Electronic Supplementary Information for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Zijian Guo' _publ_contact_author_address ; Department of Chemistry Nanjing University Nanjing 210093 CHINA ; _publ_contact_author_email ZGUO@NJU.EDU.CN _publ_section_title ; A Positively Charged Trinuclear 3N-chelated Monofunctional Platinum Complex With High DNA Affinity and Potent Cytotoxicity ; loop_ _publ_author_name 'Zijian Guo' 'Weijiang He' 'Liping Lin' 'Lin Qiu' 'Pengfei Shi' ; Yongmei Zhao ; 'Jianhui Zhu' # Attachment 'triPt.cif' data_51018bm _database_code_depnum_ccdc_archive 'CCDC 292784' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; C45 H45 Cl3 N9 Pt3, C2 H6 Cl3 O Pt S, C2 H6 O S, C3 H6 O, C H4 O, 2(Cl O4), H2 O ; _chemical_formula_sum 'C53 H69 Cl8 N9 O13 Pt4 S2' _chemical_formula_weight 2168.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.8240(12) _cell_length_b 15.7441(16) _cell_length_c 19.7509(19) _cell_angle_alpha 82.691(2) _cell_angle_beta 80.073(2) _cell_angle_gamma 83.492(2) _cell_volume 3576.6(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6060 _cell_measurement_theta_min 2.46 _cell_measurement_theta_max 27.88 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.013 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2068 _exptl_absorpt_coefficient_mu 8.217 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.11 _exptl_absorpt_correction_T_max 0.16 _exptl_absorpt_process_details 'SADABS, Bruker(2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex 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 18624 _diffrn_reflns_av_R_equivalents 0.0340 _diffrn_reflns_av_sigmaI/netI 0.0872 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 25.50 _reflns_number_total 13020 _reflns_number_gt 9094 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.55P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13020 _refine_ls_number_parameters 817 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0828 _refine_ls_R_factor_gt 0.0604 _refine_ls_wR_factor_ref 0.1202 _refine_ls_wR_factor_gt 0.1166 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3885(10) 0.2586(7) 0.0593(5) 0.046(3) Uani 1 1 d . . . H1A H 0.4214 0.2656 0.0107 0.055 Uiso 1 1 calc R . . H1B H 0.4084 0.1998 0.0779 0.055 Uiso 1 1 calc R . . C2 C 0.2628(10) 0.2768(7) 0.0676(6) 0.053(3) Uani 1 1 d . . . C3 C 0.1885(11) 0.2136(8) 0.0628(6) 0.059(3) Uani 1 1 d . . . H3 H 0.2193 0.1589 0.0523 0.071 Uiso 1 1 calc R . . C4 C 0.0751(10) 0.2328(7) 0.0734(5) 0.048(3) Uani 1 1 d . . . H4 H 0.0254 0.1901 0.0771 0.057 Uiso 1 1 calc R . . C5 C 0.0331(8) 0.3163(7) 0.0786(5) 0.039(2) Uani 1 1 d . . . H5 H -0.0459 0.3311 0.0817 0.047 Uiso 1 1 calc R . . C6 C 0.1035(11) 0.3786(8) 0.0794(7) 0.059(3) Uani 1 1 d . . . H6 H 0.0730 0.4353 0.0830 0.070 Uiso 1 1 calc R . . C7 C 0.5623(9) 0.3347(7) 0.0668(6) 0.051(3) Uani 1 1 d . . . H7A H 0.5729 0.3365 0.0169 0.061 Uiso 1 1 calc R . . H7B H 0.6148 0.2889 0.0848 0.061 Uiso 1 1 calc R . . C8 C 0.5816(8) 0.4228(7) 0.0889(5) 0.039(2) Uani 1 1 d . . . C9 C 0.6848(10) 0.4438(7) 0.0983(5) 0.046(3) Uani 1 1 d . . . H9 H 0.7479 0.4025 0.0953 0.056 Uiso 1 1 calc R . . C10 C 0.6987(11) 0.5250(7) 0.1125(5) 0.048(3) Uani 1 1 d . . . H10 H 0.7685 0.5378 0.1225 0.057 Uiso 1 1 calc R . . C11 C 0.6087(9) 0.5852(7) 0.1114(5) 0.041(2) Uani 1 1 d . . . H11 H 0.6184 0.6422 0.1148 0.050 Uiso 1 1 calc R . . C12 C 0.4982(9) 0.5617(6) 0.1050(6) 0.043(2) Uani 1 1 d . . . H12 H 0.4351 0.6028 0.1082 0.051 Uiso 1 1 calc R . . C13 C 0.4413(9) 0.2859(6) 