# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Ki-Whan Chi' _publ_contact_author_email kwchi@ulsan.ac.kr loop_ _publ_author_name V.Vajpayee H.Kim A.Mishra P.Mukherjee P.Stang M.H.Lee K.-W.Chi data_p-1 _database_code_depnum_ccdc_archive 'CCDC 777385' #TrackingRef 'revised-complex4_777385.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C128.52 H147.02 F12 Fe2 N4 O14.99 P8 Pd2 Pt2 S4' _chemical_formula_weight 3306.28 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0020 0.0028 '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 -0.0031 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O -0.0042 0.0102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F -0.0055 0.0172 '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 0.1497 0.1990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.1487 1.2947 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.8289 1.5436 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -7.6156 10.5557 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.682(3) _cell_length_b 20.077(4) _cell_length_c 26.280(5) _cell_angle_alpha 94.76(3) _cell_angle_beta 93.90(3) _cell_angle_gamma 94.29(3) _cell_volume 7154(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 15079 _cell_measurement_theta_min 1.70 _cell_measurement_theta_max 30.38 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.535 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3316 _exptl_absorpt_coefficient_mu 4.228 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4852 _exptl_absorpt_correction_T_max 0.8836 _exptl_absorpt_process_details HKL2000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90000 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'bending magnet 6B MX beamline' _diffrn_radiation_monochromator 'Si(111) double crystal monochromator' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29184 _diffrn_reflns_av_R_equivalents 0.0195 _diffrn_reflns_av_sigmaI/netI 0.0322 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 30.38 _reflns_number_total 15082 _reflns_number_gt 12073 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'ADSC Quantum software' _computing_cell_refinement 'DENZO (Z. Otwinowski and W. Minor, 1997)' _computing_data_reduction 'HKL2000 (Z. Otwinowski and W. Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Materials Studio 5.0' _computing_publication_material 'Materials Studio 5.0' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The aromatic rings and PEt3 groups with a dynamic motion were refined with the SADI restraints. In addition, ISOR and SIMU restraints were adapted to restrain the anisotropic displacement parameters (ADPs) of H2O, and PEt3, OTf and diethyl ether, respectively. