Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' # SUBMISSION DETAILS _journal_coden_Cambridge 0222 _audit_creation_method 'RAELSPUB and manual entry' _publ_contact_author_name 'Nigel T. Lucas' _publ_contact_author_address ; School of Chemistry University of Sydney Sydney New South Wales 2006 AUSTRALIA ; _publ_contact_author_email n.lucas@chem.usyd.edu.au _publ_contact_letter ? _publ_requested_category ? # TITLE AND AUTHOR LIST _publ_section_title ; cis-[PtBr~2~{PPh~2~(4-catechol)}~2~]: synthesis, crystal structure, and computational modelling of its binding to nanocrystalline TiO~2~ ; _publ_section_title_footnote . loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Nigel T. Lucas' 'Correspondence email: n.lucas@chem.usyd.edu.au' ; School of Chemistry The University of Sydney NSW 2006 Australia ; 'Andrew M. McDonagh' . ; Department of Chemistry, Materials and Forensics University of Technology Sydney Sydney NSW 2007 Australia ; 'Ian G. Dance' . ; School of Chemical Sciences The University of New South Wales Sydney NSW 2052 Australia ; 'Stephen B. Colbran' . ; School of Chemical Sciences The University of New South Wales Sydney NSW 2052 Australia ; 'Donald C. Craig' . ; School of Chemical Sciences The University of New South Wales Sydney NSW 2052 Australia ; # TEXT _publ_section_abstract ? _publ_section_comment ? _publ_section_acknowledgements ? _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C., Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435. Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974. Johnson, C.K.,'ORTEP-II', Oak Ridge National Laboratory, Tennessee, U.S.A., 1976. Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement Program, University of New South Wales, 1989. ; data_compound_1 _database_code_depnum_ccdc_archive 'CCDC 280146' _publ_section_figure_captions ? _publ_section_exptl_prep ? _publ_section_exptl_refinement ? _computing_data_collection 'CAD4 Version 5.0, 1989' _computing_cell_refinement 'CAD4 Version 5.0, 1989' _computing_data_reduction 'Local program' _computing_structure_solution 'SIR92 (Altomare et al, 1994)' _computing_structure_refinement 'RAELS, (Rae, 1989)' _computing_molecular_graphics 'ORTEP-II, (Johnson, 1976)' _computing_publication_material 'Local programs' # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety 'C36 H30 Br2 O4 P2 Pt,2(C2 H6 O)' _chemical_formula_sum 