0.1736(5) 0.040(2) Uani 1 1 d . . . H13A H 0.4828 0.2290 0.1745 0.048 Uiso 1 1 calc R . . H13B H 0.4837 0.3221 0.1944 0.048 Uiso 1 1 calc R . . C14 C 0.3240(8) 0.2796(7) 0.2161(4) 0.036(2) Uani 1 1 d . . . C15 C 0.2648(9) 0.3437(6) 0.2549(4) 0.033(2) Uani 1 1 d . . . H15 H 0.3000 0.3936 0.2548 0.039 Uiso 1 1 calc R . . C16 C 0.1572(9) 0.3366(6) 0.2933(5) 0.043(2) Uani 1 1 d . . . C17 C 0.1049(8) 0.2625(6) 0.2952(4) 0.0291(19) Uani 1 1 d . . . H17 H 0.0321 0.2562 0.3209 0.035 Uiso 1 1 calc R . . C18 C 0.1638(9) 0.1968(6) 0.2576(5) 0.038(2) Uani 1 1 d . . . C19 C 0.2634(8) 0.2049(6) 0.2181(5) 0.037(2) Uani 1 1 d . . . H19 H 0.2958 0.1616 0.1909 0.044 Uiso 1 1 calc R . . C20 C 0.1041(9) 0.1125(7) 0.2624(5) 0.041(2) Uani 1 1 d . . . H20A H 0.0217 0.1269 0.2645 0.049 Uiso 1 1 calc R . . H20B H 0.1323 0.0845 0.2209 0.049 Uiso 1 1 calc R . . C21 C 0.0673(11) -0.0284(8) 0.3214(6) 0.052(3) Uani 1 1 d . . . H21A H 0.1027 -0.0775 0.3476 0.062 Uiso 1 1 calc R . . H21B H 0.0733 -0.0407 0.2740 0.062 Uiso 1 1 calc R . . C22 C -0.0592(10) -0.0093(6) 0.3531(5) 0.042(2) Uani 1 1 d . . . C23 C -0.1478(10) -0.0508(7) 0.3346(6) 0.048(3) Uani 1 1 d . . . H23 H -0.1326 -0.0854 0.2987 0.058 Uiso 1 1 d RD . . C24 C -0.2545(10) -0.0386(7) 0.3701(6) 0.046(3) Uani 1 1 d . . . H24 H -0.3134 -0.0667 0.3597 0.055 Uiso 1 1 calc R . . C25 C -0.2783(9) 0.0143(7) 0.4214(6) 0.042(2) Uani 1 1 d . . . H25 H -0.3519 0.0217 0.4469 0.051 Uiso 1 1 calc R . . C26 C -0.1890(11) 0.0568(7) 0.4343(6) 0.053(3) Uani 1 1 d . . . H26 H -0.2046 0.0957 0.4672 0.063 Uiso 1 1 calc R . . C27 C 0.2542(9) 0.0290(7) 0.3232(6) 0.046(3) Uani 1 1 d . . . H27A H 0.2942 0.0330 0.2759 0.056 Uiso 1 1 calc R . . H27B H 0.2686 -0.0294 0.3444 0.056 Uiso 1 1 calc R . . C28 C 0.2983(9) 0.0918(7) 0.3632(5) 0.042(2) Uani 1 1 d . . . C29 C 0.4103(9) 0.1102(7) 0.3513(5) 0.047(3) Uani 1 1 d . . . H29 H 0.4626 0.0846 0.3173 0.056 Uiso 1 1 calc R . . C30 C 0.4462(11) 0.1657(7) 0.3886(6) 0.052(3) Uani 1 1 d . . . H30 H 0.5202 0.1834 0.3776 0.062 Uiso 1 1 calc R . . C31 C 0.3713(9) 0.1941(8) 0.4419(7) 0.052(3) Uani 1 1 d . . . H31 H 0.3962 0.2235 0.4737 0.062 Uiso 1 1 calc R . . C32 C 0.2561(9) 0.1792(6) 0.4488(5) 0.038(2) Uani 1 1 d . . . H32 H 0.2034 0.2072 0.4812 0.045 Uiso 1 1 calc R . . C33 C 0.1059(9) 0.4038(6) 0.3406(5) 0.039(2) Uani 1 1 d . . . H33A H 0.0751 0.3745 0.3850 0.047 Uiso 1 1 calc R . . H33B H 0.1676 0.4356 0.3478 0.047 Uiso 1 1 calc R . . C34 C -0.0847(9) 0.4260(7) 0.3030(5) 0.043(2) Uani 1 1 d . . . H34A H -0.0580 0.3797 0.2744 0.051 Uiso 1 1 calc R . . H34B H -0.1343 0.4681 0.2787 0.051 Uiso 1 1 calc R . . C35 C -0.1510(9) 0.3909(6) 0.3723(6) 0.043(2) Uani 1 1 d . . . C36 C -0.2062(10) 0.3195(7) 0.3880(6) 0.045(2) Uani 1 1 d . . . H36 H -0.2010 0.2830 0.3539 0.054 Uiso 1 1 calc R . . C37 C -0.2670(10) 0.2980(8) 0.4483(6) 0.053(3) Uani 1 1 d . . . H37 H -0.3072 0.2493 0.4557 0.063 Uiso 1 1 calc R . . C38 C -0.2709(9) 0.3494(7) 0.5019(5) 0.045(3) Uani 1 1 d . . . H38 H -0.3124 0.3369 0.5459 0.054 Uiso 1 1 calc R . . C39 C -0.2088(10) 0.4193(6) 0.4845(5) 0.044(3) Uani 1 1 d . . . H39 H -0.2053 0.4519 0.5200 0.052 Uiso 1 1 calc R . . C40 C 0.0625(9) 0.5285(6) 0.2552(5) 0.038(2) Uani 1 1 d . . . H40A H 0.1214 0.4976 0.2246 0.045 Uiso 1 1 calc R . . H40B H 0.0014 0.5526 0.2295 0.045 Uiso 1 1 calc R . . C41 C 0.1131(9) 0.5991(6) 0.2802(5) 0.037(2) Uani 1 1 d . . . C42 C 0.1997(9) 0.6444(7) 0.2411(6) 0.051(3) Uani 1 1 d . . . H42 H 0.2380 0.6277 0.1990 0.061 Uiso 1 1 calc R . . C43 C 0.2261(11) 0.7123(8) 0.2659(6) 