# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1909 data_MM9726 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C24 H41 N5 O4 P2 Cl6 Pt' _chemical_formula_weight 933.35 _chemical_melting_point ? _chemical_compound_source ? 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' 'H' 'H' 0.0000 0.0000 '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' 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.3639 0.7018 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.7545(8) _cell_length_b 17.979(3) _cell_length_c 14.1080(9) _cell_angle_alpha 90.00 _cell_angle_beta 103.527(8) _cell_angle_gamma 90.00 _cell_volume 2159.0(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 29 _cell_measurement_theta_min 11.06 _cell_measurement_theta_max 27.90 _exptl_crystal_description blocks _exptl_crystal_colour Orange/yellow _exptl_crystal_size_max 0.67 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.436 _exptl_crystal_density_method ? _exptl_crystal_F_000 924 _exptl_absorpt_coefficient_mu 10.455 _exptl_absorpt_correction_type Ellipsoidal _exptl_absorpt_correction_T_min 0.0190 _exptl_absorpt_correction_T_max 0.1017 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 20.16 _diffrn_reflns_number 3563 _diffrn_reflns_av_R_equivalents 0.0732 _diffrn_reflns_av_sigmaI/netI 0.0634 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -3 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.22 _diffrn_reflns_theta_max 59.98 _reflns_number_total 3320 _reflns_number_observed 2728 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 166 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 la 742 ; _refine_ls_wR_factor_obs 0.1415 _refine_ls_goodness_of_fit_all 1.001 _refine_ls_goodness_of_fit_obs 1.096 _refine_ls_restrained_S_all 1.045 _refine_ls_restrained_S_obs 1.083 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.04(4) _refine_ls_number_reflns 3154 _refine_ls_number_parameters 425 _refine_ls_number_restraints 394 _refine_ls_R_factor_all 0.1147 _refine_ls_R_factor_obs 0.0881 _refine_ls_wR_factor_all 0.2943 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pt Pt 0.91623(8) -0.00021(13) 1.84473(5) 0.0722(5) Uani 1 d D . P1 P 1.0618(7) -0.0934(4) 1.7787(5) 0.073(2) Uani 1 d D . P2 P 1.1246(9) 0.0529(5) 1.9345(7) 0.102(3) Uani 1 d D . N1 N 0.6203(29) 0.1610(13) 1.9177(18) 0.074(5) Uani 1 d . . H1A H 0.5695(29) 0.1995(13) 1.8912(18) 0.089 Uiso 1 calc R . C2 C 0.6077(32) 0.1440(17) 2.0115(20) 0.073(6) Uani 1 d . . C3 C 0.6676(29) 0.0780(14) 2.0500(18) 0.066(5) Uani 1 d . . H3A H 0.6489(29) 0.0633(14) 2.1095(18) 0.079 Uiso 1 calc R . C4 C 0.7511(42) 0.0335(20) 2.0068(28) 0.080(8) Uani 1 d U . O4 O 0.8134(30) -0.0280(12) 2.0333(21) 0.084(6) Uani 1 d U . N5 N 0.7687(21) 0.0511(9) 1.9090(14) 0.055(4) Uani 1 d U . C6 C 0.6915(34) 0.1291(18) 1.8711(25) 0.071(9) Uani 1 d U . O6 O 0.7179(30) 0.1367(13) 1.7886(16) 0.085(5) Uani 1 d U . C7 C 0.5332(29) 0.1991(17) 2.0702(16) 0.069(6) Uani 1 d . . O7 O 0.4807(31) 0.2554(13) 2.0295(17) 0.093(6) Uani 1 d . . O8 O 0.5330(48) 0.1813(17) 2.1522(20) 0.121(8) Uani 1 d U . N9 N 0.7054(26) -0.0578(11) 1.7568(16) 0.068(5) Uani 1 d . . C10 C 0.6331(24) -0.1147(13) 1.7872(16) 0.056(5) Uani 1 d . . N10 N 0.7123(55) -0.1194(26) 1.8812(29) 0.123(14) Uani 1 d U . H10A H 0.6917(55) -0.1546(26) 1.9174(29) 0.148 Uiso 1 calc R . H10B H 0.7834(55) -0.0871(26) 1.9049(29) 0.148 Uiso 1 calc R . C11 C 0.5214(32) -0.1528(21) 1.7288(20) 0.081(7) Uani 1 d . . H11A H 0.4783(32) -0.1938(21) 1.7532(20) 0.097 Uiso 1 calc R . C12 C 0.4657(41) -0.1330(22) 1.6309(24) 0.095(9) Uani 1 d . . H12A H 0.3936(41) -0.1616(22) 1.5869(24) 0.114 Uiso 1 calc R . C13 C 0.5293(37) -0.0648(20) 1.6042(24) 0.087(8) Uani 1 d . . H13A H 0.4861(37) -0.0435(20) 1.5438(24) 0.104 Uiso 1 calc R . C14 C 0.6543(33) -0.0302(14) 1.6670(18) 0.064(6) Uani 1 d U . N14 N 0.7298(47) 0.0263(15) 1.6355(23) 0.103(9) Uani 1 d . . H14A H 0.8121(47) 0.0452(15) 1.6733(23) 0.123 Uiso 1 calc R . H14B H 0.6957(47) 0.0436(15) 1.5776(23) 0.123 Uiso 1 calc R . C15 C 1.1554(36) -0.1612(14) 1.8629(21) 0.114(9) Uani 1 d DU . H15A H 1.0769(36) -0.1804(14) 1.8948(21) 0.136 Uiso 1 calc R . H15B H 1.1842(36) -0.2018(14) 1.8253(21) 0.136 Uiso 1 calc R . C16 C 1.2967(81) -0.1432(41) 1.9408(49) 0.220(23) Uani 1 d DU . H16A H 1.3307(81) -0.1868(41) 1.9791(49) 0.330 Uiso 1 calc R . H16B H 1.2713(81) -0.1048(41) 1.9819(49) 0.330 Uiso 1 calc R . H16C H 1.3793(81) -0.1263(41) 1.9118(49) 0.330 Uiso 1 calc R . C17 C 1.2110(30) -0.0529(16) 1.7265(21) 0.107(8) Uani 1 d DU . H17A H 1.2769(30) -0.0220(16) 1.7760(21) 0.128 Uiso 1 calc R . H17B H 1.2763(30) -0.0930(16) 1.7122(21) 0.128 Uiso 1 calc R . C18 C 1.1599(64) -0.0069(44) 1.6359(40) 0.171(17) Uani 1 d DU . H18A H 1.2509(64) 0.0112(44) 1.6161(40) 0.256 Uiso 1 calc R . H18B H 1.0985(64) 0.0344(44) 1.6489(40) 0.256 Uiso 1 calc R . H18C H 1.0979(64) -0.0369(44) 1.5849(40) 0.256 Uiso 1 calc R . C19 C 0.9397(30) -0.1448(15) 1.6795(19) 0.095(7) Uani 1 d DU . H19A H 0.8611(30) -0.1712(15) 1.7048(19) 0.114 Uiso 1 calc R . H19B H 0.8846(30) -0.1093(15) 1.6319(19) 0.114 Uiso 1 calc R . C20 C 1.0200(49) -0.2004(21) 1.6269(30) 0.119(11) Uani 1 d DU . H20A H 0.9431(49) -0.2240(21) 1.5761(30) 0.178 Uiso 1 calc R . H20B H 1.0721(49) -0.2374(21) 1.6723(30) 0.178 Uiso 1 calc R . H20C H 1.0957(49) -0.1752(21) 1.5991(30) 0.178 Uiso 1 calc R . C21 C 1.2789(28) -0.0018(21) 2.0125(21) 0.123(9) Uani 1 d DU . H21A H 1.3189(28) -0.0365(21) 1.9716(21) 0.148 Uiso 1 calc R . H21B H 1.3643(28) 0.0316(21) 2.0412(21) 0.148 Uiso 1 calc R . C22 C 1.2368(58) -0.0448(35) 2.0929(34) 0.155(16) Uani 1 d DU . H22A H 1.3275(58) -0.0712(35) 2.1286(34) 0.233 Uiso 1 calc R . H22B H 1.1550(58) -0.0797(35) 2.0661(34) 0.233 Uiso 1 calc R . H22C H 1.2006(58) -0.0113(35) 2.1360(34) 0.233 Uiso 1 calc R . C23 C 1.0871(33) 0.1219(18) 2.0248(22) 0.109(8) Uani 1 d DU . H23A H 1.0306(33) 0.1636(18) 1.9895(22) 0.131 Uiso 1 calc R . H23B H 1.0189(33) 0.0990(18) 2.0617(22) 0.131 Uiso 1 calc R . C24 C 1.2287(63) 0.1511(38) 2.0949(42) 0.175(19) Uani 1 d DU . H24A H 1.1970(63) 0.1860(38) 2.1381(42) 0.262 Uiso 1 calc R . H24B H 1.2960(63) 0.1754(38) 2.0597(42) 0.262 Uiso 1 calc R . H24C H 1.2843(63) 0.1106(38) 2.1321(42) 0.262 Uiso 1 calc R . C25 C 1.2419(33) 0.1122(17) 1.8701(25) 0.122(10) Uani 1 d DU . H25A H 1.3337(33) 0.1299(17) 1.9172(25) 0.146 Uiso 1 calc R . H25B H 1.2784(33) 0.0816(17) 1.8232(25) 0.146 Uiso 1 calc R . C26 C 1.1572(83) 0.1775(32) 1.8181(56) 0.186(20) Uani 1 d DU . H26A H 1.2263(83) 0.2047(32) 1.7870(56) 0.279 Uiso 1 calc R . H26B H 1.1230(83) 0.2091(32) 1.8639(56) 0.279 Uiso 1 calc R . H26C H 1.0676(83) 0.1607(32) 1.7697(56) 0.279 Uiso 1 calc R . C30 C 0.3134(59) 0.1632(28) 2.3733(32) 0.103(10) Uani 1 d U . C31 C 0.2452(85) -0.1660(41) 2.3542(48) 0.137(19) Uani 1 d U . Cl1 Cl 0.6399(47) -0.1757(18) 2.4215(20) 0.149(11) Uani 0.60 d P . Cl2 Cl 0.5266(36) 0.0353(14) 2.3348(19) 0.117(6) Uani 0.50 d PU . Cl3 Cl 0.5721(30) -0.2094(17) 2.2437(17) 0.125(7) Uani 0.50 d P . Cl4 Cl 0.6327(43) -0.1372(15) 2.1245(17) 0.139(9) Uani 0.50 d PU . Cl5 Cl 0.6419(54) 0.1709(20) 2.4273(24) 0.144(13) Uani 0.50 d PU . Cl6 Cl 0.6473(36) -0.1494(17) 2.2220(20) 0.136(7) Uani 0.50 d PU . Cl7 Cl 0.5823(44) -0.2255(20) 2.3375(26) 0.152(9) Uani 0.50 d PU . Cl8 Cl 0.2831(54) -0.1311(26) 2.3640(32) 0.127(11) Uiso 0.35 d P . Cl9 Cl 0.9190(50) -0.1259(22) 2.2640(30) 0.132(10) Uiso 0.35 d P . Cl10 Cl 0.5202(43) -0.2926(19) 2.3560(25) 0.120(8) Uiso 0.35 d P . Cl11 Cl 0.7410(50) -0.1215(22) 2.3886(29) 0.119(9) Uiso 0.30 d P . Cl12 Cl 0.7355(51) 0.1055(22) 2.2870(31) 0.122(10) Uiso 0.30 d P . Cl13 Cl 0.4698(64) -0.0324(29) 2.3355(38) 0.112(13) Uiso 0.25 d P . Cl14 Cl 0.4914(98) 0.1340(42) 2.3418(54) 0.132(19) Uiso 0.20 d P . Cl15 Cl 0.4284(118) -0.1213(53) 2.3250(70) 0.128(23) Uiso 0.15 d P . Cl16 Cl 0.2519(75) -0.0232(26) 2.4661(44) 0.091(13) Uiso 0.15 d P . 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 Pt 0.0465(5) 0.1143(8) 0.0605(6) -0.0015(8) 0.0220(3) -0.0030(7) P1 0.058(3) 0.085(4) 0.079(4) -0.020(3) 0.024(3) 0.008(3) P2 0.063(4) 0.125(7) 0.122(6) -0.064(6) 0.030(4) -0.024(4) N1 0.066(12) 0.074(12) 0.086(15) -0.001(10) 0.026(11) 0.001(10) C2 0.065(14) 0.091(16) 0.069(14) -0.016(12) 0.028(11) 0.009(12) C3 0.062(13) 0.079(14) 0.063(12) 0.003(11) 0.026(10) -0.001(11) C4 0.080(15) 0.070(12) 0.096(15) 0.000(11) 0.032(13) -0.014(12) O4 0.088(14) 0.059(8) 0.123(17) 0.006(10) 0.064(13) 0.001(9) N5 0.054(8) 0.047(8) 0.068(9) 0.002(7) 0.020(7) 0.003(6) C6 0.053(13) 0.074(16) 0.077(20) 0.041(14) 0.000(13) 0.011(12) O6 0.092(14) 0.090(12) 0.078(12) 0.005(10) 0.033(11) 0.032(11) C7 0.059(12) 0.102(18) 0.049(12) -0.001(11) 0.019(9) -0.006(12) O7 0.100(15) 0.085(12) 0.093(16) 0.004(12) 0.021(12) 0.027(11) O8 0.167(18) 0.111(14) 0.094(14) -0.012(11) 0.050(13) 0.006(14) N9 0.068(12) 0.060(9) 0.083(13) 0.003(9) 0.031(10) 0.000(8) C10 0.035(9) 0.075(12) 0.058(12) -0.006(9) 0.012(9) 0.002(9) N10 0.147(27) 0.151(27) 0.103(22) 0.026(19) 0.093(21) 0.062(22) C11 0.061(14) 0.123(22) 0.066(14) -0.007(14) 0.029(11) -0.001(14) C12 0.080(18) 0.119(24) 0.079(18) -0.018(16) 0.006(14) -0.020(17) C13 0.075(17) 0.107(19) 0.081(17) 0.026(15) 0.022(14) 0.011(15) C14 0.075(13) 0.061(9) 0.049(10) 0.003(8) 0.001(9) -0.002(10) N14 0.137(26) 0.076(15) 0.085(16) -0.002(11) 0.004(17) -0.007(15) C15 0.106(14) 0.119(14) 0.122(15) -0.023(12) 0.040(12) 0.040(12) C16 0.219(28) 0.222(28) 0.220(28) -0.005(18) 0.054(18) 0.003(19) C17 0.095(16) 0.121(18) 0.116(17) -0.033(15) 0.047(14) 0.005(15) C18 0.167(23) 0.177(24) 0.177(22) -0.005(18) 0.057(17) 0.002(18) C19 0.091(15) 0.105(16) 0.102(16) -0.017(14) 0.046(13) 0.014(14) C20 0.134(26) 0.107(21) 0.143(26) -0.010(20) 0.090(22) 0.011(20) C21 0.101(13) 0.130(14) 0.130(14) -0.006(15) 0.011(12) 