.359(10) . ? C59 C60 1.377(10) . ? C61 C66 1.388(10) . ? C61 C62 1.395(10) . ? C62 C63 1.375(11) . ? C63 C64 1.321(15) . ? C64 C65 1.367(14) . ? C65 C66 1.401(11) . ? C67 C72 1.378(9) . ? C67 C68 1.386(10) . ? C68 C69 1.388(10) . ? C69 C70 1.366(11) . ? C70 C71 1.385(11) . ? C71 C72 1.386(10) . ? C73 C78 1.366(9) . ? C73 C74 1.404(9) . ? C74 C75 1.373(10) . ? C75 C76 1.369(11) . ? C76 C77 1.392(11) . ? C77 C78 1.370(10) . ? C79 C84 1.379(9) . ? C79 C80 1.390(9) . ? C80 C81 1.382(10) . ? C81 C82 1.367(10) . ? C82 C83 1.371(10) . ? C83 C84 1.373(9) . ? C91 C92 1.323(17) . ? C92 C93 1.322(13) . ? C92 C94 1.407(15) . ? C93 C94 1.394(15) 3_666 ? C94 C93 1.394(15) 3_666 ? 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 P3 Pt1 P2 120.56(7) . . ? P3 Pt1 Sn1 113.03(5) . . ? P2 Pt1 Sn1 117.12(5) . . ? P3 Pt1 Sn2 99.87(5) . . ? P2 Pt1 Sn2 108.57(5) . . ? Sn1 Pt1 Sn2 91.34(2) . . ? N1 Sn1 N2 79.9(2) . . ? N1 Sn1 O1 88.82(19) . . ? N2 Sn1 O1 95.21(19) . . ? N1 Sn1 Pt1 138.62(16) . . ? N2 Sn1 Pt1 127.28(16) . . ? O1 Sn1 Pt1 114.79(12) . . ? N3 Sn2 N4 78.6(2) . . ? N3 Sn2 Pt1 115.25(15) . . ? N4 Sn2 Pt1 135.31(16) . . ? C1 N1 C18 118.9(6) . . ? C1 N1 Sn1 113.1(5) . . ? C18 N1 Sn1 123.1(4) . . ? C2 N2 C7 120.8(6) . . ? C2 N2 Sn1 112.3(4) . . ? C7 N2 Sn1 124.7(4) . . ? C12 N3 C11 121.4(6) . . ? C12 N3 Sn2 115.5(5) . . ? C11 N3 Sn2 122.1(4) . . ? C13 N4 C23 122.5(6) . . ? C13 N4 Sn2 115.1(5) . . ? C23 N4 Sn2 122.2(4) . . ? C6 C1 N1 125.4(7) . . ? C6 C1 C2 118.4(7) . . ? N1 C1 C2 116.1(6) . . ? C3 C2 N2 124.8(7) . . ? C3 C2 C1 119.0(7) . . ? N2 C2 C1 116.2(6) . . ? C4 C3 C2 121.7(8) . . ? C5 C4 C3 119.2(8) . . ? C4 C5 C6 121.0(8) . . ? C5 C6 C1 120.8(8) . . ? N2 C7 C8 116.5(6) . . ? C10 C8 C9 110.1(6) . . ? C10 C8 C7 107.6(6) . . ? C9 C8 C7 112.0(6) . . ? C10 C8 C11 112.0(6) . . ? C9 C8 C11 105.8(6) . . ? C7 C8 C11 109.5(6) . . ? N3 C11 C8 117.1(6) . . ? N3 C12 C17 126.0(7) . . ? N3 C12 C13 115.2(6) . . ? C17 C12 C13 118.8(7) . . ? C14 C13 N4 126.6(7) . . ? C14 C13 C12 118.3(7) . . ? N4 C13 C12 115.1(6) . . ? C15 C14 C13 123.0(8) . . ? C14 C15 C16 119.0(7) . . ? C17 C16 C15 121.0(7) . . ? C16 C17 C12 119.9(7) . . ? N1 C18 C19 117.8(5) . . ? C22 C19 C20 109.0(7) . . ? C22 C19 C21 110.0(7) . . ? C20 C19 C21 109.1(7) . . ? C22 C19 C18 108.0(6) . . ? C20 C19 C18 109.3(6) . . ? C21 C19 C18 111.5(6) . . ? N4 C23 C24 116.2(6) . . ? C27 C24 C25 109.9(6) . . ? C27 C24 C26 108.8(7) . . ? C25 C24 C26 108.7(6) . . ? C27 C24 C23 110.4(6) . . ? C25 C24 C23 112.3(6) . . ? C26 C24 C23 106.7(6) . . ? P1 O1 Sn1 148.8(3) . . ? O1 P1 C43 110.2(3) . . ? O1 P1 C31 111.7(3) . . ? C43 P1 C31 107.4(3) . . ? O1 P1 C37 112.7(3) . . ? C43 P1 C37 107.6(3) . . ? C31 P1 C37 107.1(3) . . ? C61 P2 C55 101.8(3) . . ? C61 P2 C49 101.8(3) . . ? C55 P2 C49 99.9(3) . . ? C61 P2 Pt1 114.5(2) . . ? C55 P2 Pt1 118.6(2) . . ? C49 P2 Pt1 117.5(2) . . ? C73 P3 C67 101.1(3) . . ? C73 P3 C79 100.6(3) . . ? C67 P3 C79 103.9(3) . . ? C73 P3 Pt1 114.3(2) . . ? C67 P3 Pt1 115.0(2) . . ? C79 P3 Pt1 119.5(2) . . ? C36 C31 C32 118.2(7) . . ? C36 C31 P1 119.6(5) . . ? C32 C31 P1 122.1(6) . . ? C33 C32 C31 120.4(7) . . ? C34 C33 C32 120.5(7) . . ? C33 C34 C35 120.1(8) . . ? C34 C35 C36 120.1(7) . . ? C35 C36 C31 120.7(7) . . ? C42 C37 C38 118.5(7) . . ? C42 C37 P1 122.1(6) . . ? C38 C37 P1 119.4(6) . . ? C39 C38 C37 120.0(7) . . ? C40 C39 C38 120.6(8) . . ? C41 C40 C39 119.9(8) . . ? C40 C41 C42 120.5(8) . . ? C41 C42 C37 120.5(8) . . ? C48 C43 C44 120.2(7) . . ? C48 C43 P1 121.3(6) . . ? C44 C43 P1 118.2(6) . . ? C43 C44 C45 118.7(7) . . ? C46 C45 C44 120.6(7) . . ? C47 C46 C45 120.8(7) . . ? C46 C47 C48 120.4(7) . . ? C43 C48 C47 119.3(7) . . ? C54 C49 C50 118.6(7) . . ? C54 C49 P2 122.3(6) . . ? C50 C49 P2 119.1(5) . . ? C51 C50 C49 120.7(7) . . ? C52 C51 C50 119.8(8) . . ? C51 C52 C53 120.3(8) . . ? C52 C53 C54 120.4(7) . . ? C49 C54 C53 120.2(7) . . ? C60 C55 C56 118.2(7) . . ? C60 C55 P2 117.7(5) . . ? C56 C55 P2 124.2(6) . . ? C55 C56 C57 119.1(8) . . ? C58 C57 C56 122.2(8) . . ? C59 C58 C57 118.0(8) . . ? C58 C59 C60 121.2(8) . . ? C59 C60 C55 121.2(7) . . ? C66 C61 C62 118.2(8) . . ? C66 C61 P2 117.0(6) . . ? C62 C61 P2 124.7(7) . . ? C63 C62 C61 119.9(9) . . ? C64 C63 C62 121.8(11) . . ? C63 C64 C65 120.6(10) . . ? C64 C65 C66 119.8(10) . . ? C61 C66 C65 119.6(9) . . ? C72 C67 C68 118.7(7) . . ? C72 C67 P3 119.4(6) . . ? C68 C67 P3 121.7(6) . . ? C67 C68 C69 121.2(8) . . ? C70 C69 C68 119.6(8) . . ? C69 C70 C71 119.9(8) . . ? C70 C71 C72 120.4(8) . . ? C67 C72 C71 120.2(8) . . ? C78 C73 C74 116.6(7) . . ? C78 C73 P3 122.2(6) . . ? C74 C73 P3 120.8(5) . . ? C75 C74 C73 120.6(8) . . ? C76 C75 C74 120.8(8) . . ? C75 C76 C77 120.0(8) . . ? C78 C77 C76 117.8(8) . . ? C73 C78 C77 124.2(8) . . ? C84 C79 C80 118.1(7) . . ? C84 C79 P3 117.3(5) . . ? C80 C79 P3 124.6(6) . . ? C81 C80 C79 119.7(8) . . ? C82 C81 C80 121.7(7) . . ? C81 C82 C83 118.5(7) . . ? C82 C83 C84 120.6(8) . . ? C83 C84 C79 121.4(7) . . ? C91 C92 C93 123.5(15) . . ? C91 C92 C94 121.2(13) . . ? C93 C92 C94 115.0(12) . . ? C92 C93 C94 122.1(12) . 3_666 ? C93 C94 C92 122.9(11) 3_666 . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 23.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.237 _refine_diff_density_min -0.728 _refine_diff_density_rms 0.120 data_complex-4 _database_code_depnum_ccdc_archive 'CCDC 691306' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C69.50 H111.50 N8 O3.50 Pt Sn4' _chemical_formula_weight 1785.02 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' Sn Sn -0.6537 1.4246 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 18.774(4) _cell_length_b 23.260(4) _cell_length_c 23.372(4) _cell_angle_alpha 88.524(4) _cell_angle_beta 66.663(4) _cell_angle_gamma 68.792(4) _cell_volume 8654(3) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 900 _cell_measurement_theta_min 1 _cell_measurement_theta_max 22.5 _exptl_crystal_description 'transparent plates' _exptl_crystal_colour brown _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.370 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3562 _exptl_absorpt_coefficient_mu 2.791 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6796 _exptl_absorpt_correction_T_max 0.9210 _exptl_absorpt_process_details ; Corrections were done with the SADABS program, utilizing the none merged raw data obtained from the integration process. Integration and final cell refinement were done with SAINT. SADABS reports ratio of Tmin/Tmax = 0.766601 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'Omega and Phi scans' _diffrn_detector_area_resol_mean 80 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 60638 _diffrn_reflns_av_R_equivalents 0.1166 _diffrn_reflns_av_sigmaI/netI 0.1652 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 0.95 _diffrn_reflns_theta_max 23.50 _reflns_number_total 25577 _reflns_number_gt 14195 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker AXS, 2000)' _computing_cell_refinement 'SAINT (Bruker AXS, 2000)' _computing_data_reduction 'SAINT,SADABS (Bruker AXS, 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; ORTEP3,L.J. Farrugia, J. Appl. Cryst. (1997) 30, 565 ; _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1114P)^2^+6.7156P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 25577 _refine_ls_number_parameters 1543 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1479 _refine_ls_R_factor_gt 0.0741 _refine_ls_wR_factor_ref 0.2333 _refine_ls_wR_factor_gt 0.1962 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1A Pt 0.33859(4) 0.82407(3) 0.51980(3) 0.02286(18) Uani 1 1 d . . . Sn1A Sn 0.42787(8) 0.76371(6) 0.41250(6) 0.0264(3) Uani 1 1 d . . . Sn2A Sn 0.44550(7) 0.80028(6) 0.56407(6) 0.0257(3) Uani 1 1 d . . . Sn3A Sn 0.22149(7) 0.78632(6) 0.56601(6) 0.0251(3) Uani 1 1 d . . . Sn4A Sn 0.25810(8) 0.93658(6) 0.52423(6) 0.0259(3) Uani 1 1 d . . . N1A N 0.4193(10) 0.7251(7) 0.3399(7) 0.034(4) Uani 1 1 d . . . N2A N 0.5209(9) 0.6777(7) 0.3955(7) 0.029(4) Uani 1 1 d . . . N3A N 0.5724(9) 0.7629(7) 0.5139(7) 0.030(4) Uani 1 1 d . . . N4A N 0.4790(9) 0.8322(7) 0.6271(7) 0.027(4) Uani 1 1 d . . . N5A N 0.1909(9) 0.7088(6) 0.5693(7) 0.027(4) Uani 1 1 d . . . N6A N 0.1045(9) 0.8297(7) 0.5686(7) 0.028(4) Uani 1 1 d . . . N7A N 0.1367(9) 0.9885(7) 0.5825(7) 0.028(4) Uani 1 1 d . . . N8A N 0.2475(8) 1.0171(7) 0.4864(7) 0.026(4) Uani 1 1 d . . . O1A O 0.5129(8) 0.8113(6) 0.3352(6) 0.038(3) Uani 1 1 d . . . O2A O 0.4426(8) 0.7149(6) 0.6266(6) 0.039(3) Uani 1 1 d . . . O3A O 0.1778(8) 0.7905(7) 0.6778(6) 0.048(4) Uani 1 1 d . . . C1A C 0.4798(11) 0.6637(8) 0.3161(9) 0.029(5) Uani 1 1 d . . . C2A C 0.5339(10) 0.6377(9) 0.3466(9) 0.032(5) Uani 1 1 d . . . C3A C 0.5903(12) 0.5787(8) 0.3268(9) 0.035(5) Uani 1 1 d . . . H3A H 0.6269 0.5615 0.3469 0.042 Uiso 1 1 calc R . . C4A C 0.5963(13) 0.5425(11) 0.2779(11) 0.053(6) Uani 1 1 d . . . H4A H 0.6346 0.5003 0.2664 0.063 Uiso 1 1 calc R . . C5A C 0.5462(13) 0.5678(10) 0.2451(11) 0.052(6) Uani 1 1 d . . . H5A H 0.5524 0.5447 0.2093 0.062 Uiso 1 1 calc R . . C6A C 0.4899(12) 0.6253(9) 0.2664(9) 0.038(5) Uani 1 1 d . . . H6A H 0.4533 0.6417 0.2460 0.046 Uiso 1 1 calc R . . C7A C 0.5622(11) 0.6551(8) 0.4393(10) 0.032(5) Uani 1 1 d . . . H7C H 0.5801 0.6092 0.4361 0.039 Uiso 1 1 calc R . . H7D H 0.5201 0.6727 0.4829 0.039 Uiso 1 1 calc R . . C8A C 0.6396(11) 0.6715(8) 0.4278(9) 0.032(5) Uani 1 1 d . . . C9A C 0.6828(13) 0.6300(8) 0.4675(11) 0.046(6) Uani 1 1 d . . . H9C H 0.6944 0.5863 0.4560 0.069 Uiso 1 1 calc . . . H9D H 0.6455 0.6428 0.5124 0.069 Uiso 1 1 calc . . . H9E H 0.7356 0.6349 0.4592 0.069 Uiso 1 1 calc . . . C10A C 0.7002(12) 0.6558(10) 0.3582(11) 0.048(6) Uani 1 1 d . . . H10C H 0.6701 0.6768 0.3329 0.072 Uiso 1 1 calc . . . H10D H 0.7235 0.6107 0.3457 0.072 Uiso 1 1 calc . . . H10E H 0.7459 0.6699 0.3515 0.072 Uiso 1 1 calc . . . C11A C 0.6154(11) 0.7403(8) 0.4499(9) 0.031(5) Uani 1 1 d . . . H11C H 0.6677 0.7483 0.4341 0.037 Uiso 1 1 calc R . . H11D H 0.5807 0.7657 0.4287 0.037 Uiso 1 1 calc R . . C12A C 0.6152(10) 0.7749(8) 0.5467(9) 0.026(4) Uani 1 1 d . . . C13A C 0.5646(11) 0.8110(8) 0.6079(9) 0.030(5) Uani 1 1 d . . . C14A C 0.6043(11) 0.8232(8) 0.6420(9) 0.031(5) Uani 1 1 d . . . H14A H 0.5713 0.8463 0.6829 0.037 Uiso 1 1 calc R . . C15A C 0.6914(13) 0.8025(10) 0.6183(11) 0.045(6) Uani 1 1 d . . . H15A H 0.7171 0.8134 0.6418 0.054 Uiso 1 1 calc R . . C16A C 0.7400(13) 0.7660(9) 0.5604(10) 