0.053(3) Uani 1 1 d . . . H43 H 0.2783 0.7470 0.2381 0.064 Uiso 1 1 calc R . . C44 C 0.1796(10) 0.7346(7) 0.3319(5) 0.042(2) Uani 1 1 d . . . H44 H 0.2061 0.7788 0.3502 0.050 Uiso 1 1 calc R . . C45 C 0.0966(10) 0.6904(6) 0.3668(7) 0.049(3) Uani 1 1 d . . . H45 H 0.0605 0.7070 0.4094 0.059 Uiso 1 1 calc R . . C46 C 0.5410(11) 0.4356(9) 0.2997(7) 0.061(3) Uani 1 1 d . . . H46A H 0.5085 0.4292 0.2595 0.092 Uiso 1 1 calc R . . H46B H 0.5767 0.3810 0.3167 0.092 Uiso 1 1 calc R . . H46C H 0.5978 0.4763 0.2876 0.092 Uiso 1 1 calc R . . C47 C 0.4444(8) 0.4682(6) 0.3565(5) 0.040(2) Uani 1 1 d . . . C48 C 0.4756(10) 0.4378(7) 0.4280(6) 0.053(3) Uani 1 1 d . . . H48A H 0.5206 0.4785 0.4407 0.080 Uiso 1 1 calc R . . H48B H 0.5194 0.3827 0.4272 0.080 Uiso 1 1 calc R . . H48C H 0.4063 0.4332 0.4612 0.080 Uiso 1 1 calc R . . C49 C 0.9535(10) 0.8731(7) 0.1746(6) 0.055(3) Uani 1 1 d . . . H49A H 0.9932 0.9091 0.1965 0.066 Uiso 1 1 calc R . . H49C H 0.8964 0.8460 0.2085 0.066 Uiso 1 1 calc RD . . H49B H 0.9166 0.9074 0.1394 0.066 Uiso 1 1 calc R . . C50 C 0.7621(11) 0.7373(7) 0.3130(7) 0.056(3) Uani 1 1 d . . . H50A H 0.8401 0.7229 0.3210 0.084 Uiso 1 1 calc R . . H50B H 0.7178 0.7637 0.3516 0.084 Uiso 1 1 calc R . . H50C H 0.7612 0.7766 0.2717 0.084 Uiso 1 1 calc RD . . C51 C 0.5738(11) 0.6902(8) 0.2674(6) 0.056(3) Uani 1 1 d . . . H51A H 0.5939 0.7034 0.2182 0.084 Uiso 1 1 calc R . . H51B H 0.5439 0.7420 0.2877 0.084 Uiso 1 1 calc R . . H51C H 0.5163 0.6500 0.2771 0.084 Uiso 1 1 calc R . . C52 C 0.6526(11) 0.9687(7) 0.1989(6) 0.055(3) Uani 1 1 d . . . H52A H 0.6863 1.0171 0.2096 0.082 Uiso 1 1 d R . . H52B H 0.7125 0.9282 0.1795 0.082 Uiso 1 1 d R . . H52C H 0.6102 0.9417 0.2404 0.082 Uiso 1 1 d R . . C53 C 0.6563(9) 1.0410(8) 0.0643(6) 0.048(3) Uani 1 1 d . . . H53A H 0.6144 1.0751 0.0312 0.071 Uiso 1 1 calc R . . H53B H 0.6985 0.9923 0.0439 0.071 Uiso 1 1 calc R . . H53C H 0.7091 1.0753 0.0778 0.071 Uiso 1 1 calc R . . Cl1 Cl 0.2316(3) 0.5626(2) 0.07230(17) 0.0713(10) Uani 1 1 d . . . Cl2 Cl -0.0197(2) 0.15117(17) 0.51477(13) 0.0464(6) Uani 1 1 d . . . Cl3 Cl -0.1340(2) 0.62384(17) 0.47903(14) 0.0494(6) Uani 1 1 d . . . Cl4 Cl 0.7688(2) 0.21546(17) 0.21474(13) 0.0447(6) Uani 1 1 d . . . Cl5 Cl 0.4436(3) 0.8496(2) 0.40692(16) 0.0577(7) Uani 1 1 d . . . Cl6 Cl 0.6512(2) 0.82166(18) 0.09085(14) 0.0494(6) Uani 1 1 d . . . Cl7 Cl 0.3885(2) 0.78269(18) 0.09038(14) 0.0514(7) Uani 1 1 d . . . Cl8 Cl 0.2956(3) 0.9685(2) 0.13899(16) 0.0577(7) Uani 1 1 d . . . N1 N 0.4380(6) 0.3222(5) 0.0988(4) 0.0362(18) Uani 1 1 d . . . N2 N 0.2206(8) 0.3569(7) 0.0749(6) 0.063(3) Uani 1 1 d . . . N3 N 0.4849(8) 0.4867(6) 0.0951(5) 0.050(2) Uani 1 1 d . . . N4 N 0.1256(7) 0.0513(5) 0.3241(5) 0.044(2) Uani 1 1 d . . . N5 N -0.0849(8) 0.0441(5) 0.4021(5) 0.043(2) Uani 1 1 d . . . N6 N 0.2162(7) 0.1266(7) 0.4116(5) 0.052(2) Uani 1 1 d . . . N7 N 0.0138(7) 0.4662(5) 0.3170(4) 0.0353(17) Uani 1 1 d . . . N8 N -0.1531(7) 0.4456(6) 0.4225(4) 0.044(2) Uani 1 1 d . . . N9 N 0.0608(7) 0.6225(5) 0.3445(4) 0.0361(18) Uani 1 1 d . . . O1 O 0.3503(6) 0.5062(4) 0.3476(3) 0.0429(16) Uani 1 1 d . . . O2 O 0.7807(7) 0.6007(5) 0.2460(4) 0.0512(18) Uani 1 1 d . . . O3 O 0.4848(6) 1.0800(5) 0.1606(4) 0.0475(18) Uani 1 1 d . . . O4 O 1.0301(7) 0.8119(6) 0.1457(4) 0.062(2) Uani 1 1 d . . . H4B H 1.0230 0.8074 0.1042 0.074 Uiso 1 1 d R . . O5 O 0.9121(17) 0.6212(13) 0.1175(8) 0.071(5) Uani 0.50 1 d P . . H5A H 0.9663 0.6225 0.0831 0.085 Uiso 0.50 1 d PR . . H5B H 0.8784 0.6715 0.1207 0.085 Uiso 0.50 1 