0.014(14) C22 0.101(25) 0.217(37) 0.146(32) -0.013(32) 0.026(25) 0.006(29) C23 0.098(14) 0.121(14) 0.113(14) -0.023(13) 0.033(12) 0.003(12) C24 0.175(30) 0.175(29) 0.185(30) -0.033(26) 0.065(25) -0.028(26) C25 0.117(12) 0.128(12) 0.124(12) -0.008(9) 0.035(9) -0.004(9) C26 0.177(30) 0.206(32) 0.195(31) -0.003(28) 0.083(26) -0.005(27) C30 0.106(18) 0.115(18) 0.095(16) -0.011(14) 0.039(14) 0.014(15) C31 0.136(21) 0.137(21) 0.136(21) -0.006(10) 0.031(11) 0.005(10) Cl1 0.190(28) 0.139(19) 0.099(15) -0.007(13) -0.008(16) 0.003(18) Cl2 0.134(10) 0.100(8) 0.116(9) 0.010(7) 0.026(8) 0.012(8) Cl3 0.119(15) 0.165(19) 0.097(12) -0.001(12) 0.036(10) -0.011(14) Cl4 0.199(27) 0.125(15) 0.098(13) 0.000(11) 0.044(15) -0.010(16) Cl5 0.197(34) 0.131(21) 0.110(20) -0.004(15) 0.047(21) 0.058(22) Cl6 0.138(18) 0.149(18) 0.127(17) -0.010(14) 0.046(14) 0.004(16) Cl7 0.158(17) 0.155(16) 0.152(16) -0.005(13) 0.054(14) -0.008(14) _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 Pt N5 1.97(2) . ? Pt P2 2.183(7) . ? Pt N9 2.22(2) . ? Pt P1 2.420(6) . ? P1 C15 1.76(2) . ? P1 C17 1.80(2) . ? P1 C19 1.80(2) . ? P2 C21 1.82(2) . ? P2 C25 1.86(2) . ? P2 C23 1.86(2) . ? N1 C6 1.16(4) . ? N1 C2 1.39(4) . ? C2 C3 1.36(4) . ? C2 C7 1.53(4) . ? C3 C4 1.32(5) . ? C4 O4 1.25(4) . ? C4 N5 1.46(4) . ? N5 C6 1.59(3) . ? C6 O6 1.25(4) . ? C7 O7 1.20(4) . ? C7 O8 1.20(4) . ? N9 C10 1.32(3) . ? N9 C14 1.34(3) . ? C10 C11 1.31(4) . ? C10 N10 1.35(5) . ? C11 C12 1.40(5) . ? C12 C13 1.43(5) . ? C13 C14 1.38(5) . ? C14 N14 1.34(4) . ? C15 C16 1.49(4) . ? C17 C18 1.50(3) . ? C19 C20 1.51(3) . ? C21 C22 1.49(3) . ? C23 C24 1.49(4) . ? C25 C26 1.49(4) . ? C30 Cl14 1.80(9) . ? C31 Cl8 0.71(7) . ? C31 Cl15 1.92(12) . ? Cl1 Cl11 1.46(5) . ? Cl1 Cl7 1.48(4) . ? Cl1 Cl15 2.25(10) . ? Cl1 Cl10 2.43(5) . ? Cl2 Cl13 1.32(5) . ? Cl2 Cl14 1.81(8) . ? Cl2 Cl12 2.44(5) . ? Cl3 Cl6 1.34(4) . ? Cl3 Cl7 1.34(4) . ? Cl3 Cl4 2.28(4) . ? Cl3 Cl10 2.30(4) . ? Cl3 Cl15 2.47(10) . ? Cl4 Cl6 1.37(4) . ? Cl5 Cl14 1.70(9) . ? Cl6 Cl7 2.30(4) . ? Cl6 Cl9 2.35(5) . ? Cl6 Cl11 2.35(5) . ? Cl7 Cl10 1.37(5) . ? Cl7 Cl15 2.29(11) . ? Cl7 Cl11 2.34(6) . ? Cl8 Cl15 1.51(11) . ? Cl8 Cl16 2.47(7) . ? Cl13 Cl15 1.64(11) . ? 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 N5 Pt P2 94.4(6) . . ? N5 Pt N9 85.8(8) . . ? P2 Pt N9 178.0(6) . . ? N5 Pt P1 164.0(5) . . ? P2 Pt P1 94.7(3) . . ? N9 Pt P1 84.6(6) . . ? C15 P1 C17 106.7(11) . . ? C15 P1 C19 105.4(11) . . ? C17 P1 C19 104.2(11) . . ? C15 P1 Pt 115.0(9) . . ? C17 P1 Pt 112.1(9) . . ? C19 P1 Pt 112.6(8) . . ? C21 P2 C25 100.9(12) . . ? C21 P2 C23 99.9(12) . . ? C25 P2 C23 99.2(12) . . ? C21 P2 Pt 121.1(12) . . ? C25 P2 Pt 116.7(11) . . ? C23 P2 Pt 115.6(9) . . ? C6 N1 C2 127.3(26) . . ? C3 C2 N1 117.7(23) . . ? C3 C2 C7 121.5(24) . . ? N1 C2 C7 120.8(25) . . ? C4 C3 C2 123.1(26) . . ? O4 C4 C3 130.2(37) . . ? O4 C4 N5 109.8(33) . . ? C3 C4 N5 119.8(30) . . ? C4 N5 C6 112.2(23) . . ? C4 N5 Pt 124.0(18) . . ? C6 N5 Pt 121.9(17) . . ? N1 C6 O6 135.9(25) . . ? N1 C6 N5 119.1(27) . . ? O6 C6 N5 104.6(28) . . ? O7 C7 O8 126.7(30) . . ? O7 C7 C2 116.8(23) . . ? O8 C7 C2 116.5(28) . . ? C10 N9 C14 120.9(23) . . ? C10 N9 Pt 125.1(17) . . ? C14 N9 Pt 113.9(17) . . ? C11 C10 N9 122.8(25) . . ? C11 C10 N10 136.0(33) . . ? N9 C10 N10 101.1(28) . . ? C10 C11 C12 121.4(31) . . ? C11 C12 C13 114.2(29) . . ? C14 C13 C12 120.9(26) . . ? N9 C14 N14 120.9(26) . . ? N9 C14 C13 118.7(25) . . ? N14 C14 C13 120.2(25) . . ? C16 C15 P1 121.6(26) . . ? C18 C17 P1 118.2(22) . . ? C20 C19 P1 117.4(21) . . ? C22 C21 P2 117.4(21) . . ? C24 C23 P2 115.9(22) . . ? C26 C25 P2 115.2(23) . . ? Cl8 C31 Cl15 45.2(74) . . ? Cl11 Cl1 Cl7 105.6(30) . . ? Cl11 Cl1 Cl15 89.5(33) . . ? Cl7 Cl1 Cl15 72.5(31) . . ? Cl11 Cl1 Cl10 134.0(27) . . ? Cl7 Cl1 Cl10 30.1(18) . . ? Cl15 Cl1 Cl10 85.7(28) . . ? Cl13 Cl2 Cl14 146.9(40) . . ? Cl13 Cl2 Cl12 142.1(30) . . ? Cl14 Cl2 Cl12 69.9(30) . . ? Cl6 Cl3 Cl7 118.6(28) . . ? Cl6 Cl3 Cl4 32.9(15) . . ? Cl7 Cl3 Cl4 151.5(25) . . ? Cl6 Cl3 Cl10 150.4(23) . . ? Cl7 Cl3 Cl10 32.4(19) . . ? Cl4 Cl3 Cl10 174.0(18) . . ? Cl6 Cl3 Cl15 85.4(29) . . ? Cl7 Cl3 Cl15 66.5(29) . . ? Cl4 Cl3 Cl15 102.1(26) . . ? Cl10 Cl3 Cl15 83.8(26) . . ? Cl6 Cl4 Cl3 32.0(16) . . ? Cl3 Cl6 Cl4 115.0(27) . . ? Cl3 Cl6 Cl7 30.7(15) . . ? Cl4 Cl6 Cl7 145.8(25) . . ? Cl3 Cl6 Cl9 127.7(25) . . ? Cl4 Cl6 Cl9 94.3(24) . . ? Cl7 Cl6 Cl9 109.4(19) . . ? Cl3 Cl6 Cl11 91.1(20) . . ? Cl4 Cl6 Cl11 153.8(26) . . ? Cl7 Cl6 Cl11 60.4(15) . . ? Cl9 Cl6 Cl11 67.4(17) . . ? Cl3 Cl7 Cl10 116.1(32) . . ? Cl3 Cl7 Cl1 126.4(32) . . ? Cl10 Cl7 Cl1 117.2(32) . . ? Cl3 Cl7 Cl15 81.1(33) . . ? Cl10 Cl7 Cl15 118.8(37) . . ? Cl1 Cl7 Cl15 69.5(30) . . ? Cl3 Cl7 Cl6 30.7(17) . . ? Cl10 Cl7 Cl6 146.3(28) . . ? Cl1 Cl7 Cl6 96.5(23) . . ? Cl15 Cl7 Cl6 72.4(28) . . ? Cl3 Cl7 Cl11 91.7(24) . . ? Cl10 Cl7 Cl11 151.2(30) . . ? Cl1 Cl7 Cl11 37.0(20) . . ? Cl15 Cl7 Cl11 70.5(28) . . ? Cl6 Cl7 Cl11 61.0(15) . . ? C31 Cl8 Cl15 115.4(91) . . ? C31 Cl8 Cl16 134.4(84) . . ? Cl15 Cl8 Cl16 109.8(46) . . ? Cl7 Cl10 Cl3 31.5(18) . . ? Cl7 Cl10 Cl1 32.7(19) . . ? Cl3 Cl10 Cl1 64.1(13) . . ? Cl1 Cl11 Cl7 37.4(17) . . ? Cl1 Cl11 Cl6 94.5(23) . . ? Cl7 Cl11 Cl6 58.6(15) . . ? Cl2 Cl13 Cl15 168.0(58) . . ? Cl5 Cl14 C30 106.5(45) . . ? Cl5 Cl14 Cl2 107.9(43) . . ? C30 Cl14 Cl2 118.0(49) . . ? Cl8 Cl15 Cl13 105.6(65) . . ? Cl8 Cl15 C31 19.4(28) . . ? Cl13 Cl15 C31 124.5(66) . . ? Cl8 Cl15 Cl1 111.9(57) . . ? Cl13 Cl15 Cl1 103.7(51) . . ? C31 Cl15 Cl1 107.4(50) . . ? Cl8 Cl15 Cl7 114.0(56) . . ? Cl13 Cl15 Cl7 132.6(59) . . ? C31 Cl15 Cl7 98.4(46) . . ? Cl1 Cl15 Cl7 37.9(20) . . ? Cl8 Cl15 Cl3 131.2(56) . . ? Cl13 Cl15 Cl3 122.8(56) . . ? C31 Cl15 Cl3 111.9(47) . . ? Cl1 Cl15 Cl3 64.2(28) . . ? Cl7 Cl15 Cl3 32.4(17) . . ? _refine_diff_density_max 1.959 _refine_diff_density_min -1.899 _refine_diff_density_rms 0.213 data_MM9733 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C29 H48 N8 O4 P2 Cl6 Pt' _chemical_formula_weight 1042.48 _chemical_melting_point ? _chemical_compound_source ? 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' 'P' 'P' 0.1023 0.0942 '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' _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 14.072(3) _cell_length_b 17.826(3) _cell_length_c 17.462(4) _cell_angle_alpha 90.00 _cell_angle_beta 104.024(15) _cell_angle_gamma 90.00 _cell_volume 4249.8(14) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 24 _cell_measurement_theta_min 4.78 _cell_measurement_theta_max 12.53 _exptl_crystal_description blocks _exptl_crystal_colour Brown _exptl_crystal_size_max 0.73 _exptl_crystal_size_mid 0.73 _exptl_crystal_size_min 0.63 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.629 _exptl_crystal_density_method ? _exptl_crystal_F_000 2080 _exptl_absorpt_coefficient_mu 3.797 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 10.48 _diffrn_reflns_number 7778 _diffrn_reflns_av_R_equivalents 0.0412 _diffrn_reflns_av_sigmaI/netI 0.0742 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7454 _reflns_number_observed 5309 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 3 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+3.7477P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7451 _refine_ls_number_parameters 464 _refine_ls_number_restraints 33 _refine_ls_R_factor_all 0.0874 _refine_ls_R_factor_obs 0.0539 _refine_ls_wR_factor_all 0.1416 _refine_ls_wR_factor_obs 0.1226 _refine_ls_goodness_of_fit_all 1.029 _refine_ls_goodness_of_fit_obs 1.072 _refine_ls_restrained_S_all 1.033 _refine_ls_restrained_S_obs 1.070 _refine_ls_shift/esd_max -0.035 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pt Pt 0.34597(3) 0.23649(2) 0.95958(2) 0.03136(12) Uani 1 d . . P1 P 0.2795(2) 0.1531(2) 1.03100(15) 0.0443(6) Uani 1 d . . P2 P 0.4371(3) 0.2995(2) 1.0648(2) 0.0663(10) Uani 1 d . . N1 N 0.4200(7) 0.4091(5) 0.8109(5) 0.041(2) Uani 1 d . . H1A H 0.3905(7) 0.4500(5) 0.7856(5) 0.049 Uiso 1 calc R . C2 C 0.5122(7) 0.3912(5) 0.8059(5) 0.035(2) Uani 1 d . . C3 C 0.5521(7) 0.3275(5) 0.8369(5) 0.035(2) Uani 1 d . . H3A H 0.6151(7) 0.3145(5) 0.8320(5) 0.042 Uiso 1 calc R . C4 C 0.5015(7) 0.2783(5) 0.8778(5) 0.033(2) Uani 1 d . . O4 O 0.5381(5) 0.2180(4) 0.9090(4) 0.041(2) Uani 1 d . . N5 N 0.4120(6) 0.3009(4) 0.8870(4) 0.0285(15) Uani 1 d . . C6 C 0.3704(8) 0.3651(5) 0.8545(6) 0.037(2) Uani 1 d . . O6 O 0.2888(6) 0.3863(4) 0.8634(5) 0.051(2) Uani 1 d . . C7 C 0.5676(7) 0.4469(6) 0.7671(6) 0.040(2) Uani 1 d . . O7 O 0.5244(6) 0.5041(4) 0.7399(5) 0.052(2) Uani 1 d . . O8 O 0.6524(7) 0.4293(5) 0.7672(7) 0.075(3) Uani 1 d . . N9 N 0.2575(5) 0.1907(4) 0.8554(4) 0.0250(14) Uani 1 d . . C10 C 0.2877(7) 0.1318(5) 0.8188(5) 0.033(2) Uani 1 d . . N10 N 0.3827(6) 0.1102(5) 0.8431(5) 0.041(2) Uani 1 d . . H10A H 0.4237(6) 0.1350(5) 0.8826(5) 0.049 Uiso 1 calc R . H10B H 0.4048(6) 0.0712(5) 0.8197(5) 0.049 Uiso 1 calc R . C11 C 0.2230(7) 0.0923(6) 0.7581(5) 0.039(2) Uani 1 d . . H11A H 0.2445(7) 0.0503(6) 0.7343(5) 0.046 Uiso 1 calc R . C12 C 0.1291(8) 0.1161(7) 0.7350(6) 0.051(3) Uani 1 d . . H12A H 0.0847(8) 0.0893(7) 0.6956(6) 0.061 Uiso 1 calc R . C13 C 0.0973(7) 0.1783(6) 0.7676(6) 0.041(2) Uani 1 d . . H13A H 0.0323(7) 0.1949(6) 0.7500(6) 0.049 Uiso 1 calc R . C14 C 0.1634(7) 0.2166(6) 0.8274(5) 0.038(2) Uani 1 d . . N14 N 0.1366(6) 0.2772(5) 0.8658(6) 0.049(2) Uani 1 d . . H14A H 0.1798(6) 0.2978(5) 0.9070(6) 0.059 Uiso 1 calc R . H14B H 0.0758(6) 0.2963(5) 0.8499(6) 0.059 Uiso 1 calc R . C15 C 0.3635(12) 0.0787(12) 1.0776(11) 0.111(8) Uani 1 d . . H15A H 0.4235(12) 0.1023(12) 1.1086(11) 0.133 Uiso 1 calc R . H15B H 0.3333(12) 0.0518(12) 1.1147(11) 0.133 Uiso 1 calc R . C16 C 0.3908(20) 0.0242(15) 1.0254(16) 0.184(17) Uani 1 d . . H16A H 0.4352(20) -0.0123(15) 1.0563(16) 0.276 Uiso 1 calc R . H16B