# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 loop_ _publ_author_name 'Kim Kwan Mook' 'Moo-Jin Jun' 'Tae Yi Kang' 'Ki-Hyun Kim' 'Jung Su Park' 'Rita Song' _publ_contact_author_name 'Dr Kim Kwan Mook' _publ_contact_author_address ; Life Science Division Korea Institute of Science & Technology Seoul 130-650 KOREA ; _publ_contact_author_email KKMOOK@KIST.RE.KR _publ_section_title ; The Self-existent Empty Cavity and Its Selective Anion Binding without Much Distortion of the Shapes ; data_2.(OTf)4 _database_code_CSD 189845 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety [[{(dach)Pt(dteym)}2Cu]2][OTf]4 _chemical_formula_sum 'C70 H118 Cu2 F12 N8 O33 Pt4 S12' _chemical_formula_weight 3119.88 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 30.6281(11) _cell_length_b 19.8478(7) _cell_length_c 21.0157(6) _cell_angle_alpha 90.00 _cell_angle_beta 111.450(2) _cell_angle_gamma 90.00 _cell_volume 11890.6(7) _cell_formula_units_Z 4 _cell_measurement_temperature 210(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour blue _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.743 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6112 _exptl_absorpt_coefficient_mu 5.338 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.2567 _exptl_absorpt_correction_T_max 0.5220 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 210(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Noniuc kappa CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12926 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0462 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 27.27 _reflns_number_total 12926 _reflns_number_gt 9366 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics platon _computing_publication_material MS-Word _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 occupancies of three solvent molecules were not refined and fixed arbitrarily to 0.5. The occupancy of one disordered anion triflate was also arbtrarily fixed to 0.44. ; _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^)+(0.1137P)^2^+237.2549P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00010(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 12926 _refine_ls_number_parameters 652 _refine_ls_number_restraints 79 _refine_ls_R_factor_all 0.1104 _refine_ls_R_factor_gt 0.0800 _refine_ls_wR_factor_ref 0.2325 _refine_ls_wR_factor_gt 0.2065 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.514892(17) 0.16236(2) 0.42094(3) 0.06209(18) Uani 1 1 d . . . Pt2 Pt 0.386562(16) 0.48447(2) 0.12988(2) 0.05315(17) Uani 1 1 d . . . Cu1 Cu 0.59371(5) 0.32765(7) 0.20260(8) 0.0588(4) Uani 1 1 d . . . S1 S 0.58088(12) 0.22422(17) 0.43948(18) 0.0674(8) Uani 1 1 d D . . S2 S 0.54067(15) 0.12499(17) 0.3386(2) 0.0824(11) Uani 1 1 d D . . S3 S 0.46015(11) 0.52567(15) 0.15626(15) 0.0568(7) Uani 1 1 d D . . S4 S 0.41580(10) 