d PR . . O6 O 0.9763(15) 0.0899(10) 0.0006(9) 0.061(4) Uani 0.50 1 d P . . H6A H 0.9098 0.0947 0.0251 0.073 Uiso 0.50 1 d PR . . H6C H 0.9997 0.0371 -0.0013 0.073 Uiso 0.50 1 d PR . . O11 O 0.6647(7) 0.2416(5) 0.2516(4) 0.0519(19) Uani 1 1 d . . . O12 O 0.7595(7) 0.2117(5) 0.1492(4) 0.0499(19) Uani 1 1 d . . . O13 O 0.8385(7) 0.2764(5) 0.2182(4) 0.057(2) Uani 1 1 d . . . O14 O 0.8193(7) 0.1515(5) 0.2544(5) 0.061(2) Uani 1 1 d . . . O21 O 0.4948(7) 0.7680(5) 0.4286(4) 0.0528(19) Uani 1 1 d . . . O22 O 0.3214(7) 0.8515(5) 0.4211(4) 0.056(2) Uani 1 1 d . . . O23 O 0.4832(6) 0.8812(5) 0.3392(4) 0.057(2) Uani 1 1 d . . . O24 O 0.4722(6) 0.9096(5) 0.4524(4) 0.0487(18) Uani 1 1 d . . . Pt1 Pt 0.34171(4) 0.43386(3) 0.08452(2) 0.04226(11) Uani 1 1 d . . . Pt2 Pt 0.06002(3) 0.09406(2) 0.414462(18) 0.03607(10) Uani 1 1 d . . . Pt3 Pt -0.05285(4) 0.54108(2) 0.393171(19) 0.03879(10) Uani 1 1 d . . . Pt4 Pt 0.47356(4) 0.89731(3) 0.11569(2) 0.04385(11) Uani 1 1 d . . . S1 S 0.5575(2) 1.00477(17) 0.13851(14) 0.0470(6) Uani 1 1 d . . . S2 S 0.7017(3) 0.6433(2) 0.30341(17) 0.0550(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.067(7) 0.036(5) 0.035(5) -0.026(4) -0.011(5) 0.019(5) C2 0.052(7) 0.044(6) 0.064(7) -0.024(5) -0.023(6) 0.033(5) C3 0.055(8) 0.059(8) 0.063(8) -0.014(6) 0.006(6) -0.014(6) C4 0.056(7) 0.044(6) 0.045(6) -0.015(5) 0.002(5) -0.017(5) C5 0.022(5) 0.072(7) 0.029(5) -0.021(5) -0.014(4) 0.005(5) C6 0.049(7) 0.043(6) 0.082(9) 0.009(6) -0.020(6) 0.003(5) C7 0.033(6) 0.050(6) 0.067(7) -0.020(5) 0.019(5) -0.016(5) C8 0.032(5) 0.044(6) 0.036(5) -0.007(4) 0.016(4) -0.008(4) C9 0.050(7) 0.049(6) 0.047(6) -0.009(5) -0.002(5) -0.037(5) C10 0.062(7) 0.057(7) 0.029(5) -0.012(5) -0.013(5) -0.011(6) C11 0.041(6) 0.042(6) 0.047(6) -0.012(5) -0.012(5) -0.012(5) C12 0.039(6) 0.028(5) 0.065(7) -0.022(5) -0.004(5) -0.009(4) C13 0.048(6) 0.026(5) 0.039(5) -0.005(4) 0.005(4) 0.006(4) C14 0.031(5) 0.053(6) 0.021(4) -0.001(4) -0.003(4) 0.003(4) C15 0.050(6) 0.021(4) 0.026(4) -0.012(3) 0.002(4) 0.000(4) C16 0.048(6) 0.037(5) 0.035(5) 0.007(4) -0.004(4) 0.016(5) C17 0.034(5) 0.033(5) 0.022(4) -0.006(3) 0.001(3) -0.018(4) C18 0.052(6) 0.017(4) 0.045(5) 0.003(4) -0.013(5) -0.005(4) C19 0.034(5) 0.039(5) 0.034(5) -0.012(4) 0.006(4) 0.007(4) C20 0.027(5) 0.065(7) 0.035(5) -0.012(5) -0.013(4) -0.002(5) C21 0.063(8) 0.053(7) 0.041(6) -0.007(5) 0.002(5) -0.023(6) C22 0.054(7) 0.035(5) 0.033(5) 0.003(4) 0.007(4) -0.012(5) C23 0.057(7) 0.041(6) 0.051(6) -0.005(5) -0.014(5) -0.013(5) C24 0.050(7) 0.044(6) 0.049(6) -0.006(5) -0.011(5) -0.021(5) C25 0.032(5) 0.039(5) 0.055(6) -0.010(5) 0.008(4) -0.015(4) C26 0.060(8) 0.044(6) 0.051(6) -0.016(5) 0.004(5) 0.002(5) C27 0.043(6) 0.044(6) 0.049(6) -0.006(5) -0.014(5) 0.023(5) C28 0.043(6) 0.045(6) 0.042(6) -0.004(4) -0.020(5) 0.003(5) C29 0.048(6) 0.053(6) 0.051(6) -0.040(5) -0.033(5) 0.024(5) C30 0.065(8) 0.039(6) 0.060(7) -0.024(5) -0.016(6) -0.015(5) C31 0.038(6) 0.054(7) 0.074(8) -0.022(6) -0.034(6) 0.006(5) C32 0.046(6) 0.038(5) 0.026(4) -0.010(4) 0.011(4) -0.008(4) C33 0.045(6) 0.038(5) 0.033(5) -0.008(4) 0.010(4) -0.011(4) C34 0.040(6) 0.042(6) 0.049(6) -0.013(5) -0.018(5) 0.013(5) C35 0.041(6) 0.030(5) 0.051(6) 0.012(4) -0.007(5) 0.002(4) C36 0.051(7) 0.037(5) 0.052(6) -0.007(5) -0.016(5) -0.006(5) C37 0.048(7) 0.051(7) 0.049(6) 0.012(5) 0.012(5) -0.010(5) C38 0.031(5) 0.066(7) 0.028(5) 0.013(5) 0.011(4) -0.011(5) C39 0.066(7) 0.030(5) 0.037(5) -0.011(4) -0.018(5) 0.012(5) C40 0.046(6) 0.038(5) 0.026(4) -0.010(4) 