H 0.4229(20) 0.0495(15) 0.9894(16) 0.276 Uiso 1 calc R . H16C H 0.3325(20) -0.0011(15) 0.9955(16) 0.276 Uiso 1 calc R . C17 C 0.2302(16) 0.1902(11) 1.1121(9) 0.107(8) Uani 1 d . . H17A H 0.2121(16) 0.1483(11) 1.1420(9) 0.128 Uiso 1 calc R . H17B H 0.2811(16) 0.2195(11) 1.1480(9) 0.128 Uiso 1 calc R . C18 C 0.1401(20) 0.2400(12) 1.0809(15) 0.155(12) Uani 1 d . . H18A H 0.1160(20) 0.2586(12) 1.1249(15) 0.232 Uiso 1 calc R . H18B H 0.0892(20) 0.2109(12) 1.0461(15) 0.232 Uiso 1 calc R . H18C H 0.1581(20) 0.2821(12) 1.0521(15) 0.232 Uiso 1 calc R . C19 C 0.1766(7) 0.1020(6) 0.9710(6) 0.041(2) Uani 1 d . . H19A H 0.1267(7) 0.1384(6) 0.9456(6) 0.049 Uiso 1 calc R . H19B H 0.1989(7) 0.0759(6) 0.9291(6) 0.049 Uiso 1 calc R . C20 C 0.1286(9) 0.0446(7) 1.0147(7) 0.058(3) Uani 1 d . . H20A H 0.0747(9) 0.0204(7) 0.9776(7) 0.087 Uiso 1 calc R . H20B H 0.1041(9) 0.0697(7) 1.0553(7) 0.087 Uiso 1 calc R . H20C H 0.1766(9) 0.0071(7) 1.0388(7) 0.087 Uiso 1 calc R . C21 C 0.5110(15) 0.2460(13) 1.1423(8) 0.121(10) Uani 1 d . . H21A H 0.5466(15) 0.2799(13) 1.1836(8) 0.145 Uiso 1 calc R . H21B H 0.4689(15) 0.2139(13) 1.1656(8) 0.145 Uiso 1 calc R . C22 C 0.5846(16) 0.1969(15) 1.1129(13) 0.156(13) Uani 1 d . . H22A H 0.6236(16) 0.1685(15) 1.1567(13) 0.234 Uiso 1 calc R . H22B H 0.6271(16) 0.2287(15) 1.0907(13) 0.234 Uiso 1 calc R . H22C H 0.5494(16) 0.1627(15) 1.0728(13) 0.234 Uiso 1 calc R . C23 C 0.5257(12) 0.3635(9) 1.0377(7) 0.081(5) Uani 1 d . . H23A H 0.5709(12) 0.3341(9) 1.0149(7) 0.098 Uiso 1 calc R . H23B H 0.4905(12) 0.3980(9) 0.9969(7) 0.098 Uiso 1 calc R . C24 C 0.5857(16) 0.4097(12) 1.1074(9) 0.129(10) Uani 1 d . . H24A H 0.6308(16) 0.4421(12) 1.0889(9) 0.193 Uiso 1 calc R . H24B H 0.6222(16) 0.3760(12) 1.1475(9) 0.193 Uiso 1 calc R . H24C H 0.5417(16) 0.4400(12) 1.1296(9) 0.193 Uiso 1 calc R . C25 C 0.3653(19) 0.3590(14) 1.1132(12) 0.145(13) Uani 1 d . . H25A H 0.3195(19) 0.3274(14) 1.1332(12) 0.173 Uiso 1 calc R . H25B H 0.4093(19) 0.3829(14) 1.1588(12) 0.173 Uiso 1 calc R . C26 C 0.3078(25) 0.4192(15) 1.0614(16) 0.184(16) Uani 1 d . . H26A H 0.2715(25) 0.4485(15) 1.0915(16) 0.276 Uiso 1 calc R . H26B H 0.2624(25) 0.3962(15) 1.0168(16) 0.276 Uiso 1 calc R . H26C H 0.3524(25) 0.4518(15) 1.0424(16) 0.276 Uiso 1 calc R . N31 N 0.2539(6) 0.5384(5) 0.7119(5) 0.041(2) Uani 1 d . . C32 C 0.1604(8) 0.5235(7) 0.7075(6) 0.049(3) Uani 1 d . . N32 N 0.1407(8) 0.4591(8) 0.7419(8) 0.086(4) Uani 1 d . . H32A H 0.1900(8) 0.4289(8) 0.7663(8) 0.103 Uiso 1 calc R . H32B H 0.0784(8) 0.4466(8) 0.7405(8) 0.103 Uiso 1 calc R . C33 C 0.0834(8) 0.5699(8) 0.6670(8) 0.060(3) Uani 1 d . . H33A H 0.0180(8) 0.5596(8) 0.6673(8) 0.072 Uiso 1 calc R . C34 C 0.1073(10) 0.6304(7) 0.6272(8) 0.065(3) Uani 1 d . . H34A H 0.0575(10) 0.6620(7) 0.5990(8) 0.077 Uiso 1 calc R . C35 C 0.2037(9) 0.6455(7) 0.6281(7) 0.057(3) Uani 1 d . . H35A H 0.2205(9) 0.6860(7) 0.5995(7) 0.068 Uiso 1 calc R . C36 C 0.2747(8) 0.5991(6) 0.6726(6) 0.042(2) Uani 1 d . . N36 N 0.3726(7) 0.6122(6) 0.6813(6) 0.055(2) Uani 1 d . . H36A H 0.4171(7) 0.5814(6) 0.7114(6) 0.066 Uiso 1 calc R . H36B H 0.3924(7) 0.6516(6) 0.6569(6) 0.066 Uiso 1 calc R . C40 C 0.8392(10) 0.1235(8) 1.2342(11) 0.081(5) Uani 1 d . . H40A H 0.7744(10) 0.1013(8) 1.2332(11) 0.098 Uiso 1 calc R . Cl1 Cl 0.8695(5) 0.1018(4) 1.1464(4) 0.141(2) Uani 1 d . . Cl2 Cl 0.8344(4) 0.2172(3) 1.2516(5) 0.135(2) Uani 1 d . . Cl3 Cl 0.9290(4) 0.0812(3) 1.3135(4) 0.105(2) Uani 1 d . . C50 C -0.1161(34) 0.3793(27) 1.0277(26) 0.228(13) Uani 1 d U . Cl4 Cl -0.2345(14) 0.3652(12) 0.9641(11) 0.145(6) Uiso 0.45 d PU . Cl5 Cl -0.2400(17) 0.4107(14) 0.9605(14) 0.156(8) Uiso 0.38 d PU . Cl6 Cl -0.1385(17) 0.4158(15) 1.1138(14) 0.142(7) Uiso 0.35 d PU . Cl7 Cl -0.0358(18) 0.3312(13) 1.0211(13) 0.151(7) Uiso 0.35 d PU . Cl8 Cl -0.1441(20) 0.4566(15) 1.0763(17) 0.164(8) Uiso 0.35 d PU . Cl9 Cl -0.2266(22) 0.3057(17) 1.0093(18) 0.154(9) Uiso 0.28 d PU . Cl10 Cl -0.1429(25) 0.3502(20) 1.1184(20) 0.153(10) Uiso 0.25 d PU . Cl11 Cl -0.0661(29) 0.4728(22) 1.0358(22) 0.154(11) Uiso 0.22 d PU . Cl12 Cl -0.0194(34) 0.4197(26) 1.0189(26) 0.162(12) Uiso 0.20 d PU . Cl13 Cl -0.1269(40) 0.2969(31) 1.0681(32) 0.167(14) Uiso 0.17 d PU . 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 Pt 0.0383(2) 0.0337(2) 0.0235(2) -0.00141(15) 0.01020(11) -0.0077(2) P1 0.049(2) 0.055(2) 0.0276(12) 0.0045(10) 0.0077(11) -0.0189(12) P2 0.088(2) 0.084(2) 0.0288(13) -0.0119(14) 0.0178(14) -0.051(2) N1 0.049(5) 0.042(5) 0.034(4) 0.004(3) 0.014(4) -0.005(4) C2 0.032(5) 0.039(5) 0.033(5) -0.005(4) 0.009(4) -0.006(4) C3 0.035(5) 0.033(5) 0.038(5) -0.008(4) 0.010(4) -0.009(4) C4 0.036(5) 0.032(6) 0.031(4) -0.005(3) 0.008(4) -0.009(4) O4 0.044(4) 0.033(4) 0.049(4) 0.008(3) 0.015(3) 0.001(3) N5 0.040(4) 0.024(4) 0.022(3) 0.000(3) 0.010(3) -0.003(3) C6 0.044(6) 0.038(5) 0.036(5) 0.000(4) 0.019(4) 0.002(4) O6 0.053(5) 0.040(4) 0.071(5) 0.017(3) 0.038(4) 0.011(3) C7 0.036(5) 0.046(6) 0.044(5) -0.006(4) 0.020(4) -0.010(4) O7 0.051(5) 0.049(5) 0.056(5) 0.020(4) 0.014(4) -0.005(4) O8 0.057(6) 0.060(6) 0.126(9) 0.000(5) 0.055(6) -0.004(4) N9 0.020(3) 0.030(4) 0.025(3) 0.006(3) 0.006(3) 0.008(3) C10 0.034(5) 0.044(5) 0.023(4) -0.004(4) 0.010(4) -0.010(4) N10 0.039(5) 0.040(5) 0.042(5) -0.005(4) 0.008(4) 0.006(4) C11 0.045(6) 0.042(5) 0.028(4) -0.011(4) 0.007(4) -0.011(4) C12 0.050(7) 0.065(7) 0.032(5) -0.002(5) -0.001(5) -0.014(5) C13 0.022(4) 0.054(6) 0.044(5) 0.010(4) 0.002(4) 0.002(4) C14 0.033(5) 0.053(6) 0.029(4) 0.011(4) 0.011(4) 0.002(4) N14 0.035(4) 0.051(6) 0.065(6) -0.001(4) 0.019(4) 0.012(4) C15 0.062(9) 0.152(18) 0.102(13) 0.087(13) -0.012(9) -0.040(11) C16 0.201(28) 0.200(27) 0.207(28) 0.138(23) 0.158(25) 0.142(24) C17 0.155(18) 0.125(15) 0.065(9) -0.051(10) 0.077(11) -0.093(14) C18 0.202(26) 0.128(18) 0.193(25) -0.086(18) 0.162(24) -0.042(18) C19 0.040(5) 0.047(6) 0.032(5) 0.006(4) 0.003(4) -0.013(4) C20 0.056(7) 0.064(8) 0.052(7) 0.003(5) 0.009(5) -0.025(6) C21 0.111(14) 0.186(23) 0.042(7) 0.036(10) -0.027(8) -0.098(16) C22 0.098(15) 0.218(29) 0.114(17) 0.110(19) -0.047(14) -0.055(17) C23 0.113(12) 0.092(10) 0.047(7) -0.034(7) 0.034(8) -0.066(10) C24 0.170(19) 0.162(18) 0.073(10) -0.068(11) 0.065(12) -0.134(17) C25 0.198(25) 0.171(21) 0.107(15) -0.107(15) 0.121(17) -0.138(20) C26 0.313(44) 0.142(22) 0.172(26) -0.056(19) 0.204(31) -0.039(25) N31 0.026(4) 0.052(5) 0.043(5) -0.002(4) 0.003(3) 0.001(3) C32 0.042(6) 0.062(7) 0.041(6) -0.002(5) 0.006(5) -0.003(5) N32 0.036(6) 0.126(11) 0.091(9) 0.046(8) 0.006(6) -0.013(6) C33 0.022(5) 0.086(9) 0.070(8) -0.015(7) 0.007(5) 0.008(5) C34 0.058(8) 0.051(7) 0.078(9) -0.007(6) 0.003(7) 0.018(6) C35 0.052(7) 0.051(7) 0.060(7) 0.001(5) 0.000(6) -0.004(5) C36 0.041(5) 0.038(5) 0.045(6) -0.006(4) 0.009(4) 0.007(4) N36 0.049(6) 0.053(6) 0.065(6) 0.019(5) 0.015(5) -0.001(4) C40 0.049(7) 0.060(8) 0.144(15) -0.034(9) 0.041(9) -0.013(6) Cl1 0.128(5) 0.185(7) 0.126(5) -0.025(4) 0.061(4) 0.013(5) Cl2 0.086(3) 0.071(3) 0.241(8) -0.054(4) 0.029(4) -0.011(2) Cl3 0.076(3) 0.106(4) 0.139(4) -0.011(3) 0.036(3) -0.010(2) C50 0.219(21) 0.236(21) 0.212(20) -0.014(18) 0.018(18) 0.016(19) _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 Pt N5 2.089(7) . ? Pt N9 2.104(7) . ? Pt P2 2.267(3) . ? Pt P1 2.282(3) . ? P1 C19 1.813(10) . ? P1 C15 1.83(2) . ? P1 C17 1.844(14) . ? P2 C21 1.77(2) . ? P2 C25 1.81(2) . ? P2 C23 1.835(13) . ? N1 C2 1.360(13) . ? N1 C6 1.393(12) . ? C2 C3 1.323(14) . ? C2 C7 1.520(13) . ? C3 C4 1.425(12) . ? C4 O4 1.258(11) . ? C4 N5 1.368(12) . ? N5 C6 1.347(12) . ? C6 O6 1.253(12) . ? C7 O7 1.223(13) . ? C7 O8 1.234(13) . ? N9 C10 1.351(11) . ? N9 C14 1.375(11) . ? C10 N10 1.357(13) . ? C10 C11 1.407(12) . ? C11 C12 1.35(2) . ? C12 C13 1.37(2) . ? C13 C14 1.397(14) . ? C14 N14 1.372(13) . ? C15 C16 1.45(3) . ? C17 C18 1.54(3) . ? C19 C20 1.528(14) . ? C21 C22 1.54(3) . ? C23 C24 1.54(2) . ? C25 C26 1.51(4) . ? N31 C32 1.327(14) . ? N31 C36 1.349(14) . ? C32 N32 1.35(2) . ? C32 C33 1.41(2) . ? C33 C34 1.37(2) . ? C34 C35 1.38(2) . ? C35 C36 1.38(2) . ? C36 N36 1.369(14) . ? C40 Cl2 1.704(14) . ? C40 Cl1 1.73(2) . ? C40 Cl3 1.80(2) . ? C50 Cl7 1.45(5) . ? C50 Cl12 1.58(6) . ? C50 Cl13 1.65(6) . ? C50 Cl8 1.71(5) . ? C50 Cl6 1.74(5) . ? C50 Cl4 1.78(4) . ? C50 Cl10 1.79(5) . ? C50 Cl11 1.80(6) . ? C50 Cl5 1.93(5) . ? C50 Cl9 2.00(5) . ? Cl4 Cl5 0.82(3) . ? Cl4 Cl9 1.31(3) . ? Cl4 Cl13 2.40(6) . ? Cl5 Cl9 2.05(4) . ? Cl5 Cl8 2.29(3) . ? Cl6 Cl8 0.97(3) . ? Cl6 Cl10 1.17(3) . ? Cl6 Cl11 2.15(4) . ? Cl6 Cl13 2.29(6) . ? Cl7 Cl12 1.60(5) . ? Cl7 Cl13 1.79(6) . ? Cl8 Cl11 1.47(4) . ? Cl8 Cl10 2.03(4) . ? Cl8 Cl12 2.32(5) . ? Cl9 Cl13 1.53(6) . ? Cl9 Cl10 2.13(4) . ? Cl10 Cl13 1.35(6) . ? Cl11 Cl12 1.23(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 N5 Pt N9 86.9(3) . . ? N5 Pt P2 88.4(2) . . ? N9 Pt P2 173.1(2) . . ? N5 Pt P1 172.7(2) . . ? N9 Pt P1 89.1(2) . . ? P2 Pt P1 96.10(10) . . ? C19 P1 C15 103.4(7) . . ? C19 P1 C17 103.2(6) . . ? C15 P1 C17 103.9(10) . . ? C19 P1 Pt 112.8(3) . . ? C15 P1 Pt 114.1(5) . . ? C17 P1 Pt 117.8(5) . . ? C21 P2 C25 104.4(12) . . ? C21 P2 C23 102.8(8) . . ? C25 P2 C23 104.4(8) . . ? C21 P2 Pt 117.7(7) . . ? C25 P2 Pt 113.5(7) . . ? C23 P2 Pt 112.7(4) . . ? C2 N1 C6 121.0(9) . . ? C3 C2 N1 119.5(9) . . ? C3 C2 C7 122.0(9) . . ? N1 C2 C7 118.4(9) . . ? C2 C3 C4 121.3(9) . . ? O4 C4 N5 119.5(8) . . ? O4 C4 C3 122.8(9) . . ? N5 C4 C3 117.6(8) . . ? C6 N5 C4 121.3(7) . . ? C6 N5 Pt 120.7(6) . . ? C4 N5 Pt 117.9(6) . . ? O6 C6 N5 121.5(8) . . ? O6 C6 N1 119.6(9) . . ? N5 C6 N1 118.9(9) . . ? O7 C7 O8 127.0(10) . . ? O7 C7 C2 117.2(9) . . ? O8 C7 C2 115.8(10) . . ? C10 N9 C14 118.6(8) . . ? C10 N9 Pt 121.5(6) . . ? C14 N9 Pt 119.6(6) . . ? N9 C10 N10 118.2(8) . . ? N9 C10 C11 121.7(9) . . ? N10 C10 C11 120.1(9) . . ? C12 C11 