0.41972(15) 0.06538(15) 0.0560(7) Uani 1 1 d D . . O1 O 0.6285(3) 0.3298(4) 0.3005(5) 0.068(2) Uani 1 1 d . . . O2 O 0.5914(4) 0.2307(4) 0.2028(5) 0.074(2) Uani 1 1 d . . . O3 O 0.6575(3) 0.2878(5) 0.4029(5) 0.080(3) Uani 1 1 d . . . O4 O 0.5928(4) 0.1298(4) 0.2469(6) 0.081(3) Uani 1 1 d . . . O5 O 0.5911(3) 0.4245(4) 0.2040(4) 0.060(2) Uani 1 1 d . . . O6 O 0.5490(3) 0.3251(5) 0.1085(5) 0.070(2) Uani 1 1 d . . . O7 O 0.5594(3) 0.5244(4) 0.1703(4) 0.060(2) Uani 1 1 d . . . O8 O 0.4888(3) 0.3614(5) 0.0211(4) 0.066(2) Uani 1 1 d . . . O9 O 0.6597(4) 0.3314(6) 0.1791(8) 0.106(4) Uani 1 1 d D . . H9 H 0.6678 0.3732 0.1654 0.127 Uiso 1 1 calc R . . N1 N 0.4909(4) 0.2055(5) 0.4910(5) 0.063(3) Uani 1 1 d . . . H1A H 0.5101 0.1941 0.5342 0.076 Uiso 1 1 calc R . . H1B H 0.4909 0.2511 0.4872 0.076 Uiso 1 1 calc R . . N2 N 0.4554(4) 0.1068(6) 0.3992(7) 0.074(3) Uani 1 1 d . . . H2A H 0.4359 0.1148 0.3554 0.089 Uiso 1 1 calc R . . H2B H 0.4628 0.0622 0.4032 0.089 Uiso 1 1 calc R . . N3 N 0.3632(4) 0.5436(6) 0.1939(5) 0.067(3) Uani 1 1 d . . . H3A H 0.3798 0.5335 0.2385 0.080 Uiso 1 1 calc R . . H3B H 0.3674 0.5881 0.1872 0.080 Uiso 1 1 calc R . . N4 N 0.3212(3) 0.4416(6) 0.1032(5) 0.062(3) Uani 1 1 d . . . H4A H 0.3031 0.4535 0.0597 0.074 Uiso 1 1 calc R . . H4B H 0.3238 0.3959 0.1051 0.074 Uiso 1 1 calc R . . C1 C 0.6316(4) 0.2843(6) 0.3440(7) 0.062(3) Uani 1 1 d . . . C2 C 0.5950(5) 0.1904(7) 0.2506(9) 0.071(4) Uani 1 1 d . . . C3 C 0.6021(4) 0.2209(6) 0.3201(7) 0.062(3) Uani 1 1 d . . . C4 C 0.5803(4) 0.1950(6) 0.3593(8) 0.066(3) Uani 1 1 d . . . C5 C 0.5579(4) 0.4629(6) 0.1687(6) 0.052(2) Uani 1 1 d . . . C6 C 0.5174(4) 0.3672(6) 0.0795(6) 0.055(3) Uani 1 1 d . . . C7 C 0.5140(4) 0.4298(5) 0.1201(6) 0.050(2) Uani 1 1 d . . . C8 C 0.4722(4) 0.4548(6) 0.1117(6) 0.053(3) Uani 1 1 d . . . C9 C 0.6284(4) 0.1747(8) 0.4987(9) 0.109(7) Uani 1 1 d D . . H9A H 0.6575 0.1870 0.4922 0.131 Uiso 1 1 calc R . . H9B H 0.6321 0.1878 0.5453 0.131 Uiso 1 1 calc R . . C10 C 0.6233(8) 0.0985(8) 0.4933(14) 0.22(2) Uani 1 1 d D . . H10A H 0.6477 0.0784 0.5332 0.261 Uiso 1 1 calc R . . H10B H 0.5929 0.0863 0.4955 0.261 Uiso 1 1 calc R . . C11 C 0.6267(8) 0.0678(12) 0.4302(13) 0.21(2) Uani 1 1 d D . . H11A H 0.6438 0.0252 0.4428 0.247 Uiso 1 1 calc R . . H11B H 0.6453 0.0980 0.4130 0.247 Uiso 1 1 calc R . . C12 C 0.5801(6) 0.0542(7) 0.3724(11) 0.135(10) Uani 1 1 d D . . H12A H 0.5633 0.0204 0.3885 0.161 Uiso 1 1 calc R . . H12B H 0.5869 0.0341 0.3345 0.161 Uiso 1 1 calc R . . C13 C 0.4554(5) 0.5927(5) 0.0950(5) 0.068(3) Uani 1 1 d D . . H13A H 0.4499 0.6352 0.1145 0.081 Uiso 1 1 calc R . . H13B H 0.4856 0.5966 0.0890 0.081 Uiso 1 1 calc R . . C14 C 0.4171(4) 0.5837(7) 0.0249(5) 0.066(3) Uani 1 1 d D . . H14A H 0.3875 0.5764 0.0318 0.080 Uiso 1 1 calc R . . H14B H 0.4141 0.6263 0.0002 0.080 Uiso 1 1 calc R . . C15 C 0.4221(4) 