'C40 H42 Br2 O6 P2 Pt' _chemical_formula_iupac ? _chemical_formula_weight 1035.6 # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 11.032(4) _cell_length_b 11.686(4) _cell_length_c 15.342(5) _cell_angle_alpha 83.44(2) _cell_angle_beta 87.94(2) _cell_angle_gamma 87.97(2) _cell_volume 1963(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14 _cell_measurement_theta_max 17 _cell_measurement_temperature 294 _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad 0.1 _exptl_crystal_density_diffrn 1.75 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1016.0 _exptl_absorpt_coefficient_mu 5.751 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 5741 _diffrn_reflns_av_R_equivalents 0.052 _diffrn_reflns_theta_max 23 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 10 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 5426 _reflns_number_gt 4624 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.035 _refine_ls_wR_factor_ref 0.043 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4624 _refine_ls_number_parameters 237 _refine_ls_goodness_of_fit_ref 1.32 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0004F^2^]' _refine_ls_shift/su_max 0.018 _refine_diff_density_max 1.18 _refine_diff_density_min -1.74 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_type_symbol _atom_site_occupancy Pt1 0.10678(2) 0.34872(2) 0.23695(2) 0.0278(1) Uani Pt 1.0 Br1 -0.00844(8) 0.53301(7) 0.20268(6) 0.0590(3) Uani Br 1.0 Br2 -0.07424(7) 0.28656(7) 0.32858(5) 0.0463(2) Uani Br 1.0 P1 0.2609(2) 0.4076(2) 0.1431(1) 0.0304(4) Uani P 1.0 P2 0.1945(2) 0.1763(2) 0.2886(1) 0.0340(5) Uani P 1.0 O1 0.4916(5) 0.5241(4) 0.4025(3) 0.054(2) Uani O 1.0 O2 0.7075(5) 0.4976(4) 0.3273(3) 0.053(2) Uani O 1.0 O3 0.6393(5) 0.1937(5) 0.3820(4) 0.073(2) Uani O 1.0 O4 0.7278(5) 0.1177(5) 0.2332(4) 0.075(2) Uani O 1.0 C1 0.2795(4) 0.3191(4) 0.0524(3) 0.035(2) Uani C 1.0 C2 0.3642(5) 0.3420(5) -0.0156(3) 0.048(2) Uani C 1.0 C3 0.3703(5) 0.2756(6) -0.0849(3) 0.065(3) Uani C 1.0 C4 0.2926(6) 0.1864(6) -0.0868(4) 0.069(3) Uani C 1.0 C5 0.2083(6) 0.1635(5) -0.0193(4) 0.064(3) Uani C 1.0 C6 0.2013(5) 0.2294(5) 0.0503(3) 0.047(2) Uani C 1.0 C7 0.2414(4) 0.5493(4) 0.0795(3) 0.036(2) Uani C 1.0 C8 0.3039(5) 0.6439(5) 0.0981(3) 0.050(2) Uani C 1.0 C9 0.2887(6) 0.7487(4) 0.0472(4) 0.066(2) Uani C 1.0 C10 0.2115(6) 0.7599(5) -0.0220(4) 