# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Dirk Steinborn' _publ_contact_author_email DIRK.STEINBORN@CHEMIE.UNI-HALLE.DE _publ_section_title ; Synthesis, characterization and reactivity of carbohydrate platinum(IV) complexes with thioglycoside ligands ; loop_ _publ_author_name 'Dirk Steinborn' 'Alexei Demchenko' 'Papapida Pornsuriyasak' 'Nigam Rath' 'Tobias Ruffer' ; J.Schmidt ; 'Cornelia Vetter' # Attachment 'pub_vetter_compound19.cif' data_conny2 _database_code_depnum_ccdc_archive 'CCDC 758897' #TrackingRef 'pub_vetter_compound19.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H48 B F4 N3 O9 Pt S2' _chemical_formula_weight 1180.935 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 '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' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M P4(1)2(1)2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 22.1611(9) _cell_length_b 22.1611(9) _cell_length_c 43.735(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 21479.0(16) _cell_formula_units_Z 16 _cell_measurement_temperature 100 _cell_measurement_reflns_used 4508 _cell_measurement_theta_min 3.0269 _cell_measurement_theta_max 61.9997 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.461 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 9472 _exptl_absorpt_coefficient_mu 6.194 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'oxford gemini s' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 1 _diffrn_standards_interval_count 50 _diffrn_standards_interval_time 10 _diffrn_standards_decay_% 0 _diffrn_reflns_number 66857 _diffrn_reflns_av_R_equivalents 0.1328 _diffrn_reflns_av_sigmaI/netI 0.3425 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -49 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_theta_min 4.47 _diffrn_reflns_theta_max 61.49 _reflns_number_total 16385 _reflns_number_gt 4582 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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. Due to the small crystal size the measurement was performed with very high exposure times. A further increase was not possible, as the crystal was covered quickly with ice. Therefore, the number of observed reflections is comparatively low and thus a further refinement of disordered groups as well as possible packing solvent molecules has been prooved to be not possible. ; _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^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.044(9) _refine_ls_number_reflns 16385 _refine_ls_number_parameters 1103 _refine_ls_number_restraints 1332 _refine_ls_R_factor_all 0.1755 _refine_ls_R_factor_gt 0.0481 _refine_ls_wR_factor_ref 0.0966 _refine_ls_wR_factor_gt 0.0785 _refine_ls_goodness_of_fit_ref 0.617 _refine_ls_restrained_S_all 0.621 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.001 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 C1 C 0.3699(8) 0.2221(8) 0.0735(3) 0.060(6) Uani 1 1 d . . . H1A H 0.3597 0.2027 0.0546 0.090 Uiso 1 1 calc R . . H1B H 0.4097 0.2098 0.0797 0.090 Uiso 1 1 calc R . . H1C H 0.3691 0.2650 0.0708 0.090 Uiso 1 1 calc R . . C2 C 0.2594(8) 0.2703(7) 0.0982(3) 0.054(6) Uani 1 1 d . . . H2A H 0.2266 0.2602 0.0849 0.080 Uiso 1 1 calc R . . H2B H 0.2852 0.2992 0.0884 0.080 Uiso 1 1 calc R . . H2C H 0.2438 0.2874 0.1168 0.080 Uiso 1 1 calc R . . C3 C 0.3632(8) 0.2502(7) 0.1318(3) 0.043(5) Uani 1 1 d . . . H3A H 0.3936 0.2258 0.1413 0.064 Uiso 1 1 calc R . . H3B H 0.3411 0.2717 0.1472 0.064 Uiso 1 1 calc R . . H3C H 0.3820 0.2785 0.1181 0.064 Uiso 1 1 calc R . . C4 C 0.2534(7) 0.1196(7) 0.0559(4) 0.052(5) Uani 1 1 d DU . . H4 H 0.2815 0.1413 0.0446 0.062 Uiso 1 1 calc R . . C5 C 0.2232(8) 0.0738(8) 0.0405(4) 0.059(5) Uani 1 1 d DU . . H5 H 0.2303 0.0645 0.0200 0.071 Uiso 1 1 calc R . . C6 C 0.1819(8) 0.0435(8) 0.0581(4) 0.065(5) Uani 1 1 d DU . . H6 H 0.1595 0.0120 0.0499 0.078 Uiso 1 1 calc R . . C7 C 0.1732(8) 0.0629(8) 0.0922(3) 0.053(5) Uani 1 1 d DU . . H7 H 0.1458 0.0436 0.1050 0.064 Uiso 1 1 calc R . . C8 C 0.2081(7) 0.1096(8) 0.1021(4) 0.044(4) Uani 1 1 d DU . . C9 C 0.2003(9) 0.1301(7) 0.1331(3) 0.046(4) Uani 1 1 d DU . . C10 C 0.1509(9) 0.1072(8) 0.1537(4) 0.069(5) Uani 1 1 d DU . . H10 H 0.1253 0.0754 0.1487 0.083 Uiso 1 1 calc R . . C11 C 0.1480(9) 0.1387(8) 0.1807(5) 0.083(6) Uani 1 1 d DU . . H11 H 0.1179 0.1278 0.1944 0.100 Uiso 1 1 calc R . . C12 C 0.1840(9) 0.1828(10) 0.1887(5) 0.092(6) Uani 1 1 d DU . . H12 H 0.1795 0.2021 0.2075 0.110 Uiso 1 1 calc R . . C13 C 0.2296(8) 0.2001(9) 0.1683(4) 0.065(5) Uani 1 1 d DU . . H13 H 0.2566 0.2299 0.1744 0.078 Uiso 1 1 calc R . . C14 C 0.3778(9) 0.0756(8) 0.0935(3) 0.060(5) Uani 1 1 d U . . H14A H 0.3870 0.0996 0.0756 0.073 Uiso 1 1 calc R . . H14B H 0.3458 0.0477 0.0882 0.073 Uiso 1 1 calc R . . C15 C 0.4356(7) 0.0391(7) 0.1034(3) 0.050(5) Uani 1 1 d U . . H15A H 0.4722 0.0622 0.0999 0.060 Uiso 1 1 calc R . . H15B H 0.4385 0.0011 0.0925 0.060 Uiso 1 1 calc R . . C16 C 0.3744(7) 0.0905(7) 0.1439(4) 0.033(3) Uani 1 1 d U . . C17 C 0.3857(8) 0.0735(8) 0.2078(4) 0.049(5) Uani 1 1 d U . . H17 H 0.4276 0.0668 0.2015 0.059 Uiso 1 1 calc R . . C18 C 0.3838(10) 0.1122(9) 0.2373(4) 0.062(6) Uani 1 1 d . . . H18 H 0.3421 0.1212 0.2430 0.075 Uiso 1 1 calc R . . C19 C 0.4135(7) 0.0728(7) 0.2611(3) 0.029(4) Uani 1 1 d . . . H19 H 0.4557 0.0656 0.2556 0.035 Uiso 1 1 calc R . . C20 C 0.3829(8) 0.0159(8) 0.2654(4) 0.044(5) Uani 1 1 d U . . H20 H 0.4037 -0.0084 0.2809 0.053 Uiso 1 1 calc R . . C21 C 0.3824(7) -0.0148(7) 0.2367(3) 0.027(4) Uani 1 1 d . . . H21 H 0.4242 -0.0242 0.2312 0.033 Uiso 1 1 calc R . . C22 C 0.3751(10) 0.2213(8) 0.2319(4) 0.047(4) Uani 1 1 d . . . C23 C 0.4224(6) 0.2692(6) 0.2166(2) 0.046(4) Uani 1 1 d G . . C24 C 0.3960(5) 0.3261(7) 0.2164(3) 0.085(8) Uani 1 1 d G . . H24 H 0.3594 0.3324 0.2263 0.102 Uiso 1 1 calc R . . C25 C 0.4243(7) 0.3736(5) 0.2013(3) 0.116(11) Uani 1 1 d G . . H25 H 0.4066 0.4116 0.2012 0.139 Uiso 1 1 calc R . . C26 C 0.4789(7) 0.3641(6) 0.1865(3) 0.081(8) Uani 1 1 d G . . H26 H 0.4978 0.3959 0.1764 0.097 Uiso 1 1 calc R . . C27 C 0.5054(5) 0.3072(7) 0.1867(3) 0.161(13) Uani 1 1 d G . . H27 H 0.5419 0.3009 0.1768 0.194 Uiso 1 1 calc R . . C28 C 0.4771(6) 0.2598(5) 0.2018(3) 0.089(7) Uani 1 1 d G . . H28 H 0.4948 0.2217 0.2020 0.107 Uiso 1 1 calc R . . C29 C 0.4496(9) 0.0994(8) 0.3121(3) 0.047(4) Uani 1 1 d . . . C30 C 0.4420(5) 0.1440(5) 0.3373(2) 0.046(4) Uani 1 1 d G . . C31 C 0.4042(5) 0.1940(5) 0.3366(2) 0.096(5) Uani 1 1 d G . . H31 H 0.3814 0.2020 0.3192 0.115 Uiso 1 1 calc R . . C32 C 0.4004(5) 0.2320(4) 0.3618(3) 0.112(9) Uani 1 1 d G . . H32 H 0.3751 0.2654 0.3612 0.135 Uiso 1 1 calc R . . C33 C 0.4345(6) 0.2200(5) 0.3878(2) 0.047(3) Uani 1 1 d G . . H33 H 0.4320 0.2454 0.4046 0.056 Uiso 1 1 calc R . . C34 C 0.4723(5) 0.1700(5) 0.3885(2) 0.075(6) Uani 1 1 d G . . H34 H 0.4951 0.1619 0.4059 0.090 Uiso 1 1 calc R . . C35 C 0.4761(4) 0.1319(4) 0.3633(3) 0.096(5) Uani 1 1 d G . . H35 H 0.5014 0.0985 0.3638 0.115 Uiso 1 1 calc R . . C36 C 0.3075(10) 0.0248(8) 0.3058(4) 0.053(3) Uani 1 1 d U . . C37 C 0.2444(4) 0.0357(5) 0.3110(3) 0.056(4) Uani 1 1 d GU . . C38 C 0.2096(6) 0.0691(5) 0.2908(2) 0.061(5) Uani 1 1 d GU . . H38 H 0.2260 0.0819 0.2723 0.073 Uiso 1 1 calc R . . C39 C 0.1503(6) 0.0835(5) 0.2981(3) 0.079(6) Uani 1 1 d GU . . H39 H 0.1270 0.1059 0.2846 0.094 Uiso 1 1 calc R . . C40 C 0.1258(4) 0.0645(6) 0.3257(3) 0.103(8) Uani 1 1 d G . . H40 H 0.0861 0.0741 0.3307 0.123 Uiso 1 1 calc R . . C41 C 0.1606(6) 0.0310(5) 0.3460(2) 0.053(3) Uani 1 1 d GU . . H41 H 0.1442 0.0182 0.3645 0.064 Uiso 1 1 calc R . . C42 C 0.2199(6) 0.0166(5) 0.3387(2) 0.064(5) Uani 1 1 d GU . . H42 H 0.2432 -0.0058 0.3522 0.077 Uiso 1 1 calc R . . C43 C 0.3469(7) -0.0741(9) 0.2377(4) 0.049(5) Uani 1 1 d . . . H43A H 0.3541 -0.0946 0.2569 0.059 Uiso 1 1 calc R . . H43B H 0.3040 -0.0659 0.2360 0.059 Uiso 1 1 calc R . . C44 C 0.3579(7) -0.1741(9) 0.2178(4) 0.044(5) Uani 1 1 d . . . C45 C 0.3855(5) -0.2104(6) 0.1927(2) 0.036(5) Uani 1 1 d G . . C46 C 0.3901(5) -0.2723(6) 0.1971(2) 0.069(6) Uani 1 1 d G . . H46 H 0.3769 -0.2895 0.2154 0.083 Uiso 1 1 calc R . . C47 C 0.4143(6) -0.3087(5) 0.1743(4) 0.077(7) Uani 1 1 d G . . H47 H 0.4174 -0.3501 0.1773 0.093 Uiso 1 1 calc R . . C48 C 0.4340(5) -0.2830(7) 0.1471(3) 0.071(7) Uani 1 1 d G . . H48 H 0.4502 -0.3073 0.1318 0.085 Uiso 1 1 calc R . . C49 C 0.4294(5) -0.2211(7) 0.1427(2) 0.076(7) Uani 1 1 d G . . H49 H 0.4426 -0.2039 0.1244 0.091 Uiso 1 1 calc R . . C50 C 0.4052(5) -0.1848(5) 0.1655(3) 0.061(6) Uani 1 1 d G . . H50 H 0.4022 -0.1433 0.1625 0.073 Uiso 1 1 calc R . . C51 C 0.7672(10) -0.2462(9) 0.1889(4) 0.113(11) Uani 1 1 d . . . H51A H 0.7580 -0.2779 0.2031 0.170 Uiso 1 1 calc R . . H51B H 0.7946 -0.2181 0.1983 0.170 Uiso 1 1 calc R . . H51C H 0.7856 -0.2631 0.1710 0.170 Uiso 1 1 calc R . . C52 C 0.7136(8) -0.1414(7) 0.2092(4) 0.066(7) Uani 1 1 d U . . H52A H 0.6940 -0.1510 0.2282 0.100 Uiso 1 1 calc R . . H52B H 0.7021 -0.1015 0.2029 0.100 Uiso 1 1 calc R . . H52C H 0.7565 -0.1430 0.2119 0.100 Uiso 1 1 calc R . . C53 C 0.7423(8) -0.1509(8) 0.1486(3) 0.059(6) Uani 1 1 d U . . H53A H 0.7415 -0.1675 0.1283 0.089 Uiso 1 1 calc R . . H53B H 0.7830 -0.1513 0.1562 0.089 Uiso 1 1 calc R . . H53C H 0.7277 -0.1102 0.1481 0.089 Uiso 1 1 calc R . . C54 C 0.6163(7) -0.2496(8) 0.2336(3) 0.050(5) Uani 1 1 d DU . . H54 H 0.6358 -0.2198 0.2449 0.060 Uiso 1 1 calc R . . C55 C 0.5772(7) -0.2846(7) 0.2471(4) 0.048(3) Uani 1 1 d DU . . H55 H 0.5743 -0.2807 0.2682 0.058 Uiso 1 1 calc R . . C65 C 0.5298(8) -0.0768(8) 0.1839(3) 0.057(4) Uani 1 1 d . . . H66A H 0.5452 -0.0370 0.1889 0.068 Uiso 1 1 calc R . . H66B H 0.4919 -0.0829 0.1945 0.068 Uiso 1 1 calc R . . C56 C 0.5404(10) -0.3258(8) 0.2341(4) 0.068(5) Uani 1 1 d U . . H57 H 0.5090 -0.3458 0.2439 0.082 Uiso 1 1 calc R . . C57 C 0.5567(8) -0.3333(8) 0.2045(4) 0.065(5) Uani 1 1 d DU . . H58 H 0.5380 -0.3643 0.1938 0.079 Uiso 1 1 calc R . . C58 C 0.5979(7) -0.2996(9) 0.1890(3) 0.048(3) Uani 1 1 d DU . . C59 C 0.6170(8) -0.3034(9) 0.1543(4) 0.051(4) Uani 1 1 d DU . . C60 C 0.5945(9) -0.3435(8) 0.1368(5) 0.069(6) Uani 1 1 d DU . . H61 H 0.5636 -0.3668 0.1450 0.083 Uiso 1 1 calc R . . C61 C 0.6113(9) -0.3563(9) 0.1065(5) 0.078(7) Uani 1 1 d D . . H62 H 0.5935 -0.3848 0.0938 0.094 Uiso 1 1 calc R . . C62 C 0.6596(10) -0.3185(11) 0.0988(4) 0.092(8) Uani 1 1 d DU . . H63 H 0.6800 -0.3236 0.0804 0.110 Uiso 1 1 calc R . . C63 C 0.6765(10) -0.2735(10) 0.1189(4) 0.092(7) Uani 1 1 d DU . . H64 H 0.7022 -0.2439 0.1113 0.110 Uiso 1 1 calc R . . C64 C 0.5754(8) -0.1256(8) 0.1926(4) 0.063(6) Uani 1 1 d . . . H65A H 0.6030 -0.1096 0.2078 0.076 Uiso 1 1 calc R . . H65B H 0.5541 -0.1594 0.2017 0.076 Uiso 1 1 calc R . . C66 C 0.5846(8) -0.1332(8) 0.1397(4) 0.050(5) Uani 1 1 d U . . C67 C 0.5702(8) -0.1179(8) 0.0786(4) 0.050(5) Uani 1 1 d U . . H67 H 0.5635 -0.0757 0.0845 0.060 Uiso 1 1 calc R . . C68 C 0.6134(8) -0.1243(9) 0.0483(4) 0.044(4) Uani 1 1 d U . . H68 H 0.6268 -0.1662 0.0457 0.052 Uiso 1 1 calc R . . C69 C 0.5747(8) -0.1038(8) 0.0204(4) 0.049(3) Uani 1 1 d U . . H69 H 0.5707 -0.0598 0.0210 0.059 Uiso 1 1 calc R . . C70 C 0.5111(9) -0.1317(9) 0.0176(4) 0.052(4) Uani 1 1 d U . . H70 H 0.4886 -0.1140 0.0006 0.063 Uiso 1 1 calc R . . C71 C 0.4718(9) -0.1263(10) 0.0510(3) 0.059(5) Uani 1 1 d U . . H71 H 0.4631 -0.0837 0.0552 0.070 Uiso 1 1 calc R . . C72 C 0.7114(9) -0.1127(9) 0.0575(4) 0.047(3) Uani 1 1 d U . . C73 C 0.7595(6) -0.0701(7) 0.0588(3) 0.079(6) Uani 1 1 d GU . . C74 C 0.8075(8) -0.0838(6) 0.0780(3) 0.100(8) Uani 1 1 d G . . H74 H 0.8069 -0.1192 0.0895 0.120 Uiso 1 1 calc R . . C75 C 