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1854P)^2^+6.6957P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0035(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 15082 _refine_ls_number_parameters 1651 _refine_ls_number_restraints 498 _refine_ls_R_factor_all 0.0927 _refine_ls_R_factor_gt 0.0800 _refine_ls_wR_factor_ref 0.2499 _refine_ls_wR_factor_gt 0.2329 _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_restrained_S_all 1.127 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 1.27172(4) 0.98810(3) 0.71721(2) 0.0913(3) Uani 1 1 d . . . Pt2 Pt 0.54496(5) 0.75039(3) 0.83781(2) 0.0947(3) Uani 1 1 d . . . Pd1 Pd 1.74352(6) 1.33803(4) 0.85507(3) 0.0739(3) Uani 1 1 d . . . Pd2 Pd 0.78013(7) 0.72904(4) 0.50514(3) 0.0772(3) Uani 1 1 d . . . Fe1 Fe 2.01345(12) 1.43363(9) 0.81748(7) 0.0815(5) Uani 1 1 d . . . Fe2 Fe 0.68143(16) 0.67843(10) 0.34748(8) 0.0956(6) Uani 1 1 d . . . P1 P 1.8414(2) 1.42280(16) 0.90269(12) 0.0754(8) Uani 1 1 d . . . P2 P 1.7977(2) 1.35439(16) 0.77536(12) 0.0777(9) Uani 1 1 d . . . P3 P 0.8617(2) 0.74514(16) 0.43343(13) 0.0826(9) Uani 1 1 d . . . P4 P 0.6353(3) 0.67466(17) 0.46963(14) 0.0898(10) Uani 1 1 d . . . P5 P 1.1488(3) 1.0191(2) 0.76746(17) 0.1081(13) Uani 1 1 d D . . P6 P 1.3944(3) 0.9611(2) 0.66482(16) 0.1038(12) Uani 1 1 d D . . P7 P 0.6973(3) 0.7976(2) 0.86991(16) 0.1093(13) Uani 1 1 d D . . P8 P 0.3903(4) 0.7141(3) 0.80223(17) 0.1221(16) Uani 1 1 d D . . N1 N 0.7206(8) 0.7289(5) 0.5760(4) 0.080(3) Uani 1 1 d . . . N2 N 0.3197(7) 0.6839(6) 1.0775(4) 0.082(3) Uani 1 1 d . . . N3 N 1.6418(7) 1.2620(5) 0.8219(4) 0.079(3) Uani 1 1 d . . . N4 N 0.9042(8) 0.7758(5) 0.5480(4) 0.075(3) Uani 1 1 d . . . C1 C 0.7445(10) 0.6847(6) 0.6098(5) 0.088(4) Uani 1 1 d . . . H1A H 0.7832 0.6494 0.5992 0.105 Uiso 1 1 calc R . . C2 C 0.6689(10) 0.7786(7) 0.5914(6) 0.096(4) Uani 1 1 d . . . H2A H 0.6529 0.8110 0.5685 0.115 Uiso 1 1 calc R . . C3 C 0.6364(11) 0.7846(7) 0.6422(5) 0.096(4) Uani 1 1 d . . . H3A H 0.5989 0.8207 0.6522 0.115 Uiso 1 1 calc R . . C4 C 0.7158(11) 0.6882(7) 0.6587(6) 0.097(4) Uani 1 1 d . . . H4A H 0.7349 0.6557 0.6809 0.117 Uiso 1 1 calc R . . C5 C 0.6584(11) 0.7392(7) 0.6768(5) 0.093(4) Uani 1 1 d . . . C6 C 0.6252(13) 0.7432(7) 0.7256(6) 0.107(5) Uani 1 1 d . . . C7 C 0.5943(13) 0.7479(7) 0.7700(6) 0.105(4) Uani 1 1 d . . . C8 C 0.3276(10) 0.7506(7) 1.0057(5) 0.087(4) Uani 1 1 d . . . H8A H 0.3011 0.7839 0.9863 