0.5286(6) -0.0205(6) 0.067(3) Uani 1 1 d D . . H15A H 0.4557 0.5204 -0.0093 0.080 Uiso 1 1 calc R . . H15B H 0.4092 0.5447 -0.0678 0.080 Uiso 1 1 calc R . . C16 C 0.3989(4) 0.4617(6) -0.0171(4) 0.064(3) Uani 1 1 d D . . H16A H 0.4051 0.4306 -0.0491 0.077 Uiso 1 1 calc R . . H16B H 0.3649 0.4691 -0.0339 0.077 Uiso 1 1 calc R . . C17 C 0.4438(8) 0.1816(13) 0.4782(14) 0.138(10) Uani 1 1 d . . . H17A H 0.4262 0.2126 0.4407 0.165 Uiso 1 1 calc R . . C18 C 0.4226(6) 0.2012(8) 0.5295(9) 0.088(5) Uani 1 1 d . . . H18A H 0.4216 0.2504 0.5319 0.106 Uiso 1 1 calc R . . H18B H 0.4427 0.1845 0.5746 0.106 Uiso 1 1 calc R . . C19 C 0.3728(14) 0.1730(18) 0.512(2) 0.24(2) Uani 1 1 d . . . H19A H 0.3674 0.1681 0.5546 0.291 Uiso 1 1 calc R . . H19B H 0.3508 0.2074 0.4847 0.291 Uiso 1 1 calc R . . C20 C 0.3607(7) 0.1148(11) 0.4777(10) 0.105(6) Uani 1 1 d . . . H20A H 0.3268 0.1162 0.4520 0.126 Uiso 1 1 calc R . . H20B H 0.3663 0.0788 0.5118 0.126 Uiso 1 1 calc R . . C21 C 0.3838(5) 0.0943(9) 0.4291(8) 0.084(4) Uani 1 1 d . . . H21A H 0.3864 0.0451 0.4294 0.101 Uiso 1 1 calc R . . H21B H 0.3639 0.1081 0.3828 0.101 Uiso 1 1 calc R . . C22 C 0.4315(7) 0.1239(11) 0.4456(12) 0.116(7) Uani 1 1 d . . . H22A H 0.4490 0.0935 0.4837 0.139 Uiso 1 1 calc R . . C23 C 0.3135(6) 0.5293(11) 0.1771(10) 0.099(5) Uani 1 1 d . . . H23A H 0.2983 0.5585 0.1369 0.119 Uiso 1 1 calc R . . C24 C 0.2949(5) 0.5575(10) 0.2292(8) 0.092(5) Uani 1 1 d . . . H24A H 0.2977 0.6067 0.2305 0.110 Uiso 1 1 calc R . . H24B H 0.3135 0.5400 0.2747 0.110 Uiso 1 1 calc R . . C25 C 0.2433(8) 0.5376(18) 0.2105(13) 0.149(10) Uani 1 1 d . . . H25A H 0.2358 0.5421 0.2518 0.179 Uiso 1 1 calc R . . H25B H 0.2241 0.5706 0.1774 0.179 Uiso 1 1 calc R . . C26 C 0.2287(10) 0.4719(15) 0.1828(18) 0.158(11) Uani 1 1 d . . . H26A H 0.1944 0.4717 0.1615 0.190 Uiso 1 1 calc R . . H26B H 0.2375 0.4396 0.2207 0.190 Uiso 1 1 calc R . . C27 C 0.2483(5) 0.4479(10) 0.1311(9) 0.091(5) Uani 1 1 d . . . H27A H 0.2445 0.3989 0.1262 0.109 Uiso 1 1 calc R . . H27B H 0.2306 0.4683 0.0867 0.109 Uiso 1 1 calc R . . C28 C 0.2991(6) 0.4651(11) 0.1510(11) 0.102(6) Uani 1 1 d . . . H28A H 0.3140 0.4359 0.1914 0.122 Uiso 1 1 calc R . . C29 C 0.6900(7) 0.2768(9) 0.1832(14) 0.167(12) Uani 1 1 d D . . H29A H 0.7026 0.2802 0.1467 0.201 Uiso 1 1 calc R . . H29B H 0.6725 0.2344 0.1773 0.201 Uiso 1 1 calc R . . C30 C 0.7278(11) 0.277(2) 0.2487(15) 0.29(3) Uani 1 1 d D . . H30A H 0.7465 0.2367 0.2536 0.437 Uiso 1 1 calc R . . H30B H 0.7151 0.2787 0.2847 0.437 Uiso 1 1 calc R . . H30C H 0.7474 0.3164 0.2520 0.437 Uiso 1 1 calc R . . S1T S 0.71702(14) 0.4268(2) 0.07238(18) 0.0918(12) Uani 1 1 d D . . F1T F 0.7931(3) 0.4888(5) 0.1502(6) 0.163(6) Uani 1 1 d D . . F2T F 0.8050(2) 0.4152(7) 0.0861(5) 0.177(7) Uani 1 1 d D . . F3T F 0.7915(3) 0.3857(6) 0.1735(4) 0.144(5) Uani 1 1 d D . . O1T O 0.7104(3) 0.3600(4) 