C10 118.3(10) . . ? C11 C12 C13 121.6(10) . . ? C12 C13 C14 118.8(9) . . ? N14 C14 N9 116.4(9) . . ? N14 C14 C13 122.6(9) . . ? N9 C14 C13 120.7(9) . . ? C16 C15 P1 116.6(14) . . ? C18 C17 P1 111.6(13) . . ? C20 C19 P1 115.8(7) . . ? C22 C21 P2 111.7(11) . . ? C24 C23 P2 113.9(9) . . ? C26 C25 P2 114.6(13) . . ? C32 N31 C36 117.7(9) . . ? N31 C32 N32 116.8(11) . . ? N31 C32 C33 122.8(11) . . ? N32 C32 C33 120.3(11) . . ? C34 C33 C32 117.6(11) . . ? C33 C34 C35 120.7(12) . . ? C34 C35 C36 117.6(12) . . ? N31 C36 N36 114.6(9) . . ? N31 C36 C35 123.4(10) . . ? N36 C36 C35 122.0(10) . . ? Cl2 C40 Cl1 113.9(11) . . ? Cl2 C40 Cl3 108.9(9) . . ? Cl1 C40 Cl3 108.1(8) . . ? Cl7 C50 Cl12 63.6(28) . . ? Cl7 C50 Cl13 70.2(30) . . ? Cl12 C50 Cl13 128.2(41) . . ? Cl7 C50 Cl8 142.7(34) . . ? Cl12 C50 Cl8 89.3(31) . . ? Cl13 C50 Cl8 116.6(37) . . ? Cl7 C50 Cl6 127.0(31) . . ? Cl12 C50 Cl6 104.8(32) . . ? Cl13 C50 Cl6 84.8(31) . . ? Cl8 C50 Cl6 32.6(13) . . ? Cl7 C50 Cl4 119.8(32) . . ? Cl12 C50 Cl4 134.5(36) . . ? Cl13 C50 Cl4 88.4(32) . . ? Cl8 C50 Cl4 97.4(26) . . ? Cl6 C50 Cl4 104.7(27) . . ? Cl7 C50 Cl10 103.6(31) . . ? Cl12 C50 Cl10 126.1(33) . . ? Cl13 C50 Cl10 45.9(24) . . ? Cl8 C50 Cl10 70.9(23) . . ? Cl6 C50 Cl10 38.9(15) . . ? Cl4 C50 Cl10 98.3(28) . . ? Cl7 C50 Cl11 104.9(34) . . ? Cl12 C50 Cl11 41.9(22) . . ? Cl13 C50 Cl11 149.8(37) . . ? Cl8 C50 Cl11 49.4(19) . . ? Cl6 C50 Cl11 74.6(24) . . ? Cl4 C50 Cl11 117.9(29) . . ? Cl10 C50 Cl11 111.1(30) . . ? Cl7 C50 Cl5 137.0(32) . . ? Cl12 C50 Cl5 118.7(34) . . ? Cl13 C50 Cl5 110.7(35) . . ? Cl8 C50 Cl5 77.6(22) . . ? Cl6 C50 Cl5 95.2(25) . . ? Cl4 C50 Cl5 24.9(10) . . ? Cl10 C50 Cl5 105.5(28) . . ? Cl11 C50 Cl5 93.3(26) . . ? Cl7 C50 Cl9 101.0(30) . . ? Cl12 C50 Cl9 159.8(38) . . ? Cl13 C50 Cl9 48.5(25) . . ? Cl8 C50 Cl9 110.1(29) . . ? Cl6 C50 Cl9 95.0(26) . . ? Cl4 C50 Cl9 40.0(14) . . ? Cl10 C50 Cl9 68.3(23) . . ? Cl11 C50 Cl9 153.3(32) . . ? Cl5 C50 Cl9 62.7(18) . . ? Cl5 Cl4 Cl9 147.6(34) . . ? Cl5 Cl4 C50 88.0(29) . . ? Cl9 Cl4 C50 78.9(23) . . ? Cl5 Cl4 Cl13 126.5(30) . . ? Cl9 Cl4 Cl13 35.5(19) . . ? C50 Cl4 Cl13 43.6(20) . . ? Cl4 Cl5 C50 67.1(27) . . ? Cl4 Cl5 Cl9 20.1(22) . . ? C50 Cl5 Cl9 60.2(18) . . ? Cl4 Cl5 Cl8 105.2(28) . . ? C50 Cl5 Cl8 46.9(16) . . ? Cl9 Cl5 Cl8 89.1(14) . . ? Cl8 Cl6 Cl10 142.7(37) . . ? Cl8 Cl6 C50 72.4(26) . . ? Cl10 Cl6 C50 73.1(26) . . ? Cl8 Cl6 Cl11 35.7(23) . . ? Cl10 Cl6 Cl11 123.7(26) . . ? C50 Cl6 Cl11 54.1(20) . . ? Cl8 Cl6 Cl13 117.5(28) . . ? Cl10 Cl6 Cl13 27.1(23) . . ? C50 Cl6 Cl13 46.1(20) . . ? Cl11 Cl6 Cl13 97.6(19) . . ? C50 Cl7 Cl12 62.3(25) . . ? C50 Cl7 Cl13 60.4(26) . . ? Cl12 Cl7 Cl13 118.2(29) . . ? Cl6 Cl8 Cl11 121.7(34) . . ? Cl6 Cl8 C50 75.0(27) . . ? Cl11 Cl8 C50 68.4(25) . . ? Cl6 Cl8 Cl10 20.5(21) . . ? Cl11 Cl8 Cl10 114.5(24) . . ? C50 Cl8 Cl10 56.4(19) . . ? Cl6 Cl8 Cl5 105.2(27) . . ? Cl11 Cl8 Cl5 89.7(21) . . ? C50 Cl8 Cl5 55.5(17) . . ? Cl10 Cl8 Cl5 86.4(15) . . ? Cl6 Cl8 Cl12 97.7(27) . . ? Cl11 Cl8 Cl12 27.9(19) . . ? C50 Cl8 Cl12 43.0(19) . . ? Cl10 Cl8 Cl12 87.2(18) . . ? Cl5 Cl8 Cl12 82.1(15) . . ? Cl4 Cl9 Cl13 114.7(31) . . ? Cl4 Cl9 C50 61.0(19) . . ? Cl13 Cl9 C50 53.9(24) . . ? Cl4 Cl9 Cl5 12.3(13) . . ? Cl13 Cl9 Cl5 110.5(28) . . ? C50 Cl9 Cl5 57.1(16) . . ? Cl4 Cl9 Cl10 100.7(21) . . ? Cl13 Cl9 Cl10 39.0(22) . . ? C50 Cl9 Cl10 51.2(17) . . ? Cl5 Cl9 Cl10 90.4(16) . . ? Cl6 Cl10 Cl13 129.6(40) . . ? Cl6 Cl10 C50 68.0(25) . . ? Cl13 Cl10 C50 61.6(29) . . ? Cl6 Cl10 Cl8 16.8(17) . . ? Cl13 Cl10 Cl8 114.2(32) . . ? C50 Cl10 Cl8 52.8(19) . . ? Cl6 Cl10 Cl9 109.6(27) . . ? Cl13 Cl10 Cl9 45.6(27) . . ? C50 Cl10 Cl9 60.5(19) . . ? Cl8 Cl10 Cl9 94.0(17) . . ? Cl12 Cl11 Cl8 118.0(39) . . ? Cl12 Cl11 C50 59.3(30) . . ? Cl8 Cl11 C50 62.2(23) . . ? Cl12 Cl11 Cl6 98.7(33) . . ? Cl8 Cl11 Cl6 22.6(14) . . ? C50 Cl11 Cl6 51.3(19) . . ? Cl11 Cl12 C50 78.7(37) . . ? Cl11 Cl12 Cl7 131.8(44) . . ? C50 Cl12 Cl7 54.1(23) . . ? Cl11 Cl12 Cl8 34.1(25) . . ? C50 Cl12 Cl8 47.7(22) . . ? Cl7 Cl12 Cl8 98.1(25) . . ? Cl10 Cl13 Cl9 95.3(38) . . ? Cl10 Cl13 C50 72.4(33) . . ? Cl9 Cl13 C50 77.7(32) . . ? Cl10 Cl13 Cl7 108.0(38) . . ? Cl9 Cl13 Cl7 107.4(34) . . ? C50 Cl13 Cl7 49.4(23) . . ? Cl10 Cl13 Cl6 23.3(20) . . ? Cl9 Cl13 Cl6 90.4(29) . . ? C50 Cl13 Cl6 49.2(22) . . ? Cl7 Cl13 Cl6 87.9(24) . . ? Cl10 Cl13 Cl4 87.7(31) . . ? Cl9 Cl13 Cl4 29.8(17) . . ? C50 Cl13 Cl4 48.0(22) . . ? Cl7 Cl13 Cl4 82.5(22) . . ? Cl6 Cl13 Cl4 73.0(18) . . ? _refine_diff_density_max 1.341 _refine_diff_density_min -1.049 _refine_diff_density_rms 0.155 data_MM9823 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C39 H40 N4 P2 Pt O7 S2 F6' _chemical_formula_weight 1111.90 _chemical_melting_point ? _chemical_compound_source ? 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' 'H' 'H' 0.0000 0.0000 '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' 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.2955 0.4335 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.8544(6) _cell_length_b 28.854(2) _cell_length_c 13.1970(10) _cell_angle_alpha 90.00 _cell_angle_beta 94.226(5) _cell_angle_gamma 90.00 _cell_volume 4501.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 26 _cell_measurement_theta_min 11.30 _cell_measurement_theta_max 25.02 _exptl_crystal_description prisms _exptl_crystal_colour Clear _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.641 _exptl_crystal_density_method ? _exptl_crystal_F_000 2208 _exptl_absorpt_coefficient_mu 8.036 _exptl_absorpt_correction_type Ellipsoidal _exptl_absorpt_correction_T_min 0.0857 _exptl_absorpt_correction_T_max 0.2136 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7047 _diffrn_reflns_av_R_equivalents 0.0840 _diffrn_reflns_av_sigmaI/netI 0.0551 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 59.99 _reflns_number_total 6688 _reflns_number_observed 5495 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 333 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+3.7023P] 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 ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00005(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 6355 _refine_ls_number_parameters 554 _refine_ls_number_restraints 243 _refine_ls_R_factor_all 0.0640 _refine_ls_R_factor_obs 0.0509 _refine_ls_wR_factor_all 0.1354 _refine_ls_wR_factor_obs 0.1241 _refine_ls_goodness_of_fit_all 1.040 _refine_ls_goodness_of_fit_obs 1.076 _refine_ls_restrained_S_all 1.097 _refine_ls_restrained_S_obs 1.125 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pt Pt 0.13829(2) 0.117918(10) 0.20327(2) 0.04611(14) Uani 1 d . . P1 P 0.0197(2) 0.17981(8) 0.1965(2) 0.0585(5) Uani 1 d . . P2 P 0.2555(2) 0.15428(7) 0.32131(14) 0.0496(4) Uani 1 d . . N1 N 0.2446(5) 0.0590(2) 0.2057(5) 0.0506(14) Uani 1 d . . C2 C 0.2420(8) 0.0252(3) 0.2753(7) 0.061(2) Uani 1 d . . N2 N 0.1697(7) 0.0268(3) 0.3462(7) 0.073(2) Uani 1 d . . H2A H 0.1213(7) 0.0507(3) 0.3485(7) 0.087 Uiso 1 calc R . H2B H 0.1686(7) 0.0039(3) 0.3925(7) 0.087 Uiso 1 calc R . C3 C 0.3174(10) -0.0131(4) 0.2721(10) 0.081(3) Uani 1 d . . H3A H 0.3173(10) -0.0365(4) 0.3206(10) 0.098 Uiso 1 calc R . C4 C 0.3892(12) -0.0148(5) 0.1974(13) 0.104(5) Uani 1 d . . H4A H 0.4376(12) -0.0400(5) 0.1940(13) 0.125 Uiso 1 calc R . C5 C 0.3925(12) 0.0200(5) 0.1258(10) 0.102(4) Uani 1 d . . H5A H 0.4432(12) 0.0191(5) 0.0753(10) 0.123 Uiso 1 calc R . C6 C 0.3183(9) 0.0556(4) 0.1325(8) 0.074(3) Uani 1 d . . H6A H 0.3182(9) 0.0790(4) 0.0840(8) 0.089 Uiso 1 calc R . N7 N 0.0390(7) 0.0840(3) 0.0879(6) 0.064(2) Uani 1 d . . C8 C -0.0523(8) 0.0572(4) 0.1035(9) 0.072(2) Uani 1 d . . N8 N -0.0793(8) 0.0500(4) 0.1975(8) 0.092(3) Uani 1 d . . H8A H -0.0374(8) 0.0628(4) 0.2499(8) 0.110 Uiso 1 calc R . H8B H -0.1395(8) 0.0324(4) 0.2092(8) 0.110 Uiso 1 calc R . C9 C -0.1181(10) 0.0396(4) 0.0180(11) 0.089(3) Uani 1 d . . H9A H -0.1833(10) 0.0226(4) 0.0270(11) 0.107 Uiso 1 calc R . C10 C -0.0866(14) 0.0472(5) -0.0738(12) 0.110(5) Uani 1 d . . H10A H -0.1307(14) 0.0354(5) -0.1291(12) 0.132 Uiso 1 calc R . C11 C 0.0094(13) 0.0720(5) -0.0914(9) 0.100(4) Uani 1 d . . H11A H 0.0315(13) 0.0764(5) -0.1569(9) 0.120 Uiso 1 calc R . C12 C 0.0701(10) 0.0896(4) -0.0096(7) 0.076(3) Uani 1 d . . H12A H 0.1355(10) 0.1062(4) -0.0197(7) 0.091 Uiso 1 calc R . C13 C -0.0061(9) 0.2023(4) 0.3211(8) 0.074(3) Uani 1 d . . H13A H -0.0603(9) 0.2275(4) 0.3128(8) 0.089 Uiso 1 calc R . H13B H -0.0400(9) 0.1781(4) 0.3596(8) 0.089 Uiso 1 calc R . C14 C 0.1005(11) 0.2201(4) 0.3824(8) 0.082(3) Uani 1 d . . H14A H 0.1398(11) 0.2413(4) 0.3400(8) 0.099 Uiso 1 calc R . H14B H 0.0774(11) 0.2376(4) 0.4401(8) 0.099 Uiso 1 calc R . C15 C 0.1827(9) 0.1827(4) 0.4211(7) 0.070(2) Uani 1 d . . H15A H 0.1417(9) 0.1596(4) 0.4569(7) 0.084 Uiso 1 calc R . H15B H 0.2386(9) 0.1965(4) 0.4694(7) 0.084 Uiso 1 calc R . C16 C -0.2048(7) 0.1502(4) 0.1947(6) 0.136(7) Uani 1 d G . H16A H -0.1907(7) 0.1471(4) 0.2647(6) 0.163 Uiso 1 calc R . C17 C -0.3102(6) 0.1386(5) 0.1487(9) 0.174(10) Uani 1 d G . H17A H -0.3668(8) 0.1278(7) 0.1878(12) 0.209 Uiso 1 calc R . C18 C -0.3312(6) 0.1433(5) 0.0442(10) 0.175(10) Uani 1 d G . H18A H -0.4018(8) 0.1355(7) 0.0134(13) 0.209 Uiso 1 calc R . C19 C -0.2468(9) 0.1595(4) -0.0143(6) 0.125(6) Uani 1 d G . H19A H -0.2608(12) 0.1626(6) -0.0842(7) 0.150 Uiso 1 calc R . C20 C -0.1413(7) 0.1711(3) 0.0317(6) 0.094(4) Uani 1 d G . H20A H -0.0848(9) 0.1820(5) -0.0074(7) 0.113 Uiso 1 calc R . C21 C -0.1203(5) 0.1665(3) 0.1362(6) 0.074(3) Uani 1 d G . C22 C 0.0320(8) 0.2728(2) 0.1464(6) 0.106(5) Uani 1 d G . H22A H -0.0140(8) 0.2778(2) 0.1994(6) 0.128 Uiso 1 calc R . C23 C 0.0663(9) 0.3100(2) 0.0891(8) 0.119(6) Uani 1 d G . H23A H 0.0432(13) 0.3399(2) 0.1038(11) 0.143 Uiso 1 calc R . C24 C 0.1352(8) 0.3025(3) 0.0099(7) 0.114(5) Uani 1 d G . H24A H 0.1581(11) 