0.105 Uiso 1 1 calc R . . C9 C 0.4473(11) 0.6745(10) 1.0204(6) 0.113(5) Uani 1 1 d . . . H9A H 0.5037 0.6530 1.0111 0.135 Uiso 1 1 calc R . . C10 C 0.4107(11) 0.7224(9) 0.9915(6) 0.103(5) Uani 1 1 d . . . C11 C 0.2816(10) 0.7307(7) 1.0485(5) 0.092(4) Uani 1 1 d . . . H11A H 0.2231 0.7499 1.0576 0.110 Uiso 1 1 calc R . . C12 C 0.4008(10) 0.6580(8) 1.0633(6) 0.101(4) Uani 1 1 d . . . H12A H 0.4286 0.6264 1.0837 0.121 Uiso 1 1 calc R . . C13 C 0.4922(11) 0.7484(8) 0.9074(6) 0.104(4) Uani 1 1 d . . . C14 C 1.5459(9) 1.2753(6) 0.8150(5) 0.080(3) Uani 1 1 d . . . H14A H 1.5283 1.3200 0.8212 0.096 Uiso 1 1 calc R . . C15 C 1.6656(9) 1.2007(8) 0.8110(5) 0.091(4) Uani 1 1 d . . . H15A H 1.7330 1.1922 0.8150 0.110 Uiso 1 1 calc R . . C16 C 1.4738(9) 1.2244(7) 0.7992(5) 0.084(4) Uani 1 1 d . . . H16A H 1.4069 1.2342 0.7967 0.100 Uiso 1 1 calc R . . C17 C 1.4968(9) 1.1605(7) 0.7871(5) 0.088(4) Uani 1 1 d . . . C18 C 1.4232(10) 1.1076(7) 0.7700(5) 0.096(4) Uani 1 1 d . . . C19 C 1.3649(10) 1.0602(7) 0.7521(5) 0.093(4) Uani 1 1 d . . . C20 C 1.1769(11) 0.9192(7) 0.6786(6) 0.103(4) Uani 1 1 d . . . C21 C 1.1218(10) 0.8816(7) 0.6500(6) 0.098(4) Uani 1 1 d . . . C22 C 1.0494(11) 0.8456(7) 0.6152(5) 0.092(4) Uani 1 1 d . . . C23 C 0.9696(11) 0.8769(7) 0.5960(5) 0.091(4) Uani 1 1 d . . . H23A H 0.9627 0.9227 0.6061 0.110 Uiso 1 1 calc R . . C24 C 0.9779(10) 0.7439(7) 0.5661(5) 0.084(4) Uani 1 1 d . . . H24A H 0.9803 0.6975 0.5561 0.101 Uiso 1 1 calc R . . C25 C 0.9006(10) 0.8408(7) 0.5619(5) 0.088(4) Uani 1 1 d . . . H25A H 0.8479 0.8633 0.5477 0.106 Uiso 1 1 calc R . . C26 C 1.0511(10) 0.7769(7) 0.5991(5) 0.091(4) Uani 1 1 d . . . H26A H 1.1040 0.7530 0.6113 0.109 Uiso 1 1 calc R . . C27 C 1.5967(9) 1.1469(7) 0.7938(5) 0.092(4) Uani 1 1 d . . . H27A H 1.6164 1.1028 0.7870 0.110 Uiso 1 1 calc R . . C28 C 0.4564(11) 0.7399(9) 0.9458(6) 0.106(5) Uani 1 1 d . . . C1P C 1.7748(9) 1.4934(7) 0.9254(5) 0.084(3) Uani 1 1 d . . . C2P C 1.6755(9) 1.4980(8) 0.9078(6) 0.098(4) Uani 1 1 d . . . H2PA H 1.6409 1.4625 0.8862 0.117 Uiso 1 1 calc R . . C3P C 1.8217(9) 1.5447(6) 0.9565(5) 0.080(3) Uani 1 1 d . . . H3PA H 1.8888 1.5428 0.9679 0.097 Uiso 1 1 calc R . . C4P C 1.6300(11) 1.5541(9) 0.9222(7) 0.116(5) Uani 1 1 d . . . H4PA H 1.5640 1.5576 0.9097 0.139 Uiso 1 1 calc R . . C5P C 1.7723(11) 1.6008(8) 0.9722(6) 0.107(5) Uani 1 1 d . . . H5PA H 1.8045 1.6359 0.9952 0.129 Uiso 1 1 calc R . . C6P C 1.6765(12) 1.6042(8) 0.9538(6) 0.108(5) Uani 1 1 d . . . H6PA H 1.6429 1.6425 0.9635 0.129 Uiso 1 1 calc R . . C7P C 1.9589(10) 1.3393(7) 0.9517(6) 