0.0468(6) 0.181(8) Uani 1 1 d D . . O2T O 0.7119(3) 0.4778(5) 0.0230(5) 0.160(8) Uani 1 1 d D . . O3T O 0.6966(3) 0.4413(6) 0.1214(4) 0.125(5) Uani 1 1 d D . . C1T C 0.7802(4) 0.4293(4) 0.1234(4) 0.108(7) Uani 1 1 d D . . S2T S 0.5398(3) 0.0760(4) 0.6371(4) 0.086(3) Uani 0.559(10) 1 d PD A 1 F4T F 0.6270(3) 0.1144(9) 0.6969(9) 0.166(5) Uani 0.559(10) 1 d PD A 1 F5T F 0.6150(5) 0.0135(7) 0.7171(9) 0.166(5) Uani 0.559(10) 1 d PD A 1 F6T F 0.5931(6) 0.0925(11) 0.7655(5) 0.166(5) Uani 0.559(10) 1 d PD A 1 O4T O 0.5131(4) 0.0287(7) 0.6579(7) 0.137(6) Uani 0.559(10) 1 d PD A 1 O5T O 0.5515(5) 0.0563(9) 0.5804(5) 0.137(6) Uani 0.559(10) 1 d PD A 1 O6T O 0.5259(5) 0.1441(5) 0.6368(8) 0.137(6) Uani 0.559(10) 1 d PD A 1 C2T C 0.5970(4) 0.0740(5) 0.7082(6) 0.121(11) Uani 0.559(10) 1 d PD A 1 S2T* S 0.5604(4) 0.0827(5) 0.6327(5) 0.086(3) Uani 0.44 1 d PD A 2 F4T* F 0.5107(6) 0.1047(11) 0.7086(9) 0.166(5) Uani 0.44 1 d PD A 2 F5T* F 0.5492(9) 0.0141(8) 0.7319(10) 0.166(5) Uani 0.44 1 d PD A 2 F6T* F 0.5837(7) 0.1071(13) 0.7632(7) 0.166(5) Uani 0.44 1 d PD A 2 O4T* O 0.5269(6) 0.0371(10) 0.5899(7) 0.137(6) Uani 0.44 1 d PD A 2 O5T* O 0.6079(4) 0.0624(11) 0.6518(9) 0.137(6) Uani 0.44 1 d PD A 2 O6T* O 0.5516(8) 0.1516(6) 0.6153(9) 0.137(6) Uani 0.44 1 d PD A 2 C2T* C 0.5505(5) 0.0768(7) 0.7137(7) 0.121(11) Uani 0.44 1 d PD A 2 O1S O 0.1147(12) 0.1818(13) 0.3304(14) 0.147(10) Uani 0.50 1 d PD . . C1S C 0.1543(13) 0.1644(16) 0.3887(17) 0.147(10) Uani 0.50 1 d PD . . H1SA H 0.1653 0.1193 0.3828 0.176 Uiso 0.50 1 calc PR . . H1SB H 0.1456 0.1637 0.4292 0.176 Uiso 0.50 1 calc PR . . C2S C 0.1911(12) 0.2129(19) 0.3980(19) 0.147(10) Uani 0.50 1 d PD . . H2S1 H 0.2183 0.2007 0.4378 0.220 Uiso 0.50 1 calc PR . . H2S2 H 0.1802 0.2573 0.4046 0.220 Uiso 0.50 1 calc PR . . H2S3 H 0.1996 0.2132 0.3578 0.220 Uiso 0.50 1 calc PR . . O2S O 0.6803(8) 0.3595(18) 0.5232(15) 0.134(8) Uani 0.50 1 d PD . . H2SD H 0.6817 0.3267 0.4996 0.201 Uiso 0.50 1 calc PR . . C3S C 0.7174(10) 0.356(3) 0.5873(13) 0.134(8) Uani 0.50 1 d PD . . H3SA H 0.7114 0.3198 0.6147 0.161 Uiso 0.50 1 calc PR . . H3SB H 0.7195 0.3986 0.6120 0.161 Uiso 0.50 1 calc PR . . C4S C 0.7606(8) 0.344(3) 0.577(2) 0.134(8) Uani 0.50 1 d PD . . H4SA H 0.7858 0.3381 0.6212 0.201 Uiso 0.50 1 calc PR . . H4SB H 0.7676 0.3815 0.5532 0.201 Uiso 0.50 1 calc PR . . H4SC H 0.7577 0.3030 0.5504 0.201 Uiso 0.50 1 calc PR . . O3S O 0.4177(11) 0.2873(14) -0.0702(11) 0.131(8) Uani 0.50 1 d PD . . H3SC H 0.4396 0.3131 -0.0491 0.197 Uiso 0.50 1 calc PR . . C5S C 0.4010(13) 0.304(2) -0.1403(13) 0.131(8) Uani 0.50 1 d PD . . H5SA H 0.4245 0.2911 -0.1599 0.157 Uiso 0.50 1 calc PR . . H5SB H 0.3955 0.3522 -0.1463 0.157 Uiso 0.50 1 calc PR . . C6S C 0.3580(13) 0.268(2) -0.1751(16) 0.131(8) Uani 0.50 1 d PD . . H6SA H 0.3466 0.2786 -0.2234 0.197 Uiso 0.50 1 calc PR . . H6SB H 0.3347 0.2809 -0.1562 0.197 Uiso 0.50 1 calc PR . . H6SC H 0.3636 0.2197 -0.1691 0.197 Uiso 0.50 1 calc PR . . 