0.011(4) -0.008(4) C41 0.046(6) 0.021(4) 0.040(5) -0.015(4) 0.009(4) 0.005(4) C42 0.039(6) 0.057(7) 0.054(6) -0.036(5) 0.026(5) -0.014(5) C43 0.054(7) 0.058(7) 0.045(6) 0.001(5) -0.001(5) -0.009(6) C44 0.056(7) 0.051(6) 0.024(5) -0.017(4) -0.008(4) -0.011(5) C45 0.056(7) 0.019(5) 0.073(8) -0.002(5) -0.004(6) -0.015(5) C46 0.059(8) 0.074(9) 0.060(8) -0.016(6) -0.026(6) -0.007(6) C47 0.028(5) 0.040(5) 0.048(6) -0.010(4) -0.002(4) 0.014(4) C48 0.055(7) 0.039(6) 0.061(7) -0.018(5) 0.014(6) -0.007(5) C49 0.052(7) 0.049(6) 0.054(7) -0.022(5) 0.016(5) 0.026(5) C50 0.056(7) 0.039(6) 0.071(8) -0.008(5) 0.009(6) -0.018(5) C51 0.061(8) 0.055(7) 0.056(7) 0.001(6) -0.025(6) -0.009(6) C52 0.070(8) 0.044(6) 0.047(6) -0.001(5) 0.008(6) -0.024(6) C53 0.033(6) 0.057(7) 0.052(6) -0.008(5) 0.002(5) -0.013(5) Cl1 0.080(2) 0.0525(17) 0.0650(19) -0.0012(15) 0.0086(16) 0.0258(16) Cl2 0.0473(15) 0.0475(14) 0.0415(13) -0.0154(11) 0.0087(11) -0.0050(11) Cl3 0.0523(15) 0.0465(14) 0.0466(14) -0.0239(11) 0.0091(11) 0.0019(12) Cl4 0.0440(14) 0.0505(14) 0.0516(14) 0.0005(11) -0.0357(12) -0.0192(11) Cl5 0.0435(15) 0.0602(17) 0.0668(18) 0.0037(14) -0.0075(13) -0.0074(13) Cl6 0.0434(14) 0.0579(16) 0.0453(13) -0.0148(12) -0.0065(11) 0.0115(12) Cl7 0.0499(16) 0.0563(16) 0.0509(14) -0.0297(13) 0.0104(12) -0.0187(13) Cl8 0.0501(16) 0.0603(17) 0.0641(17) -0.0205(14) -0.0121(13) 0.0089(13) N1 0.020(4) 0.043(5) 0.041(4) -0.012(4) 0.004(3) 0.008(3) N2 0.026(5) 0.083(7) 0.084(7) -0.038(6) -0.005(5) -0.003(5) N3 0.048(5) 0.054(6) 0.043(5) -0.015(4) 0.015(4) -0.014(4) N4 0.038(5) 0.036(5) 0.057(5) 0.006(4) -0.018(4) -0.001(4) N5 0.048(5) 0.032(4) 0.049(5) 0.018(4) -0.013(4) -0.015(4) N6 0.029(5) 0.066(6) 0.058(6) -0.001(5) -0.012(4) 0.004(4) N7 0.046(5) 0.025(4) 0.033(4) -0.002(3) -0.008(3) 0.001(3) N8 0.045(5) 0.047(5) 0.030(4) -0.004(4) 0.023(4) -0.004(4) N9 0.043(5) 0.029(4) 0.038(4) -0.022(3) 0.004(3) -0.007(3) O1 0.053(4) 0.042(4) 0.036(4) -0.017(3) -0.008(3) 0.003(3) O2 0.056(5) 0.058(5) 0.041(4) -0.015(3) -0.011(3) 0.006(4) O3 0.047(4) 0.051(4) 0.049(4) -0.023(3) -0.013(3) 0.007(3) O4 0.063(5) 0.069(5) 0.054(5) -0.017(4) -0.022(4) 0.019(4) O5 0.080(13) 0.085(13) 0.036(8) -0.010(8) 0.007(8) 0.023(10) O6 0.066(11) 0.047(9) 0.077(11) -0.021(8) -0.025(9) 0.005(8) O11 0.055(5) 0.047(4) 0.055(4) -0.012(3) -0.020(4) 0.018(4) O12 0.060(5) 0.055(5) 0.044(4) -0.024(3) -0.023(4) -0.002(4) O13 0.059(5) 0.061(5) 0.055(5) -0.029(4) 0.017(4) -0.034(4) O14 0.045(5) 0.061(5) 0.076(6) 0.023(4) -0.030(4) 0.001(4) O21 0.060(5) 0.051(5) 0.041(4) 0.013(3) -0.008(3) 0.000(4) O22 0.053(5) 0.048(5) 0.070(5) 0.016(4) -0.023(4) -0.018(4) O23 0.043(4) 0.051(4) 0.054(4) 0.020(3) 0.021(3) 0.021(3) O24 0.045(4) 0.061(5) 0.051(4) -0.020(4) -0.020(3) -0.012(4) Pt1 0.0437(2) 0.0389(2) 0.0392(2) -0.00518(16) 0.00211(16) 0.00496(17) Pt2 0.0469(2) 0.02741(18) 0.03257(18) -0.00580(14) -0.00249(15) -0.00077(15) Pt3 0.0485(2) 0.03224(19) 0.03322(19) -0.01083(15) -0.00020(16) 0.00496(16) Pt4 0.0515(3) 0.0368(2) 0.0415(2) -0.01281(16) -0.00030(17) 0.00176(17) S1 0.0504(16) 0.0402(14) 0.0474(15) -0.0123(11) -0.0034(12) 0.0102(12) S2 0.0553(18) 0.0510(16) 0.0594(17) -0.0034(13) -0.0168(14) 0.0004(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.466(16) . ? C1 N1 1.562(10) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 N2 1.319(11) . ? C2 C3 1.422(17) . ? C3 C4 1.326(17) . ? C3 H3 0.9300 . ? C4 C5 1.362(15) . ? C4 H4 0.9300 . ? C5 C6 1.360(16) . ? C5 H5 0.9300 . ? C6 N2 1.378(12) . ? C6 H6 0.9300 . ? C7 N1 1.520(10) . ? C7 