0.3273(3) -0.0284(10) 0.137 Uiso 1 calc R . C25 C 0.1698(7) 0.2578(3) -0.0120(6) 0.103(4) Uani 1 d G . H25A H 0.2159(11) 0.2527(4) -0.0650(8) 0.124 Uiso 1 calc R . C26 C 0.1355(7) 0.2206(2) 0.0452(6) 0.082(3) Uani 1 d G . H26A H 0.1587(10) 0.1907(2) 0.0306(8) 0.099 Uiso 1 calc R . C27 C 0.0666(6) 0.2281(2) 0.1245(5) 0.068(2) Uani 1 d G . C28 C 0.3697(7) 0.1913(2) 0.1668(4) 0.073(3) Uani 1 d G . H28A H 0.3407(7) 0.1662(2) 0.1289(4) 0.088 Uiso 1 calc R . C29 C 0.4417(8) 0.2225(3) 0.1240(5) 0.096(4) Uani 1 d G . H29A H 0.4608(11) 0.2184(4) 0.0576(6) 0.116 Uiso 1 calc R . C30 C 0.4849(8) 0.2600(3) 0.1806(7) 0.129(6) Uani 1 d G . H30A H 0.5331(11) 0.2809(4) 0.1520(9) 0.155 Uiso 1 calc R . C31 C 0.4562(9) 0.2662(3) 0.2800(6) 0.128(6) Uani 1 d G . H31A H 0.4852(13) 0.2912(4) 0.3178(9) 0.153 Uiso 1 calc R . C32 C 0.3843(8) 0.2349(3) 0.3227(4) 0.094(4) Uani 1 d G . H32A H 0.3651(11) 0.2390(4) 0.3892(5) 0.113 Uiso 1 calc R . C33 C 0.3410(6) 0.1974(2) 0.2662(4) 0.059(2) Uani 1 d G . C34 C 0.4588(6) 0.1078(3) 0.3455(5) 0.083(3) Uani 1 d G . H34A H 0.4724(6) 0.1212(3) 0.2834(5) 0.099 Uiso 1 calc R . C35 C 0.5395(5) 0.0791(3) 0.3945(8) 0.102(4) Uani 1 d G . H35A H 0.6071(6) 0.0732(4) 0.3653(10) 0.122 Uiso 1 calc R . C36 C 0.5192(7) 0.0591(3) 0.4873(7) 0.111(5) Uani 1 d G . H36A H 0.5732(10) 0.0399(4) 0.5201(10) 0.134 Uiso 1 calc R . C37 C 0.4182(9) 0.0679(3) 0.5310(5) 0.112(5) Uani 1 d G . H37A H 0.4046(12) 0.0545(4) 0.5930(6) 0.134 Uiso 1 calc R . C38 C 0.3375(6) 0.0966(3) 0.4819(5) 0.088(3) Uani 1 d G . H38A H 0.2699(8) 0.1025(4) 0.5111(7) 0.105 Uiso 1 calc R . C39 C 0.3578(5) 0.1166(2) 0.3892(4) 0.058(2) Uani 1 d G . S S -0.1084(3) 0.08311(12) 0.4716(2) 0.0772(8) Uani 0.85 d PD 1 O1 O -0.1822(12) 0.1213(5) 0.4484(12) 0.151(6) Uani 0.85 d PDU 1 O2 O -0.0154(12) 0.0836(6) 0.4089(10) 0.107(5) Uani 0.85 d PD 1 O3 O -0.1632(14) 0.0401(4) 0.4807(11) 0.126(8) Uani 0.85 d PD 1 C C -0.0454(13) 0.0944(5) 0.5953(10) 0.128(6) Uani 0.85 d PDU 1 F1 F 0.0220(16) 0.0589(6) 0.6257(14) 0.209(8) Uani 0.85 d PDU 1 F2 F -0.1231(15) 0.0977(6) 0.6632(8) 0.180(6) Uani 0.85 d PDU 1 F3 F 0.0134(15) 0.1328(5) 0.6004(11) 0.185(6) Uani 0.85 d PDU 1 S0A S -0.0510(18) 0.0718(6) 0.5157(16) 0.078(4) Uiso 0.15 d PD 2 O1A O 0.0330(59) 0.0498(24) 0.5797(41) 0.165(48) Uiso 0.15 d PD 2 O2A O -0.0116(70) 0.0949(17) 0.4304(37) 0.096(28) Uiso 0.15 d PD 2 O3A O -0.1493(42) 0.0442(22) 0.4930(67) 0.173(79) Uiso 0.15 d PD 2 C0A C -0.1015(40) 0.1179(12) 0.5915(29) 0.126(9) Uiso 0.15 d PDU 2 F1A F -0.2019(52) 0.1071(19) 0.6226(56) 0.155(30) Uiso 0.15 d PD 2 F2A F -0.1153(53) 0.1562(10) 0.5382(45) 0.126(19) Uiso 0.15 d PD 2 F3A F -0.0299(71) 0.1255(26) 0.6709(44) 0.345(110) Uiso 0.15 d PD 2 S' S 0.3757(3) 0.1342(2) -0.1431(3) 0.1074(12) Uani 1 d D . O1' O 0.4780(9) 0.1449(9) -0.1760(16) 0.161(8) Uani 0.65 d PDU 1 O2' O 0.3349(14) 0.1411(7) -0.0476(7) 0.116(6) Uani 0.65 d PDU 1 O3' O 0.3549(22) 0.0828(5) -0.1615(19) 0.198(11) Uani 0.65 d PDU 1 O1B O 0.4428(19) 0.1792(7) -0.1266(20) 0.113(9) Uiso 0.35 d PD 2 O2B O 0.3253(24) 0.1214(12) -0.0575(15) 0.146(19) Uiso 0.35 d PD 2 O3B O 0.4390(26) 0.1036(12) -0.1977(22) 0.176(18) Uiso 0.35 d PD 2 C' C 0.2687(9) 0.1562(5) -0.2311(8) 0.121(6) Uani 1 d D . F1' F 0.1678(8) 0.1519(7) -0.2038(12) 0.128(5) Uani 0.65 d PD 1 F2' F 0.2874(18) 0.1476(9) -0.3237(7) 0.201(11) Uani 0.65 d PDU 1 F3' F 0.2808(17) 0.2052(4) -0.2211(16) 0.189(9) Uani 0.65 d PDU 1 F1B F 0.2088(25) 0.1144(9) -0.2639(26) 0.179(15) Uiso 0.35 d PD 2 F2B F 0.3021(22) 0.1706(11) -0.3143(14) 0.126(11) Uiso 0.35 d PD 2 F3B F 0.1955(29) 0.1812(16) -0.1878(25) 0.346(51) Uiso 0.35 d PD 2 O40 O -0.2673(21) -0.0029(8) 0.2664(19) 0.244(10) Uiso 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 Pt 0.0421(2) 0.0529(2) 0.0433(2) 0.00268(12) 0.00319(12) -0.00083(13) P1 0.0506(11) 0.0639(12) 0.0617(12) 0.0133(9) 0.0101(9) 0.0100(9) P2 0.0539(10) 0.0534(10) 0.0418(9) -0.0002(7) 0.0047(8) -0.0009(8) N1 0.045(3) 0.054(3) 0.051(3) -0.007(3) -0.004(3) 0.005(3) C2 0.059(5) 0.050(4) 0.070(5) -0.004(4) -0.016(4) 0.004(4) N2 0.073(5) 0.065(4) 0.080(5) 0.022(4) 0.005(4) -0.001(4) C3 0.082(7) 0.062(5) 0.096(8) -0.006(5) -0.019(6) 0.020(5) C4 0.092(9) 0.084(8) 0.133(12) -0.017(8) -0.016(8) 0.036(7) C5 0.088(8) 0.131(11) 0.089(8) -0.029(8) 0.010(7) 0.038(8) C6 0.071(6) 0.089(7) 0.064(5) -0.006(5) 0.016(5) 0.006(5) N7 0.057(4) 0.068(4) 0.067(4) 0.001(4) -0.005(3) -0.002(3) C8 0.051(5) 0.079(6) 0.084(7) 0.008(5) -0.003(4) -0.005(4) N8 0.069(5) 0.124(8) 0.082(6) 0.007(6) 0.005(5) -0.037(5) C9 0.063(6) 0.094(8) 0.105(9) -0.017(7) -0.026(6) -0.013(5) C10 0.115(11) 0.118(11) 0.092(9) -0.019(8) -0.034(8) -0.019(9) C11 0.119(11) 0.123(10) 0.055(6) -0.012(6) -0.013(6) -0.013(8) C12 0.087(7) 0.085(6) 0.054(5) 0.007(5) -0.001(5) -0.008(5) C13 0.072(6) 0.083(6) 0.069(6) 0.009(5) 0.024(5) 0.021(5) C14 0.099(8) 0.083(6) 0.067(6) -0.009(5) 0.023(5) 0.027(6) C15 0.084(6) 0.082(6) 0.045(4) -0.010(4) 0.011(4) 0.004(5) C16 0.051(6) 0.245(22) 0.113(11) 0.040(13) 0.011(6) -0.015(9) C17 0.057(8) 0.294(31) 0.169(20) 0.014(21) -0.004(10) -0.003(13) C18 0.056(8) 0.264(28) 0.198(23) 0.055(21) -0.028(11) -0.021(12) C19 0.118(12) 0.132(13) 0.116(12) 0.028(10) -0.050(10) 0.010(10) C20 0.076(7) 0.094(8) 0.108(9) 0.023(7) -0.015(6) 0.000(6) C21 0.049(5) 0.086(6) 0.087(7) 0.025(5) 0.004(4) 0.012(4) C22 0.137(12) 0.069(6) 0.118(11) 0.024(7) 0.041(9) 0.027(7) C23 0.125(12) 0.065(7) 0.171(16) 0.045(8) 0.033(11) 0.018(7) C24 0.091(9) 0.115(11) 0.136(13) 0.058(10) 0.016(9) -0.007(8) C25 0.100(9) 0.116(10) 0.097(9) 0.038(8) 0.030(7) 0.001(8) C26 0.085(7) 0.087(7) 0.078(7) 0.020(5) 0.025(6) 0.004(6) C27 0.067(5) 0.070(5) 0.068(5) 0.022(4) 0.009(4) 0.011(4) C28 0.080(6) 0.078(6) 0.061(5) -0.005(4) 0.006(5) -0.025(5) C29 0.118(10) 0.099(8) 0.076(7) 0.008(6) 0.032(7) -0.040(8) C30 0.138(14) 0.142(13) 0.110(11) 0.022(10) 0.026(10) -0.075(12) C31 0.153(15) 0.103(10) 0.128(12) -0.025(9) 0.023(11) -0.078(11) C32 0.134(11) 0.080(7) 0.070(6) -0.013(5) 0.014(7) -0.042(7) C33 0.066(5) 0.057(4) 0.055(4) 0.004(4) 0.002(4) -0.010(4) C34 0.061(6) 0.074(6) 0.113(9) 0.010(6) 0.006(6) 0.006(5) C35 0.057(6) 0.102(9) 0.141(12) 0.012(8) -0.026(7) 0.001(6) C36 0.119(12) 0.079(8) 0.128(12) -0.008(8) -0.048(10) 0.012(8) C37 0.163(16) 0.090(8) 0.078(8) 0.022(7) -0.021(9) 0.014(9) C38 0.117(10) 0.076(6) 0.069(6) 0.011(5) -0.001(6) 0.003(6) C39 0.063(5) 0.061(4) 0.046(4) -0.005(3) -0.015(3) -0.007(4) S 0.076(2) 0.088(2) 0.071(2) 0.0152(15) 0.0205(15) 0.006(2) O1 0.129(10) 0.148(10) 0.180(13) 0.067(9) 0.043(9) 0.054(8) O2 0.098(9) 0.134(10) 0.095(8) -0.013(8) 0.052(7) 0.002(8) O3 0.167(16) 0.115(11) 0.093(8) 0.019(7) 0.000(8) -0.054(11) C 0.138(10) 0.130(10) 0.117(10) 0.006(8) 0.014(8) -0.021(9) F1 0.214(15) 0.224(15) 0.177(13) 0.020(12) -0.078(12) -0.011(12) F2 0.215(14) 0.242(14) 0.087(7) -0.016(8) 0.057(8) -0.067(12) F3 0.245(15) 0.167(11) 0.142(10) -0.038(9) 0.016(10) -0.095(11) S' 0.081(2) 0.164(4) 0.078(2) 0.012(2) 0.0079(14) 0.020(2) O1' 0.065(8) 0.247(18) 0.172(15) 0.059(14) 0.017(9) 0.000(11) O2' 0.148(13) 0.148(13) 0.054(6) -0.004(7) 0.017(7) -0.036(11) O3' 0.228(20) 0.145(15) 0.224(19) 0.003(14) 0.040(16) 0.040(15) C' 0.097(10) 0.189(18) 0.079(8) 0.017(10) 0.020(7) 0.005(11) F1' 0.058(6) 0.178(15) 0.148(12) 0.041(11) 0.008(7) 0.014(7) F2' 0.242(23) 0.302(28) 0.056(7) -0.013(12) -0.007(10) -0.012(22) F3' 0.204(19) 0.125(12) 0.247(22) 0.034(14) 0.079(17) -0.010(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 Pt N7 2.097(8) . ? Pt N1 2.114(6) . ? Pt P2 2.267(2) . ? Pt P1 2.271(2) . ? P1 C27 1.798(5) . ? P1 C13 1.815(10) . ? P1 C21 1.827(6) . ? P2 C33 1.794(5) . ? P2 C39 1.815(5) . ? P2 C15 1.822(9) . ? N1 C2 1.343(12) . ? N1 C6 1.353(12) . ? C2 N2 1.315(13) . ? C2 C3 1.423(13) . ? C3 C4 1.35(2) . ? C4 C5 1.38(2) . ? C5 C6 1.36(2) . ? N7 C8 1.357(13) . ? N7 C12 1.374(13) . ? C8 N8 1.320(14) . ? C8 C9 1.418(15) . ? C9 C10 1.31(2) . ? C10 C11 1.38(2) . ? C11 C12 1.35(2) . ? C13 C14 1.54(2) . ? C14 C15 1.516(15) . ? C16 C17 1.39 . ? C16 C21 1.39 . ? C17 C18 1.39 . ? C18 C19 1.39 . ? C19 C20 1.39 . ? C20 C21 1.39 . ? C22 C23 1.39 . ? C22 C27 1.39 . ? C23 C24 1.39 . ? C24 C25 1.39 . ? C25 C26 1.39 . ? C26 C27 1.39 . ? C28 C29 1.39 . ? C28 C33 1.39 . ? C29 C30 1.39 . ? C30 C31 1.39 . ? C31 C32 1.39 . ? C32 C33 1.39 . ? C34 C35 1.39 . ? C34 C39 1.39 . ? C35 C36 1.39 . ? C36 C37 1.39 . ? C37 C38 1.39 . ? C38 C39 1.39 . ? S O3 1.410(11) . ? S O1 1.425(10) . ? S O2 1.426(9) . ? S C 1.775(13) . ? C F3 1.307(15) . ? C F2 1.335(15) . ? C F1 1.34(2) . ? S0A O1A 1.41(2) . ? S0A O2A 1.42(2) . ? S0A O3A 1.42(2) . ? S0A C0A 1.80(2) . ? C0A F2A 1.31(2) . ? C0A F3A 1.32(2) . ? C0A F1A 1.32(2) . ? S' O1' 1.354(12) . ? S' O2B 1.37(2) . ? S' O3B 1.39(2) . ? S' O2' 1.396(11) . ? S' O3' 1.520(14) . ? S' O1B 1.53(2) . ? S' C' 1.774(11) . ? C' F2B 1.26(2) . ? C' F1' 1.280(13) . ? C' F2' 1.281(14) . ? C' F3B 1.29(2) . ? C' F3' 1.427(15) . ? C' F1B 1.45(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 N7 Pt N1 86.4(3) . . ? N7 Pt P2 176.2(2) . . ? N1 Pt P2 91.6(2) . . ? N7 Pt P1 91.5(2) . . ? N1 Pt P1 177.9(2) . . ? P2 Pt P1 90.54(8) . . ? C27 P1 C13 106.3(4) . . ? C27 P1 C21 103.9(4) . . ? C13 P1 C21 105.1(4) . . ? C27 P1 Pt 114.6(2) . . ? C13 P1 Pt 113.0(3) . . ? C21 P1 Pt 113.1(3) . . ? C33 P2 C39 103.8(3) . . ? C33 P2 C15 107.0(4) . . ? C39 P2 C15 104.4(4) . . ? C33 P2 Pt 112.2(2) . . ? C39 P2 Pt 114.5(2) . . ? C15 P2 Pt 114.0(4) . . ? C2 N1 C6 118.9(8) . . ? C2 N1 Pt 123.5(6) . . ? C6 N1 Pt 117.6(7) . . ? N2 C2 N1 120.7(8) . . ? N2 C2 C3 119.4(10) . . ? N1 C2 C3 119.9(10) . . ? C4 C3 C2 118.8(11) . . ? C3 C4 C5 121.6(11) . . ? C6 C5 C4 117.0(12) . . ? N1 C6 C5 123.8(11) . . ? C8 N7 C12 118.7(9) . . ? C8 N7 Pt 124.5(7) . . ? C12 N7 Pt 116.8(7) . . ? N8 C8 N7 118.9(10) . . ? N8 C8 