0.8564(6) -0.0448(8) 0.0801(3) 0.117(9) Uani 1 1 d GU . . H75 H 0.8885 -0.0540 0.0930 0.141 Uiso 1 1 calc R . . C76 C 0.8574(7) 0.0080(7) 0.0629(4) 0.123(9) Uani 1 1 d GU . . H76 H 0.8901 0.0341 0.0643 0.147 Uiso 1 1 calc R . . C77 C 0.8094(9) 0.0217(6) 0.0437(3) 0.128(8) Uani 1 1 d GU . . H77 H 0.8100 0.0571 0.0322 0.154 Uiso 1 1 calc R . . C78 C 0.7605(7) -0.0173(8) 0.0416(3) 0.113(8) Uani 1 1 d GU . . H78 H 0.7284 -0.0081 0.0287 0.136 Uiso 1 1 calc R . . C79 C 0.5971(10) -0.0833(9) -0.0301(4) 0.062(4) Uani 1 1 d U . . C80 C 0.6385(4) -0.0980(5) -0.05567(19) 0.049(5) Uani 1 1 d GU . . C81 C 0.6808(5) -0.1439(4) -0.0523(2) 0.049(3) Uani 1 1 d G . . H81 H 0.6842 -0.1641 -0.0337 0.059 Uiso 1 1 calc R . . C82 C 0.7180(4) -0.1596(4) -0.0766(3) 0.074(6) Uani 1 1 d GU . . H82 H 0.7463 -0.1902 -0.0743 0.089 Uiso 1 1 calc R . . C83 C 0.7129(5) -0.1294(6) -0.1043(2) 0.081(6) Uani 1 1 d GU . . H83 H 0.7378 -0.1398 -0.1206 0.097 Uiso 1 1 calc R . . C84 C 0.6707(6) -0.0835(6) -0.10774(19) 0.088(6) Uani 1 1 d GU . . H84 H 0.6673 -0.0633 -0.1263 0.105 Uiso 1 1 calc R . . C85 C 0.6335(5) -0.0678(5) -0.0834(2) 0.060(5) Uani 1 1 d GU . . H85 H 0.6052 -0.0371 -0.0857 0.071 Uiso 1 1 calc R . . C86 C 0.5116(10) -0.2151(9) -0.0133(4) 0.062(4) Uani 1 1 d . . . C87 C 0.5026(7) -0.2824(6) -0.0158(6) 0.112(10) Uani 1 1 d G . . C88 C 0.5077(7) -0.3069(11) -0.0449(4) 0.135(11) Uani 1 1 d G . . H88 H 0.5109 -0.2816 -0.0618 0.162 Uiso 1 1 calc R . . C89 C 0.5080(7) -0.3691(12) -0.0488(4) 0.145(10) Uani 1 1 d G . . H89 H 0.5114 -0.3855 -0.0683 0.174 Uiso 1 1 calc R . . C90 C 0.5031(8) -0.4069(6) -0.0236(7) 0.202(19) Uani 1 1 d G . . H90 H 0.5033 -0.4486 -0.0262 0.243 Uiso 1 1 calc R . . C91 C 0.4980(7) -0.3825(11) 0.0056(5) 0.158(13) Uani 1 1 d G . . H91 H 0.4948 -0.4078 0.0225 0.189 Uiso 1 1 calc R . . C92 C 0.4977(7) -0.3202(12) 0.0095(4) 0.145(10) Uani 1 1 d G . . H92 H 0.4943 -0.3039 0.0290 0.174 Uiso 1 1 calc R . . C93 C 0.4176(9) -0.1588(9) 0.0507(4) 0.073(6) Uani 1 1 d U . . H93A H 0.4252 -0.2014 0.0543 0.088 Uiso 1 1 calc R . . H93B H 0.3975 -0.1544 0.0311 0.088 Uiso 1 1 calc R . . C94 C 0.3217(8) -0.1392(8) 0.0732(4) 0.047(3) Uani 1 1 d . . . C95 C 0.2860(6) -0.1142(5) 0.0954(2) 0.062(5) Uani 1 1 d G . . C96 C 0.2237(6) -0.1153(5) 0.0916(2) 0.062(4) Uani 1 1 d G . . H96 H 0.2069 -0.1357 0.0751 0.074 Uiso 1 1 calc R . . C97 C 0.1866(4) -0.0860(5) 0.1125(3) 0.051(5) Uani 1 1 d G . . H97 H 0.1449 -0.0867 0.1099 0.061 Uiso 1 1 calc R . . C98 C 0.2117(6) -0.0555(5) 0.1372(2) 0.062(5) Uani 1 1 d G . . H98 H 0.1869 -0.0359 0.1511 0.075 Uiso 1 1 calc R . . C99 C 0.2740(6) -0.0544(5) 0.1410(2) 0.065(6) Uani 1 1 d G . . H99 H 0.2908 -0.0340 0.1575 0.078 Uiso 1 1 calc R . . C100 C 0.3111(4) -0.0837(6) 0.1201(3) 0.062(4) Uani 1 1 d G . . H100 H 0.3528 -0.0829 0.1227 0.074 Uiso 1 1 calc R . . N1 N 0.2368(6) 0.1742(6) 0.1386(3) 0.048(3) Uani 1 1 d DU . . N2 N 0.2464(7) 0.1369(7) 0.0865(3) 0.044(4) Uani 1 1 d DU . . N3 N 0.3568(6) 0.1164(6) 0.1188(3) 0.037(3) Uani 1 1 d U . . N4 N 0.6283(6) -0.2557(6) 0.2048(3) 0.039(3) Uani 1 1 d DU . . N5 N 0.6619(7) -0.2689(7) 0.1439(3) 0.062(4) Uani 1 1 d DU . . N6 N 0.6098(8) -0.1470(7) 0.1663(3) 0.057(4) Uani 1 1 d U . . O1 O 0.3562(6) 0.0172(6) 0.2122(2) 0.054(3) Uani 1 1 d . . . O2 O 0.4180(6) 0.1696(6) 0.2305(2) 0.054(3) Uani 1 1 d . . . O3 O 0.3283(7) 0.2243(6) 0.2393(4) 0.112(7) Uani 1 1 d . . . O4 O 0.4102(6) 0.1117(5) 0.2883(2) 0.060(4) Uani 1 1 d . . . O5 O 0.4819(5) 0.0585(5) 0.3114(2) 0.048(3) Uani 1 1 d . . . O6 O 0.3213(6) 0.0258(5) 0.2741(2) 0.059(4) Uani 1 1 d U . . O7 O 0.3441(5) 0.0080(5) 0.3236(3) 0.057(4) Uani 1 1 d U . . O8 O 0.3661(6) -0.1121(6) 0.2125(3) 0.060(4) Uani 1 1 d . . . O9 O 0.3354(6) -0.1925(6) 0.2398(2) 0.069(4) Uani 1 1 d . . . O10 O 0.5154(5) -0.1499(6) 0.0746(3) 0.056(3) Uani 1 1 d U . . O11 O 0.6590(6) -0.0886(5) 0.0506(3) 0.044(3) Uani 1 1 d U . . O12 O 0.7164(5) -0.1674(6) 0.0628(2) 0.053(3) Uani 1 1 d . . . O13 O 0.6080(5) -0.1199(5) -0.0062(2) 0.050(3) Uani 1 1 d U . . O14 O 0.5631(5) -0.0399(5) -0.0300(2) 0.045(3) Uani 1 1 d . . . O15 O 0.5160(5) -0.1965(6) 0.0144(2) 0.053(3) Uani 1 1 d U . . O16 O 0.5065(6) -0.1841(8) -0.0354(3) 0.093(6) Uani 1 1 d . . . O17 O 0.3820(5) -0.1344(5) 0.0744(3) 0.053(3) Uani 1 1 d U . . O18 O 0.3013(6) -0.1684(5) 0.0488(2) 0.053(4) Uani 1 1 d . . . S1 S 0.4222(2) 0.0275(2) 0.14325(10) 0.0515(13) Uani 1 1 d U . . S2 S 0.3451(2) 0.1166(2) 0.17797(10) 0.0541(15) Uani 1 1 d U . . S3 S 0.5200(3) -0.0857(2) 0.14179(11) 0.0630(16) Uani 1 1 d . . . S4 S 0.6137(2) -0.1593(2) 0.10707(11) 0.0582(15) Uani 1 1 d U . . Pt1 Pt 0.30620(4) 0.19674(4) 0.107923(19) 0.04463(18) Uani 1 1 d U . . Pt2 Pt 0.68851(4) -0.20183(4) 0.176786(15) 0.0554(3) Uani 1 1 d U . . B1 B 0.5044(14) -0.1338(11) 0.2715(6) 0.062(3) Uani 1 1 d . . . F1 F 0.4791(5) -0.1643(6) 0.2457(3) 0.098(4) Uani 1 1 d . . . F2 F 0.5532(7) -0.1034(7) 0.2581(3) 0.140(7) Uani 1 1 d . . . F3 F 0.5206(5) -0.1695(5) 0.29099(19) 0.062(3) Uani 1 1 d . . . F4 F 0.4701(7) -0.0972(6) 0.2810(2) 0.126(6) Uani 1 1 d . . . B2 B 0.4894(7) -0.4797(6) 0.1292(4) 0.062(3) Uani 0.592(19) 1 d PDU A 1 F5 F 0.4904(9) -0.4551(10) 0.1554(4) 0.112(7) Uani 0.592(19) 1 d PDU A 1 F6 F 0.5376(9) -0.5094(11) 0.1251(5) 0.141(10) Uani 0.592(19) 1 d PDU A 1 F7 F 0.4445(10) -0.5150(9) 0.1274(5) 0.119(9) Uani 0.592(19) 1 d PDU A 1 F8 F 0.4852(11) -0.4390(9) 0.1089(5) 0.152(10) Uani 0.592(19) 1 d PDU A 1 B2' B 0.4825(9) -0.4783(10) 0.1123(5) 0.081(7) Uani 0.408(19) 1 d PDU A 2 F5' F 0.4767(13) -0.4448(12) 0.1357(7) 0.112(7) Uani 0.408(19) 1 d PDU A 2 F6' F 0.5311(12) -0.5083(16) 0.1143(9) 0.135(12) Uani 0.408(19) 1 d PDU A 2 F7' F 0.4381(13) -0.5141(12) 0.1106(7) 0.081(7) Uani 0.408(19) 1 d PDU A 2 F8' F 0.4843(16) -0.4456(15) 0.0885(7) 0.165(13) Uani 0.408(19) 1 d PDU A 2 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 C1 0.079(14) 0.080(15) 0.021(9) 0.013(10) -0.012(10) 0.012(11) C2 0.100(16) 0.037(11) 0.023(11) 0.002(8) -0.016(9) 0.001(10) C3 0.065(14) 0.045(13) 0.019(10) 0.003(9) -0.017(9) 0.009(9) C4 0.051(12) 0.049(12) 0.056(8) 0.009(8) 0.007(8) -0.014(8) C5 0.069(13) 0.070(13) 0.037(9) 0.002(8) 0.004(8) 0.000(9) C6 0.055(13) 0.060(12) 0.081(10) -0.001(9) -0.007(10) -0.011(9) C7 0.060(13) 0.058(12) 0.042(8) 0.024(8) 0.004(8) -0.016(7) C8 0.025(9) 0.056(10) 0.051(8) 0.008(7) -0.002(7) 0.002(6) C9 0.079(11) 0.024(8) 0.036(8) 0.018(6) 0.014(8) 0.010(7) C10 0.095(13) 0.044(11) 0.069(11) 0.033(8) 0.016(9) 0.007(9) C11 0.123(16) 0.046(13) 0.080(12) 0.031(9) 0.063(12) -0.010(10) C12 0.079(15) 0.103(16) 0.093(13) -0.015(11) 0.038(10) 0.001(11) C13 0.068(11) 0.075(13) 0.051(9) -0.004(9) 0.002(7) -0.007(10) C14 0.090(14) 0.068(12) 0.023(8) 0.019(8) 0.027(9) 0.024(10) C15 0.072(12) 0.046(10) 0.032(8) -0.020(8) 0.000(9) -0.003(8) C16 0.038(10) 0.033(9) 0.028(6) -0.004(7) 0.005(7) -0.008(6) C17 0.031(11) 0.077(15) 0.040(9) 0.006(10) -0.002(9) -0.001(10) C18 0.083(18) 0.066(17) 0.038(12) -0.032(12) -0.007(12) -0.001(13) C19 0.044(11) 0.033(11) 0.011(8) -0.005(8) -0.001(8) 0.013(8) C20 0.065(11) 0.053(12) 0.015(10) 0.018(9) 0.013(8) 0.006(10) C21 0.030(10) 0.030(12) 0.022(11) 0.010(8) 0.006(8) 0.013(8) C22 0.101(13) 0.031(8) 0.009(7) 0.001(6) -0.005(7) 0.004(8) C23 0.028(8) 0.071(10) 0.040(8) -0.005(7) 0.003(6) 0.007(7) C24 0.081(17) 0.076(19) 0.098(18) -0.013(15) -0.032(14) 0.031(15) C25 0.13(2) 0.017(12) 0.20(3) 0.040(15) -0.10(2) -0.001(14) C26 0.023(12) 0.047(15) 0.17(2) 0.013(14) -0.005(14) 0.014(10) C27 0.11(2) 0.069(18) 0.30(4) 0.11(2) 0.06(2) 0.007(18) C28 0.067(17) 0.14(2) 0.063(15) 0.012(14) 0.012(12) 0.001(15) C29 0.101(13) 0.031(8) 0.009(7) 0.001(6) -0.005(7) 0.004(8) C30 0.028(8) 0.071(10) 0.040(8) -0.005(7) 0.003(6) 0.007(7) C31 0.082(12) 0.128(15) 0.076(11) -0.027(11) -0.010(9) -0.052(11) C32 0.21(3) 0.062(14) 0.065(14) -0.032(13) 0.034(17) 0.069(16) C33 0.101(6) 0.031(6) 0.009(6) 0.0012(5) -0.0055(5) 0.0035(2) C34 0.081(15) 0.073(15) 0.071(15) -0.005(13) -0.011(13) 0.006(11) C35 0.082(12) 0.128(15) 0.076(11) -0.027(11) -0.010(9) -0.052(11) C36 0.072(7) 0.057(8) 0.030(6) -0.019(6) 0.012(5) 0.000(7) C37 0.064(8) 0.070(13) 0.033(9) -0.024(8) 0.003(7) -0.005(9) C38 0.079(11) 0.057(11) 0.046(9) -0.010(8) 0.025(8) 0.019(9) C39 0.078(12) 0.098(16) 0.060(13) 0.009(12) 0.030(11) 0.017(12) C40 0.054(15) 0.13(2) 0.12(2) 0.016(18) -0.020(15) 0.008(15) C41 0.072(7) 0.057(8) 0.030(6) -0.019(6) 0.012(5) 0.000(7) C42 0.071(10) 0.064(13) 0.059(10) -0.011(9) 0.015(8) -0.008(10) C43 0.035(12) 0.088(16) 0.023(10) -0.006(10) -0.003(9) -0.011(11) C44 0.035(11) 0.071(16) 0.026(11) -0.023(10) -0.023(9) -0.003(10) C45 0.043(11) 0.038(12) 0.027(10) 0.009(9) -0.016(8) -0.033(8) C46 0.077(17) 0.064(17) 0.066(14) -0.034(12) -0.032(13) -0.010(12) C47 0.083(17) 0.074(18) 0.074(15) 0.026(17) -0.015(14) -0.009(14) C48 0.070(15) 0.081(18) 0.061(15) -0.018(13) -0.004(12) 0.041(12) C49 0.056(13) 0.12(2) 0.056(15) 0.013(15) 0.016(12) 0.007(12) C50 0.045(12) 0.081(16) 0.057(12) -0.021(12) 0.020(10) 0.008(11) C51 0.19(3) 0.12(2) 0.033(11) 0.036(13) 0.055(14) 0.110(18) C52 0.084(17) 0.033(11) 0.082(14) -0.009(10) -0.005(12) -0.030(11) C53 0.055(13) 0.081(15) 0.042(12) -0.001(11) 0.009(10) -0.016(10) C54 0.063(12) 0.078(12) 0.010(6) 0.021(7) -0.001(7) 0.011(8) C55 0.049(8) 0.052(8) 0.044(6) 0.011(5) -0.017(5) 0.013(5) C65 0.095(10) 0.054(9) 0.021(6) 0.010(6) 0.019(7) -0.001(7) C56 0.118(15) 0.033(11) 0.054(9) 0.000(9) -0.005(9) -0.004(9) C57 0.060(13) 0.071(13) 0.065(10) -0.007(10) -0.012(9) -0.015(8) C58 0.049(8) 0.052(8) 0.044(6) 0.011(5) -0.017(5) 0.013(5) C59 0.057(10) 0.052(10) 0.045(7) -0.021(8) -0.007(7) 0.030(7) C60 0.102(15) 0.041(12) 0.065(11) -0.011(9) -0.024(12) 0.023(9) C61 0.077(17) 0.088(17) 0.070(16) -0.043(15) -0.036(15) 0.019(13) C62 0.12(2) 0.14(2) 0.020(10) -0.003(10) -0.008(11) 0.006(17) C63 0.096(16) 0.160(19) 0.019(8) -0.001(10) -0.020(9) -0.017(14) C64 0.063(15) 0.042(13) 0.085(16) 0.002(12) 0.013(12) 0.037(11) C66 0.061(12) 0.049(12) 0.041(8) 0.003(9) 0.014(9) -0.001(9) C67 0.056(10) 0.044(12) 0.050(9) 0.025(10) 0.005(9) 0.024(8) C68 0.028(8) 0.070(12) 0.033(8) 0.027(9) 0.013(7) 0.020(7) C69 0.054(7) 0.055(7) 0.038(6) 0.010(6) -0.003(5) 0.022(6) C70 0.069(8) 0.056(9) 0.032(8) 0.000(9) -0.003(7) 0.008(9) C71 0.071(10) 0.093(14) 0.011(8) -0.008(9) 0.004(6) -0.014(10) C72 0.048(8) 0.054(9) 0.040(8) -0.009(7) 0.000(7) 0.004(7) C73 0.066(15) 0.111(17) 0.061(15) -0.018(11) 0.007(12) 0.029(13) C74 0.039(14) 0.18(2) 0.084(16) -0.032(16) 0.022(14) -0.047(17) C75 0.088(18) 0.15(2) 0.11(2) -0.010(14) -0.022(15) 0.041(17) C76 0.122(17) 0.16(2) 0.090(17) -0.005(14) -0.011(13) -0.008(16) C77 0.134(19) 0.175(19) 0.074(14) 0.043(14) -0.010(14) -0.023(15) C78 0.118(16) 0.13(2) 0.094(16) 0.010(13) -0.018(14) 0.011(14) C79 0.082(12) 0.077(12) 0.026(7) 0.007(7) 0.010(8) -0.012(9) C80 0.051(11) 0.057(12) 0.040(8) -0.009(8) -0.029(8) 0.010(9) C81 0.054(7) 0.055(7) 0.038(6) 0.010(6) -0.003(5) 0.022(6) C82 0.094(16) 0.047(12) 0.081(12) -0.029(9) 0.046(12) -0.022(9) C83 0.087(14) 0.088(14) 0.068(11) -0.047(10) 0.050(12) -0.017(9) C84 0.075(14) 0.138(16) 0.051(9) -0.014(12) 0.016(10) -0.005(10) C85 0.043(11) 0.096(14) 0.040(9) -0.001(9) -0.013(8) 0.026(9) C86 0.082(12) 0.077(12) 0.026(7) 0.007(7) 0.010(8) -0.012(9) C87 0.089(16) 0.16(2) 0.092(16) -0.093(19) 0.054(14) -0.103(18) C88 0.075(19) 0.18(3) 0.15(3) -0.09(3) -0.027(18) 0.02(2) C89 0.072(15) 0.20(3) 0.16(2) -0.08(2) 0.042(14) -0.017(16) C90 0.057(19) 0.37(5) 0.18(3) -0.19(3) 0.04(2) -0.09(3) C91 0.08(2) 0.13(3) 0.26(4) -0.02(3) 0.02(3) 0.02(2) C92 0.072(15) 0.20(3) 0.16(2) -0.08(2) 0.042(14) -0.017(16) C93 0.075(10) 0.095(15) 