0.092(4) Uani 1 1 d . . . H7PA H 1.9823 1.3307 0.9187 0.110 Uiso 1 1 calc R . . C8P C 1.8928(9) 1.3869(6) 0.9582(5) 0.080(3) Uani 1 1 d . . . C9P C 1.9934(11) 1.3031(8) 0.9912(7) 0.105(4) Uani 1 1 d . . . H9PA H 2.0389 1.2705 0.9846 0.126 Uiso 1 1 calc R . . C10P C 1.9621(16) 1.3139(10) 1.0403(8) 0.127(6) Uani 1 1 d . . . H10B H 1.9847 1.2891 1.0674 0.152 Uiso 1 1 calc R . . C11P C 1.8962(15) 1.3626(10) 1.0480(6) 0.120(6) Uani 1 1 d . . . H11B H 1.8751 1.3718 1.0814 0.144 Uiso 1 1 calc R . . C12P C 1.8583(11) 1.4000(7) 1.0071(5) 0.097(4) Uani 1 1 d . . . H12B H 1.8120 1.4322 1.0130 0.116 Uiso 1 1 calc R . . C13P C 1.7425(9) 1.4231(6) 0.7499(5) 0.078(3) Uani 1 1 d . . . C14P C 1.6675(9) 1.4506(7) 0.7742(5) 0.088(4) Uani 1 1 d . . . H14B H 1.6464 1.4325 0.8042 0.105 Uiso 1 1 calc R . . C15P C 1.6212(11) 1.5046(8) 0.7559(6) 0.101(4) Uani 1 1 d . . . H15B H 1.5707 1.5237 0.7739 0.121 Uiso 1 1 calc R . . C16P C 1.7684(14) 1.4486(8) 0.7038(6) 0.113(5) Uani 1 1 d . . . H16B H 1.8182 1.4293 0.6854 0.135 Uiso 1 1 calc R . . C17P C 1.7221(14) 1.5015(9) 0.6848(6) 0.116(5) Uani 1 1 d . . . H17A H 1.7402 1.5181 0.6537 0.139 Uiso 1 1 calc R . . C18P C 1.6501(11) 1.5298(7) 0.7112(7) 0.107(5) Uani 1 1 d . . . H18A H 1.6198 1.5669 0.6988 0.128 Uiso 1 1 calc R . . C19P C 1.7608(10) 1.2844(6) 0.7281(5) 0.080(3) Uani 1 1 d . . . C20P C 1.8214(10) 1.2349(7) 0.7201(5) 0.085(3) Uani 1 1 d . . . H20A H 1.8839 1.2372 0.7385 0.102 Uiso 1 1 calc R . . C21P C 1.6686(10) 1.2800(7) 0.7023(5) 0.090(4) Uani 1 1 d . . . H21A H 1.6255 1.3144 0.7081 0.109 Uiso 1 1 calc R . . C22P C 1.7917(12) 1.1809(7) 0.6849(6) 0.103(4) Uani 1 1 d . . . H22A H 1.8352 1.1469 0.6787 0.124 Uiso 1 1 calc R . . C23P C 1.7005(13) 1.1754(7) 0.6586(6) 0.102(4) Uani 1 1 d . . . H23B H 1.6818 1.1378 0.6347 0.122 Uiso 1 1 calc R . . C24P C 1.6387(12) 1.2225(8) 0.6665(5) 0.102(5) Uani 1 1 d . . . H24B H 1.5754 1.2184 0.6488 0.122 Uiso 1 1 calc R . . C25P C 0.9501(9) 0.6852(6) 0.4226(4) 0.084(3) Uani 1 1 d D . . C26P C 0.9473(12) 0.6276(6) 0.4472(6) 0.115(5) Uani 1 1 d D . . H26B H 0.8965 0.6188 0.4692 0.138 Uiso 1 1 calc R . . C27P C 1.0270(9) 0.6987(7) 0.3915(5) 0.093(4) Uani 1 1 d D . . H27B H 1.0300 0.7387 0.3746 0.112 Uiso 1 1 calc R . . C28P C 1.0989(12) 0.6540(7) 0.3853(6) 0.106(5) Uani 1 1 d D . . H28D H 1.1520 0.6638 0.3650 0.127 Uiso 1 1 calc R . . C29P C 1.0168(14) 0.5825(9) 0.4406(7) 0.147(8) Uani 1 1 d D . . H29A H 1.0131 0.5426 0.4576 0.176 Uiso 1 1 calc R . . C30P C 1.0925(14) 0.5948(8) 0.4092(7) 0.133(7) Uani 1 1 d D . . H30A H 1.1396 0.5629 0.4040 0.160 Uiso 