C9 122.3(10) . . ? N7 C8 C9 118.8(11) . . ? C10 C9 C8 119.8(12) . . ? C9 C10 C11 122.5(12) . . ? C12 C11 C10 117.2(13) . . ? C11 C12 N7 122.7(11) . . ? C14 C13 P1 114.1(7) . . ? C15 C14 C13 115.0(9) . . ? C14 C15 P2 113.8(7) . . ? C17 C16 C21 120.0 . . ? C16 C17 C18 120.0 . . ? C19 C18 C17 120.0 . . ? C18 C19 C20 120.0 . . ? C19 C20 C21 120.0 . . ? C20 C21 C16 120.0 . . ? C20 C21 P1 120.1(5) . . ? C16 C21 P1 119.8(5) . . ? C23 C22 C27 120.0 . . ? C22 C23 C24 120.0 . . ? C25 C24 C23 120.0 . . ? C26 C25 C24 120.0 . . ? C27 C26 C25 120.0 . . ? C26 C27 C22 120.0 . . ? C26 C27 P1 119.9(4) . . ? C22 C27 P1 120.1(4) . . ? C29 C28 C33 120.0 . . ? C28 C29 C30 120.0 . . ? C29 C30 C31 120.0 . . ? C32 C31 C30 120.0 . . ? C31 C32 C33 120.0 . . ? C32 C33 C28 120.0 . . ? C32 C33 P2 121.3(4) . . ? C28 C33 P2 118.6(4) . . ? C35 C34 C39 120.0 . . ? C34 C35 C36 120.0 . . ? C37 C36 C35 120.0 . . ? C36 C37 C38 120.0 . . ? C37 C38 C39 120.0 . . ? C38 C39 C34 120.0 . . ? C38 C39 P2 122.0(4) . . ? C34 C39 P2 118.0(4) . . ? O3 S O1 114.8(10) . . ? O3 S O2 116.0(9) . . ? O1 S O2 110.9(8) . . ? O3 S C 104.4(7) . . ? O1 S C 105.4(8) . . ? O2 S C 103.9(8) . . ? F3 C F2 107.3(14) . . ? F3 C F1 109.2(15) . . ? F2 C F1 106.2(15) . . ? F3 C S 112.9(10) . . ? F2 C S 111.5(11) . . ? F1 C S 109.5(11) . . ? O1A S0A O2A 115.3(23) . . ? O1A S0A O3A 114.0(23) . . ? O2A S0A O3A 114.1(23) . . ? O1A S0A C0A 104.5(15) . . ? O2A S0A C0A 103.7(14) . . ? O3A S0A C0A 103.3(15) . . ? F2A C0A F3A 109.5(25) . . ? F2A C0A F1A 106.6(23) . . ? F3A C0A F1A 109.5(25) . . ? F2A C0A S0A 111.0(16) . . ? F3A C0A S0A 110.2(16) . . ? F1A C0A S0A 110.0(16) . . ? O2B S' O3B 122.8(18) . . ? O1' S' O2' 129.4(12) . . ? O1' S' O3' 108.0(13) . . ? O2' S' O3' 102.8(12) . . ? O2B S' O1B 111.5(16) . . ? O3B S' O1B 108.5(17) . . ? O1' S' C' 108.9(8) . . ? O2B S' C' 107.6(11) . . ? O3B S' C' 105.9(11) . . ? O2' S' C' 105.1(7) . . ? O3' S' C' 98.3(8) . . ? O1B S' C' 97.4(8) . . ? F1' C' F2' 118.7(15) . . ? F2B C' F3B 117.5(21) . . ? F1' C' F3' 99.2(13) . . ? F2' C' F3' 104.9(15) . . ? F2B C' F1B 101.2(17) . . ? F3B C' F1B 105.5(21) . . ? F2B C' S' 115.6(13) . . ? F1' C' S' 114.8(9) . . ? F2' C' S' 112.9(11) . . ? F3B C' S' 112.4(14) . . ? F3' C' S' 103.3(10) . . ? F1B C' S' 102.1(11) . . ? _refine_diff_density_max 1.530 _refine_diff_density_min -0.835 _refine_diff_density_rms 0.116 data_MM9901 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C65 H68 N3 O7.50 F6 P4 S2 Cl4 Pt2' _chemical_formula_weight 1845.20 _chemical_melting_point ? _chemical_compound_source ? 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 20.233(5) _cell_length_b 15.0501(15) _cell_length_c 25.667(4) _cell_angle_alpha 90.00 _cell_angle_beta 107.143(13) _cell_angle_gamma 90.00 _cell_volume 7468.7(22) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 41 _cell_measurement_theta_min 4.82 _cell_measurement_theta_max 12.53 _exptl_crystal_description 'platy prisms' _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.73 _exptl_crystal_size_mid 0.70 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.641 _exptl_crystal_density_method ? _exptl_crystal_F_000 3636 _exptl_absorpt_coefficient_mu 4.093 _exptl_absorpt_correction_type 'Lamina [0 0 1]' _exptl_absorpt_correction_T_min 0.2572 _exptl_absorpt_correction_T_max 0.6969 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 7.09 _diffrn_reflns_number 9160 _diffrn_reflns_av_R_equivalents 0.0356 _diffrn_reflns_av_sigmaI/netI 0.0931 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.76 _diffrn_reflns_theta_max 22.50 _reflns_number_total 8857 _reflns_number_observed 5409 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 1119 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0891P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7738 _refine_ls_number_parameters 742 _refine_ls_number_restraints 320 _refine_ls_R_factor_all 0.1211 _refine_ls_R_factor_obs 0.0633 _refine_ls_wR_factor_all 0.1775 _refine_ls_wR_factor_obs 0.1415 _refine_ls_goodness_of_fit_all 1.001 _refine_ls_goodness_of_fit_obs 1.096 _refine_ls_restrained_S_all 1.045 _refine_ls_restrained_S_obs 1.083 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pt1 Pt 1.59357(3) 0.83568(4) 0.29084(3) 0.0367(2) Uani 1 d . . Pt2 Pt 1.43341(3) 0.82767(4) 0.26953(3) 0.0401(2) Uani 1 d . . P1 P 1.6619(2) 0.9454(3) 0.2809(2) 0.0422(11) Uani 1 d . . P2 P 1.6698(2) 0.7307(3) 0.2858(2) 0.0446(11) Uani 1 d . . P3 P 1.3574(3) 0.7171(3) 0.2389(2) 0.0507(13) Uani 1 d . . P4 P 1.3527(2) 0.9326(3) 0.2444(2) 0.0468(12) Uani 1 d . . O1 O 1.5192(6) 0.7443(7) 0.3001(6) 0.054(3) Uani 1 d . . N1 N 1.5503(9) 1.0220(10) 0.3720(8) 0.068(5) Uani 1 d . . C2 C 1.5275(10) 0.9376(12) 0.3570(11) 0.069(6) Uani 1 d . . N2 N 1.5149(7) 0.9186(7) 0.3007(6) 0.038(3) Uani 1 d . . H2A H 1.5171(7) 0.9626(7) 0.2775(6) 0.046 Uiso 1 d R . C3 C 1.5256(15) 0.8740(15) 0.3976(11) 0.093(9) Uani 1 d . . H3A H 1.5128(15) 0.8152(15) 0.3887(11) 0.111 Uiso 1 calc R . C4 C 1.5443(23) 0.9049(21) 0.4525(13) 0.145(16) Uani 1 d . . H4A H 1.5423(23) 0.8671(21) 0.4807(13) 0.175 Uiso 1 calc R . C5 C 1.5649(16) 0.9894(21) 0.4627(14) 0.111(10) Uani 1 d . . H5A H 1.5775(16) 1.0074(21) 0.4990(14) 0.134 Uiso 1 calc R . C6 C 1.5688(14) 1.0481(17) 0.4274(14) 0.093(8) Uani 1 d . . N6 N 1.5874(13) 1.1326(13) 0.4367(11) 0.117(9) Uani 1 d . . H6A H 1.5984(13) 1.1532(13) 0.4694(11) 0.141 Uiso 1 calc R . H6B H 1.5884(13) 1.1667(13) 0.4101(11) 0.141 Uiso 1 calc R . C7 C 1.7176(10) 0.9225(11) 0.2375(9) 0.057(5) Uani 1 d . . H7A H 1.6887(10) 0.9119(11) 0.2005(9) 0.068 Uiso 1 calc R . H7B H 1.7457(10) 0.9745(11) 0.2369(9) 0.068 Uiso 1 calc R . C8 C 1.7650(8) 0.8426(12) 0.2565(9) 0.061(5) Uani 1 d . . H8A H 1.7866(8) 0.8468(12) 0.2955(9) 0.073 Uiso 1 calc R . H8B H 1.8013(8) 0.8436(12) 0.2389(9) 0.073 Uiso 1 calc R . C9 C 1.7249(10) 0.7537(11) 0.2432(9) 0.058(5) Uani 1 d . . H9A H 1.7579(10) 0.7056(11) 0.2473(9) 0.070 Uiso 1 calc R . H9B H 1.6967(10) 0.7547(11) 0.2054(9) 0.070 Uiso 1 calc R . C10 C 1.2712(10) 0.7343(11) 0.2465(10) 0.065(6) Uani 1 d . . H10A H 1.2418(10) 0.6848(11) 0.2300(10) 0.078 Uiso 1 calc R . H10B H 1.2746(10) 0.7352(11) 0.2850(10) 0.078 Uiso 1 calc R . C11 C 1.2379(8) 0.8198(11) 0.2206(10) 0.062(5) Uani 1 d . . H11A H 1.2414(8) 0.8231(11) 0.1837(10) 0.074 Uiso 1 calc R . H11B H 1.1891(8) 0.8182(11) 0.2181(10) 0.074 Uiso 1 calc R . C12 C 1.2693(9) 0.9029(11) 0.2510(10) 0.058(5) Uani 1 d . . H12A H 1.2737(9) 0.8947(11) 0.2893(10) 0.070 Uiso 1 calc R . H12B H 1.2377(9) 0.9520(11) 0.2379(10) 0.070 Uiso 1 calc R . C13 C 1.5683(7) 1.0276(7) 0.1925(5) 0.069(6) Uani 1 d G . H13A H 1.5660(7) 0.9724(7) 0.1757(5) 0.083 Uiso 1 calc R . C14 C 1.5301(7) 1.0986(10) 0.1643(5) 0.092(8) Uani 1 d G . H14A H 1.5022(11) 1.0909(14) 0.1287(5) 0.110 Uiso 1 calc R . C15 C 1.5337(7) 1.1810(8) 0.1894(7) 0.080(7) Uani 1 d G . H15A H 1.5081(10) 1.2285(10) 0.1705(9) 0.096 Uiso 1 calc R . C16 C 1.5754(8) 1.1925(6) 0.2427(7) 0.092(9) Uani 1 d G . H16A H 1.5777(12) 1.2477(7) 0.2595(9) 0.111 Uiso 1 calc R . C17 C 1.6135(7) 1.1215(8) 0.2709(5) 0.065(6) Uani 1 d G . H17A H 1.6414(10) 1.1292(11) 0.3065(5) 0.077 Uiso 1 calc R . C18 C 1.6100(6) 1.0391(6) 0.2458(5) 0.045(4) Uani 1 d G . C19 C 1.7752(7) 1.0408(8) 0.3434(5) 0.074(7) Uani 1 d G . H19A H 1.7862(7) 1.0493(8) 0.3111(5) 0.089 Uiso 1 calc R . C20 C 1.8137(6) 1.0830(8) 0.3909(6) 0.087(8) Uani 1 d G . H20A H 1.8504(8) 1.1197(12) 0.3902(9) 0.105 Uiso 1 calc R . C21 C 1.7973(7) 1.0703(9) 0.4392(5) 0.087(8) Uani 1 d G . H21A H 1.8230(10) 1.0985(13) 0.4710(6) 0.104 Uiso 1 calc R . C22 C 1.7425(8) 1.0153(9) 0.4402(4) 0.079(7) Uani 1 d G . H22A H 1.7315(11) 1.0068(14) 0.4726(5) 0.095 Uiso 1 calc R . C23 C 1.7040(6) 0.9731(8) 0.3928(5) 0.061(5) Uani 1 d G . H23A H 1.6673(8) 0.9364(11) 0.3935(7) 0.073 Uiso 1 calc R . C24 C 1.7204(6) 0.9858(7) 0.3444(4) 0.057(5) Uani 1 d G . C25 C 1.7133(7) 0.7285(9) 0.3993(7) 0.077(7) Uani 1 d G . H25A H 1.6737(7) 0.7615(9) 0.3970(7) 0.092 Uiso 1 calc R . C26 C 1.7575(10) 0.7047(11) 0.4499(6) 0.119(11) Uani 1 d G . H26A H 1.7474(14) 0.7217(17) 0.4816(7) 0.143 Uiso 1 calc R . C27 C 1.8167(9) 0.6555(12) 0.4533(5) 0.103(9) Uani 1 d G . H27A H 1.8463(12) 0.6395(17) 0.4871(6) 0.124 Uiso 1 calc R . C28 C 1.8318(6) 0.6301(10) 0.4059(7) 0.091(8) Uani 1 d G . H28A H 1.8715(8) 0.5972(14) 0.4082(10) 0.109 Uiso 1 calc R . C29 C 1.7877(7) 0.6540(10) 0.3553(6) 0.083(7) Uani 1 d G . H29A H 1.7978(11) 0.6370(15) 0.3236(7) 0.100 Uiso 1 calc R . C30 C 1.7284(6) 0.7032(10) 0.3520(5) 0.072(6) Uani 1 d G . C31 C 1.6289(7) 0.5531(7) 0.2888(5) 0.072(6) Uani 1 d G . H31A H 1.6565(7) 0.5524(7) 0.3249(5) 0.086 Uiso 1 calc R . C32 C 1.5934(8) 0.4770(6) 0.2656(6) 0.065(6) Uani 1 d G . H32A H 1.5973(11) 0.4253(7) 0.2861(8) 0.078 Uiso 1 calc R . C33 C 1.5523(7) 0.4780(7) 0.2116(7) 0.090(9) Uani 1 d G . H33A H 1.5285(10) 0.4270(9) 0.1961(9) 0.108 Uiso 1 calc R . C34 C 1.5466(8) 0.5552(9) 0.1809(5) 0.087(8) Uani 1 d G . H34A H 1.5190(11) 0.5559(13) 0.1448(5) 0.104 Uiso 1 calc R . C35 C 1.5820(7) 0.6314(7) 0.2041(5) 0.067(6) Uani 1 d G . H35A H 1.5782(11) 0.6830(8) 0.1835(6) 0.080 Uiso 1 calc R . C36 C 1.6232(6) 0.6303(6) 0.2581(5) 0.041(4) Uani 1 d G . C37 C 1.3925(6) 0.7130(9) 0.1427(6) 0.076(7) Uani 1 d G . H37A H 1.4298(6) 0.7486(9) 0.1607(6) 0.091 Uiso 1 calc R . C38 C 1.3847(9) 0.6854(11) 0.0895(7) 0.107(10) Uani 1 d G . H38A H 1.4169(12) 0.7024(16) 0.0720(9) 0.128 Uiso 1 calc R . C39 C 1.3289(10) 0.6322(12) 0.0626(5) 0.121(11) Uani 1 d G . H39A H 1.3237(14) 0.6137(17) 0.0271(6) 0.145 Uiso 1 calc R . C40 C 1.2809(8) 0.6067(11) 0.0889(7) 0.112(11) Uani 1 d G . H40A H 1.2435(10) 0.5711(16) 0.0709(10) 0.135 Uiso 1 calc R . C41 C 1.2886(7) 0.6343(10) 0.1420(7) 0.101(10) Uani 1 d G . H41A H 1.2565(9) 0.6172(15) 0.1596(10) 0.122 Uiso 1 calc R . C42 C 1.3444(7) 