0.038(5) Uani 1 1 d . . . H16A H 0.7995 0.7489 0.5457 0.046 Uiso 1 1 calc R . . C17A C 0.7038(11) 0.7541(8) 0.5238(10) 0.037(5) Uani 1 1 d . . . H17A H 0.7384 0.7317 0.4828 0.045 Uiso 1 1 calc R . . C18A C 0.3695(11) 0.7609(9) 0.3063(8) 0.036(5) Uani 1 1 d . . . H18C H 0.3986 0.7420 0.2616 0.043 Uiso 1 1 calc R . . H18D H 0.3682 0.8038 0.3077 0.043 Uiso 1 1 calc R . . C19A C 0.2792(13) 0.7646(10) 0.3317(9) 0.040(5) Uani 1 1 d . . . C20A C 0.2408(15) 0.8063(12) 0.2934(12) 0.062(7) Uani 1 1 d . . . H20C H 0.1841 0.8074 0.3047 0.093 Uiso 1 1 calc . . . H20D H 0.2752 0.7904 0.2487 0.093 Uiso 1 1 calc . . . H20E H 0.2376 0.8484 0.3018 0.093 Uiso 1 1 calc . . . C21A C 0.2746(13) 0.7012(11) 0.3241(11) 0.058(7) Uani 1 1 d . . . H21C H 0.2975 0.6741 0.3506 0.087 Uiso 1 1 calc . . . H21D H 0.3075 0.6822 0.2800 0.087 Uiso 1 1 calc . . . H21E H 0.2160 0.7065 0.3367 0.087 Uiso 1 1 calc . . . C22A C 0.2313(13) 0.7927(11) 0.3993(11) 0.052(6) Uani 1 1 d . . . H22C H 0.2424 0.8296 0.4056 0.079 Uiso 1 1 calc . . . H22D H 0.2489 0.7622 0.4256 0.079 Uiso 1 1 calc . . . H22E H 0.1710 0.8048 0.4111 0.079 Uiso 1 1 calc . . . C23A C 0.4203(11) 0.8558(8) 0.6914(8) 0.029(5) Uani 1 1 d . . . H23C H 0.4513 0.8440 0.7184 0.035 Uiso 1 1 calc R . . H23D H 0.3795 0.8353 0.7036 0.035 Uiso 1 1 calc R . . C24A C 0.3710(11) 0.9269(8) 0.7052(9) 0.033(5) Uani 1 1 d . . . C25A C 0.3104(14) 0.9419(10) 0.7747(10) 0.056(7) Uani 1 1 d . . . H25C H 0.2784 0.9869 0.7856 0.085 Uiso 1 1 calc . . . H25D H 0.3423 0.9278 0.8005 0.085 Uiso 1 1 calc . . . H25E H 0.2717 0.9205 0.7827 0.085 Uiso 1 1 calc . . . C26A C 0.4347(14) 0.9607(10) 0.6929(11) 0.056(7) Uani 1 1 d . . . H26C H 0.4772 0.9478 0.6494 0.084 Uiso 1 1 calc . . . H26D H 0.4620 0.9492 0.7218 0.084 Uiso 1 1 calc . . . H26E H 0.4040 1.0059 0.6998 0.084 Uiso 1 1 calc . . . C27A C 0.3209(13) 0.9492(10) 0.6667(10) 0.048(6) Uani 1 1 d . . . H27C H 0.2784 0.9309 0.6778 0.073 Uiso 1 1 calc . . . H27D H 0.3584 0.9365 0.6219 0.073 Uiso 1 1 calc . . . H27E H 0.2932 0.9947 0.6751 0.073 Uiso 1 1 calc . . . C28A C 0.1085(11) 0.7252(7) 0.5765(8) 0.020(4) Uani 1 1 d . . . C29A C 0.0617(11) 0.7893(8) 0.5756(8) 0.027(4) Uani 1 1 d . . . C30A C -0.0190(11) 0.8069(9) 0.5814(9) 0.035(5) Uani 1 1 d . . . H30A H -0.0502 0.8493 0.5811 0.041 Uiso 1 1 calc R . . C31A C -0.0559(13) 0.7641(10) 0.5876(10) 0.043(6) Uani 1 1 d . . . H31A H -0.1111 0.7772 0.5896 0.052 Uiso 1 1 calc R . . C32A C -0.0145(12) 0.7036(9) 0.5910(9) 0.039(5) Uani 1 1 d . . . H32A H -0.0415 0.6750 0.5975 0.047 Uiso 1 1 calc R . . C33A C 0.0672(12) 0.6842(9) 0.5848(9) 0.036(5) Uani 1 1 d . . . H33A H 0.0963 0.6416 0.5863 0.043 Uiso 1 1 calc R . . C34A C 0.0707(11) 0.8919(7) 0.5551(8) 0.024(4) Uani 1 1 d . . . H34C H 0.0333 0.8925 0.5347 0.029 Uiso 1 1 calc R . . H34D H 0.1180 0.9010 0.5238 0.029 Uiso 1 1 calc R . . C35A C 0.0204(11) 0.9467(9) 0.6111(9) 0.032(5) Uani 1 1 d . . . C36A C -0.0325(12) 0.9262(10) 0.6707(9) 0.041(5) Uani 1 1 d . . . H36C H -0.0608 0.9602 0.7057 0.062 Uiso 1 1 calc . . . H36D H 0.0041 0.8895 0.6812 0.062 Uiso 1 1 calc . . . H36E H -0.0746 0.9160 0.6632 0.062 Uiso 1 1 calc . . . C37A C -0.0353(12) 1.0018(9) 0.5918(10) 0.042(5) Uani 1 1 d . . . H37C H -0.0788 1.0310 0.6294 0.063 Uiso 1 1 calc . . . H37D H -0.0619 0.9870 0.5701 0.063 Uiso 1 1 calc . . . H37E H -0.0012 1.0228 0.5636 0.063 Uiso 1 1 calc . . . C38A C 0.0809(11) 0.9655(8) 0.6301(9) 0.032(5) Uani 1 1 d . . . H38C H 0.0464 0.9980 0.6674 0.039 Uiso 1 1 calc R . . H38D H 0.1153 0.9288 0.6430 0.039 Uiso 1 1 calc R . . C39A C 0.1159(10) 1.0508(8) 0.5737(8) 0.025(4) Uani 1 1 d . . . C40A C 0.1748(11) 1.0663(8) 0.5224(9) 0.031(5) Uani 1 1 d . . . C41A C 0.1564(12) 1.1292(9) 0.5110(9) 0.036(5) Uani 1 1 d . . . H41A H 0.1954 1.1393 0.4759 0.043 Uiso 1 1 calc R . . C42A C 0.0814(12) 1.1764(9) 0.5511(11) 0.051(6) Uani 1 1 d . . . H42A H 0.0712 1.2187 0.5447 0.062 Uiso 1 1 calc R . . C43A C 0.0223(13) 1.1618(10) 0.6000(11) 0.056(7) Uani 1 1 d . . . H43A H -0.0303 1.1938 0.6250 0.067 Uiso 1 1 calc R . . C44A C 0.0390(12) 1.0992(9) 0.6135(9) 0.044(6) Uani 1 1 d . . . H44A H -0.0007 1.0899 0.6487 0.053 Uiso 1 1 calc R . . C45A C 0.2388(12) 0.6489(8) 0.5768(9) 0.035(5) Uani 1 1 d . . . H45C H 0.1995 0.6308 0.6051 0.042 Uiso 1 1 calc R . . H45D H 0.2726 0.6536 0.5985 0.042 Uiso 1 1 calc R . . C46A C 0.2998(11) 0.6007(9) 0.5159(9) 0.035(5) Uani 1 1 d . . . C47A C 0.2548(15) 0.5891(11) 0.4792(11) 0.059(7) Uani 1 1 d . . . H47C H 0.2200 0.6289 0.4718 0.088 Uiso 1 1 calc . . . H47D H 0.2192 0.5671 0.5032 0.088 Uiso 1 1 calc . . . H47E H 0.2962 0.5637 0.4388 0.088 Uiso 1 1 calc . . . C48A C 0.3453(15) 0.5398(10) 0.5378(12) 0.062(7) Uani 1 1 d . . . H48C H 0.3037 0.5243 0.5662 0.093 Uiso 1 1 calc . . . H48D H 0.3759 0.5485 0.5598 0.093 Uiso 1 1 calc . . . H48E H 0.3849 0.5082 0.5010 0.093 Uiso 1 1 calc . . . C49A C 0.3639(13) 0.6252(10) 0.4745(12) 0.060(7) Uani 1 1 d . . . H49C H 0.3977 0.5982 0.4339 0.091 Uiso 1 1 calc . . . H49D H 0.4004 0.6257 0.4947 0.091 Uiso 1 1 calc . . . H49E H 0.3353 0.6675 0.4677 0.091 Uiso 1 1 calc . . . C50A C 0.3095(12) 1.0259(8) 0.4302(9) 0.030(5) Uani 1 1 d . . . H50C H 0.3657 0.9976 0.4262 0.036 Uiso 1 1 calc R . . H50D H 0.3060 1.0690 0.4353 0.036 Uiso 1 1 calc R . . C51A C 0.3023(11) 1.0145(8) 0.3687(9) 0.029(5) Uani 1 1 d . . . C52A C 0.3054(14) 0.9485(9) 0.3568(10) 0.049(6) Uani 1 1 d . . . H52C H 0.3599 0.9176 0.3524 0.073 Uiso 1 1 calc R . . H52D H 0.2980 0.9442 0.3182 0.073 Uiso 1 1 calc R . . H52E H 0.2604 0.9419 0.3924 0.073 Uiso 1 1 calc R . . C53A C 0.3804(12) 1.0198(9) 0.3134(9) 0.039(5) Uani 1 1 d . . . H53C H 0.3822 1.0606 0.3201 0.059 Uiso 1 1 calc R . . H53D H 0.3760 1.0152 0.2735 0.059 Uiso 1 1 calc R . . H53E H 0.4318 0.9870 0.3120 0.059 Uiso 1 1 calc R . . C54A C 0.2228(11) 1.0621(9) 0.3662(10) 0.042(5) Uani 1 1 d . . . H54C H 0.1734 1.0580 0.3994 0.064 Uiso 1 1 calc R . . H54D H 0.2228 1.0546 0.3251 0.064 Uiso 1 1 calc R . . H54E H 0.2211 1.1041 0.3724 0.064 Uiso 1 1 calc R . . C55A C 0.5624(12) 0.7801(10) 0.2715(9) 0.043(6) Uani 1 1 d . . . H55C H 0.5282 0.7909 0.2467 0.052 Uiso 1 1 calc R . . H55D H 0.5842 0.7343 0.2709 0.052 Uiso 1 1 calc R . . C56A C 0.6317(14) 0.8019(11) 0.2457(10) 0.056(7) Uani 1 1 d . . . H56C H 0.6347 0.8184 0.2057 0.067 Uiso 1 1 calc R . . H56D H 0.6859 0.7675 0.2377 0.067 Uiso 1 1 calc R . . C57A C 0.613(2) 0.852(2) 0.2943(17) 0.21(3) Uani 1 1 d . . . H57A H 0.6605 0.8416 0.3064 0.247 Uiso 1 1 calc R . . H57B H 0.6056 0.8919 0.2766 0.247 Uiso 1 1 calc R . . C59A C 0.5389(14) 0.8592(9) 0.3483(10) 0.045(6) Uani 1 1 d . . . H59C H 0.4949 0.9011 0.3548 0.055 Uiso 1 1 calc R . . H59D H 0.5505 0.8533 0.3863 0.055 Uiso 1 1 calc R . . C60A C 0.3954(14) 0.6758(10) 0.6313(11) 0.053(6) Uani 1 1 d . . . H60C H 0.3464 0.6866 0.6725 0.063 Uiso 1 1 calc R . . H60D H 0.3755 0.6804 0.5974 0.063 Uiso 1 1 calc R . . C61A C 0.4539(18) 0.6145(12) 0.6249(16) 0.095(11) Uani 1 1 d . . . H61C H 0.4766 0.5939 0.5813 0.114 Uiso 1 1 calc R . . H61D H 0.4250 0.5902 0.6538 0.114 Uiso 1 1 calc R . . C62A C 0.5229(14) 0.6151(9) 0.6390(10) 0.048(6) Uani 1 1 d . . . H62C H 0.5778 0.5916 0.6039 0.057 Uiso 1 1 calc R . . H62D H 0.5215 0.5965 0.6778 0.057 Uiso 1 1 calc R . . C63A C 0.5090(11) 0.6821(8) 0.6476(8) 0.026(4) Uiso 1 1 d . . . H63C H 0.4910 0.6969 0.6923 0.031 Uiso 1 1 calc R . . H63D H 0.5610 0.6888 0.6219 0.031 Uiso 1 1 calc R . . C64A C 0.1101(12) 0.7723(9) 0.7156(9) 0.035(5) Uiso 1 1 d . . . H64C H 0.1314 0.7273 0.7187 0.042 Uiso 1 1 calc R . . H64D H 0.0686 0.7813 0.6972 0.042 Uiso 1 1 calc R . . C65A C 0.0704(14) 0.8104(15) 0.7800(11) 0.082(9) Uani 1 1 d . . . H65C H 0.0451 0.7881 0.8139 0.098 Uiso 1 1 calc R . . H65D H 0.0273 0.8515 0.7823 0.098 Uiso 1 1 calc R . . C66A C 0.1507(18) 0.8168(19) 0.7831(10) 0.134(17) Uani 1 1 d . . . H66C H 0.1343 0.8536 0.8129 0.161 Uiso 1 1 calc R . . H66D H 0.1839 0.7790 0.7957 0.161 Uiso 1 1 calc R . . C67A C 0.1988(14) 0.8245(11) 0.7163(9) 0.052(6) Uani 1 1 d . . . H67C H 0.1815 0.8691 0.7107 0.062 Uiso 1 1 calc R . . H67D H 0.2599 0.8069 0.7050 0.062 Uiso 1 1 calc R . . Pt1B Pt 0.73709(4) 0.63189(3) 0.89061(3) 0.02450(19) Uani 1 1 d . . . Sn1B Sn 0.66123(8) 0.69831(6) 0.99495(6) 0.0268(3) Uani 1 1 d . . . Sn2B Sn 0.87058(8) 0.65018(6) 0.84683(6) 0.0297(3) Uani 1 1 d . . . Sn3B Sn 0.76895(8) 0.51791(6) 0.88468(6) 0.0266(3) Uani 1 1 d . . . Sn4B Sn 0.63952(8) 0.66418(6) 0.83728(6) 0.0272(3) Uani 1 1 d . . . N1B N 0.5458(9) 0.7420(7) 1.0680(7) 0.030(4) Uani 1 1 d . . . N2B N 0.6741(9) 0.7772(6) 1.0145(7) 0.027(4) Uani 1 1 d . . . N3B N 0.9182(9) 0.6816(7) 0.8975(7) 0.035(4) Uani 1 1 d . . . N4B N 0.9944(9) 0.6176(7) 0.7854(7) 0.037(4) Uani 1 1 d . . . N5B N 0.8456(10) 0.4330(7) 0.8945(7) 0.034(4) Uani 1 1 d . . . N6B N 0.7675(9) 0.4642(6) 0.8178(7) 0.027(4) Uani 1 1 d . . . N7B N 0.5682(9) 0.6167(7) 0.8323(7) 0.030(4) Uani 1 1 d . . . N8B N 0.5413(9) 0.7377(7) 0.8303(7) 0.036(4) Uani 1 1 d . . . O1B O 0.7000(8) 0.6447(6) 1.0752(6) 0.041(4) Uani 1 1 d . . . O2B O 0.8587(8) 0.7306(6) 0.7800(6) 0.040(4) Uani 1 1 d . . . O3B O 0.6491(8) 0.4989(6) 0.9717(6) 0.046(4) Uani 1 1 d . . . O4B O 0.7132(8) 0.6603(6) 0.7257(6) 0.039(3) Uani 1 1 d . . . C1B C 0.5372(11) 0.7972(8) 1.0962(8) 0.027(4) Uani 1 1 d . . . C2B C 0.6058(11) 0.8185(9) 1.0679(9) 0.031(5) Uani 1 1 d . . . C3B C 0.5986(13) 0.8739(9) 1.0918(9) 0.041(5) Uani 1 1 d . . . H3B H 0.6422 0.8888 1.0722 0.049 Uiso 1 1 calc R . . C4B C 0.5271(15) 0.9092(9) 1.1450(10) 0.051(6) Uani 1 1 d . . . H4B H 0.5233 0.9477 1.1613 0.061 Uiso 1 1 calc R . . C5B C 0.4630(14) 0.8896(10) 1.1740(10) 0.049(6) Uani 1 1 d . . . H5B H 0.4159 0.9134 1.2111 0.059 Uiso 1 1 calc R . . C6B C 0.4670(13) 0.8356(9) 1.1496(9) 0.042(5) Uani 1 1 d . . . H6B H 0.4208 0.8233 1.1691 0.051 Uiso 1 1 calc R . . C7B C 0.7409(11) 0.7985(9) 0.9745(9) 0.035(5) Uani 1 1 d . . . H7F H 0.7168 0.8446 0.9806 0.042 Uiso 1 1 calc R . . H7G H 0.7564 0.7846 0.9300 0.042 Uiso 1 1 calc R . . C8B C 0.8227(12) 0.7771(10) 0.9850(9) 0.039(5) Uani 1 1 d . . . C9B C 0.8726(14) 0.8134(11) 0.9476(11) 0.056(7) Uani 1 1 d . . . H9F H 0.9288 0.7963 0.9472 0.084 Uiso 1 1 calc . . . H9G H 0.8443 0.8571 0.9667 0.084 Uiso 1 1 calc . . . H9H H 0.8774 0.8105 0.9044 0.084 Uiso 1 1 calc . . . C10B C 0.8000(15) 0.7890(13) 1.0572(10) 0.064(8) Uani 1 1 d . . . H10F H 0.8514 0.7720 1.0642 0.097 Uiso 1 1 calc . . . H10G H 0.7619 0.7686 1.0808 0.097 Uiso 1 1 calc . . . H10H H 0.7725 0.8339 