0.051(12) -0.042(11) 0.009(7) -0.028(10) C94 0.048(8) 0.054(9) 0.040(8) -0.009(7) 0.000(7) 0.004(7) C95 0.077(12) 0.062(10) 0.048(10) -0.011(7) 0.034(8) 0.006(8) C96 0.052(10) 0.070(10) 0.063(10) -0.017(8) -0.008(8) -0.021(8) C97 0.029(11) 0.052(12) 0.071(13) 0.003(11) 0.012(11) -0.001(9) C98 0.077(12) 0.062(10) 0.048(10) -0.011(7) 0.034(8) 0.006(8) C99 0.075(16) 0.075(15) 0.045(13) -0.010(12) -0.002(13) 0.016(11) C100 0.052(10) 0.070(10) 0.063(10) -0.017(8) -0.008(8) -0.021(8) N1 0.038(8) 0.060(10) 0.044(7) -0.001(7) 0.005(6) 0.023(6) N2 0.045(10) 0.038(10) 0.050(7) 0.006(7) 0.012(7) -0.009(6) N3 0.037(8) 0.056(8) 0.017(6) -0.010(5) -0.007(6) -0.016(6) N4 0.036(8) 0.057(9) 0.025(6) -0.001(6) -0.010(6) 0.012(6) N5 0.040(9) 0.115(12) 0.033(7) -0.019(8) -0.011(7) 0.015(7) N6 0.095(10) 0.054(9) 0.021(6) 0.010(6) 0.019(7) -0.001(7) O1 0.074(7) 0.075(7) 0.014(5) -0.008(5) -0.013(5) -0.006(6) O2 0.074(7) 0.075(7) 0.014(5) -0.008(5) -0.013(5) -0.006(6) O3 0.097(14) 0.065(11) 0.174(15) -0.029(10) 0.065(12) 0.034(9) O4 0.103(11) 0.045(8) 0.031(7) -0.004(6) 0.033(7) 0.035(7) O5 0.045(8) 0.049(8) 0.049(8) 0.003(6) 0.022(6) 0.007(6) O6 0.073(9) 0.074(9) 0.030(5) 0.002(6) 0.011(6) -0.007(7) O7 0.069(8) 0.069(9) 0.034(6) -0.020(7) -0.006(6) 0.000(7) O8 0.087(11) 0.047(9) 0.046(8) -0.015(8) -0.010(8) -0.006(7) O9 0.078(10) 0.081(11) 0.047(7) 0.019(8) 0.022(7) -0.018(9) O10 0.050(7) 0.078(9) 0.038(6) 0.010(7) 0.021(6) 0.013(6) O11 0.046(7) 0.033(8) 0.053(8) -0.005(6) 0.000(6) 0.016(5) O12 0.031(8) 0.069(10) 0.058(7) -0.005(7) 0.008(6) 0.012(6) O13 0.059(8) 0.068(9) 0.023(5) -0.012(6) -0.008(5) 0.039(6) O14 0.062(9) 0.047(9) 0.027(6) -0.002(6) 0.014(6) 0.025(6) O15 0.098(9) 0.048(6) 0.013(6) -0.003(6) -0.001(6) 0.028(7) O16 0.075(11) 0.168(18) 0.034(8) -0.016(10) -0.003(8) -0.031(12) O17 0.054(8) 0.058(9) 0.049(7) -0.013(7) -0.003(7) -0.002(6) O18 0.070(9) 0.049(8) 0.040(6) 0.018(6) 0.010(7) 0.008(7) S1 0.065(3) 0.057(3) 0.032(3) 0.000(3) 0.005(3) 0.010(2) S2 0.070(4) 0.064(4) 0.029(3) 0.002(2) -0.002(3) 0.016(3) S3 0.083(4) 0.066(4) 0.039(3) 0.006(3) 0.011(3) 0.024(3) S4 0.069(3) 0.085(4) 0.020(2) -0.003(3) -0.002(3) 0.024(3) Pt1 0.0508(6) 0.0474(6) 0.0357(3) -0.0026(5) -0.0017(5) 0.0026(4) Pt2 0.0647(6) 0.0674(7) 0.0341(4) 0.0021(4) -0.0036(4) 0.0023(6) B1 0.083(7) 0.077(7) 0.026(5) -0.022(5) -0.034(5) 0.025(5) F1 0.060(8) 0.135(12) 0.098(9) -0.015(8) 0.006(7) -0.002(8) F2 0.177(15) 0.180(16) 0.063(9) -0.043(9) 0.050(9) -0.151(13) F3 0.083(7) 0.077(7) 0.026(5) -0.022(5) -0.034(5) 0.025(5) F4 0.214(16) 0.123(12) 0.041(7) 0.010(7) 0.045(9) 0.105(11) B2 0.083(7) 0.077(7) 0.026(5) -0.022(5) -0.034(5) 0.025(5) F5 0.081(13) 0.184(15) 0.071(11) -0.080(12) 0.010(12) -0.043(10) F6 0.107(12) 0.140(18) 0.18(2) -0.135(14) -0.107(13) 0.079(12) F7 0.127(14) 0.117(16) 0.11(2) -0.066(14) 0.021(16) -0.039(12) F8 0.20(2) 0.122(16) 0.137(18) 0.042(14) -0.11(2) -0.030(13) B2' 0.072(13) 0.107(15) 0.063(13) -0.038(11) -0.030(13) 0.001(10) F5' 0.081(13) 0.184(15) 0.071(11) -0.080(12) 0.010(12) -0.043(10) F6' 0.074(14) 0.20(3) 0.13(3) -0.09(2) -0.04(2) 0.028(15) F7' 0.072(13) 0.107(15) 0.063(13) -0.038(11) -0.030(13) 0.001(10) F8' 0.09(2) 0.33(3) 0.066(14) 0.06(2) -0.01(2) -0.05(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 Pt1 2.139(16) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 Pt1 1.979(14) . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C3 Pt1 2.022(15) . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 C5 1.39(2) . ? C4 N2 1.398(19) . ? C4 H4 0.9300 . ? C5 C6 1.37(2) . ? C5 H5 0.9300 . ? C6 C7 1.56(2) . ? C6 H6 0.9300 . ? C7 C8 1.36(2) . ? C7 H7 0.9300 . ? C8 N2 1.246(18) . ? C8 C9 1.44(2) . ? C9 N1 1.29(2) . ? C9 C10 1.50(2) . ? C10 C11 1.37(2) . ? C10 H10 0.9300 . ? C11 C12 1.31(3) . ? C11 H11 0.9300 . ? C12 C13 1.40(2) . ? C12 H12 0.9300 . ? C13 N1 1.428(19) . ? C13 H13 0.9300 . ? C14 N3 1.503(18) . ? C14 C15 1.57(2) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 S1 1.788(16) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 N3 1.296(17) . ? C16 S2 1.727(15) . ? C16 S1 1.753(16) . ? C17 O1 1.421(19) . ? C17 C18 1.55(2) . ? C17 S2 1.851(16) . ? C17 H17 0.9800 . ? C18 C19 1.51(2) . ? C18 O2 1.51(2) . ? C18 H18 0.9800 . ? C19 C20 1.44(2) . ? C19 O4 1.470(16) . ? C19 H19 0.9800 . ? C20 C21 1.43(2) . ? C20 O6 1.434(19) . ? C20 H20 0.9800 . ? C21 O1 1.412(16) . ? C21 C43 1.53(2) . ? C21 H21 0.9800 . ? C22 O3 1.09(2) . ? C22 O2 1.49(2) . ? C22 C23 1.63(2) . ? C23 C24 1.3900 . ? C23 C28 1.3900 . ? C24 C25 1.3900 . ? C24 H24 0.9300 . ? C25 C26 1.3900 . ? C25 H25 0.9300 . ? C26 C27 1.3900 . ? C26 H26 0.9300 . ? C27 C28 1.3900 . ? C27 H27 0.9300 . ? C28 H28 0.9300 . ? C29 O5 1.154(19) . ? C29 O4 1.388(18) . ? C29 C30 1.489(17) . ? C30 C31 1.3900 . ? C30 C35 1.3900 . ? C31 C32 1.3900 . ? C31 H31 0.9300 . ? C32 C33 1.3900 . ? C32 H32 0.9300 . ? C33 C34 1.3900 . ? C33 H33 0.9300 . ? C34 C35 1.3900 . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C36 O7 1.18(2) . ? C36 O6 1.419(17) . ? C36 C37 1.44(2) . ? C37 C38 1.3900 . ? C37 C42 1.3900 . ? C38 C39 1.3900 . ? C38 H38 0.9300 . ? C39 C40 1.3900 . ? C39 H39 0.9300 . ? C40 C41 1.3900 . ? C40 H40 0.9300 . ? C41 C42 1.3900 . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 O8 1.450(18) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 O9 1.159(18) . ? C44 O8 1.41(2) . ? C44 C45 1.491(18) . ? C45 C46 1.3900 . ? C45 C50 1.3900 . ? C46 C47 1.3900 . ? C46 H46 0.9300 . ? C47 C48 1.3900 . ? C47 H47 0.9300 . ? C48 C49 1.3900 . ? C48 H48 0.9300 . ? C49 C50 1.3900 . ? C49 H49 0.9300 . ? C50 H50 0.9300 . ? C51 Pt2 2.071(17) . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 Pt2 2.029(14) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 Pt2 2.054(15) . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 N4 1.296(16) . ? C54 C55 1.30(2) . ? C54 H54 0.9300 . ? C55 C56 1.35(2) . ? C55 H55 0.9300 . ? C65 C64 1.53(2) . ? C65 S3 1.867(15) . ? C65 H66A 0.9700 . ? C65 H66B 0.9700 . ? C56 C57 1.35(2) . ? C56 H57 0.9300 . ? C57 C58 1.36(2) . ? C57 H58 0.9300 . ? C58 N4 1.37(2) . ? C58 C59 1.58(2) . ? C59 C60 1.27(2) . ? C59 N5 1.34(2) . ? C60 C61 1.41(3) . ? C60 H61 0.9300 . ? C61 C62 1.40(3) . ? C61 H62 0.9300 . ? C62 C63 1.38(3) . ? C62 H63 0.9300 . ? C63 N5 1.146(19) . ? C63 H64 0.9300 . ? C64 N6 1.458(19) . ? C64 H65A 0.9700 . ? C64 H65B 0.9700 . ? C66 N6 1.33(2) . ? C66 S4 1.670(17) . ? C66 S3 1.778(17) . ? C67 O10 1.42(2) . ? C67 C68 1.64(2) . ? C67 S4 1.823(16) . ? C67 H67 0.9800 . ? C68 O11 1.29(2) . ? C68 C69 1.56(2) . ? C68 H68 0.9800 . ? C69 O13 1.420(17) . ? C69 C70 1.54(2) . ? C69 H69 0.9800 . ? C70 O15 1.45(2) . ? C70 C71 1.70(2) . ? C70 H70 0.9800 . ? C71 C93 1.40(2) . ? C71 O10 1.507(19) . ? C71 H71 0.9800 . ? C72 O12 1.24(2) . ? C72 O11 1.31(2) . ? C72 C73 1.43(2) . ? C73 C74 1.3900 . ? C73 C78 1.3900 . ? C74 C75 1.3900 . ? C74 H74 0.9300 . ? C75 C76 1.3900 . ? C75 H75 0.9300 . ? C76 C77 1.3900 . ? C76 H76 0.9300 . ? C77 C78 1.3900 . ? C77 H77 0.9300 . ? C78 H78 0.9300 . ? C79 O14 1.22(2) . ? C79 O13 1.347(18) . ? C79 C80 1.481(18) . ? C80 C81 1.3900 . ? C80 C85 1.3900 . ? C81 C82 1.3900 . ? C81 H81 0.9300 . ? C82 C83 1.3900 . ? C82 H82 0.9300 . ? C83 C84 1.3900 . ? C83 H83 0.9300 . ? C84 C85 1.3900 . ? C84 H84 0.9300 . ? C85 H85 0.9300 . ? C86 O16 1.19(2) . ? C86 O15 1.285(18) . ? C86 C87 1.51(2) . ? C87 C88 1.3900 . ? C87 C92 1.3900 . ? C88 C89 1.3900 . ? C88 H88 0.9300 . ? C89 C90 1.3900 . ? C89 H89 0.9300 . ? C90 C91 1.3900 . ? C90 H90 0.9300 . ? C91 C92 1.3900 . ? C91 H91 0.9300 . ? C92 H92 0.9300 . ? C93 O17 1.414(19) . ? C93 H93A 0.9700 . ? C93 H93B 0.9700 . ? C94 O18 1.327(18) . ? C94 O17 1.340(19) . ? C94 C95 1.374(18) . ? C95 C96 1.3900 . ? C95 C100 1.3900 . ? C96 C97 1.3900 . ? C96 H96 0.9300 . ? C97 C98 1.3900 . ? C97 H97 0.9300 . ? C98 C99 1.3900 . ? C98 H98 0.9300 . ? C99 C100 1.3900 . ? C99 H99 0.9300 . ? C100 H100 0.9300 . ? N1 Pt1 2.102(13) . ? N2 Pt1 2.097(14) . ? N3 Pt1 2.157(14) . ? N4 Pt2 2.169(13) . ? N5 Pt2 2.151(15) . ? N6 Pt2 2.174(17) . ? B1 F4 1.19(3) . ? B1 F3 1.22(2) . ? B1 F2 1.40(3) . ? B1 F1 1.43(2) . ? B2 F7 1.268(2) . ? B2 F6 1.268(2) . ? B2 F8 1.269(2) . ? B2 F5 1.269(2) . ? B2' F6' 1.268(2) . ? B2' F5' 1.269(2) . ? B2' F8' 1.269(2) . ? B2' F7' 1.268(2) . ? 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 Pt1 C1 H1A 109.5 . . ? Pt1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Pt1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Pt1 C2 H2A 109.5 . . ? Pt1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Pt1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Pt1 C3 H3A 109.5 . . ? Pt1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Pt1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C5 C4 N2 127.7(17) . . ? C5 C4 H4 116.2 . . ? N2 C4 H4 116.2 . . ? C6 C5 C4 113.8(17) . . ? C6 C5 H5 123.1 . . ? C4 C5 H5 123.1 . . ? C5 C6 C7 119.0(17) . . ? C5 C6 H6 120.5 . . ? C7 C6 H6 120.5 . . ? C8 C7 C6 116.2(15) . . ? C8 C7 H7 121.9 . . ? C6 C7 H7 121.9 . . ? N2 C8 C7 125.5(16) . . ? N2 C8 C9 116.4(16) . . ? C7 C8 C9 118.0(15) . . ? N1 C9 C8 109.8(16) . . ? N1 C9 C10 126.8(16) . . ? C8 C9 C10 122.9(17) . . ? C11 C10 C9 112.1(18) . . ? C11 C10 H10 123.9 . . ? C9 C10 H10 123.9 . . ? C12 C11 C10 126(2) . . ? C12 C11 H11 117.2 . . ? C10 C11 H11 117.2 . . ? C11 C12 C13 118(2) . . ? C11 C12 H12 120.9 . . ? C13 C12 H12 120.9 . . ? C12 C13 N1 123.4(18) . . ? C12 C13 H13 118.3 . . ? N1 C13 H13 118.3 . . ? N3 C14 C15 111.1(13) . . ? N3 C14 H14A 109.4 . . ? C15 C14 H14A 109.4 . . ? N3 C14 H14B 109.4 . . ? C15 C14 H14B 109.4 . . ? H14A C14 H14B 108.0 . . ? C14 C15 S1 101.8(10) . . ? C14 C15 H15A 111.4 . . ? S1 C15 H15A 111.4 . . ? C14 C15 H15B 111.4 . . ? S1 C15 H15B 111.4 . . ? H15A C15 H15B 109.3 . . ? N3 C16 S2 118.0(12) . . ? N3 C16 S1 121.4(12) . . ? S2 C16 S1 120.5(10) . . ? O1 C17 C18 111.1(15) . . ? O1 C17 S2 108.9(12) . . ? C18 C17 S2 106.7(13) . . ? O1 C17 H17 110.0 . . ? C18 C17 H17 110.0 . . ? S2 C17 H17 110.0 . . ? C19 C18 O2 113.9(16) . . ? C19 C18 C17 104.1(14) . . ? O2 C18 C17 106.9(15) . . ? C19 C18 H18 110.6 . . ? O2 C18 H18 110.6 . . ? C17 C18 H18 110.6 . . ? C20 C19 O4 112.6(13) . . ? C20 C19 C18 113.0(15) . . ? O4 C19 C18 101.4(12) . . ? C20 C19 H19 109.9 . . ? O4 C19 H19 109.9 . . ? C18 C19 H19 109.9 . . ? C21 C20 O6 107.4(15) . . ? C21 C20 C19 107.7(13) . . ? O6 C20 C19 110.4(14) . . ? C21 C20 H20 110.4 . . ? O6 C20 H20 110.4 . . ? C19 C20 H20 110.4 . . ? O1 C21 C20 115.7(13) . . ? O1 C21 C43 103.9(13) . . ? C20 C21 C43 112.8(13) . . ? O1 C21 H21 108.0 . . ? C20 C21 H21 108.0 . . ? C43 C21 H21 108.0 . . ? O3 C22 O2 131.8(19) . . ? O3 C22 C23 133.9(19) . . ? O2 C22 C23 94.3(14) . . ? C24 C23 C28 120.0 . . ? C24 C23 C22 108.8(12) . . ? C28 C23 C22 130.7(12) . . ? C25 C24 C23 120.0 . . ? C25 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C26 C25 C24 120.0 . . ? C26 C25 H25 120.0 . . ? C24 C25 H25 120.0 . . ? C25 C26 C27 120.0 . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? C26 C27 C28 120.0 . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C27 C28 C23 120.0 . . ? C27 C28 H28 120.0 . . ? C23 C28 H28 120.0 . . ? O5 C29 O4 121.5(15) . . ? O5 C29 C30 127.7(16) . . ? O4 C29 C30 110.8(14) . . ? C31 C30 C35 120.0 . . ? C31 C30 C29 125.4(11) . . ? C35 C30 C29 114.6(11) . . ? C32 C31 C30 120.0 . . ? C32 C31 H31 120.0 . . ? C30 C31 H31 120.0 . . ? C31 C32 C33 120.0 . . ? C31 C32 H32 120.0 . . ? C33 C32 H32 120.0 . . ? C34 C33 C32 120.0 . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C35 C34 C33 120.0 . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C34 C35 C30 120.0 . . ? C34 C35 H35 120.0 . . ? C30 C35 H35 120.0 . . ? O7 C36 O6 120.0(19) . . ? O7 C36 C37 128.0(16) . . ? O6 C36 C37 111.2(16) . . ? C38 C37 C42 120.0 . . ? C38 C37 C36 121.9(11) . . ? C42 C37 C36 117.8(11) . . ? C39 C38 C37 120.0 . . ? C39 C38 H38 120.0 . . ? C37 C38 H38 120.0 . . ? C40 C39 C38 120.0 . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C39 C40 C41 120.0 . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? C40 C41 C42 120.0 . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C41 C42 C37 120.0 . . ? C41 C42 H42 120.0 . . ? C37 C42 H42 120.0 . . ? O8 C43 C21 109.1(13) . . ? O8 C43 H43A 109.9 . . ? C21 C43 H43A 109.9 . . ? O8 C43 H43B 109.9 . . ? C21 C43 H43B 109.9 . . ? H43A C43 H43B 108.3 . . ? O9 C44 O8 122.4(17) . . ? O9 C44 C45 126.7(19) . . ? O8 C44 C45 110.8(15) . . ? C46 C45 C50 120.0 . . ? C46 C45 C44 117.4(12) . . ? C50 C45 C44 122.6(12) . . ? C45 C46 C47 120.0 . . ? C45 C46 H46 120.0 . . ? C47 C46 H46 120.0 . . ? C48 C47 C46 120.0 . . ? C48 C47 H47 120.0 . . ? C46 C47 H47 120.0 . . ? C47 C48 C49 120.0 . . ? C47 C48 H48 120.0 . . ? C49 C48 H48 120.0 . . ? C50 C49 C48 120.0 . . ? C50 C49 H49 120.0 . . ? C48 C49 H49 120.0 . . ? C49 C50 C45 120.0 . . ? C49 C50 H50 120.0 . . ? C45 C50 H50 120.0 . . ? Pt2 C51 H51A 109.5 . . ? Pt2 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? Pt2 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? Pt2 C52 H52A 109.5 . . ? Pt2 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? Pt2 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? Pt2 C53 H53A 109.5 . . ? Pt2 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? Pt2 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? N4 C54 C55 121.0(19) . . ? N4 C54 H54 119.5 . . ? C55 C54 H54 119.5 . . ? C54 C55 C56 127.8(19) . . ? C54 C55 H55 116.1 . . ? C56 C55 H55 116.1 . . ? C64 C65 S3 104.3(12) . . ? C64 C65 H66A 110.9 . . ? S3 C65 H66A 110.9 . . ? C64 C65 H66B 110.9 . . ? S3 C65 H66B 110.9 . . ? H66A C65 H66B 108.9 . . ? C55 C56 C57 108.9(19) . . ? C55 C56 H57 125.5 . . ? C57 C56 H57 125.5 . . ? C56 C57 C58 126.1(18) . . ? C56 C57 H58 117.0 . . ? C58 C57 H58 117.0 . . ? C57 C58 N4 117.8(15) . . ? C57 C58 C59 129.1(18) . . ? N4 C58 C59 113.1(16) . . ? C60 C59 N5 119.0(19) . . ? C60 C59 C58 121(2) . . ? N5 C59 C58 119.8(17) . . ? C59 C60 C61 127(2) . . ? C59 C60 H61 116.4 . . ? C61 C60 H61 116.4 . . ? C62 C61 C60 107.9(19) . . ? C62 C61 H62 126.0 . . ? C60 C61 H62 126.0 . . ? C63 C62 C61 119.1(19) . . ? C63 C62 H63 120.5 . . ? C61 C62 H63 120.5 . . ? N5 C63 C62 127(2) . . ? N5 C63 H64 116.7 . . ? C62 C63 H64 116.7 . . ? N6 C64 C65 112.4(15) . . ? N6 C64 H65A 109.1 . . ? C65 C64 H65A 109.1 . . ? N6 C64 H65B 109.1 . . ? C65 C64 H65B 109.1 . . ? H65A C64 H65B 107.9 . . ? N6 C66 S4 120.5(14) . . ? N6 C66 S3 115.5(13) . . ? S4 C66 S3 124.0(11) . . ? O10 C67 C68 110.9(15) . . ? O10 C67 S4 106.6(12) . . ? C68 C67 S4 101.5(10) . . ? O10 C67 H67 112.4 . . ? C68 C67 H67 112.4 . . ? S4 C67 H67 112.4 . . ? O11 C68 C69 108.3(15) . . ? O11 C68 C67 109.9(16) . . ? C69 C68 C67 106.6(13) . . ? O11 C68 H68 110.6 . . ? C69 C68 H68 110.6 . . ? C67 C68 H68 110.6 . . ? O13 C69 C70 108.1(14) . . ? O13 C69 C68 106.3(13) . . ? C70 C69 C68 116.5(15) . . ? O13 C69 H69 108.6 . . ? C70 C69 H69 108.6 . . ? C68 C69 H69 108.6 . . ? O15 C70 C69 109.7(15) . . ? O15 C70 C71 101.0(14) . . ? C69 C70 C71 111.8(14) . . ? O15 C70 H70 111.3 . . ? C69 C70 H70 111.3 . . ? C71 C70 H70 111.3 . . ? C93 C71 O10 112.2(17) . . ? C93 C71 C70 113.2(15) . . ? O10 C71 C70 103.6(14) . . ? C93 C71 H71 109.2 . . ? O10 C71 H71 109.2 . . ? C70 C71 H71 109.2 . . ? O12 C72 O11 121.3(18) . . ? O12 C72 C73 125.0(18) . . ? O11 C72 C73 113.6(17) . . ? C74 C73 C78 120.0 . . ? C74 C73 C72 116.7(15) . . ? C78 C73 C72 123.3(15) . . ? C73 C74 C75 120.0 . . ? C73 C74 H74 120.0 . . ? C75 C74 H74 120.0 . . ? C76 C75 C74 120.0 . . ? C76 C75 H75 120.0 . . ? C74 C75 H75 120.0 . . ? C77 C76 C75 120.0 . . ? C77 C76 H76 120.0 . . ? C75 C76 H76 120.0 . . ? C76 C77 C78 120.0 . . ? C76 C77 H77 120.0 . . ? C78 C77 H77 120.0 . . ? C77 C78 C73 120.0 . . ? C77 C78 H78 120.0 . . ? C73 C78 H78 120.0 . . ? O14 C79 O13 125.5(16) . . ? O14 C79 C80 123.9(16) . . ? O13 C79 C80 110.1(15) . . ? C81 C80 C85 120.0 . . ? C81 C80 C79 119.8(10) . . ? C85 C80 C79 120.1(10) . . ? C82 C81 C80 120.0 . . ? C82 C81 H81 120.0 . . ? C80 C81 H81 120.0 . . ? C81 C82 C83 120.0 . . ? C81 C82 H82 120.0 . . ? C83 C82 H82 120.0 . . ? C84 C83 C82 120.0 . . ? C84 C83 H83 120.0 . . ? C82 C83 H83 120.0 . . ? C83 C84 C85 120.0 . . ? C83 C84 H84 120.0 . . ? C85 C84 H84 120.0 . . ? C84 C85 C80 120.0 . . ? C84 C85 H85 120.0 . . ? C80 C85 H85 120.0 . . ? O16 C86 O15 126(2) . . ? O16 C86 C87 120(2) . . ? O15 C86 C87 113.2(18) . . ? C88 C87 C92 120.0 . . ? C88 C87 C86 116(2) . . ? C92 C87 C86 123(2) . . ? C89 C88 C87 120.0 . . ? C89 C88 H88 120.0 . . ? C87 C88 H88 120.0 . . ? C88 C89 C90 120.0 . . ? C88 C89 H89 120.0 . . ? C90 C89 H89 120.0 . . ? C91 C90 C89 120.0 . . ? C91 C90 H90 120.0 . . ? C89 C90 H90 120.0 . . ? C90 C91 C92 120.0 . . ? C90 C91 H91 120.0 . . ? C92 C91 H91 120.0 . . ? C91 C92 C87 120.0 . . ? C91 C92 H92 120.0 . . ? C87 C92 H92 120.0 . . ? C71 C93 O17 105.9(15) . . ? C71 C93 H93A 110.5 . . ? O17 C93 H93A 110.5 . . ? C71 C93 H93B 110.5 . . ? O17 C93 H93B 110.5 . . ? H93A C93 H93B 108.7 . . ? O18 C94 O17 114.4(15) . . ? O18 C94 C95 124.8(16) . . ? O17 C94 C95 120.8(16) . . ? C94 C95 C96 118.7(12) . . ? C94 C95 C100 121.1(12) . . ? C96 C95 C100 120.0 . . ? C97 C96 C95 120.0 . . ? C97 C96 H96 120.0 . . ? C95 C96 H96 120.0 . . ? C98 C97 C96 120.0 . . ? C98 C97 H97 120.0 . . ? C96 C97 H97 120.0 . . ? C97 C98 C99 120.0 . . ? C97 C98 H98 120.0 . . ? C99 C98 H98 120.0 . . ? C100 C99 C98 120.0 . . ? C100 C99 H99 120.0 . . ? C98 C99 H99 120.0 . . ? C99 C100 C95 120.0 . . ? C99 C100 H100 120.0 . . ? C95 C100 H100 120.0 . . ? C9 N1 C13 113.8(15) . . ? C9 N1 Pt1 121.3(12) . . ? C13 N1 Pt1 124.5(12) . . ? C8 N2 C4 117.8(15) . . ? C8 N2 Pt1 119.5(12) . . ? C4 N2 Pt1 122.0(11) . . ? C16 N3 C14 105.2(13) . . ? C16 N3 Pt1 135.1(11) . . ? C14 N3 Pt1 119.7(9) . . ? C54 N4 C58 117.7(15) . . ? C54 N4 Pt2 128.2(13) . . ? C58 N4 Pt2 114.1(10) . . ? C63 N5 C59 119.0(19) . . ? C63 N5 Pt2 128.5(18) . . ? C59 N5 Pt2 111.8(13) . . ? C66 N6 C64 113.3(17) . . ? C66 N6 Pt2 130.6(12) . . ? C64 N6 Pt2 115.8(11) . . ? C21 O1 C17 110.7(12) . . ? C22 O2 C18 108.7(14) . . ? C29 O4 C19 117.5(12) . . ? C36 O6 C20 117.4(14) . . ? C44 O8 C43 113.9(13) . . ? C67 O10 C71 117.4(13) . . ? C68 O11 C72 117.5(15) . . ? C79 O13 C69 113.1(13) . . ? C86 O15 C70 113.7(14) . . ? C94 O17 C93 119.7(14) . . ? C16 S1 C15 90.1(7) . . ? C16 S2 C17 104.6(8) . . ? C66 S3 C65 91.1(8) . . ? C66 S4 C67 101.8(9) . . ? C2 Pt1 C3 87.4(7) . . ? C2 Pt1 N2 95.4(6) . . ? C3 Pt1 N2 175.3(6) . . ? C2 Pt1 N1 87.1(6) . . ? C3 Pt1 N1 105.5(6) . . ? N2 Pt1 N1 70.9(6) . . ? C2 Pt1 C1 88.8(6) . . ? C3 Pt1 C1 78.3(6) . . ? N2 Pt1 C1 105.6(6) . . ? N1 Pt1 C1 174.3(6) . . ? C2 Pt1 N3 179.5(6) . . ? C3 Pt1 N3 92.6(6) . . ? N2 Pt1 N3 84.6(5) . . ? N1 Pt1 N3 92.5(5) . . ? C1 Pt1 N3 91.6(6) . . ? C52 Pt2 C53 84.1(7) . . ? C52 Pt2 C51 84.5(8) . . ? C53 Pt2 C51 85.7(8) . . ? C52 Pt2 N5 177.5(6) . . ? C53 Pt2 N5 97.9(6) . . ? C51 Pt2 N5 94.2(7) . . ? C52 Pt2 N4 97.9(6) . . ? C53 Pt2 N4 177.2(6) . . ? C51 Pt2 N4 96.4(7) . . ? N5 Pt2 N4 80.1(6) . . ? C52 Pt2 N6 89.9(7) . . ? C53 Pt2 N6 91.9(7) . . ? C51 Pt2 N6 174.0(8) . . ? N5 Pt2 N6 91.5(5) . . ? N4 Pt2 N6 86.2(5) . . ? F4 B1 F3 113(2) . . ? F4 B1 F2 108(2) . . ? F3 B1 F2 112(2) . . ? F4 B1 F1 110(2) . . ? F3 B1 F1 111(2) . . ? F2 B1 F1 101.5(19) . . ? F7 B2 F6 109.4(3) . . ? F7 B2 F8 109.7(3) . . ? F6 B2 F8 109.5(3) . . ? F7 B2 F5 109.4(3) . . ? F6 B2 F5 109.7(3) . . ? F8 B2 F5 109.1(3) . . ? F6' B2' F5' 109.7(3) . . ? F6' B2' F8' 109.4(3) . . ? F5' B2' F8' 109.3(3) . . ? F6' B2' F7' 109.4(3) . . ? F5' B2' F7' 109.5(3) . . ? F8' B2' F7' 109.5(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 C4 C5 C6 0.4(16) . . . . ? C4 C5 C6 C7 0.3(14) . . . . ? C5 C6 C7 C8 0(2) . . . . ? C6 C7 C8 N2 -1(3) . . . . ? C6 C7 C8 C9 178.3(13) . . . . ? N2 C8 C9 N1 -1(2) . . . . ? C7 C8 C9 N1 179.8(15) . . . . ? N2 C8 C9 C10 172.2(14) . . . . ? C7 C8 C9 C10 -7(2) . . . . ? N1 C9 C10 C11 -0.7(16) . . . . ? C8 C9 C10 C11 -172.4(15) . . . . ? C9 C10 C11 C12 -1.5(18) . . . . ? C10 C11 C12 C13 0(3) . . . . ? C11 C12 C13 N1 3(3) . . . . ? N3 C14 C15 S1 34.0(17) . . . . ? O1 C17 C18 C19 57(2) . . . . ? S2 C17 C18 C19 175.9(12) . . . . ? O1 C17 C18 O2 178.2(14) . . . . ? S2 C17 C18 O2 -63.2(16) . . . . ? O2 C18 C19 C20 -175.2(14) . . . . ? C17 C18 C19 C20 -59.2(19) . . . . ? O2 C18 C19 O4 64.0(17) . . . . ? C17 C18 C19 O4 -180.0(14) . . . . ? O4 C19 C20 C21 172.9(12) . . . . ? C18 C19 C20 C21 58.8(18) . . . . ? O4 C19 C20 O6 55.9(18) . . . . ? C18 C19 C20 O6 -58.2(18) . . . . ? O6 C20 C21 O1 62.6(17) . . . . ? C19 C20 C21 O1 -56.3(19) . . . . ? O6 C20 C21 C43 -56.9(17) . . . . ? C19 C20 C21 C43 -175.8(14) . . . . ? O3 C22 C23 C24 7(3) . . . . ? O2 C22 C23 C24 -176.2(8) . . . . ? O3 C22 C23 C28 -165(2) . . . . ? O2 C22 C23 C28 12.5(16) . . . . ? C28 C23 C24 C25 0.0 . . . . ? C22 C23 C24 C25 -172.4(11) . . . . ? C23 C24 C25 C26 0.0 . . . . ? C24 C25 C26 C27 0.0 . . . . ? C25 C26 C27 C28 0.0 . . . . ? C26 C27 C28 C23 0.0 . . . . ? C24 C23 C28 C27 0.0 . . . . ? C22 C23 C28 C27 170.5(13) . . . . ? O5 C29 C30 C31 177.2(15) . . . . ? O4 C29 C30 C31 -4.5(18) . . . . ? O5 C29 C30 C35 -4(2) . . . . ? O4 C29 C30 C35 174.7(10) . . . . ? C35 C30 C31 C32 0.0 . . . . ? C29 C30 C31 C32 179.2(12) . . . . ? C30 C31 C32 C33 0.0 . . . . ? C31 C32 C33 C34 0.0 . . . . ? C32 C33 C34 C35 0.0 . . . . ? C33 C34 C35 C30 0.0 . . . . ? C31 C30 C35 C34 0.0 . . . . ? C29 C30 C35 C34 -179.3(11) . . . . ? O7 C36 C37 C38 163.6(16) . . . . ? O6 C36 C37 C38 -27.3(18) . . . . ? O7 C36 C37 C42 -10(2) . . . . ? O6 C36 C37 C42 158.8(10) . . . . ? C42 C37 C38 C39 0.0 . . . . ? C36 C37 C38 C39 -173.8(13) . . . . ? C37 C38 C39 C40 0.0 . . . . ? C38 C39 C40 C41 0.0 . . . . ? C39 C40 C41 C42 0.0 . . . . ? C40 C41 C42 C37 0.0 . . . . ? C38 C37 C42 C41 0.0 . . . . ? C36 C37 C42 C41 174.0(13) . . . . ? O1 C21 C43 O8 74.5(16) . . . . ? C20 C21 C43 O8 -159.4(14) . . . . ? O9 C44 C45 C46 -7(2) . . . . ? O8 C44 C45 C46 169.6(9) . . . . ? O9 C44 C45 C50 172.1(14) . . . . ? O8 C44 C45 C50 -11.8(15) . . . . ? C50 C45 C46 C47 0.0 . . . . ? C44 C45 C46 C47 178.7(10) . . . . ? C45 C46 C47 C48 0.0 . . . . ? C46 C47 C48 C49 0.0 . . . . ? C47 C48 C49 C50 0.0 . . . . ? C48 C49 C50 C45 0.0 . . . . ? C46 C45 C50 C49 0.0 . . . . ? C44 C45 C50 C49 -178.6(11) . . . . ? N4 C54 C55 C56 -7(2) . . . . ? C54 C55 C56 C57 10(3) . . . . ? C55 C56 C57 C58 -8(3) . . . . ? C56 C57 C58 N4 4(3) . . . . ? C56 C57 C58 C59 -176.8(18) . . . . ? C57 C58 C59 C60 -2(2) . . . . ? N4 C58 C59 C60 177.2(13) . . . . ? C57 C58 C59 N5 -175.0(17) . . . . ? N4 C58 C59 N5 5(2) . . . . ? N5 C59 C60 C61 -0.7(18) . . . . ? C58 C59 C60 C61 -173.2(15) . . . . ? C59 C60 C61 C62 2.4(17) . . . . ? C60 C61 C62 C63 -8(3) . . . . ? C61 C62 C63 N5 14(4) . . . . ? S3 C65 C64 N6 19(2) . . . . ? O10 C67 C68 O11 171.3(14) . . . . ? S4 C67 C68 O11 -75.7(16) . . . . ? O10 C67 C68 C69 54.2(19) . . . . ? S4 C67 C68 C69 167.1(13) . . . . ? O11 C68 C69 O13 72.3(19) . . . . ? C67 C68 C69 O13 -169.5(15) . . . . ? O11 C68 C69 C70 -167.3(15) . . . . ? C67 C68 C69 C70 -49(2) . . . . ? O13 C69 C70 O15 58.3(17) . . . . ? C68 C69 C70 O15 -61.2(19) . . . . ? O13 C69 C70 C71 169.4(13) . . . . ? C68 C69 C70 C71 50(2) . . . . ? O15 C70 C71 C93 -55(2) . . . . ? C69 C70 C71 C93 -171.2(18) . . . . ? O15 C70 C71 O10 67.1(16) . . . . ? C69 C70 C71 