1 1 calc R . . C31P C 0.9334(9) 0.8258(6) 0.4416(5) 0.086(4) Uani 1 1 d D . . C32P C 0.8911(11) 0.8823(6) 0.4280(7) 0.112(5) Uani 1 1 d D . . H32A H 0.8250 0.8786 0.4137 0.135 Uiso 1 1 calc R . . C33P C 1.0312(9) 0.8324(7) 0.4625(5) 0.095(4) Uani 1 1 d D . . H33A H 1.0620 0.7936 0.4714 0.114 Uiso 1 1 calc R . . C34P C 0.9438(14) 0.9455(8) 0.4350(10) 0.167(9) Uani 1 1 d D . . H34A H 0.9144 0.9843 0.4251 0.201 Uiso 1 1 calc R . . C35P C 1.0828(13) 0.8943(8) 0.4704(6) 0.127(6) Uani 1 1 d D . . H35A H 1.1483 0.8985 0.4855 0.153 Uiso 1 1 calc R . . C36P C 0.6020(11) 0.6083(8) 0.5105(6) 0.100(4) Uani 1 1 d . . . C37P C 0.5435(12) 0.6183(8) 0.5504(6) 0.113(5) Uani 1 1 d . . . H37A H 0.5158 0.6599 0.5566 0.136 Uiso 1 1 calc R . . C38P C 0.6475(14) 0.5488(9) 0.5023(7) 0.120(6) Uani 1 1 d . . . H38A H 0.6898 0.5426 0.4754 0.144 Uiso 1 1 calc R . . C39P C 0.6285(17) 0.4982(10) 0.5353(8) 0.145(8) Uani 1 1 d . . . H39A H 0.6585 0.4573 0.5304 0.174 Uiso 1 1 calc R . . C40P C 0.5248(17) 0.5657(13) 0.5825(7) 0.156(9) Uani 1 1 d . . . H40A H 0.4828 0.5710 0.6097 0.187 Uiso 1 1 calc R . . C41P C 0.5371(10) 0.7294(7) 0.4702(5) 0.090(4) Uani 1 1 d . . . C42P C 0.5514(12) 0.7981(7) 0.4757(5) 0.097(4) Uani 1 1 d . . . H42A H 0.6172 0.8176 0.4791 0.117 Uiso 1 1 calc R . . C43P C 0.4361(12) 0.7030(9) 0.4660(6) 0.110(5) Uani 1 1 d . . . H43A H 0.4204 0.6558 0.4626 0.132 Uiso 1 1 calc R . . C44P C 0.4762(12) 0.8415(9) 0.4767(6) 0.106(4) Uani 1 1 d . . . H44A H 0.4899 0.8888 0.4804 0.127 Uiso 1 1 calc R . . C45P C 0.3622(13) 0.7455(11) 0.4669(6) 0.115(5) Uani 1 1 d . . . H45A H 0.2955 0.7277 0.4639 0.138 Uiso 1 1 calc R . . C46P C 0.3838(13) 0.8133(10) 0.4723(6) 0.117(5) Uani 1 1 d . . . H46A H 0.3312 0.8417 0.4728 0.140 Uiso 1 1 calc R . . C47P C 0.5693(18) 0.5065(11) 0.5733(9) 0.143(9) Uani 1 1 d . . . H47A H 0.5575 0.4710 0.5945 0.172 Uiso 1 1 calc R . . C48P C 1.0389(15) 0.9501(9) 0.4564(8) 0.147(7) Uani 1 1 d D . . H48A H 1.0749 0.9927 0.4617 0.176 Uiso 1 1 calc R . . C1E C 1.5161(11) 0.9647(12) 0.6958(7) 0.153(7) Uani 1 1 d DU . . H1EA H 1.5708 0.9838 0.6800 0.184 Uiso 1 1 calc R . . C2E C 1.5295(15) 0.9385(10) 0.7446(8) 0.137(6) Uani 1 1 d U . . H2EA H 1.5994 0.9442 0.7565 0.206 Uiso 1 1 calc R . . H2EB H 1.5071 0.8907 0.7413 0.206 Uiso 1 1 calc R . . H2EC H 1.4914 0.9627 0.7692 0.206 Uiso 1 1 calc R . . C3E C 1.3760(13) 0.8905(8) 0.6173(6) 0.130(6) Uani 1 1 d DU . . H3EA H 1.3152 0.8950 0.5956 0.156 Uiso 1 1 calc R . . H3EB H 1.4314 0.8920 0.5949 0.156 Uiso 1 1 calc R . . C4E C 1.3683(19) 0.8256(13) 0.6378(11) 0.182(9) Uani 1 