0.068(2) Uani C 1.0 C11 0.1493(5) 0.6661(5) -0.0406(3) 0.062(3) Uani C 1.0 C12 0.1638(5) 0.5608(4) 0.0099(3) 0.046(2) Uani C 1.0 C13 0.4032(5) 0.4181(4) 0.1978(3) 0.029(1) Uani C 1.0 C14 0.3924(5) 0.4584(4) 0.2801(4) 0.034(1) Uani C 1.0 C15 0.4960(7) 0.4846(3) 0.3225(4) 0.041(1) Uani C 1.0 C16 0.6093(6) 0.4701(3) 0.2819(4) 0.042(1) Uani C 1.0 C17 0.6203(6) 0.4310(4) 0.2019(5) 0.042(2) Uani C 1.0 C18 0.5170(6) 0.4044(4) 0.1587(4) 0.035(1) Uani C 1.0 C19 0.1284(4) 0.0522(4) 0.2473(4) 0.041(2) Uani C 1.0 C20 0.0187(5) 0.0650(4) 0.2056(4) 0.044(2) Uani C 1.0 C21 -0.0314(5) -0.0288(5) 0.1745(4) 0.052(2) Uani C 1.0 C22 0.0272(5) -0.1352(5) 0.1847(4) 0.059(2) Uani C 1.0 C23 0.1362(6) -0.1481(4) 0.2261(4) 0.059(2) Uani C 1.0 C24 0.1871(4) -0.0549(5) 0.2575(4) 0.048(2) Uani C 1.0 C25 0.1761(5) 0.1538(4) 0.4081(3) 0.043(2) Uani C 1.0 C26 0.1842(5) 0.2474(4) 0.4551(4) 0.054(2) Uani C 1.0 C27 0.1741(6) 0.2324(6) 0.5458(4) 0.072(3) Uani C 1.0 C28 0.1559(6) 0.1248(6) 0.5900(4) 0.080(3) Uani C 1.0 C29 0.1478(6) 0.0317(5) 0.5434(4) 0.074(3) Uani C 1.0 C30 0.1578(5) 0.0456(4) 0.4526(4) 0.056(2) Uani C 1.0 C31 0.3576(5) 0.1516(4) 0.2716(4) 0.033(1) Uani C 1.0 C32 0.4349(5) 0.1794(4) 0.3353(5) 0.041(1) Uani C 1.0 C33 0.5578(7) 0.1679(4) 0.3220(5) 0.053(1) Uani C 1.0 C34 0.6053(7) 0.1290(4) 0.2459(5) 0.056(1) Uani C 1.0 C35 0.5301(7) 0.1012(4) 0.1826(5) 0.051(2) Uani C 1.0 C36 0.4062(7) 0.1125(4) 0.1954(5) 0.040(1) Uani C 1.0 O1Et1 0.7198(5) 0.4842(6) 0.5146(4) 0.074(2) Uani O 1.0 C1Et1 0.8367(12) 0.4320(14) 0.5327(10) 0.130(5) Uani C 1.0 C2Et1 0.8198(19) 0.3109(16) 0.5667(13) 0.205(9) Uani C 1.0 O1Et2 0.5162(8) 0.2471(7) 0.5281(5) 0.105(3) Uani O 1.0 C1Et2 0.4989(11) 0.1525(11) 0.5946(8) 0.102(4) Uani C 1.0 C2Et2 0.4751(15) 0.1934(12) 0.6818(8) 0.130(6) Uani C 1.0 H1O1 0.4107 0.5209 0.4342 0.062 Uani H 1.0 H1O2 0.7720 0.4352 0.3277 0.060 Uani H 1.0 H1O3 0.5938 0.2135 0.4361 0.077 Uani H 1.0 H1O4 0.7850 0.1665 0.2607 0.086 Uani H 1.0 HC2 0.4210 0.4066 -0.0147 0.057 Uani H 1.0 HC3 0.4316 0.2924 -0.1338 0.086 Uani H 1.0 HC4 0.2973 0.1386 -0.1369 0.089 Uani H 1.0 HC5 0.1517 0.0987 -0.0205 0.084 Uani H 1.0 HC6 0.1399 0.2121 0.0991 0.055 Uani H 1.0 HC8 0.3601 0.6364 0.1483 0.060 Uani H 1.0 HC9 0.3340 0.8168 0.0608 0.089 Uani H 1.0 HC10 0.2008 0.8358 -0.0586 0.086 Uani H 1.0 HC11 0.0932 0.6740 -0.0908 0.080 Uani H 1.0 HC12 0.1183 0.4930 -0.0040 0.055 