1.0717 0.097 Uiso 1 1 calc . . . C11B C 0.8716(12) 0.7054(9) 0.9665(9) 0.042(5) Uani 1 1 d . . . H11F H 0.9124 0.6920 0.9858 0.050 Uiso 1 1 calc R . . H11G H 0.8311 0.6850 0.9854 0.050 Uiso 1 1 calc R . . C12B C 1.0038(11) 0.6678(10) 0.8707(9) 0.040(5) Uani 1 1 d . . . C13B C 1.0434(12) 0.6333(9) 0.8102(10) 0.040(6) Uani 1 1 d . . . C14B C 1.1349(13) 0.6176(9) 0.7770(12) 0.060(8) Uani 1 1 d . . . H14B H 1.1631 0.5963 0.7352 0.072 Uiso 1 1 calc R . . C15B C 1.1802(13) 0.6317(12) 0.8020(12) 0.065(8) Uani 1 1 d . . . H15B H 1.2394 0.6187 0.7802 0.078 Uiso 1 1 calc R . . C16B C 1.1379(13) 0.6655(12) 0.8604(12) 0.063(7) Uani 1 1 d . . . H16B H 1.1684 0.6776 0.8786 0.076 Uiso 1 1 calc R . . C17B C 1.0499(12) 0.6834(10) 0.8951(10) 0.045(6) Uani 1 1 d . . . H17B H 1.0230 0.7067 0.9359 0.054 Uiso 1 1 calc R . . C18B C 0.4837(11) 0.7136(8) 1.0951(10) 0.036(5) Uani 1 1 d . . . H18F H 0.4540 0.7282 1.1409 0.043 Uiso 1 1 calc R . . H18G H 0.5143 0.6680 1.0897 0.043 Uiso 1 1 calc R . . C19B C 0.4176(12) 0.7259(8) 1.0689(9) 0.033(5) Uani 1 1 d . . . C20B C 0.3685(13) 0.7958(10) 1.0752(11) 0.048(6) Uani 1 1 d . . . H20F H 0.4071 0.8158 1.0515 0.072 Uiso 1 1 calc . . . H20G H 0.3408 0.8137 1.1197 0.072 Uiso 1 1 calc . . . H20H H 0.3261 0.8029 1.0586 0.072 Uiso 1 1 calc . . . C21B C 0.3562(14) 0.6980(11) 1.1082(10) 0.053(6) Uani 1 1 d . . . H21F H 0.3151 0.7028 1.0907 0.079 Uiso 1 1 calc . . . H21G H 0.3272 0.7193 1.1515 0.079 Uiso 1 1 calc . . . H21H H 0.3864 0.6536 1.1080 0.079 Uiso 1 1 calc . . . C22B C 0.4572(12) 0.6976(10) 1.0013(10) 0.041(5) Uani 1 1 d . . . H22F H 0.4950 0.7176 0.9759 0.062 Uiso 1 1 calc . . . H22G H 0.4133 0.7040 0.9863 0.062 Uiso 1 1 calc . . . H22H H 0.4893 0.6529 0.9974 0.062 Uiso 1 1 calc . . . C23B C 1.0239(13) 0.5935(9) 0.7198(10) 0.045(6) Uani 1 1 d . . . H23F H 1.0699 0.6069 0.6939 0.054 Uiso 1 1 calc R . . H23G H 0.9774 0.6124 0.7066 0.054 Uiso 1 1 calc R . . C24B C 1.0556(14) 0.5224(10) 0.7062(12) 0.065(8) Uani 1 1 d . . . C25B C 1.1165(15) 0.4849(11) 0.7340(13) 0.077(9) Uani 1 1 d . . . H25F H 1.0988 0.5052 0.7762 0.115 Uiso 1 1 calc . . . H25G H 1.1731 0.4826 0.7071 0.115 Uiso 1 1 calc . . . H25H H 1.1165 0.4427 0.7364 0.115 Uiso 1 1 calc . . . C26B C 1.0967(19) 0.5057(14) 0.6326(13) 0.120(15) Uani 1 1 d . . . H26F H 1.1420 0.5211 0.6142 0.180 Uiso 1 1 calc . . . H26G H 1.0540 0.5251 0.6164 0.180 Uiso 1 1 calc . . . H26H H 1.1196 0.4604 0.6214 0.180 Uiso 1 1 calc . . . C27B C 0.9812(14) 0.5012(10) 0.7277(11) 0.056(7) Uani 1 1 d . . . H27F H 1.0024 0.4561 0.7163 0.084 Uiso 1 1 calc . . . H27G H 0.9442 0.5223 0.7071 0.084 Uiso 1 1 calc . . . H27H H 0.9497 0.5119 0.7735 0.084 Uiso 1 1 calc . . . C28B C 0.8533(12) 0.3833(8) 0.8570(10) 0.040(5) Uani 1 1 d . . . C29B C 0.8119(11) 0.4006(10) 0.8141(9) 0.039(5) Uani 1 1 d . . . C30B C 0.8223(13) 0.3541(10) 0.7733(10) 0.048(6) Uani 1 1 d . . . H30B H 0.8003 0.3635 0.7423 0.058 Uiso 1 1 calc R . . C31B C 0.8669(15) 0.2914(10) 0.7782(12) 0.065(8) Uani 1 1 d . . . H31B H 0.8720 0.2595 0.7504 0.079 Uiso 1 1 calc R . . C32B C 0.9032(16) 0.2732(10) 0.8200(14) 0.075(9) Uani 1 1 d . . . H32B H 0.9312 0.2306 0.8223 0.089 Uiso 1 1 calc R . . C33B C 0.8961(15) 0.3213(10) 0.8589(13) 0.070(8) Uani 1 1 d . . . H33B H 0.9215 0.3111 0.8877 0.084 Uiso 1 1 calc R . . C34B C 0.7324(11) 0.4874(8) 0.7723(8) 0.026(4) Uani 1 1 d . . . H34F H 0.7648 0.4570 0.7333 0.031 Uiso 1 1 calc R . . H34G H 0.7396 0.5269 0.7615 0.031 Uiso 1 1 calc R . . C35B C 0.6388(11) 0.4987(8) 0.7949(7) 0.025(4) Uani 1 1 d . . . C36B C 0.6209(12) 0.4413(10) 0.8184(9) 0.042(5) Uani 1 1 d . . . H36F H 0.6316 0.4328 0.8562 0.063 Uiso 1 1 calc . . . H36G H 0.6575 0.4053 0.7856 0.063 Uiso 1 1 calc . . . H36H H 0.5620 0.4489 0.8286 0.063 Uiso 1 1 calc . . . C37B C 0.6215(12) 0.5095(8) 0.7352(9) 0.032(5) Uani 1 1 d . . . H37F H 0.5663 0.5088 0.7438 0.047 Uiso 1 1 calc . . . H37G H 0.6649 0.4765 0.7007 0.047 Uiso 1 1 calc . . . H37H H 0.6224 0.5500 0.7231 0.047 Uiso 1 1 calc . . . C38B C 0.5809(10) 0.5533(8) 0.8461(9) 0.030(5) Uani 1 1 d . . . H38F H 0.5250 0.5505 0.8642 0.036 Uiso 1 1 calc R . . H38G H 0.6015 0.5473 0.8797 0.036 Uiso 1 1 calc R . . C39B C 0.4949(11) 0.6566(9) 0.8251(8) 0.030(5) Uani 1 1 d . . . C40B C 0.4812(12) 0.7189(9) 0.8258(8) 0.034(5) Uani 1 1 d . . . C41B C 0.4098(11) 0.7591(10) 0.8201(9) 0.038(5) Uani 1 1 d . . . H41B H 0.4003 0.8020 0.8188 0.046 Uiso 1 1 calc R . . C42B C 0.3514(12) 0.7370(10) 0.8163(10) 0.047(6) Uani 1 1 d . . . H42B H 0.3009 0.7659 0.8156 0.057 Uiso 1 1 calc R . . C43B C 0.3643(12) 0.6772(11) 0.8137(10) 0.051(6) Uani 1 1 d . . . H43B H 0.3264 0.6625 0.8076 0.062 Uiso 1 1 calc R . . C44B C 0.4356(12) 0.6365(10) 0.8201(9) 0.038(5) Uani 1 1 d . . . H44B H 0.4442 0.5937 0.8211 0.046 Uiso 1 1 calc R . . C45B C 0.8784(14) 0.4227(10) 0.9424(11) 0.048(6) Uani 1 1 d . . . H45F H 0.8839 0.3804 0.9537 0.058 Uiso 1 1 calc R . . H45G H 0.8363 0.4527 0.9805 0.058 Uiso 1 1 calc R . . C46B C 0.9645(13) 0.4285(10) 0.9254(12) 0.055(7) Uani 1 1 d . . . C47B C 1.0348(18) 0.3718(17) 0.875(2) 0.157(19) Uani 1 1 d . . . H47F H 1.0345 0.3793 0.8335 0.236 Uiso 1 1 calc . . . H47G H 1.0241 0.3339 0.8862 0.236 Uiso 1 1 calc . . . H47H H 1.0896 0.3667 0.8735 0.236 Uiso 1 1 calc . . . C48B C 0.9755(18) 0.4232(14) 0.9903(17) 0.098(11) Uani 1 1 d . . . H48F H 1.0338 0.4155 0.9819 0.148 Uiso 1 1 calc . . . H48G H 0.9612 0.3887 1.0096 0.148 Uiso 1 1 calc . . . H48H H 0.9381 0.4622 1.0189 0.148 Uiso 1 1 calc . . . C49B C 0.9642(14) 0.4897(10) 0.9070(11) 0.050(6) Uani 1 1 d . . . H49F H 0.9440 0.4990 0.8737 0.075 Uiso 1 1 calc . . . H49G H 1.0213 0.4890 0.8915 0.075 Uiso 1 1 calc . . . H49H H 0.9270 0.5219 0.9436 0.075 Uiso 1 1 calc . . . C50B C 0.5420(11) 0.8003(8) 0.8193(8) 0.032(5) Uani 1 1 d . . . H50F H 0.5123 0.8166 0.7919 0.038 Uiso 1 1 calc R . . H50G H 0.6012 0.7955 0.7952 0.038 Uiso 1 1 calc R . . C51B C 0.4122(13) 0.8607(9) 0.9150(10) 0.043(5) Uani 1 1 d . . . H51F H 0.3793 0.8776 0.8904 0.065 Uiso 1 1 calc . . . H51G H 0.3912 0.8906 0.9523 0.065 Uiso 1 1 calc . . . H51H H 0.4070 0.8215 0.9281 0.065 Uiso 1 1 calc . . . C52B C 0.5046(12) 0.8488(9) 0.8747(10) 0.041(5) Uani 1 1 d . . . C53B C 0.5127(15) 0.9079(10) 0.8494(12) 0.058(7) Uani 1 1 d . . . H53F H 0.5721 0.9021 0.8299 0.087 Uiso 1 1 calc . . . H53G H 0.4819 0.9425 0.8840 0.087 Uiso 1 1 calc . . . H53H H 0.4893 0.9174 0.8179 0.087 Uiso 1 1 calc . . . C54B C 0.5515(12) 0.8298(9) 0.9172(10) 0.042(5) Uani 1 1 d . . . H54F H 0.5617 0.7861 0.9232 0.064 Uiso 1 1 calc . . . H54G H 0.5175 0.8562 0.9581 0.064 Uiso 1 1 calc . . . H54H H 0.6052 0.8349 0.8975 0.064 Uiso 1 1 calc . . . C55B C 0.6604(13) 0.6701(10) 1.1399(9) 0.045(6) Uani 1 1 d . . . H55F H 0.6040 0.6684 1.1600 0.054 Uiso 1 1 calc R . . H55G H 0.6542 0.7141 1.1444 0.054 Uiso 1 1 calc R . . C56B C 0.7155(13) 0.6316(10) 1.1700(9) 0.047(6) Uani 1 1 d . . . H56F H 0.7549 0.6504 1.1707 0.056 Uiso 1 1 calc R . . H56G H 0.6815 0.6275 1.2136 0.056 Uiso 1 1 calc R . . C57B C 0.7621(14) 0.5697(10) 1.1295(9) 0.049(6) Uani 1 1 d . . . H57F H 0.7286 0.5433 1.1413 0.059 Uiso 1 1 calc R . . H57G H 0.8167 0.5473 1.1318 0.059 Uiso 1 1 calc R . . C58B C 0.7744(15) 0.5892(11) 1.0625(11) 0.060(7) Uani 1 1 d . . . H58F H 0.8259 0.5983 1.0428 0.072 Uiso 1 1 calc R . . H58G H 0.7778 0.5562 1.0345 0.072 Uiso 1 1 calc R . . C59B C 0.7827(14) 0.7718(10) 0.7758(12) 0.057(7) Uani 1 1 d . . . H59F H 0.7801 0.7583 0.7371 0.068 Uiso 1 1 calc R . . H59G H 0.7329 0.7715 0.8126 0.068 Uiso 1 1 calc R . . C60B C 0.7843(16) 0.8324(13) 0.774(2) 0.131(16) Uani 1 1 d . . . H60F H 0.7412 0.8593 0.8142 0.157 Uiso 1 1 calc R . . H60G H 0.7716 0.8511 0.7393 0.157 Uiso 1 1 calc R . . C61B C 0.8674(14) 0.8285(10) 0.7661(14) 0.067(8) Uani 1 1 d . . . H61F H 0.8636 0.8521 0.8026 0.081 Uiso 1 1 calc R . . H61G H 0.8935 0.8454 0.7274 0.081 Uiso 1 1 calc R . . C62B C 0.9166(12) 0.7615(9) 0.7611(10) 0.042(5) Uani 1 1 d . . . H62F H 0.9586 0.7450 0.7173 0.050 Uiso 1 1 calc R . . H62G H 0.9466 0.7548 0.7889 0.050 Uiso 1 1 calc R . . C63B C 0.6456(13) 0.4388(10) 0.9757(9) 0.042(6) Uani 1 1 d . . . H63F H 0.6850 0.4109 0.9356 0.051 Uiso 1 1 calc R . . H63G H 0.5881 0.4415 0.9850 0.051 Uiso 1 1 calc R . . C64B C 0.6193(14) 0.5229(10) 1.0370(9) 0.060(7) Uani 1 1 d . . . H64F H 0.5572 0.5402 1.0571 0.071 Uiso 1 1 calc R . . H64G H 0.6388 0.5565 1.0400 0.071 Uiso 1 1 calc R . . C65B C 0.6530(14) 0.4707(10) 1.0695(10) 0.055(6) Uani 1 1 d . . . H65F H 0.6112 0.4736 1.1127 0.065 Uiso 1 1 calc R . . H65G H 0.7051 0.4701 1.0712 0.065 Uiso 1 1 calc R . . C66B C 0.6702(14) 0.4145(9) 1.0284(10) 0.053(6) Uani 1 1 d . . . H66F H 0.6365 0.3906 1.0526 0.064 Uiso 1 1 calc R . . H66G H 0.7304 0.3869 1.0115 0.064 Uiso 1 1 calc R . . C67B C 0.8015(13) 0.6358(13) 0.6915(10) 0.068(8) Uani 1 1 d . . . H67F H 0.8236 0.6688 0.6899 0.082 Uiso 1 1 calc R . . H67G H 0.8280 0.6020 0.7119 0.082 Uiso 1 1 calc R . . C68B C 0.8192(17) 0.6129(18) 0.6313(15) 0.131(16) Uani 1 1 d . . . H68F H 0.8596 0.5691 0.6211 0.157 Uiso 1 1 calc R . . H68G H 0.8460 0.6372 0.6010 0.157 Uiso 1 1 calc R . . C69B C 0.7392(13) 0.6162(11) 0.6246(10) 0.057(7) Uani 1 1 d . . . H69F H 0.7346 0.5751 0.6253 0.069 Uiso 1 1 calc R . . H69G H 0.7365 0.6332 0.5860 0.069 Uiso 1 1 calc R . . C70B C 0.6722(12) 0.6618(9) 0.6847(8) 0.035(5) Uani 1 1 d . . . H70F H 0.6508 0.7044 0.6742 0.042 Uiso 1 1 calc R . . H70G H 0.6244 0.6486 0.7052 0.042 Uiso 1 1 calc R . . C11 C 0.4593(17) 0.0161(15) 0.5222(15) 0.105 Uani 1 1 d . . . H11I H 0.4620 0.0139 0.5637 0.126 Uiso 1 1 calc R . . H11J H 0.4265 -0.0087 0.5212 0.126 Uiso 1 1 calc R . . C12 C 0.406(2) 0.0831(15) 0.5225(16) 0.105 Uani 1 1 d . . . H12I H 0.4345 0.1095 0.5286 0.126 Uiso 1 1 calc R . . H12J H 0.4060 0.0872 0.4803 0.126 Uiso 1 1 calc R . . C13 C 0.323(2) 0.1072(15) 0.5668(15) 0.094 Uani 1 1 d . . . H13I H 0.2910 0.0878 0.5562 0.141 Uiso 1 1 calc . . . H13J H 0.2994 0.1523 0.5669 0.141 Uiso 1 1 calc . . . H13K H 0.3214 0.0987 0.6086 0.141 Uiso 1 1 calc . . . 