1 d U . . H4EA H 1.3585 0.7901 0.6095 0.273 Uiso 1 1 calc R . . H4EB H 1.3123 0.8228 0.6591 0.273 Uiso 1 1 calc R . . H4EC H 1.4288 0.8199 0.6585 0.273 Uiso 1 1 calc R . . C5E C 1.0663(16) 0.9466(11) 0.7790(10) 0.204(12) Uani 1 1 d DU . . H5EA H 1.0700 0.9047 0.7599 0.245 Uiso 1 1 calc R . . C6E C 0.993(2) 0.9536(14) 0.8185(11) 0.200(10) Uani 1 1 d U . . H6EA H 0.9549 0.9106 0.8195 0.300 Uiso 1 1 calc R . . H6EB H 0.9491 0.9878 0.8097 0.300 Uiso 1 1 calc R . . H6EC H 1.0278 0.9669 0.8521 0.300 Uiso 1 1 calc R . . C7E C 1.1846(16) 1.0621(13) 0.8302(7) 0.169(9) Uani 1 1 d DU . . H7EA H 1.2223 1.1051 0.8260 0.203 Uiso 1 1 calc R . . H7EB H 1.1248 1.0725 0.8475 0.203 Uiso 1 1 calc R . . C8E C 1.241(2) 1.0247(13) 0.8606(11) 0.179(9) Uani 1 1 d U . . H8EA H 1.2586 1.0499 0.8940 0.268 Uiso 1 1 calc R . . H8EB H 1.3011 1.0151 0.8440 0.268 Uiso 1 1 calc R . . H8EC H 1.2036 0.9824 0.8656 0.268 Uiso 1 1 calc R . . C9E C 1.063(2) 1.0708(18) 0.7372(13) 0.255(16) Uani 1 1 d DU . . H9EA H 0.9940 1.0585 0.7346 0.305 Uiso 1 1 calc R . . C10E C 1.0992(15) 1.1271(10) 0.7185(8) 0.150(7) Uani 1 1 d U . . H10C H 1.0450 1.1514 0.7049 0.225 Uiso 1 1 calc R . . H10D H 1.1414 1.1154 0.6910 0.225 Uiso 1 1 calc R . . H10E H 1.1378 1.1556 0.7459 0.225 Uiso 1 1 calc R . . C11E C 0.7264(13) 0.7994(9) 0.9384(5) 0.128(6) Uani 1 1 d DU . . H11C H 0.6723 0.8189 0.9563 0.154 Uiso 1 1 calc R . . H11D H 0.7294 0.7528 0.9476 0.154 Uiso 1 1 calc R . . C12E C 0.8280(16) 0.8415(11) 0.9587(9) 0.153(7) Uani 1 1 d U . . H12C H 0.8383 0.8400 0.9959 0.230 Uiso 1 1 calc R . . H12D H 0.8252 0.8881 0.9507 0.230 Uiso 1 1 calc R . . H12E H 0.8824 0.8219 0.9420 0.230 Uiso 1 1 calc R . . C13E C 0.7121(12) 0.8854(7) 0.8558(7) 0.129(6) Uani 1 1 d DU . . H13A H 0.7796 0.9039 0.8680 0.154 Uiso 1 1 calc R . . H13B H 0.7052 0.8872 0.8182 0.154 Uiso 1 1 calc R . . C14E C 0.6397(15) 0.9296(10) 0.8798(8) 0.139(6) Uani 1 1 d U . . H14C H 0.6523 0.9756 0.8704 0.209 Uiso 1 1 calc R . . H14D H 0.6472 0.9294 0.9171 0.209 Uiso 1 1 calc R . . H14E H 0.5726 0.9126 0.8673 0.209 Uiso 1 1 calc R . . C15E C 0.8010(12) 0.7606(11) 0.8411(8) 0.145(7) Uani 1 1 d DU . . H15C H 0.7981 0.7687 0.8043 0.174 Uiso 1 1 calc R . . H15D H 0.8628 0.7841 0.8575 0.174 Uiso 1 1 calc R . . C16E C 0.3014(13) 0.6805(10) 0.8433(8) 0.147(7) Uani 1 1 d DU . . H16C H 0.2816 0.7177 0.8665 0.177 Uiso 1 1 calc R . . H16D H 0.2421 0.6614 0.8218 0.177 Uiso 1 1 calc R . . C17E C 0.342(3) 0.6211(19) 0.8787(15) 0.263(16) Uani 1 1 d U . . H17B H 0.2899 0.6056 0.8998 0.394 Uiso 1 1 calc R . . H17C H 0.3996 0.6397 