Uani H 1.0 HC14 0.3104 0.4684 0.3086 0.038 Uani H 1.0 HC17 0.7025 0.4211 0.1736 0.052 Uani H 1.0 HC18 0.5255 0.3756 0.0998 0.040 Uani H 1.0 HC20 -0.0243 0.1420 0.1979 0.045 Uani H 1.0 HC21 -0.1106 -0.0192 0.1444 0.058 Uani H 1.0 HC22 -0.0093 -0.2028 0.1622 0.070 Uani H 1.0 HC23 0.1789 -0.2254 0.2336 0.071 Uani H 1.0 HC24 0.2664 -0.0650 0.2875 0.052 Uani H 1.0 HC26 0.1975 0.3258 0.4235 0.059 Uani H 1.0 HC27 0.1800 0.3003 0.5796 0.090 Uani H 1.0 HC28 0.1486 0.1144 0.6555 0.101 Uani H 1.0 HC29 0.1346 -0.0466 0.5753 0.094 Uani H 1.0 HC30 0.1518 -0.0225 0.4192 0.062 Uani H 1.0 HC32 0.4007 0.2076 0.3904 0.045 Uani H 1.0 HC35 0.5651 0.0730 0.1276 0.063 Uani H 1.0 HC36 0.3510 0.0925 0.1495 0.044 Uani H 1.0 H1O1Et1 0.7155 0.4889 0.4493 0.074 Uani H 1.0 H1C1Et1 0.8766 0.4725 0.5775 0.130 Uani H 1.0 H2C1Et1 0.8884 0.4368 0.4776 0.130 Uani H 1.0 H1C2Et1 0.9006 0.2724 0.5798 0.205 Uani H 1.0 H2C2Et1 0.7677 0.3067 0.6216 0.205 Uani H 1.0 H3C2Et1 0.7796 0.2709 0.5217 0.205 Uani H 1.0 H1O1Et2 0.5136 0.3237 0.5514 0.105 Uani H 1.0 H1C1Et2 0.5737 0.1014 0.5970 0.102 Uani H 1.0 H2C1Et2 0.4282 0.1079 0.5798 0.102 Uani H 1.0 H1C2Et2 0.4634 0.1257 0.7271 0.130 Uani H 1.0 H2C2Et2 0.5456 0.2378 0.6972 0.130 Uani H 1.0 H3C2Et2 0.4002 0.2442 0.6800 0.130 Uani H 1.0 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Pt1 0.0249(2) 0.0294(2) 0.0290(2) -0.0016(1) -0.0009(1) -0.0033(1) Pt Br1 0.0515(5) 0.0417(5) 0.0777(7) 0.0128(4) 0.0142(5) 0.0099(4) Br Br2 0.0336(4) 0.0485(5) 0.0543(5) -0.0017(4) 0.0112(4) 0.0014(4) Br P1 0.030(1) 0.035(1) 0.027(1) -0.0028(8) -0.0014(8) -0.0041(8) P P2 0.031(1) 0.033(1) 0.037(1) -0.0007(8) -0.0025(9) -0.0006(9) P O1 0.040(2) 0.088(4) 0.039(2) -0.004(2) -0.006(1) -0.022(2) O O2 0.034(1) 0.076(3) 0.053(2) -0.001(2) -0.010(2) -0.022(2) O O3 0.038(1) 0.118(5) 0.064(3) -0.011(2) -0.014(2) -0.001(3) O O4 0.035(1) 0.109(5) 0.078(3) 0.009(2) 0.001(1) 0.005(3) O C1 0.036(3) 0.042(3) 0.028(2) -0.003(2) -0.006(2) -0.004(2) C C2 0.043(3) 0.071(3) 0.034(2) -0.012(2) 0.001(2) -0.016(2) C C3 0.057(4) 0.099(5) 0.047(3) -0.016(3) 0.007(2) -0.035(3) C C4 0.071(5) 0.089(4) 0.057(3) -0.014(3) 0.003(3) -0.041(3) C C5 0.076(5) 0.066(3) 0.055(3) -0.021(3) 0.000(3) -0.029(3) C C6 0.056(3) 0.048(3) 0.039(2) -0.014(2) -0.003(2) -0.011(2) C C7 0.031(3) 0.042(2) 0.033(3) -0.001(2) 0.002(2) -0.002(2) C C8 0.051(3) 0.042(2) 0.056(3) -0.009(2) 