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 Pt1A 0.0168(4) 0.0239(4) 0.0261(4) 0.0041(3) -0.0069(3) -0.0081(3) Sn1A 0.0197(7) 0.0291(8) 0.0271(7) 0.0006(6) -0.0061(6) -0.0095(6) Sn2A 0.0179(7) 0.0289(7) 0.0287(7) 0.0044(6) -0.0085(6) -0.0084(6) Sn3A 0.0178(7) 0.0265(7) 0.0296(7) 0.0054(6) -0.0072(6) -0.0099(6) Sn4A 0.0186(7) 0.0233(7) 0.0328(8) 0.0059(6) -0.0076(6) -0.0082(6) N1A 0.048(11) 0.035(10) 0.021(9) 0.002(8) -0.012(8) -0.021(9) N2A 0.024(9) 0.034(10) 0.025(9) -0.007(8) -0.004(7) -0.012(8) N3A 0.025(9) 0.032(9) 0.028(9) 0.004(8) -0.003(8) -0.015(8) N4A 0.020(9) 0.046(10) 0.027(9) 0.005(8) -0.016(7) -0.019(8) N5A 0.021(8) 0.009(8) 0.054(11) 0.008(7) -0.014(8) -0.011(7) N6A 0.033(9) 0.026(9) 0.025(9) 0.007(7) -0.012(7) -0.013(8) N7A 0.027(9) 0.029(9) 0.026(9) 0.001(7) 0.000(7) -0.021(8) N8A 0.003(7) 0.028(9) 0.034(9) 0.004(7) 0.003(7) -0.003(7) O1A 0.046(9) 0.033(8) 0.031(8) 0.004(6) -0.010(7) -0.018(7) O2A 0.040(8) 0.046(9) 0.047(9) 0.021(7) -0.030(7) -0.022(7) O3A 0.036(8) 0.068(11) 0.047(9) 0.015(8) -0.014(7) -0.033(8) C1A 0.021(10) 0.021(11) 0.037(12) -0.010(9) 0.007(9) -0.018(9) C2A 0.008(9) 0.050(14) 0.041(12) 0.007(11) -0.009(9) -0.015(10) C3A 0.038(12) 0.022(11) 0.031(12) -0.017(9) -0.003(10) -0.009(10) C4A 0.032(13) 0.050(15) 0.058(16) 0.011(13) 0.000(12) -0.017(12) C5A 0.038(13) 0.050(15) 0.060(16) -0.027(13) -0.006(12) -0.022(12) C6A 0.030(12) 0.039(13) 0.041(13) -0.018(10) -0.005(10) -0.016(10) C7A 0.024(11) 0.019(10) 0.059(14) 0.002(10) -0.018(10) -0.013(9) C8A 0.023(11) 0.030(11) 0.043(12) 0.017(10) -0.012(9) -0.014(9) C9A 0.040(13) 0.015(11) 0.071(16) -0.001(10) -0.034(12) 0.015(10) C10A 0.023(11) 0.045(14) 0.063(16) -0.001(12) 0.002(11) -0.020(10) C11A 0.011(9) 0.034(12) 0.039(12) 0.005(10) -0.008(9) -0.001(9) C12A 0.015(10) 0.024(11) 0.039(12) 0.019(9) -0.013(9) -0.008(8) C13A 0.020(11) 0.032(12) 0.037(12) 0.011(10) -0.010(10) -0.011(9) C14A 0.027(11) 0.027(11) 0.045(13) 0.011(9) -0.021(10) -0.012(9) C15A 0.050(15) 0.044(14) 0.075(18) 0.031(13) -0.043(14) -0.037(12) C16A 0.036(13) 0.034(12) 0.062(16) 0.014(11) -0.033(12) -0.018(11) C17A 0.023(11) 0.021(11) 0.061(14) -0.006(10) -0.010(10) -0.009(9) C18A 0.034(12) 0.052(14) 0.014(10) -0.010(9) 0.001(9) -0.020(11) C19A 0.039(13) 0.052(14) 0.033(12) 0.001(11) -0.016(11) -0.020(11) C20A 0.050(15) 0.071(18) 0.073(18) 0.008(15) -0.031(14) -0.027(14) C21A 0.037(13) 0.075(18) 0.065(17) -0.001(14) -0.008(12) -0.039(13) C22A 0.032(13) 0.068(17) 0.067(17) 0.004(13) -0.022(12) -0.029(12) C23A 0.028(11) 0.043(12) 0.021(11) 0.005(9) -0.014(9) -0.014(10) C24A 0.011(9) 0.023(11) 0.049(13) 0.000(9) -0.001(9) -0.001(8) C25A 0.056(15) 0.042(14) 0.044(14) -0.015(11) -0.016(12) 0.008(12) C26A 0.053(15) 0.040(14) 0.064(16) 0.003(12) -0.039(13) 0.011(12) C27A 0.045(14) 0.051(15) 0.057(15) 0.011(12) -0.038(12) -0.008(12) C28A 0.029(11) 0.012(9) 0.022(10) 0.004(8) -0.015(8) -0.006(8) C29A 0.032(11) 0.037(12) 0.029(11) 0.005(9) -0.020(9) -0.023(10) C30A 0.020(11) 0.037(12) 0.046(13) 0.000(10) -0.016(10) -0.006(9) C31A 0.028(12) 0.059(16) 0.054(15) 0.009(12) -0.025(11) -0.020(12) C32A 0.029(12) 0.043(14) 0.052(14) 0.001(11) -0.010(10) -0.031(11) C33A 0.028(12) 0.022(11) 0.046(13) -0.001(9) -0.010(10) -0.002(9) C34A 0.028(10) 0.017(10) 0.023(10) 0.012(8) -0.008(9) -0.008(8) C35A 0.018(10) 0.030(11) 0.039(12) 0.014(9) -0.003(9) -0.011(9) C36A 0.023(11) 0.052(14) 0.034(12) 0.008(10) 0.002(9) -0.013(10) C37A 0.031(12) 0.026(12) 0.057(14) 0.008(10) -0.004(11) -0.013(10) C38A 0.017(10) 0.021(11) 0.037(12) -0.005(9) 0.003(9) 0.000(8) C39A 0.011(9) 0.028(11) 0.029(11) -0.015(9) 0.005(8) -0.014(8) C40A 0.025(11) 0.030(12) 0.036(12) 0.005(9) -0.012(10) -0.010(9) C41A 0.039(12) 0.035(12) 0.023(11) 0.012(9) -0.009(10) -0.007(10) C42A 0.033(13) 0.022(12) 0.069(16) -0.008(11) 0.009(12) -0.011(10) C43A 0.022(12) 0.051(16) 0.062(16) -0.005(13) 0.004(11) -0.001(11) C44A 0.040(13) 0.033(13) 0.034(13) 0.005(10) 0.011(10) -0.015(11) C45A 0.038(12) 0.030(12) 0.044(13) 0.014(10) -0.018(10) -0.020(10) C46A 0.014(10) 0.037(12) 0.049(13) 0.002(10) -0.004(9) -0.013(9) C47A 0.061(16) 0.063(17) 0.068(17) 0.001(13) -0.030(14) -0.038(14) C48A 0.054(16) 0.032(14) 0.09(2) 0.005(13) -0.014(14) -0.028(12) C49A 0.037(14) 0.029(13) 0.086(19) 0.005(12) 0.000(13) -0.010(11) C50A 0.037(12) 0.015(10) 0.045(13) 0.006(9) -0.021(10) -0.012(9) C51A 0.025(11) 0.027(11) 0.035(12) 0.015(9) -0.006(9) -0.018(9) C52A 0.055(15) 0.037(13) 0.052(15) 0.014(11) -0.018(12) -0.020(12) C53A 0.050(14) 0.027(12) 0.028(12) 0.005(9) 0.000(10) -0.020(10) C54A 0.030(12) 0.031(12) 0.057(15) 0.010(11) -0.009(11) -0.011(10) C55A 0.026(11) 0.070(16) 0.024(12) 0.010(11) 0.007(9) -0.027(11) C56A 0.048(14) 0.057(16) 0.039(14) 0.017(12) 0.006(11) -0.021(13) C57A 0.16(4) 0.25(5) 0.15(3) -0.14(3) 0.10(3) -0.19(4) C59A 0.056(15) 0.036(13) 0.054(15) 0.002(11) -0.019(12) -0.033(12) C60A 0.054(15) 0.044(15) 0.066(17) 0.030(13) -0.025(13) -0.028(13) C61A 0.11(2) 0.06(2) 0.19(3) 0.06(2) -0.12(3) -0.053(19) C62A 0.056(15) 0.041(14) 0.051(15) 0.026(11) -0.026(12) -0.022(12) C65A 0.039(15) 0.15(3) 0.058(17) 0.009(18) -0.005(13) -0.062(18) C66A 0.11(2) 0.34(5) 0.013(13) 0.01(2) -0.003(14) -0.18(3) C67A 0.060(15) 0.086(18) 0.048(14) 0.025(13) -0.030(13) -0.064(15) Pt1B 0.0214(4) 0.0250(4) 0.0260(4) 0.0035(3) -0.0066(3) -0.0113(3) Sn1B 0.0245(7) 0.0261(7) 0.0275(7) 0.0028(6) -0.0072(6) -0.0111(6) Sn2B 0.0190(7) 0.0276(8) 0.0376(8) 0.0074(6) -0.0062(6) -0.0101(6) Sn3B 0.0234(7) 0.0249(7) 0.0321(8) 0.0048(6) -0.0105(6) -0.0114(6) Sn4B 0.0231(7) 0.0295(8) 0.0283(7) 0.0055(6) -0.0083(6) -0.0119(6) N1B 0.020(8) 0.036(10) 0.033(9) 0.012(8) -0.009(7) -0.012(8) N2B 0.026(9) 0.021(9) 0.045(10) 0.010(8) -0.022(8) -0.014(7) N3B 0.027(9) 0.051(11) 0.036(10) 0.005(8) -0.012(8) -0.025(9) N4B 0.021(9) 0.033(10) 0.042(11) 0.007(8) 0.005(8) -0.015(8) N5B 0.044(10) 0.031(10) 0.043(10) 0.012(8) -0.025(9) -0.024(8) N6B 0.022(8) 0.014(8) 0.037(10) -0.004(7) -0.009(7) 0.000(7) N7B 0.020(8) 0.044(11) 0.027(9) 0.001(8) -0.010(7) -0.012(8) N8B 0.024(9) 0.029(10) 0.043(11) 0.002(8) -0.005(8) -0.006(8) O1B 0.038(8) 0.041(9) 0.029(8) 0.005(7) -0.016(7) 0.002(7) O2B 0.029(8) 0.045(9) 0.053(9) 0.025(7) -0.017(7) -0.025(7) O3B 0.040(9) 0.046(9) 0.047(9) 0.012(7) -0.009(7) -0.022(7) O4B 0.024(7) 0.056(9) 0.030(8) -0.001(7) -0.002(6) -0.019(7) C1B 0.026(11) 0.014(10) 0.026(11) -0.004(8) -0.010(9) 0.008(8) C2B 0.018(10) 0.045(13) 0.033(12) 0.011(10) -0.017(9) -0.010(10) C3B 0.049(14) 0.029(12) 0.027(12) -0.011(10) -0.005(10) -0.007(11) C4B 0.079(18) 0.025(12) 0.047(15) -0.007(11) -0.037(14) -0.005(12) C5B 0.060(16) 0.043(14) 0.047(14) -0.003(11) -0.015(12) -0.030(13) C6B 0.039(13) 0.034(13) 0.040(13) 0.006(11) -0.011(11) -0.004(10) C7B 0.019(10) 0.026(11) 0.046(13) 0.008(10) -0.008(10) -0.002(9) C8B 0.033(12) 0.054(14) 0.032(12) 0.008(10) -0.016(10) -0.017(11) C9B 0.046(14) 0.058(16) 0.076(18) 0.018(14) -0.024(13) -0.036(13) C10B 0.060(16) 0.11(2) 0.029(13) -0.010(14) -0.016(12) -0.044(16) C11B 0.032(12) 0.045(14) 0.042(13) 0.019(11) -0.012(10) -0.013(11) C12B 0.013(10) 0.058(15) 0.034(13) 0.014(11) -0.001(10) -0.005(10) C13B 0.031(12) 0.035(13) 0.069(16) 0.032(12) -0.029(12) -0.019(10) C14B 0.032(13) 0.023(12) 0.078(18) 0.014(12) 0.009(13) 0.004(10) C15B 0.014(12) 0.09(2) 0.09(2) 0.006(17) -0.021(14) -0.013(13) C16B 0.031(14) 0.08(2) 0.08(2) 0.022(17) -0.026(14) -0.028(14) C17B 0.026(12) 0.080(17) 0.036(13) 0.023(12) -0.021(10) -0.019(12) C18B 0.032(12) 0.013(10) 0.056(14) 0.005(9) -0.005(10) -0.014(9) C19B 0.032(12) 0.022(11) 0.034(12) -0.003(9) 0.002(9) -0.017(9) C20B 0.042(13) 0.044(14) 0.074(17) 0.006(12) -0.038(13) -0.017(11) C21B 0.054(15) 0.082(18) 0.031(13) 0.009(12) -0.013(11) -0.042(14) C22B 0.028(12) 0.049(14) 0.044(13) 0.002(11) -0.010(10) -0.017(11) C23B 0.037(13) 0.031(13) 0.050(15) 0.002(11) -0.004(11) -0.009(10) C24B 0.037(14) 0.035(14) 0.09(2) 0.002(13) 0.011(14) -0.023(12) C25B 0.039(15) 0.050(16) 0.09(2) 0.017(15) 0.006(14) -0.002(13) C26B 0.11(3) 0.08(2) 0.07(2) -0.065(18) 0.075(18) -0.06(2) C27B 0.042(14) 0.029(13) 0.074(17) 0.004(12) -0.012(13) -0.001(11) C28B 0.036(12) 0.019(11) 0.052(14) -0.002(10) -0.005(11) -0.012(10) C29B 0.018(10) 0.062(16) 0.027(12) 0.000(11) -0.002(9) -0.014(11) C30B 0.049(14) 0.043(14) 0.035(13) -0.026(11) -0.001(11) -0.015(12) C31B 0.061(17) 0.021(13) 0.09(2) -0.020(13) -0.009(16) -0.014(12) C32B 0.072(19) 0.022(13) 0.14(3) -0.011(15) -0.07(2) 0.009(12) C33B 0.072(18) 0.031(14) 0.13(3) -0.003(15) -0.067(19) -0.017(13) C34B 0.027(11) 0.018(10) 0.036(11) -0.002(9) -0.012(9) -0.014(9) C35B 0.025(10) 0.031(11) 0.010(9) -0.011(8) 0.002(8) -0.011(9) C36B 0.027(12) 0.057(15) 0.041(13) -0.001(11) -0.005(10) -0.024(11) C37B 0.038(12) 0.025(11) 0.033(11) 0.004(9) -0.012(10) -0.017(10) C38B 0.013(10) 0.035(12) 0.047(13) 0.006(10) -0.011(9) -0.017(9) C39B 0.026(11) 0.033(12) 0.023(11) 0.002(9) -0.006(9) -0.006(9) C40B 0.035(12) 0.048(14) 0.027(11) 0.004(10) -0.018(10) -0.019(11) C41B 0.029(12) 0.045(13) 0.042(13) 0.025(11) -0.017(10) -0.014(11) C42B 0.015(11) 0.050(16) 0.057(15) 0.013(12) -0.009(10) 0.002(11) C43B 0.028(13) 0.09(2) 0.056(15) 0.017(14) -0.026(12) -0.029(13) C44B 0.033(12) 0.045(13) 0.041(13) 0.008(10) -0.016(10) -0.020(11) C45B 0.058(15) 0.035(13) 0.078(17) 0.024(12) -0.040(14) -0.033(12) C46B 0.031(13) 0.047(15) 0.081(18) -0.013(13) -0.025(13) -0.006(11) C47B 0.030(18) 0.11(3) 0.30(6) 0.00(3) -0.05(3) -0.018(19) C48B 0.08(2) 0.11(3) 0.15(3) 0.05(2) -0.08(2) -0.05(2) C49B 0.049(14) 0.051(15) 0.056(15) -0.003(12) -0.023(12) -0.023(12) C50B 0.020(10) 0.039(12) 0.030(11) -0.002(10) -0.005(9) -0.010(9) C51B 0.053(14) 0.033(13) 0.045(14) 0.009(10) -0.023(12) -0.016(11) C52B 0.036(13) 0.033(12) 0.060(15) 0.004(11) -0.028(12) -0.011(10) C53B 0.062(16) 0.037(14) 0.080(19) 0.017(13) -0.031(15) -0.024(13) C54B 0.035(12) 0.036(13) 0.050(14) 0.003(11) -0.005(11) -0.021(10) C55B 0.049(14) 0.053(15) 0.037(13) 0.010(11) -0.020(11) -0.021(12) C56B 0.046(14) 0.059(15) 0.034(13) -0.008(11) -0.019(11) -0.015(12) C57B 0.049(14) 0.047(14) 0.038(13) 0.010(11) -0.012(11) -0.012(12) C58B 0.065(17) 0.058(17) 0.056(16) 0.024(13) -0.021(14) -0.026(14) C59B 0.050(15) 0.043(15) 0.090(19) 0.030(14) -0.036(14) -0.024(12) C60B 0.043(18) 0.07(2) 0.27(5) 0.07(3) -0.05(2) -0.031(17) C61B 0.044(15) 0.040(15) 0.12(2) 0.010(15) -0.029(16) -0.020(12) C62B 0.035(12) 0.039(13) 0.063(15) 0.017(11) -0.030(12) -0.016(11) C63B 0.047(14) 0.060(15) 0.037(13) 0.014(11) -0.016(11) -0.041(12) C64B 0.064(16) 0.039(14) 0.037(14) -0.001(11) 0.026(12) -0.032(13) C65B 0.042(14) 0.060(17) 0.051(15) 0.008(13) -0.005(12) -0.024(13) C66B 0.043(14) 0.029(13) 0.068(17) 0.003(12) 0.000(12) -0.019(11) C67B 0.033(14) 0.11(2) 0.026(13) -0.004(14) 0.020(11) -0.029(15) C68B 0.039(18) 0.21(4) 0.11(3) -0.05(3) -0.034(19) 0.00(2) C69B 0.040(14) 0.065(17) 0.042(14) 0.007(12) 