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 0.0614(3) 0.0412(3) 0.0888(4) 0.0062(2) 0.0335(3) 0.00007(19) Pt2 0.0519(3) 0.0604(3) 0.0479(2) 0.00266(19) 0.01917(19) 0.00496(19) Cu1 0.0625(9) 0.0444(7) 0.0692(9) -0.0044(6) 0.0238(7) -0.0040(6) S1 0.0650(19) 0.0596(18) 0.078(2) 0.0121(16) 0.0265(16) -0.0055(14) S2 0.094(3) 0.0469(17) 0.130(3) -0.0166(19) 0.070(3) -0.0157(17) S3 0.0591(17) 0.0581(17) 0.0534(15) -0.0106(13) 0.0208(13) -0.0001(13) S4 0.0557(16) 0.0553(16) 0.0583(16) -0.0111(13) 0.0224(13) -0.0049(12) O1 0.074(6) 0.052(5) 0.073(5) -0.005(4) 0.021(5) -0.015(4) O2 0.097(7) 0.040(4) 0.089(6) -0.009(4) 0.041(6) 0.000(4) O3 0.066(6) 0.087(7) 0.081(7) 0.005(5) 0.019(5) -0.018(5) O4 0.106(7) 0.035(4) 0.114(8) -0.007(5) 0.054(6) 0.000(4) O5 0.055(5) 0.045(4) 0.071(5) -0.007(4) 0.013(4) -0.005(4) O6 0.077(6) 0.064(5) 0.065(5) -0.025(4) 0.019(5) 0.005(5) O7 0.064(5) 0.040(4) 0.067(5) -0.004(4) 0.016(4) -0.005(3) O8 0.062(5) 0.073(6) 0.058(5) -0.016(4) 0.015(4) -0.004(4) O9 0.088(8) 0.081(7) 0.174(12) 0.035(8) 0.078(8) 0.023(6) N1 0.069(6) 0.048(5) 0.069(6) 0.012(5) 0.022(5) 0.000(5) N2 0.072(7) 0.064(7) 0.097(8) -0.011(6) 0.044(6) -0.004(5) N3 0.061(6) 0.080(7) 0.063(6) -0.009(5) 0.028(5) 0.016(5) N4 0.049(5) 0.074(7) 0.060(6) 0.007(5) 0.018(5) 0.008(5) C1 0.050(6) 0.055(7) 0.082(9) 0.004(6) 0.025(6) -0.008(5) C2 0.065(8) 0.048(7) 0.114(11) -0.013(7) 0.047(8) -0.008(6) C3 0.049(6) 0.048(6) 0.091(9) 0.004(6) 0.029(6) 0.001(5) C4 0.050(6) 0.043(6) 0.099(10) 0.003(6) 0.022(6) 0.001(5) C5 0.052(6) 0.049(6) 0.053(6) -0.007(5) 0.018(5) -0.002(5) C6 0.054(6) 0.063(7) 0.050(6) -0.013(5) 0.022(5) -0.018(6) C7 0.043(5) 0.047(6) 0.058(6) -0.006(5) 0.018(5) -0.010(4) C8 0.061(7) 0.048(6) 0.051(6) -0.008(5) 0.021(5) -0.013(5) C9 0.072(10) 0.122(15) 0.116(14) 0.066(12) 0.013(9) 0.001(9) C10 0.15(2) 0.19(3) 0.35(5) 0.20(3) 0.14(3) 0.12(2) C11 0.17(3) 0.12(2) 0.39(6) 0.12(3) 0.17(4) 0.10(2) C12 0.18(2) 0.040(8) 0.26(3) 0.033(12) 0.17(2) 0.022(11) C13 0.088(9) 0.053(7) 0.068(8) -0.009(6) 0.034(7) -0.002(6) C14 0.072(8) 0.071(8) 0.057(7) 0.006(6) 0.024(6) 0.003(6) C15 0.061(7) 0.101(10) 0.042(6) 0.000(6) 0.023(5) 0.007(7) C16 0.078(8) 0.065(8) 0.058(7) 0.001(6) 0.035(6) 0.013(6) C17 0.120(17) 0.144(19) 0.19(2) -0.071(18) 0.108(18) -0.055(15) C18 0.096(11) 0.074(10) 0.108(12) 0.009(9) 0.052(10) 0.000(8) C19 0.29(4) 0.23(4) 0.36(5) -0.15(4) 0.28(4) -0.12(3) C20 0.110(14) 0.122(16) 0.108(13) -0.011(12) 0.070(12) -0.013(12) C21 0.073(9) 0.095(11) 0.090(10) 0.022(9) 0.037(8) -0.013(8) C22 0.106(13) 0.126(16) 0.146(17) -0.066(14) 0.084(13) -0.054(12) C23 0.082(11) 0.124(15) 0.104(13) -0.030(11) 0.048(10) 0.001(10) C24 0.078(10) 0.120(14) 0.086(10) 0.009(10) 0.039(8) 0.035(9) C25 0.100(16) 0.24(3) 0.136(19) -0.01(2) 