O10 -49.5(19) . . . . ? O12 C72 C73 C74 -27(2) . . . . ? O11 C72 C73 C74 152.3(12) . . . . ? O12 C72 C73 C78 152.7(14) . . . . ? O11 C72 C73 C78 -29(2) . . . . ? C78 C73 C74 C75 0.0 . . . . ? C72 C73 C74 C75 179.2(13) . . . . ? C73 C74 C75 C76 0.0 . . . . ? C74 C75 C76 C77 0.0 . . . . ? C75 C76 C77 C78 0.0 . . . . ? C76 C77 C78 C73 0.0 . . . . ? C74 C73 C78 C77 0.0 . . . . ? C72 C73 C78 C77 -179.1(14) . . . . ? O14 C79 C80 C81 172.1(16) . . . . ? O13 C79 C80 C81 0(2) . . . . ? O14 C79 C80 C85 -11(3) . . . . ? O13 C79 C80 C85 176.8(11) . . . . ? C85 C80 C81 C82 0.0 . . . . ? C79 C80 C81 C82 177.3(13) . . . . ? C80 C81 C82 C83 0.0 . . . . ? C81 C82 C83 C84 0.0 . . . . ? C82 C83 C84 C85 0.0 . . . . ? C83 C84 C85 C80 0.0 . . . . ? C81 C80 C85 C84 0.0 . . . . ? C79 C80 C85 C84 -177.3(13) . . . . ? O16 C86 C87 C88 20(3) . . . . ? O15 C86 C87 C88 -169.5(13) . . . . ? O16 C86 C87 C92 -168.9(16) . . . . ? O15 C86 C87 C92 2(2) . . . . ? C92 C87 C88 C89 0.0 . . . . ? C86 C87 C88 C89 171.5(16) . . . . ? C87 C88 C89 C90 0.0 . . . . ? C88 C89 C90 C91 0.0 . . . . ? C89 C90 C91 C92 0.0 . . . . ? C90 C91 C92 C87 0.0 . . . . ? C88 C87 C92 C91 0.0 . . . . ? C86 C87 C92 C91 -170.9(18) . . . . ? O10 C71 C93 O17 83(2) . . . . ? C70 C71 C93 O17 -160.7(15) . . . . ? O18 C94 C95 C96 -5(2) . . . . ? O17 C94 C95 C96 173.8(12) . . . . ? O18 C94 C95 C100 -179.2(12) . . . . ? O17 C94 C95 C100 -1(2) . . . . ? C94 C95 C96 C97 -174.7(13) . . . . ? C100 C95 C96 C97 0.0 . . . . ? C95 C96 C97 C98 0.0 . . . . ? C96 C97 C98 C99 0.0 . . . . ? C97 C98 C99 C100 0.0 . . . . ? C98 C99 C100 C95 0.0 . . . . ? C94 C95 C100 C99 174.6(13) . . . . ? C96 C95 C100 C99 0.0 . . . . ? C8 C9 N1 C13 176.2(13) . . . . ? C10 C9 N1 C13 4(2) . . . . ? C8 C9 N1 Pt1 -10.7(18) . . . . ? C10 C9 N1 Pt1 176.7(9) . . . . ? C12 C13 N1 C9 -5(2) . . . . ? C12 C13 N1 Pt1 -177.9(14) . . . . ? C7 C8 N2 C4 2(3) . . . . ? C9 C8 N2 C4 -177.6(13) . . . . ? C7 C8 N2 Pt1 -169.0(14) . . . . ? C9 C8 N2 Pt1 12(2) . . . . ? C5 C4 N2 C8 -1(2) . . . . ? C5 C4 N2 Pt1 169.0(11) . . . . ? S2 C16 N3 C14 -167.2(12) . . . . ? S1 C16 N3 C14 8.4(19) . . . . ? S2 C16 N3 Pt1 11(2) . . . . ? S1 C16 N3 Pt1 -173.7(8) . . . . ? C15 C14 N3 C16 -28(2) . . . . ? C15 C14 N3 Pt1 154.0(11) . . . . ? C55 C54 N4 C58 1(2) . . . . ? C55 C54 N4 Pt2 177.6(11) . . . . ? C57 C58 N4 C54 1(2) . . . . ? C59 C58 N4 C54 -179.1(12) . . . . ? C57 C58 N4 Pt2 -176.5(12) . . . . ? C59 C58 N4 Pt2 3.8(17) . . . . ? C62 C63 N5 C59 -12(3) . . . . ? C62 C63 N5 Pt2 177.9(16) . . . . ? C60 C59 N5 C63 5(3) . . . . ? C58 C59 N5 C63 177.7(18) . . . . ? C60 C59 N5 Pt2 176.8(10) . . . . ? C58 C59 N5 Pt2 -10.5(18) . . . . ? S4 C66 N6 C64 -174.3(14) . . . . ? S3 C66 N6 C64 6(2) . . . . ? S4 C66 N6 Pt2 0(3) . . . . ? S3 C66 N6 Pt2 -179.5(9) . . . . ? C65 C64 N6 C66 -17(3) . . . . ? C65 C64 N6 Pt2 167.4(13) . . . . ? C20 C21 O1 C17 57.3(19) . . . . ? C43 C21 O1 C17 -178.4(13) . . . . ? C18 C17 O1 C21 -57.3(19) . . . . ? S2 C17 O1 C21 -174.5(10) . . . . ? O3 C22 O2 C18 9(3) . . . . ? C23 C22 O2 C18 -168.4(11) . . . . ? C19 C18 O2 C22 -130.7(14) . . . . ? C17 C18 O2 C22 115.0(15) . . . . ? O5 C29 O4 C19 -3(3) . . . . ? C30 C29 O4 C19 178.2(12) . . . . ? C20 C19 O4 C29 79.3(19) . . . . ? C18 C19 O4 C29 -159.7(15) . . . . ? O7 C36 O6 C20 -10(3) . . . . ? C37 C36 O6 C20 179.7(14) . . . . ? C21 C20 O6 C36 147.1(13) . . . . ? C19 C20 O6 C36 -95.7(16) . . . . ? O9 C44 O8 C43 3(2) . . . . ? C45 C44 O8 C43 -172.9(12) . . . . ? C21 C43 O8 C44 154.0(13) . . . . ? C68 C67 O10 C71 -67.8(17) . . . . ? S4 C67 O10 C71 -177.4(11) . . . . ? C93 C71 O10 C67 -175.6(16) . . . . ? C70 C71 O10 C67 62.0(18) . . . . ? C69 C68 O11 C72 -139.5(15) . . . . ? C67 C68 O11 C72 104.4(17) . . . . ? O12 C72 O11 C68 -3(3) . . . . ? C73 C72 O11 C68 178.3(15) . . . . ? O14 C79 O13 C69 1(3) . . . . ? C80 C79 O13 C69 173.2(14) . . . . ? C70 C69 O13 C79 83.2(19) . . . . ? C68 C69 O13 C79 -151.1(16) . . . . ? O16 C86 O15 C70 3(3) . . . . ? C87 C86 O15 C70 -166.9(15) . . . . ? C69 C70 O15 C86 -99.0(18) . . . . ? C71 C70 O15 C86 142.8(15) . . . . ? O18 C94 O17 C93 1(2) . . . . ? C95 C94 O17 C93 -177.9(16) . . . . ? C71 C93 O17 C94 155.4(16) . . . . ? N3 C16 S1 C15 10.7(15) . . . . ? S2 C16 S1 C15 -173.8(11) . . . . ? C14 C15 S1 C16 -23.6(12) . . . . ? N3 C16 S2 C17 -175.1(13) . . . . ? S1 C16 S2 C17 9.2(13) . . . . ? O1 C17 S2 C16 -84.7(13) . . . . ? C18 C17 S2 C16 155.3(13) . . . . ? N6 C66 S3 C65 4.9(16) . . . . ? S4 C66 S3 C65 -174.6(13) . . . . ? C64 C65 S3 C66 -13.3(14) . . . . ? N6 C66 S4 C67 -171.5(17) . . . . ? S3 C66 S4 C67 7.9(14) . . . . ? O10 C67 S4 C66 -83.2(13) . . . . ? C68 C67 S4 C66 160.7(13) . . . . ? C8 N2 Pt1 C2 -97.6(15) . . . . ? C4 N2 Pt1 C2 92.1(13) . . . . ? C8 N2 Pt1 C3 28(8) . . . . ? C4 N2 Pt1 C3 -142(7) . . . . ? C8 N2 Pt1 N1 -12.6(14) . . . . ? C4 N2 Pt1 N1 177.1(14) . . . . ? C8 N2 Pt1 C1 172.1(14) . . . . ? C4 N2 Pt1 C1 1.8(14) . . . . ? C8 N2 Pt1 N3 81.9(14) . . . . ? C4 N2 Pt1 N3 -88.4(13) . . . . ? C9 N1 Pt1 C2 109.3(13) . . . . ? C13 N1 Pt1 C2 -78.4(13) . . . . ? C9 N1 Pt1 C3 -164.2(12) . . . . ? C13 N1 Pt1 C3 8.1(14) . . . . ? C9 N1 Pt1 N2 12.6(12) . . . . ? C13 N1 Pt1 N2 -175.1(14) . . . . ? C9 N1 Pt1 C1 65(7) . . . . ? C13 N1 Pt1 C1 -122(6) . . . . ? C9 N1 Pt1 N3 -70.8(12) . . . . ? C13 N1 Pt1 N3 101.5(13) . . . . ? C16 N3 Pt1 C2 -31(91) . . . . ? C14 N3 Pt1 C2 147(90) . . . . ? C16 N3 Pt1 C3 55.9(16) . . . . ? C14 N3 Pt1 C3 -126.5(13) . . . . ? C16 N3 Pt1 N2 -120.3(17) . . . . ? C14 N3 Pt1 N2 57.3(13) . . . . ? C16 N3 Pt1 N1 -49.8(17) . . . . ? C14 N3 Pt1 N1 127.9(13) . . . . ? C16 N3 Pt1 C1 134.2(17) . . . . ? C14 N3 Pt1 C1 -48.2(13) . . . . ? C63 N5 Pt2 C52 -143(15) . . . . ? C59 N5 Pt2 C52 46(15) . . . . ? C63 N5 Pt2 C53 2(2) . . . . ? C59 N5 Pt2 C53 -168.6(12) . . . . ? C63 N5 Pt2 C51 -84.1(19) . . . . ? C59 N5 Pt2 C51 105.1(12) . . . . ? C63 N5 Pt2 N4 -179.9(19) . . . . ? C59 N5 Pt2 N4 9.4(11) . . . . ? C63 N5 Pt2 N6 94.2(19) . . . . ? C59 N5 Pt2 N6 -76.5(12) . . . . ? C54 N4 Pt2 C52 -2.3(13) . . . . ? C58 N4 Pt2 C52 174.4(12) . . . . ? C54 N4 Pt2 C53 -138(13) . . . . ? C58 N4 Pt2 C53 39(14) . . . . ? C54 N4 Pt2 C51 83.0(13) . . . . ? C58 N4 Pt2 C51 -100.3(12) . . . . ? C54 N4 Pt2 N5 176.2(13) . . . . ? C58 N4 Pt2 N5 -7.1(11) . . . . ? C54 N4 Pt2 N6 -91.6(13) . . . . ? C58 N4 Pt2 N6 85.1(12) . . . . ? C66 N6 Pt2 C52 139.5(18) . . . . ? C64 N6 Pt2 C52 -46.3(14) . . . . ? C66 N6 Pt2 C53 55.4(18) . . . . ? C64 N6 Pt2 C53 -130.5(14) . . . . ? C66 N6 Pt2 C51 122(6) . . . . ? C64 N6 Pt2 C51 -64(6) . . . . ? C66 N6 Pt2 N5 -42.6(19) . . . . ? C64 N6 Pt2 N5 131.6(14) . . . . ? C66 N6 Pt2 N4 -122.6(18) . . . . ? C64 N6 Pt2 N4 51.6(14) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 61.49 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.009 _refine_diff_density_min -0.519 _refine_diff_density_rms 0.092 # Attachment 'pub_vetter_compound21a.cif' data_d13606 _database_code_depnum_ccdc_archive 'CCDC 758898' #TrackingRef 'pub_vetter_compound21a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H22 B F4 N3 Pt S2' _chemical_formula_weight 602.39 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.2216(5) _cell_length_b 12.6149(5) _cell_length_c 12.8474(5) _cell_angle_alpha 90.00 _cell_angle_beta 115.776(2) _cell_angle_gamma 90.00 _cell_volume 1929.60(13) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5080 _cell_measurement_theta_min 2.39 _cell_measurement_theta_max 35.26 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas no _exptl_crystal_density_diffrn 2.074 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1160 _exptl_absorpt_coefficient_mu 7.532 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.1780 _exptl_absorpt_correction_T_max 0.5505 _exptl_absorpt_process_details 'sadabs v2.10' _exptl_special_details ; The NH H atoms weas located and refined freely. All other H atoms were added in their calculated positions and were treated using appropriate riding models. ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 56461 _diffrn_reflns_av_R_equivalents 0.0643 _diffrn_reflns_av_sigmaI/netI 0.0486 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 36.00 _reflns_number_total 9070 _reflns_number_gt 7098 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker-Apex II' _computing_cell_refinement 'Bruker-Apex II' _computing_data_reduction Bruker-SMART _computing_structure_solution 'Bruker-SHELXTL (Sheldrick, 2005)' _computing_structure_refinement 'Bruker-SHELXTL (Sheldrick, 2005)' _computing_molecular_graphics 'Bruker-SHELXTL (Sheldrick, 2005)' _computing_publication_material 'Bruker-SHELXTL (Sheldrick, 2005)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+1.1419P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9070 _refine_ls_number_parameters 257 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0529 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0828 _refine_ls_wR_factor_gt 0.0757 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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 0.248107(9) 0.105394(9) 0.104260(10) 0.01429(4) Uani 1 1 d . . . S1 S 0.15246(7) 0.12120(6) -0.10948(8) 0.02084(15) Uani 1 1 d . . . S2 S 0.15094(8) -0.11789(7) -0.12909(8) 0.02505(17) Uani 1 1 d . . . N1 N 0.3878(2) 0.0105(2) 0.1149(2) 0.0152(5) Uani 1 1 d . . . N2 N 0.3661(2) 0.2209(2) 0.0977(2) 0.0164(5) Uani 1 1 d . . . N3 N 0.0385(3) 0.0049(3) -0.2956(3) 0.0245(6) Uani 1 1 d D . . H3 H -0.001(4) 0.061(3) -0.333(4) 0.048(15) Uiso 1 1 d D . . C1 C 0.3914(3) -0.0961(2) 0.1172(3) 0.0171(5) Uani 1 1 d . . . H1A H 0.3258 -0.1345 0.1065 0.020 Uiso 1 1 calc R . . C2 C 0.4880(3) -0.1514(3) 0.1348(3) 0.0213(6) Uani 1 1 d . . . H2A H 0.4876 -0.2267 0.1329 0.026 Uiso 1 1 calc R . . C3 C 0.5848(3) -0.0959(3) 0.1552(3) 0.0221(6) Uani 1 1 d . . . H3A H 0.6525 -0.1324 0.1696 0.027 Uiso 1 1 calc R . . C4 C 0.5816(3) 0.0139(3) 0.1543(3) 0.0215(6) Uani 1 1 d . . . H4A H 0.6476 0.0537 0.1692 0.026 Uiso 1 1 calc R . . C5 C 0.4814(3) 0.0653(3) 0.1315(3) 0.0166(5) Uani 1 1 d . . . C6 C 0.4684(3) 0.1820(2) 0.1192(3) 0.0159(5) Uani 1 1 d . . . C7 C 0.5541(3) 0.2484(3) 0.1225(3) 0.0217(6) Uani 1 1 d . . . H7A H 0.6262 0.2202 0.1393 0.026 Uiso 1 1 calc R . . C8 C 0.5332(3) 0.3549(3) 0.1011(3) 0.0250(7) Uani 1 1 d . . . H8A H 0.5907 0.4011 0.1028 0.030 Uiso 1 1 calc R . . C9 C 0.4282(3) 0.3938(3) 0.0773(3) 0.0237(7) Uani 1 1 d . . . H9A H 0.4118 0.4670 0.0615 0.028 Uiso 1 1 calc R . . C10 C 0.3469(3) 0.3247(3) 0.0768(3) 0.0203(6) Uani 1 1 d . . . H10A H 0.2747 0.3519 0.0609 0.024 Uiso 1 1 calc R . . C11 C 0.1094(3) 0.0080(3) -0.1854(3) 0.0203(6) Uani 1 1 d . . . C12 C -0.0010(3) -0.0983(3) -0.3480(3) 0.0286(8) Uani 1 1 d . . . H12A H -0.0053 -0.1006 -0.4268 0.034 Uiso 1 1 calc R . . H12B H -0.0766 -0.1129 -0.3531 0.034 Uiso 1 1 calc R . . C13 C 0.0835(4) -0.1800(3) -0.2703(4) 0.0327(8) Uani 1 1 d . . . H13A H 0.1394 -0.1972 -0.2998 0.039 Uiso 1 1 calc R . . H13B H 0.0449 -0.2461 -0.2665 0.039 Uiso 1 1 calc R . . C14 C 0.3226(3) 0.1141(3) 0.2809(3) 0.0209(6) Uani 1 1 d . . . H14A H 0.3498 0.0438 0.3133 0.031 Uiso 1 1 calc R . . H14B H 0.2677 0.1391 0.3076 0.031 Uiso 1 1 calc R . . H14C H 0.3859 0.1637 0.3063 0.031 Uiso 1 1 calc R . . C15 C 0.1277(3) 0.2067(3) 0.1063(3) 0.0246(7) Uani 1 1 d . . . H15A H 0.1409 0.2197 0.1865 0.037 Uiso 1 1 calc R . . H15B H 0.0533 0.1748 0.0637 0.037 Uiso 1 1 calc R . . H15C H 0.1313 0.2739 0.0699 0.037 Uiso 1 1 calc R . . C16 C 0.1500(3) -0.0129(3) 0.1208(3) 0.0229(6) Uani 1 1 d . . . H16A H 0.1762 -0.0306 0.2027 0.034 Uiso 1 1 calc R . . H16B H 0.1551 -0.0758 0.0786 0.034 Uiso 1 1 calc R . . H16C H 0.0718 0.0111 0.0890 0.034 Uiso 1 1 calc R . . B1 