0.000(2) -0.002(2) C C9 0.076(5) 0.044(2) 0.075(5) -0.007(2) 0.007(3) 0.007(2) C C10 0.079(5) 0.054(2) 0.063(4) 0.011(2) 0.013(3) 0.016(3) C C11 0.068(4) 0.065(3) 0.047(3) 0.016(3) -0.002(2) 0.012(3) C C12 0.044(3) 0.055(2) 0.037(3) 0.006(2) -0.005(2) 0.002(2) C C13 0.029(1) 0.030(3) 0.026(2) -0.001(2) -0.001(1) 0.002(2) C C14 0.032(1) 0.042(2) 0.027(2) -0.002(1) -0.002(1) -0.002(2) C C15 0.034(1) 0.055(2) 0.033(2) -0.002(1) -0.005(1) -0.008(1) C C16 0.032(1) 0.055(2) 0.041(2) -0.001(1) -0.006(1) -0.011(1) C C17 0.029(1) 0.055(3) 0.043(2) -0.001(1) -0.003(1) -0.013(2) C C18 0.029(2) 0.042(3) 0.034(2) -0.001(2) -0.001(1) -0.006(2) C C19 0.043(3) 0.036(2) 0.042(4) -0.005(2) 0.000(2) -0.003(2) C C20 0.042(3) 0.045(2) 0.045(3) -0.008(2) 0.000(2) -0.006(2) C C21 0.052(3) 0.051(3) 0.054(4) -0.014(2) -0.003(3) -0.010(3) C C22 0.071(4) 0.045(2) 0.064(4) -0.015(2) -0.009(3) -0.010(3) C C23 0.076(4) 0.038(2) 0.065(4) -0.006(2) -0.013(3) -0.008(2) C C24 0.058(3) 0.036(2) 0.052(3) -0.002(2) -0.007(2) -0.005(2) C C25 0.032(4) 0.050(3) 0.044(2) -0.002(3) -0.001(2) 0.008(2) C C26 0.048(3) 0.064(3) 0.049(2) 0.003(3) -0.004(2) -0.004(2) C C27 0.066(4) 0.102(4) 0.049(2) 0.004(4) -0.003(2) -0.010(2) C C28 0.068(5) 0.124(6) 0.044(2) -0.006(5) 0.001(2) 0.009(2) C C29 0.067(4) 0.098(4) 0.050(2) -0.015(4) -0.002(3) 0.027(3) C C30 0.049(4) 0.062(3) 0.050(2) -0.010(3) -0.004(2) 0.020(2) C C31 0.034(1) 0.025(3) 0.039(2) 0.000(1) -0.004(1) 0.002(2) C C32 0.034(1) 0.045(2) 0.043(2) -0.003(1) -0.007(1) 0.002(2) C C33 0.034(1) 0.071(3) 0.053(2) -0.003(1) -0.008(1) 0.004(2) C C34 0.034(1) 0.071(3) 0.061(2) 0.005(1) -0.001(1) 0.004(2) C C35 0.039(1) 0.056(3) 0.056(2) 0.007(2) 0.004(2) -0.003(2) C C36 0.038(1) 0.036(3) 0.045(2) 0.003(2) 0.000(1) -0.003(2) C O1Et1 0.044(4) 0.128(6) 0.052(4) 0.014(4) -0.005(3) -0.027(4) O C1Et1 0.137(9) 0.157(9) 0.100(9) 0.024(9) 0.016(9) -0.057(9) C C2Et1 0.199(9) 0.233(9) 0.153(9) 0.071(9) 0.081(9) 0.058(9) C O1Et2 0.129(7) 0.107(7) 0.084(6) -0.030(6) 0.002(5) -0.032(5) O C1Et2 0.088(9) 0.117(9) 0.094(9) -0.004(8) -0.012(7) 0.017(8) C C2Et2 0.196(9) 0.112(9) 0.075(9) 0.018(9) 0.022(9) 0.007(8) C # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 Br1 2.475(1) 1_555 1_555 no Pt1 Br2 2.482(1) 1_555 1_555 no Pt1 P1 2.262(2) 1_555 1_555 no Pt1 P2 2.275(2) 1_555 1_555 no P1 C1 1.829(5) 1_555 1_555 no P1 C7 1.834(5) 1_555 