C8 1.557(14) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.350(15) . ? C8 N3 1.434(10) . ? C9 C10 1.376(15) . ? C9 H9 0.9300 . ? C10 C11 1.344(16) . ? C10 H10 0.9300 . ? C11 C12 1.427(14) . ? C11 H11 0.9300 . ? C12 N3 1.253(9) . ? C12 H12 0.9300 . ? C13 C14 1.499(13) . ? C13 N1 1.520(10) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C15 1.395(13) . ? C14 C19 1.438(15) . ? C15 C16 1.372(14) . ? C15 H15 0.9300 . ? C16 C17 1.375(14) . ? C16 C33 1.505(13) . ? C17 C18 1.402(14) . ? C17 H17 0.9300 . ? C18 C19 1.305(14) . ? C18 C20 1.557(14) . ? C19 H19 0.9300 . ? C20 N4 1.494(10) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 N4 1.510(11) . ? C21 C22 1.530(16) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 N5 1.336(10) . ? C22 C23 1.416(15) . ? C23 C24 1.340(16) . ? C23 H23 0.9300 . ? C24 C25 1.365(15) . ? C24 H24 0.9300 . ? C25 C26 1.387(16) . ? C25 H25 0.9300 . ? C26 N5 1.290(12) . ? C26 H26 0.9300 . ? C27 N4 1.518(10) . ? C27 C28 1.526(15) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 N6 1.360(11) . ? C28 C29 1.362(16) . ? C29 C30 1.357(13) . ? C29 H29 0.9300 . ? C30 C31 1.342(17) . ? C30 H30 0.9300 . ? C31 C32 1.388(15) . ? C31 H31 0.9300 . ? C32 N6 1.346(10) . ? C32 H32 0.9300 . ? C33 N7 1.477(11) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 N7 1.469(10) . ? C34 C35 1.525(15) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.340(15) . ? C35 N8 1.390(11) . ? C36 C37 1.307(15) . ? C36 H36 0.9300 . ? C37 C38 1.403(17) . ? C37 H37 0.9300 . ? C38 C39 1.366(15) . ? C38 H38 0.9300 . ? C39 N8 1.326(11) . ? C39 H39 0.9300 . ? C40 C41 1.493(14) . ? C40 N7 1.537(9) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C41 C42 1.381(14) . ? C41 N9 1.388(9) . ? C42 C43 1.319(16) . ? C42 H42 0.9300 . ? C43 C44 1.397(14) . ? C43 H43 0.9300 . ? C44 C45 1.313(15) . ? C44 H44 0.9300 . ? C45 N9 1.343(10) . ? C45 H45 0.9300 . ? C46 C47 1.549(16) . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 O1 1.231(9) . ? C47 C48 1.526(16) . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 O4 1.356(9) . ? C49 H49A 0.9600 . ? C49 H49C 0.9600 . ? C49 H49B 0.9600 . ? C50 S2 1.758(11) . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 S2 1.823(11) . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 S1 1.776(13) . ? C52 H52A 0.9599 . ? C52 H52B 0.9600 . ? C52 H52C 0.9601 . ? C53 S1 1.785(10) . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? Cl1 Pt1 2.291(3) . ? Cl2 Pt2 2.289(2) . ? Cl3 Pt3 2.283(2) . ? Cl4 O12 1.328(7) . ? Cl4 O14 1.345(7) . ? Cl4 O13 1.349(7) . ? Cl4 O11 1.366(8) . ? Cl5 O23 1.386(7) . ? Cl5 O21 1.406(8) . ? Cl5 O22 1.421(9) . ? Cl5 O24 1.485(7) . ? Cl6 Pt4 2.301(3) . ? Cl7 Pt4 2.309(3) . ? Cl8 Pt4 2.272(3) . ? N1 Pt1 1.999(8) . ? N2 Pt1 2.025(10) . ? N3 Pt1 2.021(10) . ? N4 Pt2 1.987(9) . ? N5 Pt2 2.028(9) . ? N6 Pt2 1.962(9) . ? N7 Pt3 2.027(8) . ? N8 Pt3 1.986(8) . ? N9 Pt3 2.001(8) . ? O2 S2 1.515(8) . ? O3 S1 1.450(7) . ? O4 H4B 0.8501 . ? O5 H5A 0.8501 . ? O5 H5B 0.8500 . ? O6 H6A 0.8499 . ? O6 H6C 0.8501 . ? Pt4 S1 2.186(3) . ? 