0.081(15) 0.028(19) C26 0.119(19) 0.15(2) 0.25(4) -0.02(2) 0.12(2) 0.002(17) C27 0.056(8) 0.124(14) 0.101(11) 0.022(10) 0.037(8) 0.016(8) C28 0.072(10) 0.121(15) 0.128(15) -0.003(12) 0.055(11) 0.013(10) C29 0.13(2) 0.15(2) 0.26(4) 0.03(2) 0.12(3) -0.014(19) C30 0.24(5) 0.49(9) 0.15(3) 0.05(4) 0.08(3) 0.15(5) S1T 0.087(3) 0.111(3) 0.065(2) 0.011(2) 0.0136(19) 0.007(2) F1T 0.114(10) 0.155(13) 0.185(14) -0.062(11) 0.012(9) -0.021(9) F2T 0.157(12) 0.264(19) 0.150(12) 0.030(12) 0.104(10) 0.061(12) F3T 0.091(7) 0.217(15) 0.109(8) 0.041(9) 0.020(6) 0.050(9) O1T 0.20(2) 0.143(15) 0.173(17) -0.026(14) 0.040(15) 0.007(14) O2T 0.109(11) 0.24(2) 0.113(11) 0.106(12) 0.016(8) 0.015(11) O3T 0.085(8) 0.193(16) 0.099(9) 0.011(9) 0.037(7) 0.011(9) C1T 0.094(12) 0.17(2) 0.077(10) 0.033(12) 0.049(10) 0.045(13) S2T 0.107(8) 0.068(3) 0.081(3) 0.009(2) 0.032(4) 0.016(4) F4T 0.190(11) 0.138(9) 0.140(8) 0.014(7) 0.025(7) 0.029(8) F5T 0.190(11) 0.138(9) 0.140(8) 0.014(7) 0.025(7) 0.029(8) F6T 0.190(11) 0.138(9) 0.140(8) 0.014(7) 0.025(7) 0.029(8) O4T 0.154(14) 0.089(7) 0.142(10) -0.010(7) 0.023(9) 0.030(8) O5T 0.154(14) 0.089(7) 0.142(10) -0.010(7) 0.023(9) 0.030(8) O6T 0.154(14) 0.089(7) 0.142(10) -0.010(7) 0.023(9) 0.030(8) C2T 0.12(2) 0.069(15) 0.16(3) 0.042(17) 0.03(2) -0.004(16) S2T* 0.107(8) 0.068(3) 0.081(3) 0.009(2) 0.032(4) 0.016(4) F4T* 0.190(11) 0.138(9) 0.140(8) 0.014(7) 0.025(7) 0.029(8) F5T* 0.190(11) 0.138(9) 0.140(8) 0.014(7) 0.025(7) 0.029(8) F6T* 0.190(11) 0.138(9) 0.140(8) 0.014(7) 0.025(7) 0.029(8) O4T* 0.154(14) 0.089(7) 0.142(10) -0.010(7) 0.023(9) 0.030(8) O5T* 0.154(14) 0.089(7) 0.142(10) -0.010(7) 0.023(9) 0.030(8) O6T* 0.154(14) 0.089(7) 0.142(10) -0.010(7) 0.023(9) 0.030(8) C2T* 0.12(2) 0.069(15) 0.16(3) 0.042(17) 0.03(2) -0.004(16) O1S 0.28(3) 0.082(13) 0.124(16) 0.025(12) 0.13(2) 0.022(16) C1S 0.28(3) 0.082(13) 0.124(16) 0.025(12) 0.13(2) 0.022(16) C2S 0.28(3) 0.082(13) 0.124(16) 0.025(12) 0.13(2) 0.022(16) O2S 0.097(14) 0.155(19) 0.139(18) -0.017(16) 0.030(12) 0.005(14) C3S 0.097(14) 0.155(19) 0.139(18) -0.017(16) 0.030(12) 0.005(14) C4S 0.097(14) 0.155(19) 0.139(18) -0.017(16) 0.030(12) 0.005(14) O3S 0.17(2) 0.096(14) 0.100(13) 0.007(11) 0.024(14) 0.009(13) C5S 0.17(2) 0.096(14) 0.100(13) 0.007(11) 0.024(14) 0.009(13) C6S 0.17(2) 0.096(14) 0.100(13) 0.007(11) 0.024(14) 0.009(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 N2 2.034(11) . ? Pt1 N1 2.058(11) . ? Pt1 S1 2.273(3) . ? Pt1 S2 2.274(4) . ? Pt2 N4 2.057(10) . ? Pt2 N3 2.098(10) . ? Pt2 S3 2.268(3) . ? Pt2 S4 2.276(3) . ? Cu1 O5 1.924(8) . ? Cu1 O2 1.926(8) . ? Cu1 O1 1.941(9) . ? Cu1 O6 1.952(9) . ? Cu1 O9 2.252(11) . ? S1 C4 1.775(15) . ? S1 C9 1.819(7) . ? S2 C4 1.791(13) . ? S2 C12 1.819(7) . ? S3 C8 1.799(12) . ? S3 C13 1.820(7) . ? S4 C8 1.785(11) . ? S4 C16 1.819(7) . ? O1 C1 1.262(15) . ? O2 C2 1.257(17) . ? O3 C1 