0.007(11) -0.019(13) C70B 0.044(13) 0.037(12) 0.026(11) 0.005(9) -0.019(10) -0.014(10) C11 0.105 0.105 0.105 0.014 -0.044 -0.040 C12 0.105 0.105 0.105 0.014 -0.044 -0.040 C13 0.094 0.094 0.094 0.013 -0.039 -0.036 _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 Pt1A Sn4A 2.4842(15) . ? Pt1A Sn2A 2.4933(14) . ? Pt1A Sn1A 2.4936(15) . ? Pt1A Sn3A 2.4974(14) . ? Sn1A N1A 2.028(14) . ? Sn1A N2A 2.042(15) . ? Sn1A O1A 2.435(12) . ? Sn2A N3A 2.036(14) . ? Sn2A N4A 2.060(13) . ? Sn2A O2A 2.439(12) . ? Sn3A N6A 2.035(15) . ? Sn3A N5A 2.073(13) . ? Sn3A O3A 2.401(14) . ? Sn4A N8A 2.028(14) . ? Sn4A N7A 2.036(14) . ? N1A C1A 1.42(2) . ? N1A C18A 1.47(2) . ? N2A C2A 1.38(2) . ? N2A C7A 1.50(2) . ? N3A C11A 1.39(2) . ? N3A C12A 1.41(2) . ? N4A C13A 1.38(2) . ? N4A C23A 1.44(2) . ? N5A C28A 1.39(2) . ? N5A C45A 1.41(2) . ? N6A C29A 1.41(2) . ? N6A C34A 1.44(2) . ? N7A C39A 1.39(2) . ? N7A C38A 1.44(2) . ? N8A C40A 1.37(2) . ? N8A C50A 1.44(2) . ? O1A C55A 1.44(2) . ? O1A C59A 1.45(2) . ? O2A C60A 1.46(2) . ? O2A C63A 1.47(2) . ? O3A C64A 1.43(2) . ? O3A C67A 1.46(2) . ? C1A C6A 1.39(2) . ? C1A C2A 1.42(3) . ? C2A C3A 1.35(3) . ? C3A C4A 1.38(3) . ? C4A C5A 1.40(3) . ? C5A C6A 1.32(3) . ? C7A C8A 1.55(2) . ? C8A C10A 1.53(3) . ? C8A C11A 1.54(2) . ? C8A C9A 1.56(3) . ? C12A C17A 1.42(2) . ? C12A C13A 1.43(3) . ? C13A C14A 1.38(2) . ? C14A C15A 1.39(3) . ? C15A C16A 1.38(3) . ? C16A C17A 1.37(3) . ? C18A C19A 1.53(3) . ? C19A C20A 1.49(3) . ? C19A C22A 1.50(3) . ? C19A C21A 1.53(3) . ? C23A C24A 1.54(2) . ? C24A C27A 1.50(3) . ? C24A C25A 1.53(3) . ? C24A C26A 1.59(3) . ? C28A C33A 1.40(2) . ? C28A C29A 1.44(2) . ? C29A C30A 1.37(2) . ? C30A C31A 1.38(3) . ? C31A C32A 1.36(3) . ? C32A C33A 1.38(3) . ? C34A C35A 1.57(2) . ? C35A C37A 1.52(3) . ? C35A C36A 1.54(2) . ? C35A C38A 1.57(3) . ? C39A C40A 1.42(2) . ? C39A C44A 1.42(2) . ? C40A C41A 1.42(2) . ? C41A C42A 1.40(3) . ? C42A C43A 1.38(3) . ? C43A C44A 1.43(3) . ? C45A C46A 1.57(3) . ? C46A C49A 1.50(3) . ? C46A C47A 1.51(3) . ? C46A C48A 1.56(3) . ? C50A C51A 1.53(2) . ? C51A C54A 1.52(2) . ? C51A C52A 1.54(3) . ? C51A C53A 1.57(2) . ? C55A C56A 1.47(3) . ? C56A C57A 1.49(3) . ? C57A C59A 1.41(3) . ? C60A C61A 1.42(3) . ? C61A C62A 1.46(3) . ? C62A C63A 1.49(2) . ? C64A C65A 1.52(3) . ? C65A C66A 1.60(3) . ? C66A C67A 1.51(3) . ? Pt1B Sn3B 2.4922(15) . ? Pt1B Sn1B 2.4925(15) . ? Pt1B Sn2B 2.4952(15) . ? Pt1B Sn4B 2.4977(15) . ? Sn1B N2B 2.022(14) . ? Sn1B N1B 2.051(15) . ? Sn1B O1B 2.431(12) . ? Sn2B N3B 2.024(15) . ? Sn2B N4B 2.043(15) . ? Sn2B O2B 2.410(12) . ? Sn3B N6B 2.040(14) . ? Sn3B N5B 2.051(15) . ? Sn3B O3B 2.538(13) . ? Sn4B N7B 2.055(15) . ? Sn4B N8B 2.071(15) . ? Sn4B O4B 2.406(12) . ? N1B C1B 1.38(2) . ? N1B C18B 1.47(2) . ? N2B C2B 1.42(2) . ? N2B C7B 1.48(2) . ? N3B C12B 1.38(2) . ? N3B C11B 1.50(2) . ? N4B C13B 1.41(2) . ? N4B C23B 1.45(2) . ? N5B C28B 1.40(2) . ? N5B C45B 1.46(2) . ? N6B C29B 1.40(2) . ? N6B C34B 1.46(2) . ? N7B C39B 1.43(2) . ? N7B C38B 1.46(2) . ? N8B C40B 1.39(2) . ? N8B C50B 1.48(2) . ? O1B C55B 1.42(2) . ? O1B C58B 1.45(2) . ? O2B C62B 1.44(2) . ? O2B C59B 1.44(2) . ? O3B C63B 1.42(2) . ? O3B C64B 1.45(2) . ? O4B C67B 1.41(2) . ? O4B C70B 1.44(2) . ? C1B C6B 1.41(2) . ? C1B C2B 1.45(3) . ? C2B C3B 1.36(3) . ? C3B C4B 1.40(3) . ? C4B C5B 1.36(3) . ? C5B C6B 1.36(3) . ? C7B C8B 1.55(2) . ? C8B C9B 1.50(3) . ? C8B C11B 1.56(3) . ? C8B C10B 1.57(3) . ? C12B C17B 1.35(3) . ? C12B C13B 1.41(3) . ? C13B C14B 1.48(3) . ? C14B C15B 1.33(3) . ? C15B C16B 1.36(3) . ? C16B C17B 1.42(3) . ? C18B C19B 1.53(3) . ? C19B C22B 1.50(3) . ? C19B C21B 1.51(3) . ? C19B C20B 1.53(3) . ? C23B C24B 1.54(3) . ? C24B C25B 1.52(4) . ? C24B C27B 1.54(3) . ? C24B C26B 1.57(4) . ? C28B C33B 1.38(3) . ? C28B C29B 1.46(3) . ? C29B C30B 1.37(3) . ? C30B C31B 1.43(3) . ? C31B C32B 1.38(3) . ? C32B C33B 1.39(3) . ? C34B C35B 1.54(2) . ? C35B C38B 1.51(2) . ? C35B C36B 1.53(3) . ? C35B C37B 1.55(2) . ? C39B C40B 1.38(3) . ? C39B C44B 1.40(3) . ? C40B C41B 1.38(3) . ? C41B C42B 1.40(3) . ? C42B C43B 1.32(3) . ? C43B C44B 1.40(3) . ? C45B C46B 1.56(3) . ? C46B C49B 1.48(3) . ? C46B C47B 1.57(4) . ? C46B C48B 1.61(4) . ? C50B C52B 1.49(3) . ? C51B C52B 1.53(3) . ? C52B C53B 1.52(3) . ? C52B C54B 1.53(3) . ? C55B C56B 1.50(3) . ? C56B C57B 1.50(3) . ? C57B C58B 1.57(3) . ? C59B C60B 1.42(3) . ? C60B C61B 1.46(3) . ? C61B C62B 1.48(3) . ? C63B C66B 1.51(3) . ? C64B C65B 1.49(3) . ? C65B C66B 1.50(3) . ? C67B C68B 1.38(3) . ? C68B C69B 1.55(3) . ? C69B C70B 1.55(3) . ? C11 C11 1.39(5) 2_656 ? C11 C12 1.51(4) . ? C12 C13 1.39(4) . ? 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 Sn4A Pt1A Sn2A 115.23(5) . . ? Sn4A Pt1A Sn1A 116.00(5) . . ? Sn2A Pt1A Sn1A 100.35(5) . . ? Sn4A Pt1A Sn3A 100.51(5) . . ? Sn2A Pt1A Sn3A 119.73(5) . . ? Sn1A Pt1A Sn3A 105.43(5) . . ? N1A Sn1A N2A 80.4(6) . . ? N1A Sn1A O1A 86.9(5) . . ? N2A Sn1A O1A 96.8(5) . . ? N1A Sn1A Pt1A 141.1(5) . . ? N2A Sn1A Pt1A 123.0(4) . . ? O1A Sn1A Pt1A 116.6(3) . . ? N3A Sn2A N4A 81.7(6) . . ? N3A Sn2A O2A 94.4(5) . . ? N4A Sn2A O2A 84.7(5) . . ? N3A Sn2A Pt1A 125.9(4) . . ? N4A Sn2A Pt1A 145.2(4) . . ? O2A Sn2A Pt1A 110.6(3) . . ? N6A Sn3A N5A 82.0(6) . . ? N6A Sn3A O3A 96.4(5) . . ? N5A Sn3A O3A 86.9(5) . . ? N6A Sn3A Pt1A 125.3(4) . . ? N5A Sn3A Pt1A 143.9(4) . . ? O3A Sn3A Pt1A 109.9(3) . . ? N8A Sn4A N7A 81.5(5) . . ? N8A Sn4A Pt1A 150.0(4) . . ? N7A Sn4A Pt1A 128.0(4) . . ? C1A N1A C18A 122.5(15) . . ? C1A N1A Sn1A 112.6(12) . . ? C18A N1A Sn1A 123.6(12) . . ? C2A N2A C7A 120.9(15) . . ? C2A N2A Sn1A 115.6(12) . . ? C7A N2A Sn1A 122.6(11) . . ? C11A N3A C12A 119.7(15) . . ? C11A N3A Sn2A 126.6(12) . . ? C12A N3A Sn2A 112.2(11) . . ? C13A N4A C23A 122.8(14) . . ? C13A N4A Sn2A 112.9(12) . . ? C23A N4A Sn2A 121.4(11) . . ? C28A N5A C45A 122.0(14) . . ? C28A N5A Sn3A 111.4(10) . . ? C45A N5A Sn3A 125.3(11) . . ? C29A N6A C34A 120.7(15) . . ? C29A N6A Sn3A 113.0(11) . . ? C34A N6A Sn3A 125.7(11) . . ? C39A N7A C38A 123.7(14) . . ? C39A N7A Sn4A 111.0(10) . . ? C38A N7A Sn4A 125.1(11) . . ? C40A N8A C50A 120.9(15) . . ? C40A N8A Sn4A 113.0(11) . . ? C50A N8A Sn4A 126.0(11) . . ? C55A O1A C59A 112.2(14) . . ? C55A O1A Sn1A 119.0(11) . . ? C59A O1A Sn1A 126.6(11) . . ? C60A O2A C63A 107.7(14) . . ? C60A O2A Sn2A 126.5(11) . . ? C63A O2A Sn2A 122.9(10) . . ? C64A O3A C67A 111.6(14) . . ? C64A O3A Sn3A 120.8(11) . . ? C67A O3A Sn3A 125.9(11) . . ? C6A C1A N1A 126.2(18) . . ? C6A C1A C2A 116.3(18) . . ? N1A C1A C2A 117.5(16) . . ? C3A C2A N2A 126.9(17) . . ? C3A C2A C1A 119.3(18) . . ? N2A C2A C1A 113.8(17) . . ? C2A C3A C4A 122(2) . . ? C3A C4A C5A 120(2) . . ? C6A C5A C4A 117(2) . . ? C5A C6A C1A 125(2) . . ? N2A C7A C8A 115.5(15) . . ? C10A C8A C11A 109.1(15) . . ? C10A C8A C7A 110.9(16) . . ? C11A C8A C7A 112.9(15) . . ? C10A C8A C9A 109.9(16) . . ? C11A C8A C9A 108.9(16) . . ? C7A C8A C9A 105.0(15) . . ? N3A C11A C8A 119.7(16) . . ? N3A C12A C17A 124.9(18) . . ? N3A C12A C13A 116.8(15) . . ? C17A C12A C13A 118.3(17) . . ? N4A C13A C14A 125.2(18) . . ? N4A C13A C12A 116.3(16) . . ? C14A C13A C12A 118.5(16) . . ? C13A C14A C15A 122(2) . . ? C16A C15A C14A 119.4(19) . . ? C17A C16A C15A 120.9(19) . . ? C16A C17A C12A 120.7(19) . . ? N1A C18A C19A 115.5(16) . . ? C20A C19A C22A 109.0(19) . . ? C20A C19A C18A 105.4(17) . . ? C22A C19A C18A 111.4(16) . . ? C20A C19A C21A 109.0(18) . . ? C22A C19A C21A 109.5(18) . . ? C18A C19A C21A 112.4(17) . . ? N4A C23A C24A 115.3(15) . . ? C27A C24A C25A 108.6(16) . . ? C27A C24A C23A 112.2(16) . . ? C25A C24A C23A 106.9(16) . . ? C27A C24A C26A 110.7(17) . . ? C25A C24A C26A 109.2(17) . . ? C23A C24A C26A 109.2(14) . . ? N5A C28A C33A 125.2(15) . . ? N5A C28A C29A 117.7(14) . . ? C33A C28A C29A 117.1(16) . . ? C30A C29A N6A 125.1(17) . . ? C30A C29A C28A 119.2(16) . . ? N6A C29A C28A 115.7(15) . . ? C29A C30A C31A 121.3(19) . . ? C32A C31A C30A 120.9(18) . . ? C31A C32A C33A 119.3(17) . . ? C32A C33A C28A 122.1(17) . . ? N6A C34A C35A 118.3(14) . . ? C37A C35A C36A 110.7(15) . . ? C37A C35A C38A 110.7(15) . . ? C36A C35A C38A 104.6(15) . . ? C37A C35A C34A 108.7(16) . . ? C36A C35A C34A 110.7(15) . . ? C38A C35A C34A 111.3(14) . . ? N7A C38A C35A 116.1(15) . . ? N7A C39A C40A 117.7(15) . . ? N7A C39A C44A 123.4(16) . . ? C40A C39A C44A 119.0(17) . . ? N8A C40A C39A 115.5(16) . . ? N8A C40A C41A 124.6(17) . . ? C39A C40A C41A 119.9(17) . . ? C42A C41A C40A 120.6(18) . . ? C43A C42A C41A 120.1(19) . . ? C42A C43A C44A 120.9(19) . . ? C39A C44A C43A 119.4(18) . . ? N5A C45A C46A 117.4(16) . . ? C49A C46A C47A 108.6(19) . . ? C49A C46A C48A 108.8(16) . . ? C47A C46A C48A 111.5(17) . . ? C49A C46A C45A 108.7(16) . . ? C47A C46A C45A 112.7(16) . . ? C48A C46A C45A 106.4(17) . . ? N8A C50A C51A 115.9(15) . . ? C54A C51A C50A 112.5(16) . . ? C54A C51A C52A 108.9(16) . . ? C50A C51A C52A 112.4(15) . . ? C54A C51A C53A 108.6(15) . . ? C50A C51A C53A 107.4(15) . . ? C52A C51A C53A 106.8(16) . . ? O1A C55A C56A 105.5(17) . . ? C55A C56A C57A 105.8(18) . . ? C59A C57A C56A 111(2) . . ? C57A C59A O1A 104.8(18) . . ? C61A C60A O2A 104.1(18) . . ? C60A C61A C62A 111(2) . . ? C61A C62A C63A 104.9(18) . . ? O2A C63A C62A 105.4(14) . . ? O3A C64A C65A 105.8(16) . . ? C64A C65A C66A 100.6(18) . . ? C67A C66A C65A 102.1(18) . . ? O3A C67A C66A 105.2(16) . . ? Sn3B Pt1B Sn1B 119.95(5) . . ? Sn3B Pt1B Sn2B 109.84(5) . . ? Sn1B Pt1B Sn2B 101.51(5) . . ? Sn3B Pt1B Sn4B 100.25(5) . . ? Sn1B Pt1B Sn4B 106.33(5) . . ? Sn2B Pt1B Sn4B 120.09(5) . . ? N2B Sn1B N1B 81.2(6) . . ? N2B Sn1B O1B 95.8(5) . . ? N1B Sn1B O1B 84.5(5) . . ? N2B Sn1B Pt1B 125.2(4) . . ? N1B Sn1B Pt1B 144.4(4) . . ? O1B Sn1B Pt1B 112.3(3) . . ? N3B Sn2B N4B 79.9(7) . . ? N3B Sn2B O2B 99.0(6) . . ? N4B Sn2B O2B 83.1(5) . . ? N3B Sn2B Pt1B 125.7(4) . . ? N4B Sn2B Pt1B 147.1(5) . . ? O2B Sn2B Pt1B 109.1(3) . . ? N6B Sn3B N5B 81.5(6) . . ? N6B Sn3B Pt1B 126.3(4) . . ? N5B Sn3B Pt1B 145.7(4) . . ? N6B Sn3B O3B 92.4(5) . . ? N5B Sn3B O3B 86.4(5) . . ? Pt1B Sn3B O3B 109.2(3) . . ? N7B Sn4B N8B 80.8(6) . . ? N7B Sn4B O4B 96.5(5) . . ? N8B Sn4B O4B 86.1(5) . . ? N7B Sn4B Pt1B 124.6(4) . . ? N8B Sn4B Pt1B 144.3(5) . . ? O4B Sn4B Pt1B 112.0(3) . . ? C1B N1B C18B 122.1(15) . . ? C1B N1B Sn1B 113.1(11) . . ? C18B N1B Sn1B 124.0(12) . . ? C2B N2B C7B 118.5(15) . . ? C2B N2B Sn1B 114.9(11) . . ? C7B N2B Sn1B 126.1(12) . . ? C12B N3B C11B 117.3(16) . . ? C12B N3B Sn2B 117.4(14) . . ? C11B N3B Sn2B 