1_555 no P1 C13 1.820(5) 1_555 1_555 no P2 C19 1.832(5) 1_555 1_555 no P2 C25 1.827(5) 1_555 1_555 no P2 C31 1.826(6) 1_555 1_555 no O1 C15 1.359(9) 1_555 1_555 no O2 C16 1.376(8) 1_555 1_555 no O3 C33 1.375(10) 1_555 1_555 no O4 C34 1.362(9) 1_555 1_555 no C1 C2 1.384(3) 1_555 1_555 no C1 C6 1.384(3) 1_555 1_555 no C2 C3 1.384(4) 1_555 1_555 no C3 C4 1.376(4) 1_555 1_555 no C4 C5 1.376(4) 1_555 1_555 no C5 C6 1.384(4) 1_555 1_555 no C7 C8 1.384(3) 1_555 1_555 no C7 C12 1.384(3) 1_555 1_555 no C8 C9 1.384(4) 1_555 1_555 no C9 C10 1.376(4) 1_555 1_555 no C10 C11 1.376(4) 1_555 1_555 no C11 C12 1.384(4) 1_555 1_555 no C13 C14 1.397(7) 1_555 1_555 no C13 C18 1.384(9) 1_555 1_555 no C14 C15 1.396(9) 1_555 1_555 no C15 C16 1.390(10) 1_555 1_555 no C16 C17 1.358(10) 1_555 1_555 no C17 C18 1.399(10) 1_555 1_555 no C19 C20 1.384(3) 1_555 1_555 no C19 C24 1.384(3) 1_555 1_555 no C20 C21 1.384(4) 1_555 1_555 no C21 C22 1.376(4) 1_555 1_555 no C22 C23 1.376(4) 1_555 1_555 no C23 C24 1.384(4) 1_555 1_555 no C25 C26 1.384(3) 1_555 1_555 no C25 C30 1.384(3) 1_555 1_555 no C26 C27 1.384(4) 1_555 1_555 no C27 C28 1.376(4) 1_555 1_555 no C28 C29 1.376(4) 1_555 1_555 no C29 C30 1.384(4) 1_555 1_555 no C31 C32 1.392(8) 1_555 1_555 no C31 C36 1.387(10) 1_555 1_555 no C32 C33 1.367(9) 1_555 1_555 no C33 C34 1.380(12) 1_555 1_555 no C34 C35 1.374(11) 1_555 1_555 no C35 C36 1.378(10) 1_555 1_555 no O1Et1 C1Et1 1.429(11) 1_555 1_555 no C1Et1 C2Et1 1.468(8) 1_555 1_555 no O1Et2 C1Et2 1.429(11) 1_555 1_555 no C1Et2 C2Et2 1.483(12) 1_555 1_555 no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Br1 Pt1 Br2 85.53(3) 1_555 1_555 1_555 no Br1 Pt1 P1 91.91(5) 1_555 1_555 1_555 no Br1 Pt1 P2 170.90(5) 1_555 1_555 1_555 no Br2 Pt1 P1 174.92(5) 1_555 1_555 1_555 no Br2 Pt1 P2 86.30(5) 1_555 1_555 1_555 no P1 Pt1 P2 96.53(7) 1_555 1_555 1_555 no Pt1 P1 C1 112.0(2) 1_555 1_555 1_555 no Pt1 P1 C7 116.8(2) 1_555 1_555 1_555 no Pt1 P1 C13 113.0(2) 1_555 1_555 1_555 no C1 P1 C7 99.0(2) 1_555 1_555 1_555 no C1 P1 C13 111.5(3) 1_555 1_555 1_555 no C7 P1 C13 103.5(2) 1_555 1_555 1_555 no Pt1 P2 C19 113.9(2) 1_555 1_555 1_555 no Pt1 P2 C25 109.7(2) 1_555 1_555 1_555 no Pt1 P2 C31 119.7(2) 1_555 1_555 1_555 no C19 P2 C25 106.4(3) 1_555 1_555 1_555 no C19 P2 C31 103.6(3) 1_555 1_555 1_555 no C25 P2 C31 102.3(3) 1_555 1_555 1_555 no P1 C1 C2 122.5(3) 1_555 1_555 