B 0.2112(4) 0.6156(4) 0.0201(5) 0.0330(10) Uani 1 1 d . . . F1 F 0.2002(2) 0.5233(2) 0.0708(3) 0.0493(7) Uani 1 1 d . A 1 F2 F 0.1031(2) 0.65842(19) -0.0440(2) 0.0413(6) Uani 1 1 d . A 1 F3 F 0.2730(4) 0.6833(3) 0.1043(3) 0.0927(16) Uani 1 1 d . A 1 F4 F 0.2465(7) 0.5779(8) -0.0597(7) 0.062(3) Uani 0.50 1 d P A 1 F4' F 0.2716(16) 0.6282(10) -0.0375(18) 0.149(8) Uani 0.50 1 d P A 2 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 0.01280(5) 0.01430(6) 0.01546(6) 0.00010(4) 0.00586(4) 0.00050(4) S1 0.0197(3) 0.0208(4) 0.0181(4) 0.0009(3) 0.0047(3) -0.0001(3) S2 0.0241(4) 0.0227(4) 0.0224(4) -0.0005(3) 0.0046(3) -0.0025(3) N1 0.0137(10) 0.0156(11) 0.0142(11) 0.0016(9) 0.0041(9) 0.0017(9) N2 0.0178(11) 0.0163(12) 0.0136(11) 0.0003(9) 0.0054(9) -0.0017(9) N3 0.0233(14) 0.0289(15) 0.0164(13) -0.0012(12) 0.0039(11) 0.0015(12) C1 0.0200(13) 0.0127(13) 0.0168(14) 0.0004(10) 0.0065(11) 0.0010(10) C2 0.0277(16) 0.0193(15) 0.0177(15) 0.0014(12) 0.0106(13) 0.0058(12) C3 0.0222(15) 0.0246(16) 0.0216(16) 0.0038(13) 0.0113(13) 0.0087(12) C4 0.0173(14) 0.0256(16) 0.0235(16) 0.0020(13) 0.0107(12) 0.0010(12) C5 0.0162(13) 0.0183(14) 0.0152(13) -0.0003(11) 0.0067(11) 0.0007(10) C6 0.0166(12) 0.0173(13) 0.0126(12) -0.0009(11) 0.0051(10) -0.0020(10) C7 0.0189(14) 0.0265(16) 0.0205(16) -0.0027(13) 0.0093(12) -0.0064(12) C8 0.0344(19) 0.0218(16) 0.0215(16) -0.0035(13) 0.0147(15) -0.0100(14) C9 0.0343(18) 0.0153(14) 0.0195(15) 0.0025(12) 0.0098(14) -0.0019(13) C10 0.0238(15) 0.0173(14) 0.0169(14) 0.0020(12) 0.0061(12) 0.0019(12) C11 0.0152(13) 0.0280(16) 0.0184(14) 0.0009(12) 0.0080(11) -0.0007(11) C12 0.0241(16) 0.039(2) 0.0178(16) -0.0070(14) 0.0041(13) -0.0035(14) C13 0.035(2) 0.0288(19) 0.0290(19) -0.0089(16) 0.0092(16) -0.0037(16) C14 0.0253(15) 0.0202(15) 0.0172(14) -0.0003(12) 0.0091(12) -0.0005(12) C15 0.0237(16) 0.0235(16) 0.0295(18) 0.0012(14) 0.0144(14) 0.0048(12) C16 0.0196(14) 0.0250(16) 0.0270(17) 0.0000(13) 0.0130(13) -0.0050(12) B1 0.025(2) 0.039(3) 0.036(2) -0.0001(19) 0.0134(18) 0.0039(17) F1 0.0375(15) 0.0273(13) 0.073(2) 0.0079(13) 0.0143(14) 0.0053(11) F2 0.0358(14) 0.0290(12) 0.0477(16) 0.0004(11) 0.0076(12) 0.0059(10) F3 0.098(3) 0.045(2) 0.065(2) 0.0134(16) -0.030(2) -0.0408(19) F4 0.056(5) 0.106(8) 0.038(3) 0.020(4) 0.034(3) 0.046(5) F4' 0.191(15) 0.117(12) 0.254(19) 0.016(11) 0.203(15) 0.012(10) _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 C14 2.046(3) . ? Pt1 C16 2.048(3) . ? Pt1 C15 2.050(3) . ? Pt1 N1 2.155(2) . ? Pt1 N2 2.163(3) . ? Pt1 S1 2.4818(9) . ? S1 C11 1.683(4) . ? S2 C11 1.733(4) . ? S2 C13 1.815(4) . ? N1 C1 1.345(4) . ? N1 C5 1.352(4) . ? N2 C10 1.338(4) . ? N2 C6 1.350(4) . ? N3 C11 1.315(4) . ? N3 C12 1.454(5) . ? N3 H3 0.884(19) . ? C1 C2 1.385(4) . ? C1 H1A 0.9500 . ? C2 C3 1.381(5) . ? C2 H2A 0.9500 . ? C3 C4 1.386(5) . ? C3 H3A 0.9500 . ? C4 C5 1.388(4) . ? C4 H4A 0.9500 . ? C5 C6 1.483(4) . ? C6 C7 1.394(4) . ? C7 C8 1.375(5) . ? C7 H7A 0.9500 . ? C8 C9 1.376(5) . ? C8 H8A 0.9500 . ? C9 C10 1.381(5) . ? C9 H9A 0.9500 . ? C10 H10A 0.9500 . ? C12 C13 1.529(6) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? B1 F4' 1.313(14) . ? B1 F3 1.341(6) . ? B1 F1 1.372(5) . ? B1 F4 1.384(9) . ? B1 F2 1.410(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 C14 Pt1 C16 86.87(14) . . ? C14 Pt1 C15 87.36(14) . . ? C16 Pt1 C15 85.54(15) . . ? C14 Pt1 N1 88.50(12) . . ? C16 Pt1 N1 98.77(12) . . ? C15 Pt1 N1 173.85(13) . . ? C14 Pt1 N2 89.96(12) . . ? C16 Pt1 N2 174.28(12) . . ? C15 Pt1 N2 99.07(13) . . ? N1 Pt1 N2 76.38(10) . . ? C14 Pt1 S1 172.12(9) . . ? C16 Pt1 S1 97.61(11) . . ? C15 Pt1 S1 86.53(11) . . ? N1 Pt1 S1 97.19(7) . . ? N2 Pt1 S1 86.10(7) . . ? C11 S1 Pt1 117.04(12) . . ? C11 S2 C13 92.85(18) . . ? C1 N1 C5 119.1(3) . . ? C1 N1 Pt1 125.3(2) . . ? C5 N1 Pt1 115.2(2) . . ? C10 N2 C6 118.8(3) . . ? C10 N2 Pt1 126.2(2) . . ? C6 N2 Pt1 115.0(2) . . ? C11 N3 C12 118.0(3) . . ? C11 N3 H3 122(3) . . ? C12 N3 H3 117(4) . . ? N1 C1 C2 121.9(3) . . ? N1 C1 H1A 119.0 . . ? C2 C1 H1A 119.0 . . ? C3 C2 C1 119.3(3) . . ? C3 C2 H2A 120.4 . . ? C1 C2 H2A 120.4 . . ? C2 C3 C4 118.9(3) . . ? C2 C3 H3A 120.6 . . ? C4 C3 H3A 120.6 . . ? C3 C4 C5 119.5(3) . . ? C3 C4 H4A 120.3 . . ? C5 C4 H4A 120.3 . . ? N1 C5 C4 121.3(3) . . ? N1 C5 C6 115.8(3) . . ? C4 C5 C6 122.9(3) . . ? N2 C6 C7 121.1(3) . . ? N2 C6 C5 116.2(3) . . ? C7 C6 C5 122.5(3) . . ? C8 C7 C6 119.4(3) . . ? C8 C7 H7A 120.3 . . ? C6 C7 H7A 120.3 . . ? C7 C8 C9 119.2(3) . . ? C7 C8 H8A 120.4 . . ? C9 C8 H8A 120.4 . . ? C8 C9 C10 118.9(3) . . ? C8 C9 H9A 120.5 . . ? C10 C9 H9A 120.5 . . ? N2 C10 C9 122.5(3) . . ? N2 C10 H10A 118.7 . . ? C9 C10 H10A 118.7 . . ? N3 C11 S1 123.5(3) . . ? N3 C11 S2 111.7(3) . . ? S1 C11 S2 124.7(2) . . ? N3 C12 C13 106.7(3) . . ? N3 C12 H12A 110.4 . . ? C13 C12 H12A 110.4 . . ? N3 C12 H12B 110.4 . . ? C13 C12 H12B 110.4 . . ? H12A C12 H12B 108.6 . . ? C12 C13 S2 105.2(3) . . ? C12 C13 H13A 110.7 . . ? S2 C13 H13A 110.7 . . ? C12 C13 H13B 110.7 . . ? S2 C13 H13B 110.7 . . ? H13A C13 H13B 108.8 . . ? Pt1 C14 H14A 109.5 . . ? Pt1 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Pt1 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Pt1 C15 H15A 109.5 . . ? Pt1 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Pt1 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Pt1 C16 H16A 109.5 . . ? Pt1 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Pt1 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? F4' B1 F3 94.1(9) . . ? F4' B1 F1 125.9(7) . . ? F3 B1 F1 108.1(4) . . ? F4' B1 F4 30.6(8) . . ? F3 B1 F4 122.2(6) . . ? F1 B1 F4 101.5(5) . . ? F4' B1 F2 109.5(10) . . ? F3 B1 F2 109.5(4) . . ? F1 B1 F2 108.2(4) . . ? F4 B1 F2 106.4(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C14 Pt1 S1 C11 -163.0(7) . . . . ? C16 Pt1 S1 C11 -38.78(16) . . . . ? C15 Pt1 S1 C11 -123.80(16) . . . . ? N1 Pt1 S1 C11 61.12(14) . . . . ? N2 Pt1 S1 C11 136.84(14) . . . . ? C14 Pt1 N1 C1 93.5(3) . . . . ? C16 Pt1 N1 C1 6.9(3) . . . . ? C15 Pt1 N1 C1 141.0(11) . . . . ? N2 Pt1 N1 C1 -176.2(3) . . . . ? S1 Pt1 N1 C1 -92.0(2) . . . . ? C14 Pt1 N1 C5 -80.0(2) . . . . ? C16 Pt1 N1 C5 -166.6(2) . . . . ? C15 Pt1 N1 C5 -32.4(12) . . . . ? N2 Pt1 N1 C5 10.3(2) . . . . ? S1 Pt1 N1 C5 94.5(2) . . . . ? C14 Pt1 N2 C10 -99.1(3) . . . . ? C16 Pt1 N2 C10 -155.4(11) . . . . ? C15 Pt1 N2 C10 -11.8(3) . . . . ? N1 Pt1 N2 C10 172.4(3) . . . . ? S1 Pt1 N2 C10 74.0(3) . . . . ? C14 Pt1 N2 C6 79.6(2) . . . . ? C16 Pt1 N2 C6 23.3(13) . . . . ? C15 Pt1 N2 C6 166.9(2) . . . . ? N1 Pt1 N2 C6 -8.8(2) . . . . ? S1 Pt1 N2 C6 -107.2(2) . . . . ? C5 N1 C1 C2 -0.7(5) . . . . ? Pt1 N1 C1 C2 -173.9(2) . . . . ? N1 C1 C2 C3 2.6(5) . . . . ? C1 C2 C3 C4 -1.7(5) . . . . ? C2 C3 C4 C5 -0.9(5) . . . . ? C1 N1 C5 C4 -2.0(5) . . . . ? Pt1 N1 C5 C4 171.9(2) . . . . ? C1 N1 C5 C6 175.7(3) . . . . ? Pt1 N1 C5 C6 -10.4(3) . . . . ? C3 C4 C5 N1 2.8(5) . . . . ? C3 C4 C5 C6 -174.7(3) . . . . ? C10 N2 C6 C7 1.5(4) . . . . ? Pt1 N2 C6 C7 -177.4(2) . . . . ? C10 N2 C6 C5 -174.8(3) . . . . ? Pt1 N2 C6 C5 6.4(3) . . . . ? N1 C5 C6 N2 2.7(4) . . . . ? C4 C5 C6 N2 -179.6(3) . . . . ? N1 C5 C6 C7 -173.5(3) . . . . ? C4 C5 C6 C7 4.2(5) . . . . ? N2 C6 C7 C8 -1.3(5) . . . . ? C5 C6 C7 C8 174.7(3) . . . . ? C6 C7 C8 C9 0.2(5) . . . . ? C7 C8 C9 C10 0.7(5) . . . . ? C6 N2 C10 C9 -0.6(5) . . . . ? Pt1 N2 C10 C9 178.1(2) . . . . ? C8 C9 C10 N2 -0.5(5) . . . . ? C12 N3 C11 S1 -173.6(3) . . . . ? C12 N3 C11 S2 5.9(4) . . . . ? Pt1 S1 C11 N3 165.6(2) . . . . ? Pt1 S1 C11 S2 -13.8(3) . . . . ? C13 S2 C11 N3 8.5(3) . . . . ? C13 S2 C11 S1 -172.1(2) . . . . ? C11 N3 C12 C13 -20.3(4) . . . . ? N3 C12 C13 S2 23.7(4) . . . . ? C11 S2 C13 C12 -18.7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 36.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.958 _refine_diff_density_min -1.058 _refine_diff_density_rms 0.207 # Attachment 'pub_vetter_compound23a.cif' data_a14806 _database_code_depnum_ccdc_archive 'CCDC 758899' #TrackingRef 'pub_vetter_compound23a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H22 O8' _chemical_formula_weight 474.45 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' 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 P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 9.6936(8) _cell_length_b 11.0110(10) _cell_length_c 11.4489(10) _cell_angle_alpha 66.414(4) _cell_angle_beta 89.999(4) _cell_angle_gamma 89.894(4) _cell_volume 1119.92(17) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8494 _cell_measurement_theta_min 2.86 _cell_measurement_theta_max 25.67 _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas no _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 496 _exptl_absorpt_coefficient_mu 0.104 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9724 _exptl_absorpt_correction_T_max 0.9794 _exptl_absorpt_process_details 'sadabs v2008/1' _exptl_special_details ; All H atoms were added in their calculated positions and were treated using appropriate riding models. ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 28835 _diffrn_reflns_av_R_equivalents 0.0699 _diffrn_reflns_av_sigmaI/netI 0.0738 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 26.44 _reflns_number_total 8089 _reflns_number_gt 6186 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker-Apex II (Bruker, 2006)' _computing_cell_refinement 'Bruker-Apex II (Bruker, 2006)' _computing_data_reduction 'Bruker-SAINT (Bruker, 2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker-SHELXTL (Sheldrick, G.M., 2008)' _computing_publication_material 'Bruker-SHELXTL (Sheldrick, G.M., 2008)' _chemical_absolute_configuration ad _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^)+(0.0956P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.4(10) _refine_ls_number_reflns 8089 _refine_ls_number_parameters 604 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0810 _refine_ls_R_factor_gt 0.0602 _refine_ls_wR_factor_ref 0.1593 _refine_ls_wR_factor_gt 0.1447 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 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 O1 O 0.5588(2) 0.1473(2) 0.5986(2) 0.0231(7) Uani 1 1 d . . . O2 O 0.4585(3) 0.3481(3) 0.5492(3) 0.0257(7) Uani 1 1 d . . . O3 O 0.5609(2) 0.3647(2) 0.7819(2) 0.0188(7) Uani 1 1 d . . . O4 O 0.7432(2) 0.4833(2) 0.7978(2) 0.0242(7) Uani 1 1 d . . . O5 O 0.6614(2) 0.0302(2) 0.8468(2) 0.0192(7) Uani 1 1 d . . . O6 O 0.6903(2) 0.0396(2) 1.0379(2) 0.0239(7) Uani 1 1 d . . . O7 O 0.8199(2) 0.2497(2) 0.6208(2) 0.0207(7) Uani 1 1 d . . . O8 O 0.8766(2) 0.4115(2) 0.4335(2) 0.0302(8) Uani 1 1 d . . . C1 C 0.5849(3) 0.2859(3) 0.5436(3) 0.0213(10) Uani 1 1 d . . . H1A H 0.6165 0.3147 0.4533 0.026 Uiso 1 1 calc R . . C2 C 0.6943(4) 0.3195(4) 0.6237(4) 0.0218(11) Uani 1 1 d . . . H2A H 0.7112 0.4172 0.5879 0.026 Uiso 1 1 calc R . . C3 C 0.6537(4) 0.2709(4) 0.7626(4) 0.0207(10) Uani 1 1 d . . . H3A H 0.7380 0.2584 0.8166 0.025 Uiso 1 1 calc R . . C4 C 0.5678(4) 0.1404(4) 0.8104(4) 0.0197(10) Uani 1 1 d . . . H4A H 0.5105 0.1339 0.8853 0.024 Uiso 1 1 calc R . . C5 C 0.4753(4) 0.1332(4) 0.7058(4) 0.0174(9) Uani 1 1 d . . . H5A H 0.4222 0.0484 0.7366 0.021 Uiso 1 1 calc R . . C6 C 0.3790(4) 0.2534(4) 0.6505(4) 0.0211(9) Uani 1 1 d . . . H6A H 0.2930 0.2305 0.6175 0.025 Uiso 1 1 calc R . . H6B H 0.3552 0.2880 0.7156 0.025 Uiso 1 1 calc R . . C7 C 0.6196(4) 0.4663(4) 0.8008(4) 0.0165(10) Uani 1 1 d . . . C8 C 0.5136(4) 0.5511(4) 0.8247(4) 0.0189(10) Uani 1 1 d . . . C9 C 0.3739(4) 0.5396(4) 0.8077(5) 0.0242(10) Uani 1 1 d . . . H9A H 0.3414 0.4735 0.7810 0.029 Uiso 1 1 calc R . . C10 C 0.2817(4) 0.6234(4) 0.8292(4) 0.0258(11) Uani 1 1 d . . . H10A