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 C2 C1 N1 108.8(7) . . ? C2 C1 H1A 109.9 . . ? N1 C1 H1A 109.9 . . ? C2 C1 H1B 109.9 . . ? N1 C1 H1B 109.9 . . ? H1A C1 H1B 108.3 . . ? N2 C2 C3 120.3(10) . . ? N2 C2 C1 117.0(10) . . ? C3 C2 C1 122.5(9) . . ? C4 C3 C2 119.9(11) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C3 C4 C5 118.6(11) . . ? C3 C4 H4 120.7 . . ? C5 C4 H4 120.7 . . ? C6 C5 C4 121.8(10) . . ? C6 C5 H5 119.1 . . ? C4 C5 H5 119.1 . . ? C5 C6 N2 119.3(10) . . ? C5 C6 H6 120.4 . . ? N2 C6 H6 120.4 . . ? N1 C7 C8 103.5(7) . . ? N1 C7 H7A 111.1 . . ? C8 C7 H7A 111.1 . . ? N1 C7 H7B 111.1 . . ? C8 C7 H7B 111.1 . . ? H7A C7 H7B 109.0 . . ? C9 C8 N3 118.6(9) . . ? C9 C8 C7 123.8(10) . . ? N3 C8 C7 117.5(8) . . ? C8 C9 C10 121.3(12) . . ? C8 C9 H9 119.4 . . ? C10 C9 H9 119.4 . . ? C11 C10 C9 118.2(11) . . ? C11 C10 H10 120.9 . . ? C9 C10 H10 120.9 . . ? C10 C11 C12 120.1(10) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? N3 C12 C11 121.1(9) . . ? N3 C12 H12 119.4 . . ? C11 C12 H12 119.4 . . ? C14 C13 N1 113.4(8) . . ? C14 C13 H13A 108.9 . . ? N1 C13 H13A 108.9 . . ? C14 C13 H13B 108.9 . . ? N1 C13 H13B 108.9 . . ? H13A C13 H13B 107.7 . . ? C15 C14 C19 115.1(9) . . ? C15 C14 C13 124.3(9) . . ? C19 C14 C13 120.6(9) . . ? C16 C15 C14 123.3(9) . . ? C16 C15 H15 118.4 . . ? C14 C15 H15 118.4 . . ? C15 C16 C17 119.1(9) . . ? C15 C16 C33 119.7(10) . . ? C17 C16 C33 120.6(9) . . ? C16 C17 C18 118.5(9) . . ? C16 C17 H17 120.8 . . ? C18 C17 H17 120.8 . . ? C19 C18 C17 122.6(9) . . ? C19 C18 C20 120.0(9) . . ? C17 C18 C20 117.4(9) . . ? C18 C19 C14 121.2(9) . . ? C18 C19 H19 119.4 . . ? C14 C19 H19 119.4 . . ? N4 C20 C18 112.5(7) . . ? N4 C20 H20A 109.1 . . ? C18 C20 H20A 109.1 . . ? N4 C20 H20B 109.1 . . ? C18 C20 H20B 109.1 . . ? H20A C20 H20B 107.8 . . ? N4 C21 C22 106.3(8) . . ? N4 C21 H21A 110.5 . . ? C22 C21 H21A 110.5 . . ? N4 C21 H21B 110.5 . . ? C22 C21 H21B 110.5 . . ? H21A C21 H21B 108.7 . . ? N5 C22 C23 119.7(9) . . ? N5 C22 C21 118.7(9) . . ? C23 C22 C21 121.5(10) . . ? C24 C23 C22 118.2(10) . . ? C24 C23 H23 120.8 . . ? C22 C23 H23 121.0 . . ? C23 C24 C25 121.1(10) . . ? C23 C24 H24 119.5 . . ? C25 C24 H24 119.5 . . ? C24 C25 C26 117.8(10) . . ? C24 C25 H25 121.1 . . ? C26 C25 H25 121.1 . . ? N5 C26 C25 122.1(10) . . ? N5 C26 H26 118.9 . . ? C25 C26 H26 118.9 . . ? N4 C27 C28 108.9(7) . . ? N4 C27 H27A 109.9 . . ? C28 C27 H27A 109.9 . . ? N4 C27 H27B 109.9 . . ? C28 C27 H27B 109.9 . . ? H27A C27 H27B 108.3 . . ? N6 C28 C29 123.6(9) . . ? N6 C28 C27 114.0(8) . . ? C29 C28 C27 122.5(9) . . ? C30 C29 C28 120.5(10) . . ? C30 C29 H29 119.7 . . ? C28 C29 H29 119.7 . . ? C31 C30 C29 117.8(12) . . ? C31 C30 H30 121.1 . . ? C29 C30 H30 121.1 . . ? C30 C31 C32 119.2(10) . . ? C30 C31 H31 120.4 . . ? C32 C31 H31 120.4 . . ? N6 C32 C31 124.0(8) . . ? N6 C32 H32 118.0 . . ? C31 C32 H32 118.0 . . ? N7 C33 C16 116.5(8) . . ? N7 C33 H33A 108.2 . . ? C16 C33 H33A 108.2 . . ? N7 C33 H33B 108.2 . . ? C16 C33 H33B 108.2 . . ? H33A C33 H33B 107.3 . . ? N7 C34 C35 107.8(8) . . ? N7 C34 H34A 110.1 . . ? C35 C34 H34A 110.1 . . ? N7 C34 H34B 110.1 . . ? C35 C34 H34B 110.1 . . ? H34A C34 H34B 108.5 . . ? C36 C35 N8 119.8(9) . . ? C36 C35 C34 128.9(10) . . ? N8 C35 C34 111.2(8) . . ? C37 C36 C35 124.0(11) . . ? C37 C36 H36 118.0 . . ? C35 C36 H36 118.0 . . ? C36 C37 C38 119.1(11) . . ? C36 C37 H37 120.4 . . ? C38 C37 H37 120.4 . . ? C39 C38 C37 114.8(9) . . ? C39 C38 H38 122.6 . . ? C37 C38 H38 122.6 . . ? N8 C39 C38 127.2(9) . . ? N8 C39 H39 116.4 . . ? C38 C39 H39 116.4 . . ? C41 C40 N7 110.0(7) . . ? C41 C40 H40A 109.7 . . ? N7 C40 H40A 109.7 . . ? C41 C40 H40B 109.7 . . ? N7 C40 H40B 109.7 . . ? H40A C40 H40B 108.2 . . ? C42 C41 N9 120.5(8) . . ? C42 C41 C40 123.7(8) . . ? N9 C41 C40 115.5(8) . . ? C43 C42 C41 117.3(9) . . ? C43 C42 H42 121.3 . . ? C41 C42 H42 121.3 . . ? C42 C43 C44 123.3(11) . . ? C42 C43 H43 118.3 . . ? C44 C43 H43 118.3 . . ? C45 C44 C43 116.8(10) . . ? C45 C44 H44 121.6 . . ? C43 