123.7(12) . . ? C13B N4B C23B 124.1(16) . . ? C13B N4B Sn2B 111.8(13) . . ? C23B N4B Sn2B 122.9(13) . . ? C28B N5B C45B 121.5(16) . . ? C28B N5B Sn3B 113.3(12) . . ? C45B N5B Sn3B 124.5(13) . . ? C29B N6B C34B 120.3(15) . . ? C29B N6B Sn3B 113.8(12) . . ? C34B N6B Sn3B 125.6(11) . . ? C39B N7B C38B 122.5(15) . . ? C39B N7B Sn4B 111.9(12) . . ? C38B N7B Sn4B 124.7(11) . . ? C40B N8B C50B 122.6(16) . . ? C40B N8B Sn4B 112.3(12) . . ? C50B N8B Sn4B 124.1(12) . . ? C55B O1B C58B 111.0(15) . . ? C55B O1B Sn1B 123.5(11) . . ? C58B O1B Sn1B 124.6(12) . . ? C62B O2B C59B 107.3(14) . . ? C62B O2B Sn2B 121.0(10) . . ? C59B O2B Sn2B 126.6(11) . . ? C63B O3B C64B 102.5(14) . . ? C63B O3B Sn3B 121.7(12) . . ? C64B O3B Sn3B 122.1(12) . . ? C67B O4B C70B 110.7(15) . . ? C67B O4B Sn4B 125.6(13) . . ? C70B O4B Sn4B 120.2(10) . . ? N1B C1B C6B 126.1(18) . . ? N1B C1B C2B 117.4(16) . . ? C6B C1B C2B 116.4(17) . . ? C3B C2B N2B 127.2(18) . . ? C3B C2B C1B 119.7(18) . . ? N2B C2B C1B 113.0(16) . . ? C2B C3B C4B 120(2) . . ? C5B C4B C3B 121(2) . . ? C6B C5B C4B 119(2) . . ? C5B C6B C1B 123(2) . . ? N2B C7B C8B 117.8(15) . . ? C9B C8B C7B 107.0(16) . . ? C9B C8B C11B 112.8(17) . . ? C7B C8B C11B 111.0(16) . . ? C9B C8B C10B 111.7(18) . . ? C7B C8B C10B 109.6(17) . . ? C11B C8B C10B 104.7(17) . . ? N3B C11B C8B 116.7(16) . . ? C17B C12B N3B 128(2) . . ? C17B C12B C13B 119.8(18) . . ? N3B C12B C13B 111.8(19) . . ? C12B C13B N4B 119.1(18) . . ? C12B C13B C14B 116(2) . . ? N4B C13B C14B 125(2) . . ? C15B C14B C13B 124(2) . . ? C14B C15B C16B 117(2) . . ? C15B C16B C17B 122(2) . . ? C12B C17B C16B 121(2) . . ? N1B C18B C19B 117.4(15) . . ? C22B C19B C21B 110.3(16) . . ? C22B C19B C18B 111.1(16) . . ? C21B C19B C18B 107.7(16) . . ? C22B C19B C20B 109.8(17) . . ? C21B C19B C20B 107.3(17) . . ? C18B C19B C20B 110.5(15) . . ? N4B C23B C24B 114.7(18) . . ? C25B C24B C23B 116(2) . . ? C25B C24B C27B 109(2) . . ? C23B C24B C27B 110.5(18) . . ? C25B C24B C26B 111(2) . . ? C23B C24B C26B 106(2) . . ? C27B C24B C26B 104(2) . . ? C33B C28B N5B 124(2) . . ? C33B C28B C29B 120(2) . . ? N5B C28B C29B 115.6(17) . . ? C30B C29B N6B 126.4(19) . . ? C30B C29B C28B 118(2) . . ? N6B C29B C28B 115.6(17) . . ? C29B C30B C31B 118(2) . . ? C32B C31B C30B 125(2) . . ? C31B C32B C33B 116(2) . . ? C28B C33B C32B 122(2) . . ? N6B C34B C35B 114.6(14) . . ? C38B C35B C36B 108.2(14) . . ? C38B C35B C34B 113.7(14) . . ? C36B C35B C34B 111.9(15) . . ? C38B C35B C37B 111.1(15) . . ? C36B C35B C37B 107.2(14) . . ? C34B C35B C37B 104.7(14) . . ? N7B C38B C35B 120.6(16) . . ? C40B C39B C44B 119.0(18) . . ? C40B C39B N7B 117.0(17) . . ? C44B C39B N7B 124.0(18) . . ? C39B C40B C41B 118.5(18) . . ? C39B C40B N8B 117.9(17) . . ? C41B C40B N8B 123.6(19) . . ? C40B C41B C42B 120(2) . . ? C43B C42B C41B 122.1(19) . . ? C42B C43B C44B 118(2) . . ? C43B C44B C39B 122(2) . . ? N5B C45B C46B 117.0(19) . . ? C49B C46B C45B 113.0(18) . . ? C49B C46B C47B 114(2) . . ? C45B C46B C47B 108.2(19) . . ? C49B C46B C48B 107(2) . . ? C45B C46B C48B 104(2) . . ? C47B C46B C48B 110(2) . . ? N8B C50B C52B 118.6(16) . . ? C50B C52B C53B 107.0(18) . . ? C50B C52B C51B 112.1(16) . . ? C53B C52B C51B 110.0(17) . . ? C50B C52B C54B 111.3(16) . . ? C53B C52B C54B 108.9(17) . . ? C51B C52B C54B 107.5(17) . . ? O1B C55B C56B 106.8(16) . . ? C57B C56B C55B 104.4(17) . . ? C56B C57B C58B 101.6(17) . . ? O1B C58B C57B 103.2(17) . . ? C60B C59B O2B 107.2(19) . . ? C59B C60B C61B 109(2) . . ? C60B C61B C62B 105.1(19) . . ? O2B C62B C61B 107.4(16) . . ? O3B C63B C66B 106.1(16) . . ? O3B C64B C65B 108.2(18) . . ? C64B C65B C66B 102.4(19) . . ? C65B C66B C63B 106.0(18) . . ? C68B C67B O4B 108(2) . . ? C67B C68B C69B 112(2) . . ? C68B C69B C70B 99.2(19) . . ? O4B C70B C69B 106.3(16) . . ? C11 C11 C12 125(4) 2_656 . ? C13 C12 C11 118(3) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 23.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.279 _refine_diff_density_min -1.471 _refine_diff_density_rms 0.243 data_sad _database_code_depnum_ccdc_archive 'CCDC 695455' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C76 H108 N8 O4 Pt Sn4' _chemical_formula_weight 1867.55 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' Sn Sn -0.6537 1.4246 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.613(3) _cell_length_b 15.821(4) _cell_length_c 19.181(4) _cell_angle_alpha 113.777(4) _cell_angle_beta 90.345(4) _cell_angle_gamma 93.628(4) _cell_volume 3770.6(14) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 900 _cell_measurement_theta_min 1 _cell_measurement_theta_max 22.5 _exptl_crystal_description 'transparent blocks' _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.645 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1860 _exptl_absorpt_coefficient_mu 3.207 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7612 _exptl_absorpt_correction_T_max 0.8561 _exptl_absorpt_process_details ; Corrections were done with the SADABS program, utilizing the none merged raw data obtained from the integration process. Integration and final cell refinement were done with SAINT. SADABS reports ratio of Tmin/Tmax = 0.725582 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'Omega and Phi scans' _diffrn_detector_area_resol_mean 80 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31055 _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_av_sigmaI/netI 0.0636 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.16 _diffrn_reflns_theta_max 30.05 _reflns_number_total 20064 _reflns_number_gt 15416 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker AXS, 2000)' _computing_cell_refinement 'SAINT (Bruker AXS, 2000)' _computing_data_reduction 'SAINT,SADABS (Bruker AXS, 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; ORTEP3,L.J. Farrugia, J. Appl. Cryst. (1997) 30, 565 ; _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+3.2301P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20064 _refine_ls_number_parameters 854 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0649 _refine_ls_R_factor_gt 0.0428 _refine_ls_wR_factor_ref 0.0941 _refine_ls_wR_factor_gt 0.0870 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.007 _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 0.156281(12) 0.131590(12) 0.314956(10) 0.01866(4) Uani 1 1 d . . . Sn1 Sn 0.05769(2) 0.01296(2) 0.343918(19) 0.02360(7) Uani 1 1 d . . . Sn2 Sn 0.23012(2) 0.24901(2) 0.437261(18) 0.02309(7) Uani 1 1 d . . . N1 N 0.0541(3) -0.1269(3) 0.3119(2) 0.0229(8) Uani 1 1 d . . . N2 N -0.0574(3) -0.0030(3) 0.4054(2) 0.0227(8) Uani 1 1 d . . . N3 N 0.1772(3) 0.3636(3) 0.5196(2) 0.0237(8) Uani 1 1 d . . . N4 N 0.3610(3) 0.3204(3) 0.4846(2) 0.0245(8) Uani 1 1 d . . . C1 C 0.2688(5) -0.2734(5) 0.2225(4) 0.0530(18) Uani 1 1 d . . . H1A H 0.3279 -0.2910 0.2413 0.079 Uiso 1 1 calc R . . H1B H 0.2878 -0.2424 0.1890 0.079 Uiso 1 1 calc R . . H1C H 0.2257 -0.3290 0.1939 0.079 Uiso 1 1 calc R . . C2 C 0.2140(4) -0.2076(4) 0.2900(3) 0.0337(12) Uani 1 1 d . . . C3 C 0.1884(4) -0.2536(4) 0.3433(4) 0.0402(14) Uani 1 1 d . . . H3A H 0.2491 -0.2665 0.3638 0.060 Uiso 1 1 calc R . . H3B H 0.1488 -0.3118 0.3155 0.060 Uiso 1 1 calc R . . H3C H 0.1508 -0.2124 0.3853 0.060 Uiso 1 1 calc R . . C4 C 0.2802(4) -0.1190(4) 0.3321(4) 0.0496(17) Uani 1 1 d . . . H4A H 0.2442 -0.0752 0.3738 0.074 Uiso 1 1 calc R . . H4B H 0.2993 -0.0910 0.2966 0.074 Uiso 1 1 calc R . . H4C H 0.3393 -0.1341 0.3528 0.074 Uiso 1 1 calc R . . C5 C 0.1210(4) -0.1854(3) 0.2567(3) 0.0266(10) Uani 1 1 d . . . H5A H 0.1417 -0.1545 0.2228 0.032 Uiso 1 1 calc R . . H5B H 0.0840 -0.2445 0.2247 0.032 Uiso 1 1 calc R . . C6 C -0.0301(3) -0.1628(3) 0.3343(3) 0.0235(10) Uani 1 1 d . . . C7 C -0.0886(3) -0.0958(3) 0.3873(3) 0.0215(9) Uani 1 1 d . . . C8 C -0.1729(3) -0.1253(3) 0.4148(3) 0.0254(10) Uani 1 1 d . . . H8 H -0.2092 -0.0813 0.4530 0.030 Uiso 1 1 calc R . . C9 C -0.2040(3) -0.2192(3) 0.3863(3) 0.0270(10) Uani 1 1 d . . . H9 H -0.2628 -0.2388 0.4036 0.032 Uiso 1 1 calc R . . C10 C -0.1490(4) -0.2840(3) 0.3326(3) 0.0302(11) Uani 1 1 d . . . H10 H -0.1707 -0.3478 0.3130 0.036 Uiso 1 1 calc R . . C11 C -0.0629(4) -0.2562(3) 0.3075(3) 0.0270(10) Uani 1 1 d . . . H11 H -0.0254 -0.3015 0.2715 0.032 Uiso 1 1 calc R . . C12 C -0.1108(3) 0.0703(3) 0.4615(3) 0.0254(10) Uani 1 1 d . . . H12A H -0.0902 0.0781 0.5135 0.030 Uiso 1 1 calc R . . H12B H -0.1823 0.0521 0.4545 0.030 Uiso 1 1 calc R . . C13 C -0.0914(3) 0.1616(3) 0.4538(3) 0.0231(10) Uani 1 1 d . . . C14 C -0.1500(3) 0.1830(3) 0.4051(3) 0.0266(10) Uani 1 1 d . . . H14 H -0.2006 0.1390 0.3750 0.032 Uiso 1 1 calc R . . C15 C -0.1365(3) 0.2673(3) 0.3993(3) 0.0282(11) Uani 1 1 d . . . H15 H -0.1775 0.2813 0.3656 0.034 Uiso 1 1 calc R . . C16 C -0.0619(3) 0.3316(3) 0.4435(3) 0.0271(10) Uani 1 1 d . . . H16 H -0.0525 0.3899 0.4401 0.033 Uiso 1 1 calc R . . C17 C -0.0012(3) 0.3112(3) 0.4923(3) 0.0209(9) Uani 1 1 d . . . C18 C -0.0168(3) 0.2263(3) 0.4978(3) 0.0238(10) Uani 1 1 d . . . H18 H 0.0237 0.2123 0.5316 0.029 Uiso 1 1 calc R . . C19 C 0.0763(3) 0.3832(3) 0.5417(3) 0.0263(10) Uani 1 1 d . . . H19A H 0.0632 0.4435 0.5408 0.032 Uiso 1 1 calc R . . H19B H 0.0699 0.3893 0.5949 0.032 Uiso 1 1 calc R . . C20 C 0.2509(4) 0.4286(3) 0.5631(3) 0.0260(10) Uani 1 1 d . . . C21 C 0.3497(4) 0.4069(3) 0.5434(3) 0.0267(10) Uani 1 1 d . . . C22 C 0.4267(4) 0.4729(4) 0.5814(3) 0.0343(12) Uani 1 1 d . . . H22 H 0.4927 0.4608 0.5669 0.041 Uiso 1 1 calc R . . C23 C 0.4070(4) 0.5566(4) 0.6405(3) 0.0402(14) Uani 1 1 d . . . H23 H 0.4596 0.6008 0.6663 0.048 Uiso 1 1 calc R . . C24 C 0.3117(4) 0.5754(4) 0.6616(3) 0.0382(13) Uani 1 1 d . . . H24 H 0.2991 0.6321 0.7025 0.046 Uiso 1 1 calc R . . C25 C 0.2337(4) 0.5118(3) 0.6233(3) 0.0317(11) Uani 1 1 d . . . H25 H 0.1682 0.5253 0.6385 0.038 Uiso 1 1 calc R . . C26 C 0.4567(3) 0.2873(3) 0.4600(3) 0.0272(10) Uani 1 1 d . . . H26A H 0.5040 0.3419 0.4721 0.033 Uiso 1 1 calc R . . H26B H 0.4529 0.2537 0.4038 0.033 Uiso 1 1 calc R . . C27 C 0.4992(4) 0.2238(4) 0.4936(3) 0.0305(11) Uani 1 1 d . . . C28 C 0.6037(4) 0.2052(5) 0.4645(4) 0.0457(15) Uani 1 1 d . . . H28A H 0.6013 0.1770 0.4087 0.069 Uiso 1 1 calc R . . H28B H 0.6321 0.1629 0.4837 0.069 Uiso 1 1 calc R . . H28C H 0.6447 0.2637 0.4827 0.069 Uiso 1 1 calc R . . C29 C 0.5031(4) 0.2697(4) 0.5811(3) 0.0333(12) Uani 1 1 d . . . H29A H 0.5469 0.3264 0.5985 0.050 Uiso 1 1 calc R . . H29B H 0.5282 0.2269 0.6012 0.050 Uiso 1 1 calc