1.204(16) . ? O4 C2 1.205(15) . ? O5 C5 1.271(14) . ? O6 C6 1.255(15) . ? O7 C5 1.222(13) . ? O8 C6 1.225(13) . ? O9 C29 1.409(5) . ? N1 C17 1.45(2) . ? N2 C22 1.457(19) . ? N3 C23 1.46(2) . ? N4 C28 1.48(2) . ? C1 C3 1.523(17) . ? C2 C3 1.52(2) . ? C3 C4 1.339(18) . ? C5 C7 1.508(15) . ? C6 C7 1.533(16) . ? C7 C8 1.324(16) . ? C9 C10 1.521(10) . ? C10 C11 1.497(14) . ? C11 C12 1.521(10) . ? C13 C14 1.521(10) . ? C14 C15 1.497(14) . ? C15 C16 1.521(10) . ? C17 C22 1.32(3) . ? C17 C18 1.50(2) . ? C18 C19 1.54(3) . ? C19 C20 1.34(3) . ? C20 C21 1.50(2) . ? C21 C22 1.49(2) . ? C23 C28 1.39(3) . ? C23 C24 1.51(2) . ? C24 C25 1.53(3) . ? C25 C26 1.43(4) . ? C26 C27 1.50(3) . ? C27 C28 1.49(2) . ? C29 C30 1.439(5) . ? S1T O2T 1.417(5) . ? S1T O3T 1.417(5) . ? S1T O1T 1.417(5) . ? S1T C1T 1.839(10) . ? F1T C1T 1.306(5) . ? F2T C1T 1.306(5) . ? F3T C1T 1.307(5) . ? S2T O6T 1.417(5) . ? S2T O5T 1.417(5) . ? S2T O4T 1.417(5) . ? S2T C2T 1.839(10) . ? F4T C2T 1.306(5) . ? F5T C2T 1.306(5) . ? F6T C2T 1.306(5) . ? S2T* O5T* 1.417(5) . ? S2T* O6T* 1.417(5) . ? S2T* O4T* 1.417(5) . ? S2T* C2T* 1.839(10) . ? F4T* C2T* 1.306(5) . ? F5T* C2T* 1.306(5) . ? F6T* C2T* 1.306(5) . ? O1S C1S 1.415(5) . ? C1S C2S 1.441(5) . ? O2S C3S 1.410(5) . ? C3S C4S 1.438(5) . ? O3S C5S 1.409(5) . ? C5S C6S 1.440(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Pt1 N1 82.0(4) . . ? N2 Pt1 S1 177.1(4) . . ? N1 Pt1 S1 100.4(3) . . ? N2 Pt1 S2 100.6(3) . . ? N1 Pt1 S2 174.3(3) . . ? S1 Pt1 S2 76.83(14) . . ? N4 Pt2 N3 83.1(4) . . ? N4 Pt2 S3 176.2(3) . . ? N3 Pt2 S3 100.5(3) . . ? N4 Pt2 S4 99.2(3) . . ? N3 Pt2 S4 176.8(3) . . ? S3 Pt2 S4 77.10(10) . . ? O5 Cu1 O2 175.1(4) . . ? O5 Cu1 O1 88.4(4) . . ? O2 Cu1 O1 91.5(4) . . ? O5 Cu1 O6 91.4(4) . . ? O2 Cu1 O6 87.9(4) . . ? O1 Cu1 O6 169.9(4) . . ? O5 Cu1 O9 90.9(4) . . ? O2 Cu1 O9 94.1(4) . . ? O1 Cu1 O9 92.4(5) . . ? O6 Cu1 O9 97.6(5) . . ? C4 S1 C9 101.6(8) . . ? C4 S1 Pt1 87.8(4) . . ? C9 S1 Pt1 105.3(5) . . ? C4 S2 C12 102.1(7) . . ? C4 S2 Pt1 87.4(5) . . ? C12 S2 Pt1 108.7(7) . . ? C8 S3 C13 100.4(6) . . ? C8 S3 Pt2 88.0(4) . . ? C13 S3 Pt2 106.0(4) . . ? C8 S4 C16 102.9(6) . . ? C8 S4 Pt2 88.1(4) . . ? C16 S4 Pt2 105.8(4) . . ? C1 O1 Cu1 128.2(8) . . ? C2 O2 Cu1 130.2(9) . . ? C5 O5 Cu1 128.2(7) . . ? C6 O6 Cu1 127.2(7) . . ? C29 O9 Cu1 125.8(12) . . ? C17 N1 Pt1 108.8(10) . . ? C22 N2 Pt1 110.6(9) . . ? C23 N3 Pt2 107.8(9) . . ? C28 N4 Pt2 109.1(10) . . ? O3 C1 O1 123.5(12) . . ? O3 C1 C3 118.3(12) . . ? O1 C1 C3 118.3(12) . . ? O4 C2 O2 126.6(14) . . ? O4 C2 C3 116.4(14) . . ? O2 C2 C3 117.0(11) . . ? C4 C3 C2 120.6(12) . . ? C4 C3 C1 119.0(12) . . ? C2 C3 C1 120.3(11) . . ? C3 C4 S1 128.6(10) . . ? C3 C4 S2 126.5(11) . . ? S1 C4 S2 104.8(7) . . ? O7 C5 O5 124.7(10) . . ? O7 C5 C7 117.9(10) . . ? O5 C5 C7 117.4(10) . . ? O8 C6 O6 124.4(11) . . ? O8 C6 C7 117.7(11) . . ? O6 C6 C7 