H 0.1861 0.6166 0.8148 0.031 Uiso 1 1 calc R . . C11 C 0.3274(5) 0.7177(4) 0.8716(4) 0.0270(11) Uani 1 1 d . . . H11A H 0.2629 0.7732 0.8892 0.032 Uiso 1 1 calc R . . C12 C 0.4666(5) 0.7311(4) 0.8885(4) 0.0241(10) Uani 1 1 d . . . H12A H 0.4977 0.7971 0.9161 0.029 Uiso 1 1 calc R . . C13 C 0.5609(4) 0.6489(4) 0.8656(4) 0.0198(10) Uani 1 1 d . . . H13A H 0.6567 0.6582 0.8772 0.024 Uiso 1 1 calc R . . C14 C 0.7166(4) -0.0095(4) 0.9642(5) 0.0215(10) Uani 1 1 d . . . C15 C 0.8127(4) -0.1248(4) 0.9921(4) 0.0179(9) Uani 1 1 d . . . C16 C 0.8623(4) -0.1907(4) 1.1146(5) 0.0248(11) Uani 1 1 d . . . H16A H 0.8361 -0.1633 1.1803 0.030 Uiso 1 1 calc R . . C17 C 0.9516(4) -0.2981(4) 1.1403(5) 0.0308(12) Uani 1 1 d . . . H17A H 0.9856 -0.3445 1.2244 0.037 Uiso 1 1 calc R . . C18 C 0.9913(4) -0.3381(4) 1.0446(5) 0.0252(11) Uani 1 1 d . . . H18A H 1.0528 -0.4107 1.0631 0.030 Uiso 1 1 calc R . . C19 C 0.9417(4) -0.2728(4) 0.9243(5) 0.0246(11) Uani 1 1 d . . . H19A H 0.9692 -0.3003 0.8590 0.030 Uiso 1 1 calc R . . C20 C 0.8502(4) -0.1649(4) 0.8948(4) 0.0216(10) Uani 1 1 d . . . H20A H 0.8147 -0.1206 0.8109 0.026 Uiso 1 1 calc R . . C21 C 0.8997(4) 0.3047(4) 0.5160(4) 0.0203(10) Uani 1 1 d . . . C22 C 1.0158(4) 0.2154(4) 0.5181(4) 0.0192(10) Uani 1 1 d . . . C23 C 1.0280(4) 0.0878(4) 0.6124(5) 0.0248(11) Uani 1 1 d . . . H23A H 0.9639 0.0566 0.6809 0.030 Uiso 1 1 calc R . . C24 C 1.1367(4) 0.0047(5) 0.6054(5) 0.0270(11) Uani 1 1 d . . . H24A H 1.1447 -0.0830 0.6684 0.032 Uiso 1 1 calc R . . C25 C 1.2304(5) 0.0513(5) 0.5074(5) 0.0306(12) Uani 1 1 d . . . H25A H 1.3033 -0.0047 0.5033 0.037 Uiso 1 1 calc R . . C26 C 1.2200(4) 0.1796(5) 0.4139(4) 0.0262(11) Uani 1 1 d . . . H26A H 1.2851 0.2107 0.3463 0.031 Uiso 1 1 calc R . . C27 C 1.11345(8) 0.26181(8) 0.42011(8) 0.0255(11) Uani 1 1 d . . . H27A H 1.1070 0.3499 0.3575 0.031 Uiso 1 1 calc R . . O1' O 0.43192(8) 0.84964(8) 0.40573(8) 0.0232(7) Uani 1 1 d R . . O2' O 0.61446(8) 0.76995(8) 0.33438(8) 0.0249(7) Uani 1 1 d R . . O3' O 0.44289(8) 0.63451(8) 0.21948(8) 0.0223(7) Uani 1 1 d R . . O4' O 0.26371(8) 0.51348(8) 0.20129(8) 0.0226(7) Uani 1 1 d R . . O5' O 0.32612(8) 0.96604(8) 0.15768(8) 0.0212(7) Uani 1 1 d R . . O6' O 0.30135(8) 0.95949(8) -0.03468(8) 0.0283(8) Uani 1 1 d R . . O7' O 0.17993(8) 0.74089(8) 0.38019(8) 0.0236(7) Uani 1 1 d R . . O8' O 0.12500(8) 0.58680(8) 0.57523(8) 0.0343(9) Uani 1 1 d R . . C1' C 0.41489(8) 0.70863(8) 0.45733(8) 0.0268(11) Uani 1 1 d R . . H1A' H 0.3877 0.6747 0.5491 0.032 Uiso 1 1 calc R . . C2' C 0.3074(4) 0.6736(4) 0.3809(4) 0.0217(10) Uani 1 1 d . . . H2A' H 0.2928 0.5755 0.4162 0.026 Uiso 1 1 calc R . . C3' C 0.3485(4) 0.7263(4) 0.2380(4) 0.0198(10) Uani 1 1 d . . . H3A' H 0.2642 0.7360 0.1845 0.024 Uiso 1 1 calc R . . C4' C 0.4242(4) 0.8562(4) 0.1935(4) 0.0182(10) Uani 1 1 d . . . H4A' H 0.4831 0.8664 0.1185 0.022 Uiso 1 1 calc R . . C5' C 0.5120(4) 0.8704(4) 0.2959(5) 0.0261(11) Uani 1 1 d . . . H5A' H 0.5559 0.9600 0.2636 0.031 Uiso 1 1 calc R . . C6' C 0.5591(4) 0.6624(4) 0.4437(5) 0.0251(10) Uani 1 1 d . . . H6C H 0.6151 0.6469 0.5207 0.030 Uiso 1 1 calc R . . H6D H 0.5561 0.5797 0.4291 0.030 Uiso 1 1 calc R . . C7' C 0.3852(4) 0.5315(4) 0.2005(4) 0.0195(10) Uani 1 1 d . . . C8' C 0.4932(4) 0.4481(4) 0.1768(4) 0.0191(10) Uani 1 1 d . . . C9' C 0.6338(4) 0.4652(4) 0.1935(4) 0.0205(10) Uani 1 1 d . . . H9A' H 0.6630 0.5312 0.2219 0.025 Uiso 1 1 calc R . . C10' C 0.7300(4) 0.3861(4) 0.1685(5) 0.0260(11) Uani 1 1 d . . . H10B H 0.8256 0.3983 0.1786 0.031 Uiso 1 1 calc R . . C11' C 0.6863(4) 0.2880(4) 0.1285(4) 0.0251(11) Uani 1 1 d . . . H11B H 0.7519 0.2329 0.1116 0.030 Uiso 1 1 calc R . . C12' C 0.5475(4) 0.2718(4) 0.1138(4) 0.0234(10) Uani 1 1 d . . . H12B H 0.5175 0.2045 0.0877 0.028 Uiso 1 1 calc R . . C13' C 0.4523(5) 0.3519(4) 0.1364(4) 0.0226(10) Uani 1 1 d . . . H13B H 0.3570 0.3408 0.1241 0.027 Uiso 1 1 calc R . . C14' C 0.2720(4) 1.0075(4) 0.0398(4) 0.0182(10) Uani 1 1 d . . . C15' C 0.1780(4) 1.1215(4) 0.0139(4) 0.0191(10) Uani 1 1 d . . . C16' C 0.1191(4) 1.1821(4) -0.1080(4) 0.0253(11) Uani 1 1 d . . . H16B H 0.1349 1.1456 -0.1693 0.030 Uiso 1 1 calc R . . C17' C 0.0385(4) 1.2940(4) -0.1396(4) 0.0248(11) Uani 1 1 d . . . H17B H 0.0010 1.3364 -0.2229 0.030 Uiso 1 1 calc R . . C18' C 0.0132(4) 1.3431(5) -0.0489(5) 0.0301(12) Uani 1 1 d . . . H18B H -0.0443 1.4188 -0.0694 0.036 Uiso 1 1 calc R . . C19' C 0.0701(4) 1.2843(4) 0.0728(5) 0.0262(11) Uani 1 1 d . . . H19B H 0.0528 1.3204 0.1341 0.031 Uiso 1 1 calc R . . C20' C 0.1515(4) 1.1734(4) 0.1033(4) 0.0212(10) Uani 1 1 d . . . H20B H 0.1899 1.1323 0.1864 0.025 Uiso 1 1 calc R . . C21' C 0.1001(4) 0.6914(5) 0.4854(5) 0.0266(11) Uani 1 1 d . . . C22' C -0.0168(4) 0.7813(4) 0.4802(4) 0.0242(11) Uani 1 1 d . . . C23' C -0.0269(4) 0.9046(4) 0.3814(4) 0.0228(10) Uani 1 1 d . . . H23B H 0.0389 0.9311 0.3144 0.027 Uiso 1 1 calc R . . C24' C -0.1319(4) 0.9890(5) 0.3798(5) 0.0295(11) Uani 1 1 d . . . H24B H -0.1395 1.0733 0.3109 0.035 Uiso 1 1 calc R . . C25' C -0.2267(5) 0.9519(5) 0.4781(6) 0.0353(13) Uani 1 1 d . . . H25B H -0.2982 1.0109 0.4784 0.042 Uiso 1 1 calc R . . C26' C -0.2158(5) 0.8275(5) 0.5761(5) 0.0358(13) Uani 1 1 d . . . H26B H -0.2823 0.8000 0.6426 0.043 Uiso 1 1 calc R . . C27' C -0.1099(4) 0.7431(4) 0.5786(4) 0.0302(12) Uani 1 1 d . . . H27B H -0.1013 0.6591 0.6478 0.036 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 O1 0.0288(16) 0.0119(15) 0.0255(18) -0.0041(13) -0.0023(13) 0.0039(12) O2 0.0234(15) 0.0220(16) 0.0227(17) 0.0006(13) -0.0008(12) 0.0054(11) O3 0.0198(14) 0.0121(15) 0.0246(17) -0.0074(13) -0.0006(13) 0.0049(11) O4 0.0272(16) 0.0131(15) 0.0271(19) -0.0026(14) -0.0069(13) 0.0014(12) O5 0.0271(15) 0.0120(15) 0.0187(17) -0.0063(13) -0.0009(13) 0.0073(12) O6 0.0340(17) 0.0190(17) 0.0189(16) -0.0079(14) 0.0017(14) 0.0098(13) O7 0.0209(15) 0.0161(15) 0.0202(16) -0.0022(13) 0.0030(13) 0.0052(12) O8 0.0291(17) 0.0201(18) 0.0276(19) 0.0050(15) -0.0027(14) 0.0054(13) C1 0.026(2) 0.015(2) 0.019(2) -0.0029(19) -0.0054(19) 0.0065(17) C2 0.021(2) 0.009(2) 0.027(3) 0.0032(19) -0.0004(19) 0.0077(17) C3 0.022(2) 0.008(2) 0.029(3) -0.004(2) 0.0050(19) 0.0033(17) C4 0.022(2) 0.007(2) 0.024(3) 0.0004(19) -0.0001(18) 0.0030(17) C5 0.021(2) 0.017(2) 0.015(2) -0.0065(18) -0.0014(17) 0.0029(17) C6 0.020(2) 0.0153(18) 0.028(2) -0.0085(17) -0.0013(17) 0.0035(15) C7 0.018(2) 0.013(2) 0.014(2) -0.0006(19) -0.0012(18) 0.0033(17) C8 0.024(2) 0.009(2) 0.019(2) 0.0001(19) -0.0023(19) 0.0004(16) C9 0.028(2) 0.015(2) 0.034(3) -0.014(2) 0.005(2) -0.0001(18) C10 0.024(2) 0.021(2) 0.029(3) -0.006(2) 0.002(2) 0.0025(18) C11 0.040(3) 0.007(2) 0.027(3) 0.000(2) -0.006(2) 0.0100(18) C12 0.037(3) 0.009(2) 0.024(3) -0.0034(19) -0.007(2) 0.0037(18) C13 0.023(2) 0.015(2) 0.018(2) -0.0033(19) 0.0023(18) -0.0009(17) C14 0.024(2) 0.013(2) 0.022(3) -0.002(2) -0.0032(19) -0.0021(17) C15 0.022(2) 0.010(2) 0.020(2) -0.0041(18) 0.0053(17) -0.0034(16) C16 0.023(2) 0.023(2) 0.027(3) -0.007(2) -0.0047(18) 0.0003(17) C17 0.026(2) 0.021(2) 0.037(3) -0.003(2) -0.012(2) 0.0057(19) C18 0.026(2) 0.013(2) 0.033(3) -0.005(2) -0.002(2) 0.0067(18) C19 0.025(2) 0.016(2) 0.031(3) -0.007(2) 0.002(2) 0.0029(18) C20 0.024(2) 0.013(2) 0.022(3) -0.001(2) 0.0008(19) 0.0018(17) C21 0.020(2) 0.026(3) 0.015(2) -0.008(2) 0.0004(19) -0.002(2) C22 0.019(2) 0.022(2) 0.019(2) -0.012(2) -0.0002(18) -0.0011(18) C23 0.025(2) 0.018(2) 0.028(3) -0.005(2) 0.001(2) 0.0009(17) C24 0.027(2) 0.022(2) 0.036(3) -0.016(2) 0.000(2) 0.0022(18) C25 0.023(2) 0.042(3) 0.038(3) -0.028(2) -0.002(2) 0.003(2) C26 0.022(2) 0.042(3) 0.022(3) -0.021(2) 0.0054(18) -0.0030(19) C27 0.024(2) 0.028(3) 0.017(3) -0.001(2) 0.0022(19) -0.0010(19) O1' 0.0288(16) 0.0179(16) 0.0228(17) -0.0082(13) 0.0013(13) 0.0015(12) O2' 0.0285(15) 0.0089(13) 0.0313(17) -0.0017(12) -0.0052(12) 0.0051(11) O3' 0.0228(15) 0.0130(15) 0.0336(19) -0.0119(14) -0.0010(14) 0.0010(12) O4' 0.0182(15) 0.0141(16) 0.0309(19) -0.0040(14) 0.0039(13) 0.0002(12) O5' 0.0274(15) 0.0109(14) 0.0218(18) -0.0029(13) -0.0048(13) 0.0082(12) O6' 0.0384(18) 0.0221(18) 0.0259(18) -0.0111(15) 0.0003(15) 0.0019(14) O7' 0.0226(15) 0.0209(16) 0.0239(18) -0.0056(14) 0.0029(13) 0.0024(12) O8' 0.0371(19) 0.026(2) 0.026(2) 0.0030(16) 0.0038(15) -0.0025(15) C1' 0.026(2) 0.020(2) 0.031(3) -0.006(2) 0.005(2) -0.0005(19) C2' 0.020(2) 0.020(2) 0.023(3) -0.007(2) 0.0016(19) 0.0030(18) C3' 0.022(2) 0.017(2) 0.020(2) -0.008(2) -0.0060(18) 0.0097(18) C4' 0.022(2) 0.009(2) 0.021(2) -0.0036(19) 0.0044(19) 0.0068(17) C5' 0.027(2) 0.007(2) 0.039(3) -0.003(2) 0.007(2) 0.0013(17) C6' 0.032(2) 0.010(2) 0.028(3) -0.0023(19) -0.0050(19) 0.0029(17) C7' 0.032(2) 0.0014(19) 0.018(2) 0.0039(18) -0.002(2) 0.0009(17) C8' 0.030(2) 0.010(2) 0.012(2) 0.0006(18) -0.0002(18) 0.0059(17) C9' 0.029(2) 0.011(2) 0.015(2) 0.0015(18) -0.0054(18) 0.0023(17) C10' 0.021(2) 0.026(3) 0.033(3) -0.014(2) -0.001(2) 0.0028(18) C11' 0.032(3) 0.021(2) 0.022(3) -0.009(2) 0.0061(19) 0.0064(18) C12' 0.035(3) 0.013(2) 0.022(2) -0.0066(19) 0.004(2) 0.0000(18) C13' 0.029(2) 0.011(2) 0.022(3) -0.0004(19) -0.0034(19) -0.0011(17) C14' 0.023(2) 0.013(2) 0.017(2) -0.0036(19) 0.0065(18) -0.0015(17) C15' 0.019(2) 0.013(2) 0.020(2) -0.0010(19) -0.0024(17) 0.0009(16) C16' 0.032(2) 0.021(2) 0.022(3) -0.007(2) 0.0027(19) -0.0008(18) C17' 0.027(2) 0.021(2) 0.021(3) -0.003(2) -0.0051(19) 0.0038(19) C18' 0.024(2) 0.021(3) 0.037(3) -0.002(2) -0.006(2) 0.0047(19) C19' 0.022(2) 0.025(2) 0.037(3) -0.017(2) -0.003(2) 0.0008(18) C20' 0.024(2) 0.018(2) 0.020(2) -0.007(2) -0.0049(19) 0.0040(18) C21' 0.024(2) 0.027(3) 0.023(3) -0.005(2) 0.002(2) -0.008(2) C22' 0.023(2) 0.024(3) 0.021(3) -0.005(2) 0.001(2) -0.0027(19) C23' 0.021(2) 0.029(3) 0.022(3) -0.013(2) 0.0023(18) -0.0021(18) C24' 0.029(3) 0.031(3) 0.032(3) -0.017(2) -0.003(2) 0.010(2) C25' 0.024(3) 0.050(3) 0.049(3) -0.038(3) 0.003(2) 0.000(2) C26' 0.028(3) 0.050(3) 0.034(3) -0.022(3) 0.015(2) -0.013(2) C27' 0.031(3) 0.038(3) 0.029(3) -0.022(2) 0.003(2) -0.013(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.423(4) . ? O1 C5 1.425(5) . ? O2 C1 1.417(4) . ? O2 C6 1.436(5) . ? O3 C7 1.348(5) . ? O3 C3 1.451(4) . ? O4 C7 1.211(5) . ? O5 C14 1.347(5) . ? O5 C4 1.435(4) . ? O6 C14 1.197(5) . ? O7 C21 1.352(5) . ? O7 C2 1.446(4) . ? O8 C21 1.199(5) . ? C1 C2 1.541(6) . ? C1 H1A 1.0000 . ? C2 C3 1.513(6) . ? C2 H2A 1.0000 . ? C3 C4 1.559(6) . ? C3 H3A 1.0000 . ? C4 C5 1.523(6) . ? C4 H4A 1.0000 . ? C5 C6 1.533(5) . ? C5 H5A 1.0000 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.485(5) . ? C8 C9 1.381(6) . ? C8 C13 1.412(6) . ? C9 C10 1.374(6) . ? C9 H9A 0.9500 . ? C10 C11 1.384(7) . ? C10 H10A 0.9500 . ? C11 C12 1.379(6) . ? C11 H11A 0.9500 . ? C12 C13 1.382(6) . ? C12 H12A 0.9500 . ? C13 H13A 0.9500 . ? C14 C15 1.501(6) . ? C15 C16 1.381(6) . ? C15 C20 1.401(6) . ? C16 C17 1.398(6) . ? C16 H16A 0.9500 . ? C17 C18 1.388(7) . ? C17 H17A 0.9500 . ? C18 C19 1.361(7) . ? C18 H18A 0.9500 . ? C19 C20 1.409(6) . ? C19 H19A 0.9500 . ? C20 H20A 0.9500 . ? C21 C22 1.486(5) . ? C22 C23 1.393(6) . ? C22 C27 1.399(4) . ? C23 C24 1.417(6) . ? C23 H23A 0.9500 . ? C24 C25 1.375(7) . ? C24 H24A 0.9500 . ? C25 C26 1.393(7) . ? C25 H25A 0.9500 . ? C26 C27 1.393(5) . ? C26 H26A 0.9500 . ? C27 H27A 0.9500 . ? O1' C5' 1.417(5) . ? O1' C1' 1.4331 . ? O2' C5' 1.417(4) . ? O2' C6' 1.439(4) . ? O3' C7' 1.359(4) . ? O3' C3' 1.439(4) . ? O4' C7' 1.194(4) . ? O5' C14' 1.346(5) . ? O5' C4' 1.461(4) . ? O6' C14' 1.203(5) . ? O7' C21' 1.350(5) . ? O7' C2' 1.438(4) . ? O8' C21' 1.222(5) . ? C1' C2' 1.507(5) . ? C1' C6' 1.516(4) . ? C1' H1A' 1.0000 . ? C2' C3' 1.554(6) . ? C2' H2A' 