R . . H29C H 0.4368 0.2850 0.5995 0.050 Uiso 1 1 calc R . . C30 C 0.4364(4) 0.1318(4) 0.4674(4) 0.0389(13) Uani 1 1 d . . . H30A H 0.3702 0.1433 0.4873 0.058 Uiso 1 1 calc R . . H30B H 0.4670 0.0905 0.4865 0.058 Uiso 1 1 calc R . . H30C H 0.4320 0.1028 0.4116 0.058 Uiso 1 1 calc R . . Sn3 Sn 0.24322(2) 0.04197(2) 0.196977(18) 0.02236(7) Uani 1 1 d . . . Sn4 Sn 0.04573(2) 0.22932(2) 0.281007(19) 0.02291(7) Uani 1 1 d . . . N5 N 0.3821(3) 0.0017(3) 0.1692(2) 0.0267(9) Uani 1 1 d . . . N6 N 0.2092(3) -0.0866(3) 0.1114(2) 0.0241(8) Uani 1 1 d . . . N7 N -0.0495(3) 0.2189(3) 0.1954(2) 0.0253(8) Uani 1 1 d . . . N8 N 0.0586(3) 0.3636(3) 0.2908(2) 0.0261(9) Uani 1 1 d . . . C31 C 0.6151(4) 0.1670(4) 0.2366(4) 0.0413(14) Uani 1 1 d . . . H31A H 0.6563 0.1174 0.2344 0.062 Uiso 1 1 calc R . . H31B H 0.5961 0.2013 0.2892 0.062 Uiso 1 1 calc R . . H31C H 0.6522 0.2092 0.2188 0.062 Uiso 1 1 calc R . . C32 C 0.5229(4) 0.1251(3) 0.1857(3) 0.0293(11) Uani 1 1 d . . . C33 C 0.5517(5) 0.0794(4) 0.1032(3) 0.0495(17) Uani 1 1 d . . . H33A H 0.5802 0.1267 0.0869 0.074 Uiso 1 1 calc R . . H33B H 0.4933 0.0476 0.0711 0.074 Uiso 1 1 calc R . . H33C H 0.6004 0.0345 0.0983 0.074 Uiso 1 1 calc R . . C34 C 0.4552(4) 0.2027(4) 0.1949(4) 0.0415(14) Uani 1 1 d . . . H34A H 0.4913 0.2508 0.1835 0.062 Uiso 1 1 calc R . . H34B H 0.4331 0.2295 0.2475 0.062 Uiso 1 1 calc R . . H34C H 0.3979 0.1772 0.1598 0.062 Uiso 1 1 calc R . . C35 C 0.4714(3) 0.0544(3) 0.2125(3) 0.0270(10) Uani 1 1 d . . . H35A H 0.5196 0.0096 0.2114 0.032 Uiso 1 1 calc R . . H35B H 0.4539 0.0879 0.2663 0.032 Uiso 1 1 calc R . . C36 C 0.3857(4) -0.0877(3) 0.1135(3) 0.0262(10) Uani 1 1 d . . . C37 C 0.2915(3) -0.1350(3) 0.0820(3) 0.0253(10) Uani 1 1 d . . . C38 C 0.2890(4) -0.2247(4) 0.0261(3) 0.0338(12) Uani 1 1 d . . . H38 H 0.2274 -0.2556 0.0035 0.041 Uiso 1 1 calc R . . C39 C 0.3745(4) -0.2700(4) 0.0025(3) 0.0396(13) Uani 1 1 d . . . H39 H 0.3710 -0.3319 -0.0350 0.048 Uiso 1 1 calc R . . C40 C 0.4643(4) -0.2255(4) 0.0333(3) 0.0381(13) Uani 1 1 d . . . H40 H 0.5227 -0.2568 0.0172 0.046 Uiso 1 1 calc R . . C41 C 0.4703(4) -0.1349(4) 0.0879(3) 0.0349(12) Uani 1 1 d . . . H41 H 0.5330 -0.1047 0.1082 0.042 Uiso 1 1 calc R . . C42 C 0.1137(4) -0.1311(3) 0.0770(3) 0.0303(11) Uani 1 1 d . . . H42A H 0.1072 -0.1937 0.0772 0.036 Uiso 1 1 calc R . . H42B H 0.1114 -0.1387 0.0232 0.036 Uiso 1 1 calc R . . C43 C 0.0279(3) -0.0792(3) 0.1162(3) 0.0263(10) Uani 1 1 d . . . C44 C -0.0325(3) -0.1147(3) 0.1577(3) 0.0280(11) Uani 1 1 d . . . H44 H -0.0187 -0.1714 0.1605 0.034 Uiso 1 1 calc R . . C45 C -0.1124(4) -0.0688(4) 0.1950(3) 0.0318(11) Uani 1 1 d . . . H45 H -0.1522 -0.0936 0.2237 0.038 Uiso 1 1 calc R . . C46 C -0.1344(4) 0.0130(4) 0.1906(3) 0.0296(11) Uani 1 1 d . . . H46 H -0.1888 0.0446 0.2170 0.036 Uiso 1 1 calc R . . C47 C -0.0780(4) 0.0491(3) 0.1482(3) 0.0281(11) Uani 1 1 d . . . C48 C 0.0028(4) 0.0024(3) 0.1112(3) 0.0282(11) Uani 1 1 d . . . H48 H 0.0418 0.0268 0.0818 0.034 Uiso 1 1 calc R . . C49 C -0.1040(4) 0.1359(3) 0.1407(3) 0.0316(11) Uani 1 1 d . . . H49A H -0.0903 0.1302 0.0884 0.038 Uiso 1 1 calc R . . H49B H -0.1755 0.1427 0.1481 0.038 Uiso 1 1 calc R . . C50 C -0.0679(3) 0.3037(3) 0.1942(3) 0.0253(10) Uani 1 1 d . . . C51 C -0.0082(3) 0.3814(3) 0.2447(3) 0.0245(10) Uani 1 1 d . . . C52 C -0.0223(4) 0.4688(3) 0.2453(3) 0.0303(11) Uani 1 1 d . . . H52 H 0.0169 0.5217 0.2785 0.036 Uiso 1 1 calc R . . C53 C -0.0941(4) 0.4779(4) 0.1968(3) 0.0358(12) Uani 1 1 d . . . H53 H -0.1025 0.5373 0.1972 0.043 Uiso 1 1 calc R . . C54 C -0.1528(4) 0.4029(4) 0.1489(3) 0.0372(13) Uani 1 1 d . . . H54 H -0.2018 0.4104 0.1167 0.045 Uiso 1 1 calc R . . C55 C -0.1400(4) 0.3161(4) 0.1478(3) 0.0337(12) Uani 1 1 d . . . H55 H -0.1810 0.2642 0.1150 0.040 Uiso 1 1 calc R . . C56 C 0.1166(4) 0.4389(3) 0.3517(3) 0.0287(11) Uani 1 1 d . . . H56A H 0.1226 0.4216 0.3956 0.034 Uiso 1 1 calc R . . H56B H 0.0790 0.4949 0.3683 0.034 Uiso 1 1 calc R . . C57 C 0.2216(4) 0.4649(3) 0.3323(3) 0.0309(11) Uani 1 1 d . . . C58 C 0.2594(4) 0.5513(4) 0.4008(4) 0.0457(15) Uani 1 1 d . . . H58A H 0.3266 0.5701 0.3921 0.069 Uiso 1 1 calc R . . H58B H 0.2593 0.5380 0.4464 0.069 Uiso 1 1 calc R . . H58C H 0.2165 0.6015 0.4078 0.069 Uiso 1 1 calc R . . C59 C 0.2897(4) 0.3878(4) 0.3227(4) 0.0440(15) Uani 1 1 d . . . H59A H 0.3538 0.4024 0.3057 0.066 Uiso 1 1 calc R . . H59B H 0.2604 0.3290 0.2846 0.066 Uiso 1 1 calc R . . H59C H 0.2984 0.3827 0.3715 0.066 Uiso 1 1 calc R . . C60 C 0.2223(4) 0.4816(4) 0.2597(3) 0.0409(14) Uani 1 1 d . . . H60A H 0.1809 0.5323 0.2654 0.061 Uiso 1 1 calc R . . H60B H 0.1967 0.4252 0.2168 0.061 Uiso 1 1 calc R . . H60C H 0.2899 0.4981 0.2500 0.061 Uiso 1 1 calc R . . O1 O 0.2237(3) 0.1041(2) 0.0996(2) 0.0299(8) Uani 1 1 d . C . C61 C 0.1981(5) 0.1945(4) 0.1067(4) 0.0415(14) Uani 1 1 d . . . H61A H 0.2436 0.2440 0.1434 0.050 Uiso 0.70 1 calc PR A 1 H61B H 0.1298 0.2057 0.1236 0.050 Uiso 0.70 1 calc PR A 1 H61C H 0.2092 0.2399 0.1601 0.050 Uiso 0.30 1 calc PR A 2 H61D H 0.1277 0.1921 0.0923 0.050 Uiso 0.30 1 calc PR A 2 C62 C 0.2582(4) 0.0540(4) 0.0229(3) 0.0356(12) Uani 1 1 d . . . H62A H 0.2069 0.0067 -0.0089 0.043 Uiso 1 1 calc R C . H62B H 0.3182 0.0227 0.0248 0.043 Uiso 1 1 calc R . . C63 C 0.2798(6) 0.1234(5) -0.0088(4) 0.0574(19) Uani 1 1 d . C . H63A H 0.3479 0.1518 0.0052 0.069 Uiso 0.70 1 calc PR B 1 H63B H 0.2711 0.0954 -0.0651 0.069 Uiso 0.70 1 calc PR B 1 H63C H 0.2367 0.1097 -0.0544 0.069 Uiso 0.30 1 calc PR B 2 H63D H 0.3492 0.1221 -0.0242 0.069 Uiso 0.30 1 calc PR B 2 C64 C 0.2088(8) 0.1905(7) 0.0255(6) 0.052(2) Uani 0.70 1 d P C 1 H64A H 0.1450 0.1710 -0.0034 0.062 Uiso 0.70 1 calc PR C 1 H64B H 0.2325 0.2518 0.0272 0.062 Uiso 0.70 1 calc PR C 1 C64A C 0.2608(15) 0.2231(14) 0.0554(12) 0.037(4) Uiso 0.30 1 d P C 2 H64C H 0.3229 0.2575 0.0816 0.045 Uiso 0.30 1 calc PR C 2 H64D H 0.2254 0.2608 0.0343 0.045 Uiso 0.30 1 calc PR C 2 O2 O 0.6625(3) 0.9107(3) 0.2237(3) 0.0484(11) Uani 1 1 d . . . C65 C 0.6455(5) 0.8141(5) 0.2064(4) 0.0562(18) Uani 1 1 d . . . H65A H 0.7052 0.7890 0.2183 0.067 Uiso 1 1 calc R . . H65B H 0.6263 0.7788 0.1519 0.067 Uiso 1 1 calc R . . C66 C 0.5622(6) 0.8091(5) 0.2569(5) 0.068(2) Uani 1 1 d . . . H66A H 0.4977 0.7995 0.2298 0.081 Uiso 1 1 calc R . . H66B H 0.5692 0.7580 0.2735 0.081 Uiso 1 1 calc R . . C67 C 0.5718(6) 0.9015(5) 0.3240(5) 0.071(2) Uani 1 1 d . . . H67A H 0.5896 0.8941 0.3713 0.086 Uiso 1 1 calc R . . H67B H 0.5095 0.9326 0.3313 0.086 Uiso 1 1 calc R . . C68 C 0.6531(5) 0.9557(5) 0.3034(4) 0.0513(17) Uani 1 1 d . . . H68A H 0.6361 1.0204 0.3176 0.062 Uiso 1 1 calc R . . H68B H 0.7156 0.9565 0.3303 0.062 Uiso 1 1 calc R . . O3 O 0.3603(6) 0.4489(8) 0.8533(5) 0.152(4) Uani 1 1 d . . . C69 C 0.3855(7) 0.4600(7) 0.7889(5) 0.085(3) Uani 1 1 d . . . H69A H 0.3473 0.5081 0.7830 0.102 Uiso 1 1 calc R . . H69B H 0.3717 0.4013 0.7435 0.102 Uiso 1 1 calc R . . C70 C 0.4876(8) 0.4872(12) 0.7963(7) 0.150(6) Uani 1 1 d . . . H70A H 0.5226 0.4402 0.7552 0.180 Uiso 1 1 calc R . . H70B H 0.4981 0.5468 0.7909 0.180 Uiso 1 1 calc R . . C71 C 0.5268(7) 0.4973(9) 0.8680(6) 0.112(4) Uani 1 1 d . . . H71A H 0.5432 0.5632 0.9016 0.135 Uiso 1 1 calc R . . H71B H 0.5865 0.4627 0.8622 0.135 Uiso 1 1 calc R . . C72 C 0.4439(9) 0.4566(9) 0.8983(6) 0.111(4) Uani 1 1 d . . . H72A H 0.4591 0.3949 0.8955 0.134 Uiso 1 1 calc R . . H72B H 0.4333 0.4972 0.9522 0.134 Uiso 1 1 calc R . . O4 O 0.9452(6) 0.6458(5) 0.0759(5) 0.131(3) Uani 1 1 d . . . C73 C 0.8453(7) 0.6339(8) 0.0764(6) 0.094(3) Uani 1 1 d . . . H73A H 0.8152 0.6906 0.0795 0.113 Uiso 1 1 calc R . . H73B H 0.8257 0.6217 0.1213 0.113 Uiso 1 1 calc R . . C74 C 0.8117(8) 0.5565(8) 0.0072(7) 0.116(4) Uani 1 1 d . . . H74A H 0.7473 0.5669 -0.0111 0.139 Uiso 1 1 calc R . . H74B H 0.8053 0.4985 0.0153 0.139 Uiso 1 1 calc R . . C75 C 0.8901(9) 0.5518(8) -0.0490(6) 0.101(3) Uani 1 1 d . . . H75A H 0.9178 0.4904 -0.0695 0.122 Uiso 1 1 calc R . . H75B H 0.8635 0.5641 -0.0920 0.122 Uiso 1 1 calc R . . C76 C 0.9653(9) 0.6254(8) -0.0035(8) 0.123(5) Uani 1 1 d . . . H76A H 1.0323 0.6038 -0.0156 0.147 Uiso 1 1 calc R . . H76B H 0.9603 0.6813 -0.0141 0.147 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 0.01790(8) 0.01571(8) 0.02197(9) 0.00735(6) 0.00141(6) 0.00006(6) Sn1 0.02331(15) 0.01855(15) 0.03137(18) 0.01269(13) 0.00568(13) 0.00039(12) Sn2 0.02094(15) 0.01962(15) 0.02516(16) 0.00548(12) -0.00137(12) 0.00086(12) N1 0.0229(19) 0.0187(18) 0.029(2) 0.0108(16) 0.0065(16) 0.0047(15) N2 0.0242(19) 0.0171(18) 0.029(2) 0.0111(16) 0.0029(16) 0.0007(15) N3 0.0212(18) 0.0198(19) 0.028(2) 0.0082(16) 0.0006(16) -0.0006(15) N4 0.0208(18) 0.023(2) 0.030(2) 0.0106(17) 0.0021(16) 0.0021(15) C1 0.047(4) 0.064(4) 0.060(4) 0.034(4) 0.026(3) 0.029(3) C2 0.030(3) 0.031(3) 0.049(3) 0.023(3) 0.012(2) 0.011(2) C3 0.038(3) 0.037(3) 0.059(4) 0.031(3) 0.009(3) 0.012(2) C4 0.031(3) 0.045(4) 0.085(5) 0.039(4) -0.007(3) 0.003(3) C5 0.031(2) 0.022(2) 0.030(3) 0.013(2) 0.008(2) 0.0061(19) C6 0.022(2) 0.021(2) 0.028(2) 0.0104(19) 0.0032(18) 0.0010(18) C7 0.019(2) 0.020(2) 0.027(2) 0.0115(18) -0.0018(18) -0.0009(17) C8 0.022(2) 0.025(2) 0.030(3) 0.013(2) 0.0019(19) -0.0001(18) C9 0.020(2) 0.028(2) 0.038(3) 0.018(2) 0.002(2) -0.0028(19) C10 0.031(3) 0.019(2) 0.039(3) 0.012(2) -0.002(2) -0.0033(19) C11 0.030(2) 0.016(2) 0.033(3) 0.0089(19) 0.003(2) -0.0013(18) C12 0.025(2) 0.023(2) 0.028(2) 0.011(2) 0.0066(19) -0.0026(18) C13 0.018(2) 0.020(2) 0.030(2) 0.0076(19) 0.0072(18) 0.0028(17) C14 0.021(2) 0.023(2) 0.037(3) 0.012(2) 0.001(2) 0.0019(18) C15 0.024(2) 0.027(2) 0.039(3) 0.018(2) 0.001(2) 0.0070(19) C16 0.025(2) 0.024(2) 0.035(3) 0.015(2) 0.009(2) 0.0055(19) C17 0.0158(19) 0.020(2) 0.026(2) 0.0082(18) 0.0041(17) 0.0034(16) C18 0.022(2) 0.022(2) 0.028(2) 0.0098(19) 0.0028(18) 0.0033(18) C19 0.028(2) 0.019(2) 0.028(2) 0.0053(19) 0.0017(19) -0.0007(18) C20 0.027(2) 0.022(2) 0.031(3) 0.013(2) -0.002(2) -0.0014(19) C21 0.027(2) 0.026(2) 0.026(2) 0.010(2) -0.0021(19) -0.0012(19) C22 0.025(2) 0.027(3) 0.047(3) 0.013(2) 0.000(2) -0.002(2) C23 0.042(3) 0.027(3) 0.045(3) 0.011(2) -0.009(3) -0.012(2) C24 0.041(3) 0.021(2) 0.040(3) 0.000(2) -0.005(2) -0.002(2) C25 0.032(3) 0.024(2) 0.035(3) 0.008(2) 0.000(2) 0.000(2) C26 0.021(2) 0.030(3) 0.028(3) 0.009(2) 0.0037(19) 0.0003(19) C27 0.024(2) 0.032(3) 0.032(3) 0.010(2) 0.001(2) 0.000(2) C28 0.028(3) 0.058(4) 0.049(4) 0.018(3) 0.004(3) 0.011(3) C29 0.028(3) 0.035(3) 