117.9(10) . . ? C8 C7 C5 120.5(10) . . ? C8 C7 C6 119.3(9) . . ? C5 C7 C6 120.3(9) . . ? C7 C8 S4 128.5(9) . . ? C7 C8 S3 126.5(9) . . ? S4 C8 S3 104.4(6) . . ? C10 C9 S1 116.9(11) . . ? C11 C10 C9 116(2) . . ? C10 C11 C12 116(2) . . ? C11 C12 S2 118.0(13) . . ? C14 C13 S3 115.6(8) . . ? C15 C14 C13 118.7(11) . . ? C14 C15 C16 116.7(10) . . ? C15 C16 S4 118.0(8) . . ? C22 C17 N1 117.3(17) . . ? C22 C17 C18 118.9(17) . . ? N1 C17 C18 116.4(17) . . ? C17 C18 C19 112.5(18) . . ? C20 C19 C18 120(2) . . ? C19 C20 C21 119.3(18) . . ? C22 C21 C20 113.7(15) . . ? C17 C22 N2 115.6(15) . . ? C17 C22 C21 122.2(17) . . ? N2 C22 C21 116.2(14) . . ? C28 C23 N3 115.2(14) . . ? C28 C23 C24 118.2(17) . . ? N3 C23 C24 112.9(14) . . ? C23 C24 C25 110.2(16) . . ? C26 C25 C24 119(2) . . ? C25 C26 C27 116(2) . . ? C28 C27 C26 112.1(19) . . ? C23 C28 N4 113.4(15) . . ? C23 C28 C27 117.8(16) . . ? N4 C28 C27 115.3(16) . . ? O9 C29 C30 109.6(8) . . ? O2T S1T O3T 115.3(2) . . ? O2T S1T O1T 115.3(2) . . ? O3T S1T O1T 115.3(2) . . ? O2T S1T C1T 102.7(3) . . ? O3T S1T C1T 102.7(3) . . ? O1T S1T C1T 102.7(3) . . ? F1T C1T F2T 107.6(5) . . ? F1T C1T F3T 107.6(5) . . ? F2T C1T F3T 107.6(5) . . ? F1T C1T S1T 111.3(5) . . ? F2T C1T S1T 111.3(5) . . ? F3T C1T S1T 111.3(5) . . ? O6T S2T O5T 115.3(2) . . ? O6T S2T O4T 115.3(2) . . ? O5T S2T O4T 115.3(2) . . ? O6T S2T C2T 102.7(3) . . ? O5T S2T C2T 102.7(3) . . ? O4T S2T C2T 102.7(3) . . ? F6T C2T F5T 107.6(5) . . ? F6T C2T F4T 107.6(5) . . ? F5T C2T F4T 107.6(5) . . ? F6T C2T S2T 111.3(5) . . ? F5T C2T S2T 111.3(5) . . ? F4T C2T S2T 111.3(5) . . ? O5T* S2T* O6T* 115.3(2) . . ? O5T* S2T* O4T* 115.3(2) . . ? O6T* S2T* O4T* 115.3(2) . . ? O5T* S2T* C2T* 102.7(3) . . ? O6T* S2T* C2T* 102.7(3) . . ? O4T* S2T* C2T* 102.7(3) . . ? F5T* C2T* F6T* 107.6(5) . . ? F5T* C2T* F4T* 107.6(5) . . ? F6T* C2T* F4T* 107.6(5) . . ? F5T* C2T* S2T* 111.3(5) . . ? F6T* C2T* S2T* 111.3(5) . . ? F4T* C2T* S2T* 111.3(5) . . ? O1S C1S C2S 109.4(8) . . ? O2S C3S C4S 109.3(8) . . ? O3S C5S C6S 109.5(8) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O9 H9 O3T 0.94 2.01 2.916(16) 160.4 . N1 H1A O6T 0.91 2.26 3.100(19) 153.5 . O2S H2SD O3 0.83 2.04 2.76(3) 144.4 . O3S H3SC O8 0.83 1.93 2.74(3) 164.7 . N1 H1B O8 0.91 2.30 3.185(13) 164.4 2_655 N1 H1B O6 0.91 2.43 3.104(13) 131.2 2_655 N2 H2A O4 0.91 2.02 2.916(17) 166.0 2_655 N2 H2A O2 0.91 2.60 3.233(16) 127.6 2_655 N2 H2B O4T 0.91 2.48 3.23(2) 140.5 5_656 N3 H3A O7 0.91 2.14 2.994(14) 156.5 2_655 N3 H3A O5 0.91 2.48 3.156(14) 131.3 2_655 N4 H4A O2T 0.91 2.12 2.942(12) 149.2 5_665 N4 H4B O3 0.91 2.24 3.134(15) 166.1 2_655 N4 H4B O1 0.91 2.38 3.019(13) 127.0 2_655 _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 27.27 _diffrn_measured_fraction_theta_full 0.967 _refine_diff_density_max 2.732 _refine_diff_density_min -2.457 _refine_diff_density_rms 0.208