0.6875(8) 0.1689(5) 0.054(5) Uani 1 d G . C43 C 1.4030(9) 0.5403(8) 0.2531(6) 0.091(9) Uani 1 d G . H43A H 1.3996(9) 0.5396(8) 0.2162(6) 0.110 Uiso 1 calc R . C44 C 1.4238(9) 0.4644(7) 0.2845(9) 0.090(8) Uani 1 d G . H44A H 1.4344(13) 0.4129(9) 0.2686(12) 0.108 Uiso 1 calc R . C45 C 1.4288(10) 0.4655(10) 0.3397(8) 0.119(12) Uani 1 d G . H45A H 1.4427(14) 0.4147(13) 0.3607(11) 0.143 Uiso 1 calc R . C46 C 1.4129(11) 0.5425(13) 0.3635(6) 0.129(13) Uani 1 d G . H46A H 1.4163(16) 0.5432(18) 0.4004(6) 0.154 Uiso 1 calc R . C47 C 1.3921(8) 0.6184(9) 0.3321(6) 0.083(7) Uani 1 d G . H47A H 1.3815(12) 0.6699(11) 0.3480(8) 0.099 Uiso 1 calc R . C48 C 1.3871(7) 0.6173(6) 0.2769(6) 0.050(5) Uani 1 d G . C49 C 1.3750(7) 1.0292(8) 0.3395(6) 0.078(7) Uani 1 d G . H49A H 1.3594(7) 0.9787(8) 0.3532(6) 0.093 Uiso 1 calc R . C50 C 1.3971(8) 1.1027(10) 0.3729(5) 0.081(7) Uani 1 d G . H50A H 1.3962(12) 1.1015(14) 0.4089(6) 0.097 Uiso 1 calc R . C51 C 1.4204(8) 1.1781(8) 0.3524(7) 0.092(8) Uani 1 d G . H51A H 1.4352(11) 1.2273(10) 0.3747(9) 0.110 Uiso 1 calc R . C52 C 1.4217(8) 1.1799(6) 0.2986(7) 0.086(7) Uani 1 d G . H52A H 1.4373(11) 1.2304(8) 0.2849(9) 0.104 Uiso 1 calc R . C53 C 1.3997(8) 1.1064(8) 0.2652(5) 0.084(8) Uani 1 d G . H53A H 1.4005(12) 1.1076(12) 0.2292(6) 0.101 Uiso 1 calc R . C54 C 1.3763(7) 1.0310(7) 0.2857(6) 0.063(6) Uani 1 d G . C55 C 1.2821(7) 1.0251(9) 0.1506(7) 0.085(8) Uani 1 d G . H55A H 1.2515(7) 1.0421(9) 0.1695(7) 0.102 Uiso 1 calc R . C56 C 1.2725(8) 1.0549(10) 0.0976(7) 0.120(12) Uani 1 d G . H56A H 1.2355(10) 1.0920(14) 0.0811(10) 0.143 Uiso 1 calc R . C57 C 1.3183(10) 1.0294(11) 0.0693(5) 0.112(11) Uani 1 d G . H57A H 1.3119(14) 1.0494(15) 0.0338(6) 0.134 Uiso 1 calc R . C58 C 1.3737(9) 0.9740(10) 0.0939(6) 0.096(9) Uani 1 d G . H58A H 1.4043(12) 0.9570(15) 0.0749(8) 0.115 Uiso 1 calc R . C59 C 1.3833(6) 0.9441(9) 0.1468(6) 0.092(8) Uani 1 d G . H59A H 1.4203(8) 0.9071(13) 0.1633(8) 0.111 Uiso 1 calc R . C60 C 1.3375(7) 0.9696(8) 0.1752(5) 0.058(5) Uani 1 d G . S70 S 1.5605(4) 0.8103(5) 0.0877(3) 0.093(2) Uani 1 d D . O71 O 1.5124(12) 0.8514(15) 0.1085(12) 0.213(16) Uani 1 d D . O72 O 1.5434(10) 0.7198(8) 0.0697(9) 0.123(8) Uani 1 d D . O73 O 1.6303(9) 0.8200(14) 0.1179(8) 0.149(9) Uani 1 d D . C70 C 1.5535(11) 0.8686(12) 0.0243(7) 0.136(12) Uani 1 d DU . F71 F 1.5788(17) 0.9496(13) 0.0364(11) 0.188(14) Uani 0.70 d PDU 1 F72 F 1.4881(12) 0.8719(19) -0.0034(11) 0.174(13) Uani 0.70 d PDU 1 F73 F 1.5900(17) 0.8254(19) -0.0020(11) 0.185(13) Uani 0.70 d PDU 1 F71' F 1.5346(43) 0.9510(20) 0.0293(20) 0.234(34) Uiso 0.30 d PDU 2 F72' F 1.5065(31) 0.8277(37) -0.0154(11) 0.167(27) Uiso 0.30 d PDU 2 F73' F 1.6129(20) 0.8646(49) 0.0138(21) 0.203(32) Uiso 0.30 d PDU 2 S80 S 1.2905(5) 0.8212(5) 0.4188(4) 0.119(3) Uani 1 d DU . O81 O 1.3117(13) 0.9103(11) 0.4326(11) 0.181(9) Uani 1 d DU . O82 O 1.2995(14) 0.7665(16) 0.4646(8) 0.195(10) Uani 1 d DU . O83 O 1.3133(13) 0.7871(18) 0.3763(9) 0.194(9) Uani 1 d DU . C80 C 1.1974(9) 0.8310(14) 0.3910(9) 0.167(10) Uani 1 d DU . F81 F 1.1821(12) 0.8823(16) 0.3477(9) 0.216(10) Uani 1 d DU . F82 F 1.1724(12) 0.8735(18) 0.4260(11) 0.230(10) Uani 1 d DU . F83 F 1.1687(12) 0.7539(14) 0.3790(13) 0.235(10) Uani 1 d DU . C90 C 1.7275(23) 0.3258(27) 0.4206(20) 0.183(17) Uiso 1 d . . H90A H 1.7720(23) 0.3115(27) 0.4157(20) 0.220 Uiso 1 calc R . H90B H 1.7255(23) 0.3006(27) 0.4549(20) 0.220 Uiso 1 calc R . Cl1 Cl 1.6648(7) 0.2863(8) 0.3700(6) 0.184(5) Uiso 1 d . . Cl2 Cl 1.7160(10) 0.4389(12) 0.4204(9) 0.266(8) Uiso 1 d . . C95 C 0.9583(40) 0.9057(52) 0.4682(34) 0.123(23) Uiso 0.50 d P . C95' C 0.9703(48) 0.8500(58) 0.4640(40) 0.152(30) Uiso 0.50 d P . Cl3 Cl 0.8926(15) 0.8634(17) 0.4150(13) 0.237(11) Uiso 0.70 d P . Cl4 Cl 0.9320(36) 0.8289(40) 0.4021(29) 0.238(24) Uiso 0.30 d P . Cl5 Cl 1.0282(17) 0.8771(20) 0.4287(14) 0.185(11) Uiso 0.45 d P . Cl6 Cl 1.0330(19) 0.9456(23) 0.4516(17) 0.183(12) Uiso 0.39 d P . Cl7 Cl 0.9860(54) 0.9685(52) 0.4826(40) 0.186(33) Uiso 0.16 d P . O100 O 1.4392(23) 1.3338(36) 0.4665(26) 0.170(18) Uiso 0.50 d PDU . C101 C 1.4944(38) 1.3378(62) 0.5126(23) 0.205(32) Uiso 0.50 d PDU . H10C H 1.5060(38) 1.2810(62) 0.5309(23) 0.246 Uiso 0.50 calc PR . H10G H 1.4897(38) 1.3832(62) 0.5381(23) 0.246 Uiso 0.50 calc PR . C102 C 1.5406(39) 1.3632(50) 0.4810(38) 0.173(32) Uiso 0.50 d PDU . H10D H 1.5872(39) 1.3473(50) 0.5007(38) 0.259 Uiso 0.50 calc PR . H10E H 1.5377(39) 1.4262(50) 0.4749(38) 0.259 Uiso 0.50 calc PR . H10F H 1.5271(39) 1.3328(50) 0.4466(38) 0.259 Uiso 0.50 calc PR . C103 C 1.3896(37) 1.3572(60) 0.4904(29) 0.199(31) Uiso 0.50 d PDU . H10K H 1.3882(37) 1.4204(60) 0.4973(29) 0.238 Uiso 0.50 calc PR . H10L H 1.3914(37) 1.3231(60) 0.5228(29) 0.238 Uiso 0.50 calc PR . C104 C 1.3360(35) 1.3277(49) 0.4422(33) 0.163(28) Uiso 0.50 d PDU . H10H H 1.2918(35) 1.3480(49) 0.4440(33) 0.245 Uiso 0.50 calc PR . H10I H 1.3361(35) 1.2640(49) 0.4404(33) 0.245 Uiso 0.50 calc PR . H10J H 1.3448(35) 1.3517(49) 0.4102(33) 0.245 Uiso 0.50 calc PR . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0346(3) 0.0337(3) 0.0426(4) 0.0000(3) 0.0126(3) 0.0002(3) Pt2 0.0343(3) 0.0351(3) 0.0531(5) -0.0017(3) 0.0161(3) -0.0013(3) P1 0.040(3) 0.040(2) 0.048(3) -0.001(2) 0.014(2) -0.006(2) P2 0.039(3) 0.046(2) 0.048(3) 0.000(2) 0.012(2) 0.003(2) P3 0.043(3) 0.043(2) 0.070(4) 0.000(2) 0.022(3) -0.008(2) P4 0.038(3) 0.041(2) 0.058(3) -0.003(2) 0.010(2) 0.004(2) O1 0.047(7) 0.041(6) 0.074(10) 0.007(6) 0.019(8) 0.002(5) N1 0.069(12) 0.070(10) 0.063(13) 0.001(9) 0.017(10) -0.002(8) C2 0.044(11) 0.061(11) 0.107(21) 0.000(12) 0.032(13) -0.003(9) N2 0.035(8) 0.032(6) 0.036(9) -0.007(6) -0.006(7) 0.008(5) C3 0.126(23) 0.084(14) 0.080(18) -0.021(13) 0.048(18) -0.054(15) C4 0.271(51) 0.112(23) 0.072(22) -0.022(17) 0.080(29) 0.016(26) C5 0.132(27) 0.116(22) 0.108(26) -0.043(20) 0.069(23) -0.018(19) C6 0.079(18) 0.084(16) 0.112(26) -0.031(17) 0.026(18) -0.012(13) N6 0.154(24) 0.089(14) 0.098(19) -0.044(13) 0.019(18) -0.009(14) C7 0.067(12) 0.050(9) 0.057(14) 0.009(9) 0.024(11) -0.011(9) C8 0.028(9) 0.075(12) 0.082(15) -0.003(11) 0.023(10) -0.004(9) C9 0.060(12) 0.059(10) 0.071(15) 0.003(10) 0.042(12) 0.024(9) C10 0.070(14) 0.045(9) 0.104(19) 0.000(10) 0.062(14) -0.011(9) C11 0.033(9) 0.059(10) 0.099(17) -0.017(11) 0.029(11) -0.012(8) C12 0.045(12) 0.061(11) 0.070(15) 0.000(10) 0.019(12) -0.003(9) C13 0.062(13) 0.054(11) 0.083(18) 0.012(10) 0.009(13) 0.001(9) C14 0.071(16) 0.114(19) 0.075(19) 0.032(15) -0.001(15) 0.016(14) C15 0.081(16) 0.075(14) 0.092(19) 0.032(14) 0.037(15) 0.001(12) C16 0.098(20) 0.054(12) 0.115(25) 0.001(13) 0.016(19) 0.010(11) C17 0.069(14) 0.052(10) 0.058(14) 0.011(9) -0.005(12) -0.017(9) C18 0.047(11) 0.059(10) 0.039(11) 0.017(8) 0.028(10) -0.005(8) C19 0.081(16) 0.071(12) 0.054(14) -0.001(10) -0.004(13) -0.033(11) C20 0.066(15) 0.092(16) 0.098(22) 0.012(15) 0.014(16) -0.030(12) C21 0.081(17) 0.077(14) 0.074(18) -0.013(12) -0.021(15) -0.021(12) C22 0.089(17) 0.098(15) 0.025(11) -0.004(11) -0.023(11) -0.015(13) C23 0.068(14) 0.075(12) 0.038(12) 0.005(10) 0.012(11) 0.008(10) C24 0.053(11) 0.042(9) 0.073(15) 0.000(9) 0.011(11) -0.015(8) C25 0.070(15) 0.090(15) 0.069(17) 0.013(13) 0.019(14) -0.009(12) C26 0.164(33) 0.128(23) 0.081(22) 0.018(18) 0.061(25) 0.014(22) C27 0.082(18) 0.135(23) 0.077(19) 0.014(18) -0.001(16) 0.040(17) C28 0.065(15) 0.098(16) 0.080(19) 0.019(14) -0.024(15) 0.027(12) C29 0.052(12) 0.116(18) 0.086(18) 0.008(15) 0.027(13) 0.033(13) C30 0.051(13) 0.087(14) 0.073(17) 0.017(12) 0.010(13) 0.015(10) C31 0.061(13) 0.066(12) 0.082(18) -0.023(11) 0.012(13) -0.009(10) C32 0.059(13) 0.035(9) 0.104(20) 0.003(10) 0.027(14) -0.002(8) C33 0.100(20) 0.052(12) 0.124(26) -0.038(14) 0.039(20) -0.024(12) C34 0.092(18) 0.091(16) 0.090(20) -0.040(15) 0.045(17) -0.022(14) C35 0.083(16) 0.058(10) 0.057(15) -0.030(10) 0.017(13) -0.006(10) C36 0.049(11) 0.042(8) 0.029(10) 0.002(7) 0.006(9) -0.001(7) C37 0.072(15) 0.074(12) 0.100(21) -0.001(12) 0.055(16) -0.005(11) C38 0.131(25) 0.133(23) 0.069(18) -0.030(17) 0.048(19) -0.044(19) C39 0.114(25) 0.149(26) 0.091(23) -0.050(20) 0.017(22) -0.019(20) C40 0.091(21) 0.152(25) 0.108(25) -0.068(21) 0.051(21) -0.046(18) C41 0.079(18) 0.115(19) 0.132(28) -0.036(18) 0.066(20) -0.029(14) C42 0.040(10) 0.049(10) 0.062(13) -0.015(8) -0.003(10) -0.015(8) C43 0.084(18) 0.055(12) 0.146(28) 0.014(14) 0.050(19) 0.005(11) C44 0.091(19) 0.069(14) 0.118(26) 0.008(14) 0.044(19) 0.016(12) C45 0.134(28) 0.076(17) 0.145(34) 0.040(19) 0.035(26) 0.002(16) C46 0.168(35) 0.118(23) 0.090(24) 0.026(19) 0.022(25) -0.025(22) C47 0.083(17) 0.071(13) 0.086(20) -0.005(13) 0.014(16) -0.027(12) C48 0.043(11) 0.043(9) 0.067(15) -0.018(9) 0.021(11) -0.022(7) C49 0.062(14) 0.074(13) 0.087(20) -0.022(12) 0.006(14) 0.004(10) C50 0.066(15) 0.087(15) 0.080(18) -0.019(13) 0.006(14) 0.021(12) C51 0.105(19) 0.059(13) 0.100(21) -0.018(14) 0.010(17) 0.035(13) C52 0.101(18) 0.052(12) 0.110(22) 0.000(13) 0.037(17) 0.007(11) C53 0.090(18) 0.051(12) 0.100(21) -0.007(12) 0.010(16) -0.002(11) C54 0.060(13) 0.054(11) 0.086(18) -0.001(10) 0.040(13) 0.005(8) C55 0.081(17) 0.074(14) 0.091(20) 0.020(13) 0.012(16) 0.034(12) C56 0.084(21) 0.095(18) 0.145(34) 0.044(20) -0.020(22) 0.019(15) C57 0.169(32) 0.095(18) 0.063(18) 0.056(15) 0.023(21) 0.040(19) C58 0.096(20) 0.112(19) 0.052(16) 0.014(14) -0.020(15) -0.014(15) C59 0.085(18) 0.091(16) 0.099(23) 0.033(15) 0.024(18) 0.006(13) C60 0.049(11) 0.049(10) 0.076(16) -0.001(9) 0.019(12) 0.007(8) S70 0.092(5) 0.117(5) 0.070(4) 0.000(4) 0.025(4) 0.012(4) O71 0.206(30) 0.200(26) 0.280(43) -0.118(27) 0.146(32) -0.003(22) O72 0.126(17) 0.082(11) 0.147(21) -0.014(12) 0.017(16) 0.004(10) O73 0.171(24) 0.152(18) 0.096(16) -0.002(14) -0.006(17) -0.028(17) C70 0.133(19) 0.115(17) 