0.040(3) 0.018(2) -0.002(2) 0.000(2) C30 0.039(3) 0.027(3) 0.049(3) 0.014(3) 0.000(3) 0.002(2) Sn3 0.02207(15) 0.01940(15) 0.02330(16) 0.00623(12) 0.00422(12) 0.00128(12) Sn4 0.02139(15) 0.02037(15) 0.02857(17) 0.01152(13) -0.00008(12) 0.00185(12) N5 0.026(2) 0.021(2) 0.027(2) 0.0048(17) 0.0022(17) -0.0001(16) N6 0.0216(19) 0.0216(19) 0.026(2) 0.0063(16) 0.0018(16) 0.0035(15) N7 0.025(2) 0.024(2) 0.029(2) 0.0122(17) -0.0015(16) 0.0016(16) N8 0.0231(19) 0.024(2) 0.032(2) 0.0115(17) 0.0022(17) -0.0001(16) C31 0.031(3) 0.031(3) 0.058(4) 0.014(3) 0.000(3) -0.002(2) C32 0.028(2) 0.023(2) 0.034(3) 0.008(2) 0.005(2) 0.0042(19) C33 0.073(4) 0.030(3) 0.039(3) 0.008(3) 0.023(3) -0.003(3) C34 0.040(3) 0.021(3) 0.061(4) 0.014(3) 0.001(3) 0.003(2) C35 0.021(2) 0.028(2) 0.029(3) 0.008(2) -0.0005(19) 0.0029(19) C36 0.034(3) 0.020(2) 0.025(2) 0.0081(19) 0.005(2) 0.0040(19) C37 0.026(2) 0.022(2) 0.027(2) 0.0089(19) 0.0038(19) 0.0041(18) C38 0.037(3) 0.025(3) 0.034(3) 0.005(2) 0.000(2) 0.003(2) C39 0.045(3) 0.026(3) 0.039(3) 0.004(2) 0.001(3) 0.008(2) C40 0.031(3) 0.030(3) 0.046(3) 0.007(2) 0.008(2) 0.008(2) C41 0.029(3) 0.029(3) 0.042(3) 0.008(2) 0.002(2) 0.006(2) C42 0.031(3) 0.023(2) 0.030(3) 0.004(2) -0.001(2) -0.002(2) C43 0.021(2) 0.026(2) 0.026(2) 0.005(2) -0.0023(18) -0.0030(19) C44 0.025(2) 0.023(2) 0.034(3) 0.010(2) -0.009(2) -0.0038(19) C45 0.025(2) 0.032(3) 0.043(3) 0.020(2) 0.002(2) -0.001(2) C46 0.024(2) 0.032(3) 0.032(3) 0.011(2) 0.000(2) -0.001(2) C47 0.028(2) 0.021(2) 0.032(3) 0.009(2) -0.009(2) -0.0033(19) C48 0.028(2) 0.025(2) 0.033(3) 0.014(2) -0.007(2) -0.0058(19) C49 0.034(3) 0.027(3) 0.036(3) 0.014(2) -0.008(2) 0.000(2) C50 0.025(2) 0.028(2) 0.029(2) 0.016(2) 0.0019(19) 0.0064(19) C51 0.026(2) 0.024(2) 0.027(2) 0.013(2) 0.0042(19) 0.0087(19) C52 0.035(3) 0.023(2) 0.033(3) 0.011(2) 0.001(2) 0.005(2) C53 0.047(3) 0.025(3) 0.039(3) 0.015(2) 0.001(3) 0.014(2) C54 0.041(3) 0.032(3) 0.040(3) 0.014(2) -0.004(2) 0.014(2) C55 0.036(3) 0.029(3) 0.034(3) 0.011(2) -0.003(2) 0.003(2) C56 0.031(3) 0.021(2) 0.032(3) 0.009(2) 0.003(2) 0.0018(19) C57 0.027(2) 0.022(2) 0.045(3) 0.015(2) 0.001(2) -0.0018(19) C58 0.044(3) 0.034(3) 0.060(4) 0.022(3) -0.009(3) -0.011(3) C59 0.024(3) 0.044(3) 0.074(5) 0.036(3) 0.003(3) 0.001(2) C60 0.038(3) 0.041(3) 0.048(4) 0.023(3) 0.011(3) 0.000(2) O1 0.0335(19) 0.0308(19) 0.0273(18) 0.0131(15) 0.0092(15) 0.0047(15) C61 0.054(4) 0.032(3) 0.048(4) 0.024(3) 0.014(3) 0.019(3) C62 0.041(3) 0.039(3) 0.022(3) 0.007(2) 0.004(2) 0.004(2) C63 0.086(5) 0.049(4) 0.036(3) 0.018(3) 0.017(3) -0.008(4) C64 0.056(6) 0.062(6) 0.058(6) 0.043(5) 0.009(5) 0.020(5) O2 0.033(2) 0.053(3) 0.067(3) 0.032(2) 0.005(2) 0.0021(19) C65 0.056(4) 0.045(4) 0.067(5) 0.021(4) 0.005(4) 0.006(3) C66 0.074(5) 0.053(4) 0.085(6) 0.038(4) 0.013(4) -0.015(4) C67 0.081(6) 0.061(5) 0.071(5) 0.026(4) 0.030(4) 0.001(4) C68 0.050(4) 0.042(4) 0.065(5) 0.026(3) -0.012(3) -0.002(3) O3 0.087(5) 0.273(12) 0.145(8) 0.142(9) -0.005(5) -0.036(6) C69 0.076(6) 0.105(8) 0.074(6) 0.034(6) 0.007(5) 0.018(5) C70 0.072(7) 0.29(2) 0.125(10) 0.136(13) -0.023(7) -0.043(9) C71 0.074(7) 0.168(12) 0.094(8) 0.051(8) 0.003(6) 0.007(7) C72 0.132(10) 0.124(10) 0.083(7) 0.050(7) -0.022(7) -0.006(8) O4 0.103(6) 0.104(6) 0.143(8) 0.006(5) 0.040(5) 0.010(5) C73 0.079(7) 0.119(9) 0.103(8) 0.064(7) 0.004(6) 0.010(6) C74 0.105(8) 0.122(10) 0.109(9) 0.043(8) 0.017(7) -0.037(7) C75 0.139(10) 0.105(9) 0.065(6) 0.036(6) 0.004(6) 0.034(8) C76 0.112(9) 0.101(9) 0.161(13) 0.056(9) 0.068(9) 0.021(7) _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 Sn1 2.4825(5) . ? Pt1 Sn4 2.4848(5) . ? Pt1 Sn2 2.4872(5) . ? Pt1 Sn3 2.4878(5) . ? Sn1 N2 2.031(4) . ? Sn1 N1 2.041(4) . ? Sn2 N3 2.042(4) . ? Sn2 N4 2.043(4) . ? N1 C6 1.392(6) . ? N1 C5 1.462(6) . ? N2 C7 1.400(6) . ? N2 C12 1.464(6) . ? N3 C20 1.388(6) . ? N3 C19 1.456(6) . ? N4 C21 1.397(6) . ? N4 C26 1.445(6) . ? C1 C2 1.529(8) . ? C2 C3 1.507(8) . ? C2 C4 1.532(8) . ? C2 C5 1.537(7) . ? C6 C11 1.396(6) . ? C6 C7 1.428(6) . ? C7 C8 1.397(6) . ? C8 C9 1.396(7) . ? C9 C10 1.388(7) . ? C10 C11 1.383(7) . ? C12 C13 1.517(7) . ? C13 C14 1.380(7) . ? C13 C18 1.398(6) . ? C14 C15 1.384(7) . ? C15 C16 1.396(7) . ? C16 C17 1.390(7) . ? C17 C18 1.392(6) . ? C17 C19 1.508(6) . ? C20 C25 1.392(7) . ? C20 C21 1.425(7) . ? C21 C22 1.400(7) . ? C22 C23 1.396(8) . ? C23 C24 1.376(8) . ? C24 C25 1.392(7) . ? C26 C27 1.533(7) . ? C27 C30 1.533(7) . ? C27 C28 1.534(7) . ? C27 C29 1.537(7) . ? Sn3 N5 2.038(4) . ? Sn3 N6 2.055(4) . ? Sn3 O1 2.457(4) . ? Sn4 N7 2.033(4) . ? Sn4 N8 2.052(4) . ? N5 C36 1.391(6) . ? N5 C35 1.471(6) . ? N6 C37 1.389(6) . ? N6 C42 1.457(6) . ? N7 C50 1.391(6) . ? N7 C49 1.459(6) . ? N8 C51 1.383(6) . ? N8 C56 1.468(6) . ? C31 C32 1.525(7) . ? C32 C33 1.518(7) . ? C32 C34 1.536(7) . ? C32 C35 1.540(7) . ? C36 C41 1.395(7) . ? C36 C37 1.439(7) . ? C37 C38 1.390(7) . ? C38 C39 1.387(7) . ? C39 C40 1.373(8) . ? C40 C41 1.389(7) . ? C42 C43 1.496(7) . ? C43 C44 1.390(7) . ? C43 C48 1.397(7) . ? C44 C45 1.382(7) . ? C45 C46 1.381(7) . ? C46 C47 1.380(7) . ? C47 C48 1.396(7) . ? C47 C49 1.502(7) . ? C50 C55 1.395(7) . ? C50 C51 1.419(7) . ? C51 C52 1.404(7) . ? C52 C53 1.398(7) . ? C53 C54 1.373(8) . ? C54 C55 1.388(7) . ? C56 C57 1.552(7) . ? C57 C60 1.517(8) . ? C57 C58 1.521(7) . ? C57 C59 1.531(7) . ? O1 C61 1.447(6) . ? O1 C62 1.459(6) . ? C61 C64A 1.49(2) . ? C61 C64 1.540(11) . ? C62 C63 1.470(8) . ? C63 C64 1.439(11) . ? C63 C64A 1.60(2) . ? O2 C68 1.413(8) . ? O2 C65 1.430(8) . ? C65 C66 1.514(10) . ? C66 C67 1.505(10) . ? C67 C68 1.509(9) . ? O3 C69 1.359(11) . ? O3 C72 1.395(12) . ? C69 C70 1.418(12) . ? C70 C71 1.416(13) . ? C71 C72 1.499(14) . ? O4 C73 1.363(11) . ? O4 C76 1.454(14) . ? C73 C74 1.444(13) . ? C74 C75 1.505(13) . ? C75 C76 1.479(14) . ? 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 Sn1 Pt1 Sn4 110.21(2) . . ? Sn1 Pt1 Sn2 107.73(2) . . ? Sn4 Pt1 Sn2 99.676(19) . . ? Sn1 Pt1 Sn3 104.836(18) . . ? Sn4 Pt1 Sn3 106.230(19) . . ? Sn2 Pt1 Sn3 127.529(18) . . ? N2 Sn1 N1 80.59(15) . . ? N2 Sn1 Pt1 142.32(11) . . ? N1 Sn1 Pt1 137.08(11) . . ? N3 Sn2 N4 81.02(15) . . ? N3 Sn2 Pt1 132.35(11) . . ? N4 Sn2 Pt1 141.18(11) . . ? C6 N1 C5 122.7(4) . . ? C6 N1 Sn1 113.4(3) . . ? C5 N1 Sn1 122.6(3) . . ? C7 N2 C12 119.3(4) . . ? C7 N2 Sn1 113.5(3) . . ? C12 N2 Sn1 127.1(3) . . ? C20 N3 C19 116.8(4) . . ? C20 N3 Sn2 113.3(3) . . ? C19 N3 Sn2 129.7(3) . . ? C21 N4 C26 122.3(4) . . ? C21 N4 Sn2 113.2(3) . . ? C26 N4 Sn2 124.5(3) . . ? C3 C2 C1 109.6(5) . . ? C3 C2 C4 109.7(5) . . ? C1 C2 C4 109.1(5) . . ? C3 C2 C5 111.4(4) . . ? C1 C2 C5 106.7(5) . . ? C4 C2 C5 110.3(4) . . ? N1 C5 C2 116.1(4) . . ? N1 C6 C11 126.1(4) . . ? N1 C6 C7 115.4(4) . . ? C11 C6 C7 118.5(4) . . ? C8 C7 N2 124.8(4) . . ? C8 C7 C6 119.5(4) . . ? N2 C7 C6 115.6(4) . . ? C9 C8 C7 120.3(4) . . ? C10 C9 C8 120.0(4) . . ? C11 C10 C9 120.4(4) . . ? C10 C11 C6 121.1(5) . . ? N2 C12 C13 111.5(4) . . ? C14 C13 C18 119.2(4) . . ? C14 C13 C12 120.1(4) . . ? C18 C13 C12 120.7(4) . . ? C13 C14 C15 121.3(5) . . ? C14 C15 C16 119.1(5) . . ? C17 C16 C15 120.7(5) . . ? C16 C17 C18 119.2(4) . . ? C16 C17 C19 119.7(4) . . ? C18 C17 C19 121.0(4) . . ? C17 C18 C13 120.5(5) . . ? N3 C19 C17 114.9(4) . . ? N3 C20 C25 124.2(5) . . ? N3 C20 C21 116.5(4) . . ? C25 C20 C21 119.3(4) . . ? N4 C21 C22 125.1(5) . . ? N4 C21 C20 115.8(4) . . ? C22 C21 C20 119.0(4) . . ? C23 C22 C21 120.2(5) . . ? C24 C23 C22 120.5(5) . . ? C23 C24 C25 120.3(5) . . ? C20 C25 C24 120.6(5) . . ? N4 C26 C27 117.3(4) . . ? C30 C27 C26 110.6(4) . . ? C30 C27 C28 109.3(5) . . ? C26 C27 C28 107.5(4) . . ? C30 C27 C29 108.8(5) . . ? C26 C27 C29 111.1(4) . . ? C28 C27 C29 109.5(4) . . ? N5 Sn3 N6 80.67(15) . . ? N5 Sn3 O1 95.82(15) . . ? N6 Sn3 O1 86.65(14) . . ? N5 Sn3 Pt1 137.00(11) . . ? N6 Sn3 Pt1 131.26(11) . . ? O1 Sn3 Pt1 111.71(8) . . ? N7 Sn4 N8 80.19(16) . . ? N7 Sn4 Pt1 139.41(11) . . ? N8 Sn4 Pt1 133.77(11) . . ? C36 N5 C35 121.2(4) . . ? C36 N5 Sn3 114.3(3) . . ? C35 N5 Sn3 123.6(3) . . ? C37 N6 C42 117.1(4) . . ? C37 N6 Sn3 113.3(3) . . ? C42 N6 Sn3 129.6(3) . . ? C50 N7 C49 118.1(4) . . ? C50 N7 Sn4 113.6(3) . . ? C49 N7 Sn4 128.1(3) . . ? C51 N8 C56 121.4(4) . . ? C51 N8 Sn4 113.5(3) . . ? C56 N8 Sn4 123.8(3) . . ? C33 C32 C31 109.5(5) . . ? C33 C32 C34 109.4(5) . . ? C31 C32 C34 108.8(4) . . ? C33 C32 C35 111.5(4) . . ? C31 C32 C35 107.3(5) . . ? C34 C32 C35 110.2(4) . . ? N5 C35 C32 117.1(4) . . ? N5 C36 C41 126.3(5) . . ? N5 C36 C37 115.2(4) . . ? C41 C36 C37 118.5(4) . . ? N6 C37 C38 125.0(4) . . ? N6 C37 C36 116.4(4) . . ? C38 C37 C36 118.7(4) . . ? C39 C38 C37 121.4(5) . . ? C40 C39 C38 120.0(5) . . ? C39 C40 C41 120.5(5) . . ? C40 C41 C36 121.0(5) . . ? N6 C42 C43 114.2(4) . . ? C44 C43 C48 117.6(5) . . ? C44 C43 C42 119.3(5) . . ? C48 C43 C42 123.1(5) . . ? C45 C44 C43 121.1(5) . . ? C46 C45 C44 120.2(5) . . ? C47 C46 C45 120.5(5) . . ? C46 C47 C48 118.7(5) . . ? C46 C47 C49 120.7(5) . . ? C48 C47 C49 120.5(5) . . ? C47 C48 C43 121.8(5) . . ? N7 C49 C47 112.8(4) . . ? N7 C50 C55 124.4(5) . . ? N7 C50 C51 115.9(4) . . ? C55 C50 C51 119.6(5) . . ? N8 C51 C52 125.6(5) . . ? N8 C51 C50 115.9(4) . . ? C52 C51 C50 118.6(4) . . ? C53 C52 C51 120.0(5) . . ? C54 C53 C52 121.3(5) . . ? C53 C54 C55 119.4(5) . . ? C54 C55 C50 121.1(5) . . ? N8 C56 C57 117.0(4) . . ? C60 C57 C58 111.4(5) . . ? C60 C57 C59 108.3(5) . . ? C58 C57 C59 108.3(5) . . ? C60 C57 C56 112.5(4) . . ? C58 C57 C56 105.9(4) . . ? C59 C57 C56 110.4(4) . . ? C61 O1 C62 108.5(4) . . ? C61 O1 Sn3 130.5(3) . . ? C62 O1 Sn3 120.0(3) . . ? O1 C61 C64A 108.6(9) . . ? O1 C61 C64 103.8(5) . . ? C64A C61 C64 34.4(8) . . ? O1 C62 C63 106.4(5) . . ? C64 C63 C62 103.5(6) . . ? C64 C63 C64A 33.8(8) . . ? C62 C63 C64A 108.1(9) . . ? C63 C64 C61 105.0(7) . . ? C61 C64A C63 99.8(12) . . ? C68 O2 C65 105.2(5) . . ? O2 C65 C66 104.3(5) . . ? C67 C66 C65 104.4(6) . . ? C66 C67 C68 104.2(6) . . ? O2 C68 C67 106.4(5) . . ? C69 O3 C72 110.5(8) . . ? O3 C69 C70 107.1(9) . . ? C71 C70 C69 111.0(9) . . ? C70 C71 C72 102.4(9) . . ? O3 C72 C71 106.9(9) . . ? C73 O4 C76 104.0(10) . . ? O4 C73 C74 108.4(9) . . ? C73 C74 C75 104.7(9) . . ? C76 C75 C74 103.6(9) . . ? O4 C76 C75 105.9(9) . . ? _diffrn_measured_fraction_theta_max 0.908 _diffrn_reflns_theta_full 30.05 _diffrn_measured_fraction_theta_full 0.908 _refine_diff_density_max 2.857 _refine_diff_density_min -2.313 _refine_diff_density_rms 0.146