C44 H44 121.6 . . ? C44 C45 N9 123.7(10) . . ? C44 C45 H45 118.2 . . ? N9 C45 H45 118.2 . . ? C47 C46 H46A 109.5 . . ? C47 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C47 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? O1 C47 C48 123.0(8) . . ? O1 C47 C46 126.4(9) . . ? C48 C47 C46 110.3(8) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? O4 C49 H49A 109.5 . . ? O4 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? O4 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? H49C C49 H49B 109.5 . . ? S2 C50 H50A 109.5 . . ? S2 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? S2 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? S2 C51 H51A 109.5 . . ? S2 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? S2 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? S1 C52 H52A 109.2 . . ? S1 C52 H52B 109.8 . . ? H52A C52 H52B 109.5 . . ? S1 C52 H52C 109.4 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? S1 C53 H53A 109.5 . . ? S1 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? S1 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? O12 Cl4 O14 124.1(6) . . ? O12 Cl4 O13 109.5(5) . . ? O14 Cl4 O13 97.7(6) . . ? O12 Cl4 O11 110.7(5) . . ? O14 Cl4 O11 107.6(5) . . ? O13 Cl4 O11 105.2(5) . . ? O23 Cl5 O21 114.9(5) . . ? O23 Cl5 O22 112.3(5) . . ? O21 Cl5 O22 110.6(5) . . ? O23 Cl5 O24 107.3(5) . . ? O21 Cl5 O24 106.3(5) . . ? O22 Cl5 O24 104.6(5) . . ? C7 N1 C13 105.8(7) . . ? C7 N1 C1 110.1(6) . . ? C13 N1 C1 111.0(6) . . ? C7 N1 Pt1 108.8(5) . . ? C13 N1 Pt1 115.9(4) . . ? C1 N1 Pt1 105.2(4) . . ? C2 N2 C6 119.5(8) . . ? C2 N2 Pt1 113.1(6) . . ? C6 N2 Pt1 127.2(7) . . ? C12 N3 C8 120.2(7) . . ? C12 N3 Pt1 130.6(7) . . ? C8 N3 Pt1 109.2(5) . . ? C20 N4 C21 107.3(6) . . ? C20 N4 C27 110.5(6) . . ? C21 N4 C27 110.5(7) . . ? C20 N4 Pt2 114.6(5) . . ? C21 N4 Pt2 106.3(5) . . ? C27 N4 Pt2 107.6(5) . . ? C26 N5 C22 121.0(7) . . ? C26 N5 Pt2 129.4(6) . . ? C22 N5 Pt2 109.6(5) . . ? C32 N6 C28 114.0(6) . . ? C32 N6 Pt2 130.8(6) . . ? C28 N6 Pt2 115.2(6) . . ? C34 N7 C33 113.7(6) . . ? C34 N7 C40 112.0(6) . . ? C33 N7 C40 111.2(5) . . ? C34 N7 Pt3 104.9(4) . . ? C33 N7 Pt3 109.1(4) . . ? C40 N7 Pt3 105.3(4) . . ? C39 N8 C35 114.8(6) . . ? C39 N8 Pt3 130.3(6) . . ? C35 N8 Pt3 114.2(4) . . ? C45 N9 C41 117.9(7) . . ? C45 N9 Pt3 129.6(5) . . ? C41 N9 Pt3 112.3(4) . . ? C49 O4 H4B 112.8 . . ? H5A O5 H5B 109.5 . . ? H6A O6 H6C 109.8 . . ? N1 Pt1 N3 84.3(4) . . ? N1 Pt1 N2 83.4(4) . . ? N3 Pt1 N2 167.6(4) . . ? N1 Pt1 Cl1 177.9(2) . . ? N3 Pt1 Cl1 94.9(3) . . ? N2 Pt1 Cl1 97.5(3) . . ? N6 Pt2 N4 84.0(4) . . ? N6 Pt2 N5 167.9(4) . . ? N4 Pt2 N5 84.4(4) . . ? N6 Pt2 Cl2 96.3(3) . . ? N4 Pt2 Cl2 176.4(2) . . ? N5 Pt2 Cl2 95.4(3) . . ? N8 Pt3 N9 166.7(3) . . ? N8 Pt3 N7 81.8(3) . . ? N9 Pt3 N7 85.1(3) . . ? N8 Pt3 Cl3 96.6(2) . . ? N9 Pt3 Cl3 96.6(2) . . ? N7 Pt3 Cl3 178.0(2) . . ? S1 Pt4 Cl8 92.11(11) . . ? S1 Pt4 Cl6 89.74(10) . . ? Cl8 Pt4 Cl6 178.13(11) . . ? S1 Pt4 Cl7 178.82(10) . . ? Cl8 Pt4 Cl7 89.01(11) . . ? Cl6 Pt4 Cl7 89.14(10) . . ? O3 S1 C52 109.4(4) . . ? O3 S1 C53 106.8(4) . . ? C52 S1 C53 101.2(5) . . ? O3 S1 Pt4 117.9(3) . . ? C52 S1 Pt4 110.5(4) . . ? C53 S1 Pt4 109.6(4) . . ? O2 S2 C50 107.0(4) . . ? O2 S2 C51 106.2(4) . . ? C50 S2 C51 100.2(6) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O4 H4B O6 0.85 2.46 3.107(19) 133.7 2_765 O6 H6C O6 0.85 1.99 2.83(3) 169.4 2_755 _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 1.003 _refine_diff_density_min -1.822 _refine_diff_density_rms 0.194