1_555 no P1 C1 C6 118.0(3) 1_555 1_555 1_555 no C2 C1 C6 119.4(4) 1_555 1_555 1_555 no C1 C2 C3 120.1(3) 1_555 1_555 1_555 no C2 C3 C4 120.4(3) 1_555 1_555 1_555 no C3 C4 C5 119.6(4) 1_555 1_555 1_555 no C4 C5 C6 120.4(3) 1_555 1_555 1_555 no C1 C6 C5 120.1(3) 1_555 1_555 1_555 no P1 C7 C8 121.9(3) 1_555 1_555 1_555 no P1 C7 C12 118.7(3) 1_555 1_555 1_555 no C8 C7 C12 119.4(4) 1_555 1_555 1_555 no C7 C8 C9 120.1(3) 1_555 1_555 1_555 no C8 C9 C10 120.4(3) 1_555 1_555 1_555 no C9 C10 C11 119.6(4) 1_555 1_555 1_555 no C10 C11 C12 120.4(3) 1_555 1_555 1_555 no C7 C12 C11 120.1(3) 1_555 1_555 1_555 no P1 C13 C14 115.3(4) 1_555 1_555 1_555 no P1 C13 C18 124.5(5) 1_555 1_555 1_555 no C14 C13 C18 119.6(4) 1_555 1_555 1_555 no C13 C14 C15 120.1(6) 1_555 1_555 1_555 no O1 C15 C14 122.8(6) 1_555 1_555 1_555 no O1 C15 C16 117.9(6) 1_555 1_555 1_555 no C14 C15 C16 119.2(7) 1_555 1_555 1_555 no O2 C16 C15 116.2(6) 1_555 1_555 1_555 no O2 C16 C17 122.9(6) 1_555 1_555 1_555 no C15 C16 C17 121.0(7) 1_555 1_555 1_555 no C16 C17 C18 120.3(7) 1_555 1_555 1_555 no C13 C18 C17 119.8(6) 1_555 1_555 1_555 no P2 C19 C20 120.1(3) 1_555 1_555 1_555 no P2 C19 C24 120.6(3) 1_555 1_555 1_555 no C20 C19 C24 119.4(4) 1_555 1_555 1_555 no C19 C20 C21 120.1(3) 1_555 1_555 1_555 no C20 C21 C22 120.4(3) 1_555 1_555 1_555 no C21 C22 C23 119.6(4) 1_555 1_555 1_555 no C22 C23 C24 120.4(3) 1_555 1_555 1_555 no C19 C24 C23 120.1(3) 1_555 1_555 1_555 no P2 C25 C26 118.7(4) 1_555 1_555 1_555 no P2 C25 C30 121.8(4) 1_555 1_555 1_555 no C26 C25 C30 119.4(4) 1_555 1_555 1_555 no C25 C26 C27 120.1(3) 1_555 1_555 1_555 no C26 C27 C28 120.4(3) 1_555 1_555 1_555 no C27 C28 C29 119.6(4) 1_555 1_555 1_555 no C28 C29 C30 120.4(3) 1_555 1_555 1_555 no C25 C30 C29 120.1(3) 1_555 1_555 1_555 no P2 C31 C32 118.5(5) 1_555 1_555 1_555 no P2 C31 C36 121.9(5) 1_555 1_555 1_555 no C32 C31 C36 119.6(5) 1_555 1_555 1_555 no C31 C32 C33 119.7(7) 1_555 1_555 1_555 no O3 C33 C32 122.8(8) 1_555 1_555 1_555 no O3 C33 C34 116.8(7) 1_555 1_555 1_555 no C32 C33 C34 120.3(8) 1_555 1_555 1_555 no O4 C34 C33 120.0(8) 1_555 1_555 1_555 no O4 C34 C35 119.4(8) 1_555 1_555 1_555 no C33 C34 C35 120.6(8) 1_555 1_555 1_555 no C34 C35 C36 119.5(8) 1_555 1_555 1_555 no C31 C36 C35 120.3(7) 1_555 1_555 1_555 no O1Et1 C1Et1 C2Et1 108.0(13) 1_555 1_555 1_555 no O1Et2 C1Et2 C2Et2 111.1(11) 1_555 1_555 1_555 no