0.146(21) -0.001(15) 0.021(16) -0.010(15) F71 0.172(25) 0.144(19) 0.211(28) 0.074(19) 0.000(22) -0.039(17) F72 0.162(24) 0.152(20) 0.145(22) 0.031(18) -0.054(19) -0.007(19) F73 0.221(26) 0.229(26) 0.141(22) -0.039(20) 0.109(21) -0.086(22) S80 0.177(8) 0.089(4) 0.099(6) -0.006(4) 0.054(6) 0.005(5) O81 0.217(19) 0.140(15) 0.175(19) -0.045(14) 0.043(18) -0.028(15) O82 0.223(20) 0.213(18) 0.115(16) 0.052(15) -0.003(17) -0.008(17) O83 0.196(19) 0.229(18) 0.150(18) -0.041(16) 0.040(17) 0.077(16) C80 0.190(18) 0.163(18) 0.151(18) -0.021(17) 0.058(17) 0.040(17) F81 0.223(19) 0.236(18) 0.155(18) 0.025(15) 0.002(17) 0.063(16) F82 0.222(19) 0.278(20) 0.186(19) -0.018(17) 0.054(18) 0.029(17) F83 0.216(19) 0.203(17) 0.247(21) -0.017(17) 0.006(18) -0.030(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 N2 2.096(12) . ? Pt1 O1 2.103(11) . ? Pt1 P1 2.216(4) . ? Pt1 P2 2.238(4) . ? Pt1 Pt2 3.1257(11) . ? Pt2 O1 2.097(11) . ? Pt2 N2 2.110(12) . ? Pt2 P4 2.226(4) . ? Pt2 P3 2.244(5) . ? P1 C24 1.814(10) . ? P1 C18 1.828(9) . ? P1 C7 1.84(2) . ? P2 C9 1.81(2) . ? P2 C30 1.810(12) . ? P2 C36 1.812(9) . ? P3 C42 1.794(13) . ? P3 C48 1.794(11) . ? P3 C10 1.83(2) . ? P4 C12 1.80(2) . ? P4 C60 1.801(13) . ? P4 C54 1.802(10) . ? N1 C2 1.37(2) . ? N1 C6 1.42(4) . ? C2 N2 1.42(3) . ? C2 C3 1.42(3) . ? C3 C4 1.43(4) . ? C4 C5 1.34(4) . ? C5 C6 1.28(4) . ? C6 N6 1.33(3) . ? C7 C8 1.53(2) . ? C8 C9 1.55(2) . ? C10 C11 1.51(3) . ? C11 C12 1.51(2) . ? C13 C14 1.39 . ? C13 C18 1.39 . ? C14 C15 1.39 . ? C15 C16 1.39 . ? C16 C17 1.39 . ? C17 C18 1.39 . ? C19 C20 1.39 . ? C19 C24 1.39 . ? C20 C21 1.39 . ? C21 C22 1.39 . ? C22 C23 1.39 . ? C23 C24 1.39 . ? C25 C26 1.39 . ? C25 C30 1.39 . ? C26 C27 1.39 . ? C27 C28 1.39 . ? C28 C29 1.39 . ? C29 C30 1.39 . ? C31 C32 1.39 . ? C31 C36 1.39 . ? C32 C33 1.39 . ? C33 C34 1.39 . ? C34 C35 1.39 . ? C35 C36 1.39 . ? C37 C38 1.39 . ? C37 C42 1.39 . ? C38 C39 1.39 . ? C39 C40 1.39 . ? C40 C41 1.39 . ? C41 C42 1.39 . ? C43 C44 1.39 . ? C43 C48 1.39 . ? C44 C45 1.39 . ? C45 C46 1.39 . ? C46 C47 1.39 . ? C47 C48 1.39 . ? C49 C50 1.39 . ? C49 C54 1.39 . ? C50 C51 1.39 . ? C51 C52 1.39 . ? C52 C53 1.39 . ? C53 C54 1.39 . ? C55 C56 1.39 . ? C55 C60 1.39 . ? C56 C57 1.39 . ? C57 C58 1.39 . ? C58 C59 1.39 . ? C59 C60 1.39 . ? S70 O71 1.387(14) . ? S70 O73 1.405(14) . ? S70 O72 1.447(12) . ? S70 C70 1.82(2) . ? C70 F72 1.30(2) . ? C70 F73' 1.31(2) . ? C70 F73 1.31(2) . ? C70 F71' 1.32(2) . ? C70 F72' 1.32(2) . ? C70 F71 1.32(2) . ? S80 O82 1.402(14) . ? S80 O83 1.402(15) . ? S80 O81 1.420(14) . ? S80 C80 1.81(2) . ? C80 F83 1.29(2) . ? C80 F81 1.31(2) . ? C80 F82 1.32(2) . ? C90 Cl1 1.64(4) . ? C90 Cl2 1.72(4) . ? C95 C95' 0.89(9) . ? C95 Cl7 1.11(9) . ? C95 Cl3 1.72(8) . ? C95 Cl6 1.79(8) . ? C95 Cl4 1.99(11) . ? C95 Cl5 2.01(8) . ? C95' Cl4 1.58(10) . ? C95' Cl3 1.71(9) . ? C95' Cl5 1.73(9) . ? C95' Cl7 1.85(11) . ? C95' Cl6 2.01(9) . ? Cl3 Cl4 1.08(6) . ? Cl4 Cl5 2.00(7) . ? Cl5 Cl6 1.18(4) . ? Cl5 Cl7 2.29(9) . ? Cl6 Cl7 1.45(10) . ? Cl6 Cl7 2.25(10) 3_776 ? Cl7 Cl7 1.31(15) 3_776 ? Cl7 Cl6 2.25(10) 3_776 ? O100 C103 1.37(2) . ? O100 C101 1.37(2) . ? C101 C102 1.46(2) . ? C101 C103 2.05(10) . ? C103 C104 1.45(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 N2 Pt1 O1 77.4(4) . . ? N2 Pt1 P1 95.3(4) . . ? O1 Pt1 P1 172.6(3) . . ? N2 Pt1 P2 171.2(4) . . ? O1 Pt1 P2 94.2(3) . . ? P1 Pt1 P2 93.2(2) . . ? N2 Pt1 Pt2 42.2(3) . . ? O1 Pt1 Pt2 41.8(3) . . ? P1 Pt1 Pt2 131.16(12) . . ? P2 Pt1 Pt2 131.24(12) . . ? O1 Pt2 N2 77.2(4) . . ? O1 Pt2 P4 171.2(3) . . ? N2 Pt2 P4 94.3(3) . . ? O1 Pt2 P3 95.3(3) . . ? N2 Pt2 P3 172.5(3) . . ? P4 Pt2 P3 93.2(2) . . ? O1 Pt2 Pt1 42.0(3) . . ? N2 Pt2 Pt1 41.8(3) . . ? P4 Pt2 Pt1 131.13(12) . . ? P3 Pt2 Pt1 131.12(12) . . ? C24 P1 C18 108.2(6) . . ? C24 P1 C7 104.7(8) . . ? C18 P1 C7 102.2(7) . . ? C24 P1 Pt1 114.2(4) . . ? C18 P1 Pt1 110.2(4) . . ? C7 P1 Pt1 116.4(6) . . ? C9 P2 C30 105.1(9) . . ? C9 P2 C36 105.3(8) . . ? C30 P2 C36 107.4(6) . . ? C9 P2 Pt1 117.3(6) . . ? C30 P2 Pt1 112.3(5) . . ? C36 P2 Pt1 108.9(5) . . ? C42 P3 C48 105.2(7) . . ? C42 P3 C10 106.2(10) . . ? C48 P3 C10 103.8(8) . . ? C42 P3 Pt2 114.7(4) . . ? C48 P3 Pt2 110.2(5) . . ? C10 P3 Pt2 115.7(6) . . ? C12 P4 C60 106.1(9) . . ? C12 P4 C54 104.1(8) . . ? C60 P4 C54 105.3(7) . . ? C12 P4 Pt2 115.1(6) . . ? C60 P4 Pt2 113.7(5) . . ? C54 P4 Pt2 111.6(5) . . ? Pt2 O1 Pt1 96.2(4) . . ? C2 N1 C6 120.5(20) . . ? N1 C2 N2 114.7(18) . . ? N1 C2 C3 119.9(24) . . ? N2 C2 C3 124.9(18) . . ? C2 N2 Pt1 109.1(11) . . ? C2 N2 Pt2 113.7(12) . . ? Pt1 N2 Pt2 96.0(4) . . ? C2 C3 C4 116.6(23) . . ? C5 C4 C3 118.7(30) . . ? C6 C5 C4 126.5(33) . . ? C5 C6 N6 127.2(32) . . ? C5 C6 N1 117.7(24) . . ? N6 C6 N1 115.1(28) . . ? C8 C7 P1 113.2(13) . . ? C7 C8 C9 111.8(13) . . ? C8 C9 P2 114.1(13) . . ? C11 C10 P3 112.9(12) . . ? C12 C11 C10 114.3(17) . . ? C11 C12 P4 114.9(13) . . ? C14 C13 C18 120.0 . . ? C15 C14 C13 120.0 . . ? C14 C15 C16 120.0 . . ? C15 C16 C17 120.0 . . ? C18 C17 C16 120.0 . . ? C17 C18 C13 120.0 . . ? C17 C18 P1 121.1(7) . . ? C13 C18 P1 118.9(7) . . ? C20 C19 C24 120.0 . . ? C19 C20 C21 120.0 . . ? C22 C21 C20 120.0 . . ? C21 C22 C23 120.0 . . ? C24 C23 C22 120.0 . . ? C23 C24 C19 120.0 . . ? C23 C24 P1 119.5(7) . . ? C19 C24 P1 119.8(7) . . ? C26 C25 C30 120.0 . . ? C25 C26 C27 120.0 . . ? C28 C27 C26 120.0 . . ? C27 C28 C29 120.0 . . ? C30 C29 C28 120.0 . . ? C29 C30 C25 120.0 . . ? C29 C30 P2 119.6(9) . . ? C25 C30 P2 120.3(9) . . ? C32 C31 C36 120.0 . . ? C33 C32 C31 120.0 . . ? C34 C33 C32 120.0 . . ? C33 C34 C35 120.0 . . ? C36 C35 C34 120.0 . . ? C35 C36 C31 120.0 . . ? C35 C36 P2 118.1(7) . . ? C31 C36 P2 121.8(7) . . ? C38 C37 C42 120.0 . . ? C39 C38 C37 120.0 . . ? C40 C39 C38 120.0 . . ? C41 C40 C39 120.0 . . ? C42 C41 C40 120.0 . . ? C41 C42 C37 120.0 . . ? C41 C42 P3 119.9(8) . . ? C37 C42 P3 120.0(8) . . ? C44 C43 C48 120.0 . . ? C43 C44 C45 120.0 . . ? C46 C45 C44 120.0 . . ? C45 C46 C47 120.0 . . ? C48 C47 C46 120.0 . . ? C47 C48 C43 120.0 . . ? C47 C48 P3 117.1(9) . . ? C43 C48 P3 122.9(9) . . ? C50 C49 C54 120.0 . . ? C49 C50 C51 120.0 . . ? C52 C51 C50 120.0 . . ? C53 C52 C51 120.0 . . ? C54 C53 C52 120.0 . . ? C53 C54 C49 120.0 . . ? C53 C54 P4 120.7(8) . . ? C49 C54 P4 119.2(8) . . ? C56 C55 C60 120.0 . . ? C57 C56 C55 120.0 . . ? C56 C57 C58 120.0 . . ? C59 C58 C57 120.0 . . ? C60 C59 C58 120.0 . . ? C59 C60 C55 120.0 . . ? C59 C60 P4 119.0(9) . . ? C55 C60 P4 121.0(9) . . ? O71 S70 O73 116.6(14) . . ? O71 S70 O72 114.5(13) . . ? O73 S70 O72 112.4(12) . . ? O71 S70 C70 104.6(12) . . ? O73 S70 C70 104.2(10) . . ? O72 S70 C70 102.7(10) . . ? F72 C70 F73 112.0(20) . . ? F73' C70 F71' 112.0(23) . . ? F73' C70 F72' 108.4(23) . . ? F71' C70 F72' 110.6(23) . . ? F72 C70 F71 110.6(18) . . ? F73 C70 F71 109.9(19) . . ? F72 C70 S70 107.8(15) . . ? F73' C70 S70 109.1(17) . . ? F73 C70 S70 108.3(14) . . ? F71' C70 S70 108.4(17) . . ? F72' C70 S70 108.3(16) . . ? F71 C70 S70 108.1(14) . . ? O82 S80 O83 116.6(15) . . ? O82 S80 O81 112.9(15) . . ? O83 S80 O81 113.3(15) . . ? O82 S80 C80 103.9(12) . . ? O83 S80 C80 105.3(12) . . ? O81 S80 C80 102.9(11) . . ? F83 C80 F81 110.5(20) . . ? F83 C80 F82 111.2(20) . . ? F81 C80 F82 104.5(19) . . ? F83 C80 S80 111.2(15) . . ? F81 C80 S80 109.8(15) . . ? F82 C80 S80 109.5(15) . . ? Cl1 C90 Cl2 106.6(26) . . ? C95' C95 Cl7 136.0(100) . . ? C95' C95 Cl3 74.3(87) . . ? Cl7 C95 Cl3 141.0(90) . . ? C95' C95 Cl6 90.6(89) . . ? Cl7 C95 Cl6 54.0(63) . . ? Cl3 C95 Cl6 116.3(48) . . ? C95' C95 Cl4 50.4(82) . . ? Cl7 C95 Cl4 139.7(86) . . ? Cl3 C95 Cl4 32.9(25) . . ? Cl6 C95 Cl4 91.4(43) . . ? C95' C95 Cl5 58.7(79) . . ? Cl7 C95 Cl5 89.4(73) . . ? Cl3 C95 Cl5 90.8(39) . . ? Cl6 C95 Cl5 35.5(19) . . ? Cl4 C95 Cl5 59.8(32) . . ? C95 C95' Cl4 104.0(100) . . ? C95 C95' Cl3 75.7(88) . . ? Cl4 C95' Cl3 38.1(32) . . ? C95 C95' Cl5 95.2(90) . . ? Cl4 C95' Cl5 74.1(51) . . ? Cl3 C95' Cl5 101.7(51) . . ? C95 C95' Cl7 24.5(77) . . ? Cl4 C95' Cl7 116.6(64) . . ? Cl3 C95' Cl7 97.2(56) . . ? Cl5 C95' Cl7 79.4(47) . . ? C95 C95' Cl6 63.1(77) . . ? Cl4 C95' Cl6 97.4(54) . . ? Cl3 C95' Cl6 106.6(46) . . ? Cl5 C95' Cl6 35.8(21) . . ? Cl7 C95' Cl6 43.9(36) . . ? Cl4 Cl3 C95' 64.5(47) . . ? Cl4 Cl3 C95 87.4(48) . . ? C95' Cl3 C95 30.0(31) . . ? Cl3 Cl4 C95' 77.4(55) . . ? Cl3 Cl4 C95 59.7(41) . . ? C95' Cl4 C95 25.6(36) . . ? Cl3 Cl4 Cl5 116.8(52) . . ? C95' Cl4 Cl5 56.3(41) . . ? C95 Cl4 Cl5 60.6(31) . . ? Cl6 Cl5 C95' 85.0(40) . . ? Cl6 Cl5 Cl4 114.7(36) . . ? C95' Cl5 Cl4 49.6(35) . . ? Cl6 Cl5 C95 61.8(31) . . ? C95' Cl5 C95 26.0(30) . . ? Cl4 Cl5 C95 59.5(32) . . ? Cl6 Cl5 Cl7 33.0(30) . . ? C95' Cl5 Cl7 52.6(36) . . ? Cl4 Cl5 Cl7 85.8(33) . . ? C95 Cl5 Cl7 28.9(26) . . ? Cl5 Cl6 Cl7 120.8(46) . . ? Cl5 Cl6 C95 82.7(36) . . ? Cl7 Cl6 C95 38.1(33) . . ? Cl5 Cl6 C95' 59.2(34) . . ? Cl7 Cl6 C95' 62.3(40) . . ? C95 Cl6 C95' 26.3(29) . . ? Cl5 Cl6 Cl7 150.7(44) . 3_776 ? Cl7 Cl6 Cl7 33.6(58) . 3_776 ? C95 Cl6 Cl7 70.9(49) . 3_776 ? C95' Cl6 Cl7 92.2(46) . 3_776 ? C95 Cl7 Cl7 156.9(100) . 3_776 ? C95 Cl7 Cl6 87.9(72) . . ? Cl7 Cl7 Cl6 108.9(100) 3_776 . ? C95 Cl7 C95' 19.5(59) . . ? Cl7 Cl7 C95' 151.6(100) 3_776 . ? Cl6 Cl7 C95' 73.8(46) . . ? C95 Cl7 Cl6 124.1(92) . 3_776 ? Cl7 Cl7 Cl6 37.6(72) 3_776 3_776 ? Cl6 Cl7 Cl6 146.4(58) . 3_776 ? C95' Cl7 Cl6 133.9(64) . 3_776 ? C95 Cl7 Cl5 61.7(61) . . ? Cl7 Cl7 Cl5 133.2(100) 3_776 . ? Cl6 Cl7 Cl5 26.3(22) . . ? C95' Cl7 Cl5 48.0(34) . . ? Cl6 Cl7 Cl5 167.7(52) 3_776 . ? C103 O100 C101 97.0(63) . . ? O100 C101 C102 91.4(35) . . ? O100 C101 C103 41.5(32) . . ? C102 C101 C103 126.0(48) . . ? O100 C103 C104 90.1(34) . . ? O100 C103 C101 41.5(32) . . ? C104 C103 C101 130.2(42) . . ? _refine_diff_density_max 1.016 _refine_diff_density_min -0.822 _refine_diff_density_rms 0.151