1.0000 . ? C3' C4' 1.505(6) . ? C3' H3A' 1.0000 . ? C4' C5' 1.507(7) . ? C4' H4A' 1.0000 . ? C5' H5A' 1.0000 . ? C6' H6C 0.9900 . ? C6' H6D 0.9900 . ? C7' C8' 1.485(6) . ? C8' C13' 1.373(6) . ? C8' C9' 1.400(6) . ? C9' C10' 1.380(6) . ? C9' H9A' 0.9500 . ? C10' C11' 1.398(7) . ? C10' H10B 0.9500 . ? C11' C12' 1.377(6) . ? C11' H11B 0.9500 . ? C12' C13' 1.370(6) . ? C12' H12B 0.9500 . ? C13' H13B 0.9500 . ? C14' C15' 1.480(6) . ? C15' C20' 1.381(6) . ? C15' C16' 1.404(6) . ? C16' C17' 1.378(6) . ? C16' H16B 0.9500 . ? C17' C18' 1.371(7) . ? C17' H17B 0.9500 . ? C18' C19' 1.393(7) . ? C18' H18B 0.9500 . ? C19' C20' 1.375(6) . ? C19' H19B 0.9500 . ? C20' H20B 0.9500 . ? C21' C22' 1.489(6) . ? C22' C27' 1.372(5) . ? C22' C23' 1.379(6) . ? C23' C24' 1.373(6) . ? C23' H23B 0.9500 . ? C24' C25' 1.382(7) . ? C24' H24B 0.9500 . ? C25' C26' 1.384(8) . ? C25' H25B 0.9500 . ? C26' C27' 1.376(6) . ? C26' H26B 0.9500 . ? C27' H27B 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 C5 102.2(3) . . ? C1 O2 C6 107.1(3) . . ? C7 O3 C3 116.7(3) . . ? C14 O5 C4 116.0(3) . . ? C21 O7 C2 116.7(3) . . ? O2 C1 O1 106.1(3) . . ? O2 C1 C2 109.4(3) . . ? O1 C1 C2 109.3(3) . . ? O2 C1 H1A 110.7 . . ? O1 C1 H1A 110.7 . . ? C2 C1 H1A 110.7 . . ? O7 C2 C3 106.0(3) . . ? O7 C2 C1 108.0(3) . . ? C3 C2 C1 112.2(3) . . ? O7 C2 H2A 110.2 . . ? C3 C2 H2A 110.2 . . ? C1 C2 H2A 110.2 . . ? O3 C3 C2 110.3(3) . . ? O3 C3 C4 103.1(3) . . ? C2 C3 C4 113.4(4) . . ? O3 C3 H3A 109.9 . . ? C2 C3 H3A 109.9 . . ? C4 C3 H3A 109.9 . . ? O5 C4 C5 107.2(3) . . ? O5 C4 C3 108.5(3) . . ? C5 C4 C3 111.7(3) . . ? O5 C4 H4A 109.8 . . ? C5 C4 H4A 109.8 . . ? C3 C4 H4A 109.8 . . ? O1 C5 C4 108.7(3) . . ? O1 C5 C6 102.2(3) . . ? C4 C5 C6 112.0(3) . . ? O1 C5 H5A 111.2 . . ? C4 C5 H5A 111.2 . . ? C6 C5 H5A 111.2 . . ? O2 C6 C5 103.5(3) . . ? O2 C6 H6A 111.1 . . ? C5 C6 H6A 111.1 . . ? O2 C6 H6B 111.1 . . ? C5 C6 H6B 111.1 . . ? H6A C6 H6B 109.0 . . ? O4 C7 O3 122.9(4) . . ? O4 C7 C8 125.9(4) . . ? O3 C7 C8 111.1(3) . . ? C9 C8 C13 119.5(4) . . ? C9 C8 C7 123.5(4) . . ? C13 C8 C7 117.1(4) . . ? C10 C9 C8 120.3(4) . . ? C10 C9 H9A 119.8 . . ? C8 C9 H9A 119.8 . . ? C9 C10 C11 120.4(4) . . ? C9 C10 H10A 119.8 . . ? C11 C10 H10A 119.8 . . ? C12 C11 C10 120.1(4) . . ? C12 C11 H11A 120.0 . . ? C10 C11 H11A 120.0 . . ? C11 C12 C13 120.3(4) . . ? C11 C12 H12A 119.9 . . ? C13 C12 H12A 119.9 . . ? C12 C13 C8 119.4(4) . . ? C12 C13 H13A 120.3 . . ? C8 C13 H13A 120.3 . . ? O6 C14 O5 124.2(4) . . ? O6 C14 C15 124.3(4) . . ? O5 C14 C15 111.5(4) . . ? C16 C15 C20 120.9(4) . . ? C16 C15 C14 119.1(4) . . ? C20 C15 C14 120.0(4) . . ? C15 C16 C17 119.0(5) . . ? C15 C16 H16A 120.5 . . ? C17 C16 H16A 120.5 . . ? C18 C17 C16 120.9(4) . . ? C18 C17 H17A 119.5 . . ? C16 C17 H17A 119.5 . . ? C19 C18 C17 119.7(4) . . ? C19 C18 H18A 120.2 . . ? C17 C18 H18A 120.2 . . ? C18 C19 C20 121.2(5) . . ? C18 C19 H19A 119.4 . . ? C20 C19 H19A 119.4 . . ? C15 C20 C19 118.4(4) . . ? C15 C20 H20A 120.8 . . ? C19 C20 H20A 120.8 . . ? O8 C21 O7 122.9(4) . . ? O8 C21 C22 126.0(4) . . ? O7 C21 C22 111.2(3) . . ? C23 C22 C27 119.8(3) . . ? C23 C22 C21 122.0(4) . . ? C27 C22 C21 118.2(3) . . ? C22 C23 C24 119.4(4) . . ? C22 C23 H23A 120.3 . . ? C24 C23 H23A 120.3 . . ? C25 C24 C23 120.0(5) . . ? C25 C24 H24A 120.0 . . ? C23 C24 H24A 120.0 . . ? C24 C25 C26 120.8(4) . . ? C24 C25 H25A 119.6 . . ? C26 C25 H25A 119.6 . . ? C27 C26 C25 119.5(4) . . ? C27 C26 H26A 120.2 . . ? C25 C26 H26A 120.2 . . ? C26 C27 C22 120.4(3) . . ? C26 C27 H27A 119.8 . . ? C22 C27 H27A 119.8 . . ? C5' O1' C1' 101.16(17) . . ? C5' O2' C6' 106.1(3) . . ? C7' O3' C3' 116.2(2) . . ? C14' O5' C4' 116.4(3) . . ? C21' O7' C2' 117.6(3) . . ? O1' C1' C2' 109.19(17) . . ? O1' C1' C6' 101.68(16) . . ? C2' C1' C6' 113.8(3) . . ? O1' C1' H1A' 110.6 . . ? C2' C1' H1A' 110.6 . . ? C6' C1' H1A' 110.6 . . ? O7' C2' C1' 110.3(3) . . ? O7' C2' C3' 103.9(3) . . ? C1' C2' C3' 111.0(3) . . ? O7' C2' H2A' 110.5 . . ? C1' C2' H2A' 110.5 . . ? C3' C2' H2A' 110.5 . . ? O3' C3' C4' 105.5(3) . . ? O3' C3' C2' 109.2(3) . . ? C4' C3' C2' 112.7(4) . . ? O3' C3' H3A' 109.8 . . ? C4' C3' H3A' 109.8 . . ? C2' C3' H3A' 109.8 . . ? O5' C4' C3' 110.2(3) . . ? O5' C4' C5' 104.7(3) . . ? C3' C4' C5' 113.2(3) . . ? O5' C4' H4A' 109.6 . . ? C3' C4' H4A' 109.6 . . ? C5' C4' H4A' 109.6 . . ? O1' C5' O2' 106.2(3) . . ? O1' C5' C4' 110.5(3) . . ? O2' C5' C4' 109.0(3) . . ? O1' C5' H5A' 110.3 . . ? O2' C5' H5A' 110.3 . . ? C4' C5' H5A' 110.3 . . ? O2' C6' C1' 104.0(3) . . ? O2' C6' H6C 111.0 . . ? C1' C6' H6C 111.0 . . ? O2' C6' H6D 111.0 . . ? C1' C6' H6D 111.0 . . ? H6C C6' H6D 109.0 . . ? O4' C7' O3' 123.5(3) . . ? O4' C7' C8' 125.7(4) . . ? O3' C7' C8' 110.8(3) . . ? C13' C8' C9' 119.5(4) . . ? C13' C8' C7' 118.3(4) . . ? C9' C8' C7' 122.2(4) . . ? C10' C9' C8' 119.9(4) . . ? C10' C9' H9A' 120.1 . . ? C8' C9' H9A' 120.1 . . ? C9' C10' C11' 119.8(4) . . ? C9' C10' H10B 120.1 . . ? C11' C10' H10B 120.1 . . ? C12' C11' C10' 119.5(4) . . ? C12' C11' H11B 120.2 . . ? C10' C11' H11B 120.2 . . ? C13' C12' C11' 120.6(4) . . ? C13' C12' H12B 119.7 . . ? C11' C12' H12B 119.7 . . ? C12' C13' C8' 120.7(4) . . ? C12' C13' H13B 119.7 . . ? C8' C13' H13B 119.7 . . ? O6' C14' O5' 123.4(4) . . ? O6' C14' C15' 125.5(4) . . ? O5' C14' C15' 111.1(4) . . ? C20' C15' C16' 119.2(4) . . ? C20' C15' C14' 122.3(4) . . ? C16' C15' C14' 118.4(4) . . ? C17' C16' C15' 120.6(4) . . ? C17' C16' H16B 119.7 . . ? C15' C16' H16B 119.7 . . ? C18' C17' C16' 119.0(4) . . ? C18' C17' H17B 120.5 . . ? C16' C17' H17B 120.5 . . ? C17' C18' C19' 121.4(4) . . ? C17' C18' H18B 119.3 . . ? C19' C18' H18B 119.3 . . ? C20' C19' C18' 119.3(5) . . ? C20' C19' H19B 120.3 . . ? C18' C19' H19B 120.3 . . ? C19' C20' C15' 120.4(4) . . ? C19' C20' H20B 119.8 . . ? C15' C20' H20B 119.8 . . ? O8' C21' O7' 123.1(4) . . ? O8' C21' C22' 124.7(4) . . ? O7' C21' C22' 112.1(3) . . ? C27' C22' C23' 120.4(4) . . ? C27' C22' C21' 119.1(4) . . ? C23' C22' C21' 120.4(4) . . ? C24' C23' C22' 120.1(4) . . ? C24' C23' H23B 120.0 . . ? C22' C23' H23B 120.0 . . ? C23' C24' C25' 120.2(5) . . ? C23' C24' H24B 119.9 . . ? C25' C24' H24B 119.9 . . ? C24' C25' C26' 119.0(5) . . ? C24' C25' H25B 120.5 . . ? C26' C25' H25B 120.5 . . ? C27' C26' C25' 120.9(4) . . ? C27' C26' H26B 119.6 . . ? C25' C26' H26B 119.6 . . ? C22' C27' C26' 119.4(4) . . ? C22' C27' H27B 120.3 . . ? C26' C27' H27B 120.3 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 O2 C1 O1 23.9(4) . . . . ? C6 O2 C1 C2 -93.9(3) . . . . ? C5 O1 C1 O2 -41.8(3) . . . . ? C5 O1 C1 C2 76.0(3) . . . . ? C21 O7 C2 C3 -159.3(3) . . . . ? C21 O7 C2 C1 80.3(4) . . . . ? O2 C1 C2 O7 177.4(3) . . . . ? O1 C1 C2 O7 61.6(4) . . . . ? O2 C1 C2 C3 60.9(4) . . . . ? O1 C1 C2 C3 -54.8(4) . . . . ? C7 O3 C3 C2 -85.5(4) . . . . ? C7 O3 C3 C4 153.0(3) . . . . ? O7 C2 C3 O3 159.7(3) . . . . ? C1 C2 C3 O3 -82.6(4) . . . . ? O7 C2 C3 C4 -85.2(4) . . . . ? C1 C2 C3 C4 32.5(5) . . . . ? C14 O5 C4 C5 -157.1(3) . . . . ? C14 O5 C4 C3 82.2(4) . . . . ? O3 C3 C4 O5 -156.1(3) . . . . ? C2 C3 C4 O5 84.6(4) . . . . ? O3 C3 C4 C5 85.9(4) . . . . ? C2 C3 C4 C5 -33.4(5) . . . . ? C1 O1 C5 C4 -76.9(3) . . . . ? C1 O1 C5 C6 41.6(3) . . . . ? O5 C4 C5 O1 -62.7(4) . . . . ? C3 C4 C5 O1 56.0(4) . . . . ? O5 C4 C5 C6 -174.9(3) . . . . ? C3 C4 C5 C6 -56.2(4) . . . . ? C1 O2 C6 C5 2.4(4) . . . . ? O1 C5 C6 O2 -27.4(4) . . . . ? C4 C5 C6 O2 88.8(4) . . . . ? C3 O3 C7 O4 2.6(5) . . . . ? C3 O3 C7 C8 -177.6(3) . . . . ? O4 C7 C8 C9 169.6(4) . . . . ? O3 C7 C8 C9 -10.3(6) . . . . ? O4 C7 C8 C13 -9.7(6) . . . . ? O3 C7 C8 C13 170.4(3) . . . . ? C13 C8 C9 C10 0.6(6) . . . . ? C7 C8 C9 C10 -178.7(4) . . . . ? C8 C9 C10 C11 -1.9(7) . . . . ? C9 C10 C11 C12 2.2(7) . . . . ? C10 C11 C12 C13 -1.2(7) . . . . ? C11 C12 C13 C8 0.0(6) . . . . ? C9 C8 C13 C12 0.3(6) . . . . ? C7 C8 C13 C12 179.6(4) . . . . ? C4 O5 C14 O6 1.4(5) . . . . ? C4 O5 C14 C15 -179.9(3) . . . . ? O6 C14 C15 C16 8.4(6) . . . . ? O5 C14 C15 C16 -170.4(4) . . . . ? O6 C14 C15 C20 -172.2(4) . . . . ? O5 C14 C15 C20 9.1(5) . . . . ? C20 C15 C16 C17 0.4(6) . . . . ? C14 C15 C16 C17 179.9(4) . . . . ? C15 C16 C17 C18 0.5(6) . . . . ? C16 C17 C18 C19 -0.7(7) . . . . ? C17 C18 C19 C20 -0.1(7) . . . . ? C16 C15 C20 C19 -1.1(6) . . . . ? C14 C15 C20 C19 179.4(4) . . . . ? C18 C19 C20 C15 1.0(6) . . . . ? C2 O7 C21 O8 6.5(6) . . . . ? C2 O7 C21 C22 -173.1(3) . . . . ? O8 C21 C22 C23 -174.1(5) . . . . ? O7 C21 C22 C23 5.5(6) . . . . ? O8 C21 C22 C27 4.5(6) . . . . ? O7 C21 C22 C27 -175.8(3) . . . . ? C27 C22 C23 C24 -2.2(6) . . . . ? C21 C22 C23 C24 176.5(4) . . . . ? C22 C23 C24 C25 1.2(7) . . . . ? C23 C24 C25 C26 -0.2(7) . . . . ? C24 C25 C26 C27 0.2(7) . . . . ? C25 C26 C27 C22 -1.2(5) . . . . ? C23 C22 C27 C26 2.2(5) . . . . ? C21 C22 C27 C26 -176.5(3) . . . . ? C5' O1' C1' C2' -76.8(3) . . . . ? C5' O1' C1' C6' 43.7(3) . . . . ? C21' O7' C2' C1' -77.8(4) . . . . ? C21' O7' C2' C3' 163.2(3) . . . . ? O1' C1' C2' O7' -56.7(3) . . . . ? C6' C1' C2' O7' -169.5(2) . . . . ? O1' C1' C2' C3' 57.9(3) . . . . ? C6' C1' C2' C3' -54.9(4) . . . . ? C7' O3' C3' C4' -153.1(3) . . . . ? C7' O3' C3' C2' 85.5(4) . . . . ? O7' C2' C3' O3' -158.9(3) . . . . ? C1' C2' C3' O3' 82.6(4) . . . . ? O7' C2' C3' C4' 84.1(4) . . . . ? C1' C2' C3' C4' -34.4(4) . . . . ? C14' O5' C4' C3' -82.5(4) . . . . ? C14' O5' C4' C5' 155.5(3) . . . . ? O3' C3' C4' O5' 156.6(3) . . . . ? C2' C3' C4' O5' -84.3(4) . . . . ? O3' C3' C4' C5' -86.6(4) . . . . ? C2' C3' C4' C5' 32.5(5) . . . . ? C1' O1' C5' O2' -43.6(3) . . . . ? C1' O1' C5' C4' 74.5(3) . . . . ? C6' O2' C5' O1' 24.7(4) . . . . ? C6' O2' C5' C4' -94.4(3) . . . . ? O5' C4' C5' O1' 65.6(3) . . . . ? C3' C4' C5' O1' -54.4(4) . . . . ? O5' C4' C5' O2' -178.1(3) . . . . ? C3' C4' C5' O2' 61.9(4) . . . . ? C5' O2' C6' C1' 3.2(4) . . . . ? O1' C1' C6' O2' -29.2(3) . . . . ? C2' C1' C6' O2' 88.1(3) . . . . ? C3' O3' C7' O4' -1.7(5) . . . . ? C3' O3' C7' C8' 177.4(3) . . . . ? O4' C7' C8' C13' 8.8(6) . . . . ? O3' C7' C8' C13' -170.1(3) . . . . ? O4' C7' C8' C9' -171.6(4) . . . . ? O3' C7' C8' C9' 9.4(5) . . . . ? C13' C8' C9' C10' 0.4(6) . . . . ? C7' C8' C9' C10' -179.2(4) . . . . ? C8' C9' C10' C11' -0.9(7) . . . . ? C9' C10' C11' C12' 0.3(7) . . . . ? C10' C11' C12' C13' 0.8(7) . . . . ? C11' C12' C13' C8' -1.3(7) . . . . ? C9' C8' C13' C12' 0.7(6) . . . . ? C7' C8' C13' C12' -179.7(4) . . . . ? C4' O5' C14' O6' -0.5(5) . . . . ? C4' O5' C14' C15' -178.2(3) . . . . ? O6' C14' C15' C20' -178.5(4) . . . . ? O5' C14' C15' C20' -0.7(5) . . . . ? O6' C14' C15' C16' -1.5(6) . . . . ? O5' C14' C15' C16' 176.2(3) . . . . ? C20' C15' C16' C17' 1.6(6) . . . . ? C14' C15' C16' C17' -175.5(4) . . . . ? C15' C16' C17' C18' -1.9(6) . . . . ? C16' C17' C18' C19' 1.7(7) . . . . ? C17' C18' C19' C20' -1.0(7) . . . . ? C18' C19' C20' C15' 0.6(6) . . . . ? C16' C15' C20' C19' -0.9(6) . . . . ? C14' C15' C20' C19' 176.0(4) . . . . ? C2' O7' C21' O8' -6.8(6) . . . . ? C2' O7' C21' C22' 171.1(3) . . . . ? O8' C21' C22' C27' -4.1(7) . . . . ? O7' C21' C22' C27' 178.1(4) . . . . ? O8' C21' C22' C23' 172.2(4) . . . . ? O7' C21' C22' C23' -5.7(6) . . . . ? C27' C22' C23' C24' -1.2(7) . . . . ? C21' C22' C23' C24' -177.4(4) . . . . ? C22' C23' C24' C25' 1.1(7) . . . . ? C23' C24' C25' C26' -1.5(8) . . . . ? C24' C25' C26' C27' 2.1(8) . . . . ? C23' C22' C27' C26' 1.8(7) . . . . ? C21' C22' C27' C26' 178.1(4) . . . . ? C25' C26' C27' C22' -2.3(7) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 26.44 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.358 _refine_diff_density_min -0.350 _refine_diff_density_rms 0.074