0.9008 0.394 Uiso 1 1 calc R . . H17D H 0.3597 0.5833 0.8561 0.394 Uiso 1 1 calc R . . C18E C 0.407(3) 0.6155(17) 0.7449(13) 0.225(13) Uani 1 1 d U . . H18B H 0.4052 0.5872 0.7125 0.338 Uiso 1 1 calc R . . H18C H 0.3631 0.5945 0.7679 0.338 Uiso 1 1 calc R . . H18D H 0.4744 0.6206 0.7609 0.338 Uiso 1 1 calc R . . C19E C 0.373(3) 0.685(2) 0.7342(8) 0.283(18) Uani 1 1 d DU . . H19A H 0.3044 0.6837 0.7200 0.339 Uiso 1 1 calc R . . H19B H 0.4177 0.7103 0.7129 0.339 Uiso 1 1 calc R . . C20E C 1.4247(19) 1.0329(10) 0.6268(10) 0.208(12) Uani 1 1 d DU . . H20B H 1.4299 1.0756 0.6489 0.249 Uiso 1 1 calc R . . H20C H 1.4881 1.0279 0.6114 0.249 Uiso 1 1 calc R . . C21E C 1.336(2) 1.0320(17) 0.5827(14) 0.223(13) Uani 1 1 d U . . H21B H 1.3487 1.0692 0.5615 0.335 Uiso 1 1 calc R . . H21C H 1.2739 1.0368 0.5986 0.335 Uiso 1 1 calc R . . H21D H 1.3319 0.9894 0.5612 0.335 Uiso 1 1 calc R . . C22E C 0.8046(16) 0.6842(10) 0.8456(9) 0.147(7) Uani 1 1 d U . . H22B H 0.8619 0.6685 0.8292 0.221 Uiso 1 1 calc R . . H22C H 0.7445 0.6603 0.8287 0.221 Uiso 1 1 calc R . . H22D H 0.8097 0.6757 0.8818 0.221 Uiso 1 1 calc R . . C23E C 0.3331(17) 0.7869(13) 0.7788(13) 0.227(14) Uani 1 1 d DU . . H23C H 0.3741 0.8058 0.7530 0.272 Uiso 1 1 calc R . . H23D H 0.2679 0.7715 0.7614 0.272 Uiso 1 1 calc R . . C24E C 0.322(3) 0.8358(16) 0.8155(13) 0.212(13) Uani 1 1 d U . . H24C H 0.2907 0.8726 0.8002 0.319 Uiso 1 1 calc R . . H24D H 0.3859 0.8525 0.8323 0.319 Uiso 1 1 calc R . . H24E H 0.2797 0.8180 0.8409 0.319 Uiso 1 1 calc R . . C1F C 1.9426(8) 1.4674(6) 0.8779(4) 0.078(3) Uani 1 1 d . . . C2F C 2.0482(9) 1.4677(6) 0.8917(5) 0.082(3) Uani 1 1 d . . . H2FA H 2.0782 1.4440 0.9176 0.099 Uiso 1 1 calc R . . C3F C 1.9325(9) 1.5113(6) 0.8377(5) 0.086(4) Uani 1 1 d . . . H3FA H 1.8719 1.5216 0.8216 0.104 Uiso 1 1 calc R . . C4F C 2.0262(10) 1.5367(6) 0.8259(6) 0.091(4) Uani 1 1 d . . . H4FA H 2.0401 1.5662 0.8004 0.109 Uiso 1 1 calc R . . C5F C 2.0965(9) 1.5095(7) 0.8598(5) 0.087(4) Uani 1 1 d . . . H5FA H 2.1658 1.5186 0.8604 0.104 Uiso 1 1 calc R . . C6F C 1.9299(9) 1.3633(7) 0.7741(5) 0.083(4) Uani 1 1 d . . . C7F C 1.9937(9) 1.3316(7) 0.8081(6) 0.087(4) Uani 1 1 d . . . H7FA H 1.9738 1.3019 0.8325 0.105 Uiso 1 1 calc R . . C8F C 2.0912(11) 1.3520(8) 0.7992(8) 0.115(6) Uani 1 1 d . . . H8FA H 2.1485 1.3391 0.8171 0.138 Uiso 1 1 calc R . . C9F C 2.0900(12) 1.3942(10) 0.7599(8) 0.129(7) Uani 1 1 d . . . H9FA H 2.1466 1.4135 0.7459 0.155 Uiso 1 1 calc R . . C10F C 1.9879(12) 1.4046(8) 0.7431(6) 0.112(5) Uani 1 1 d . . . H10F H 1.9654 1.4321 0.7177 0.134 Uiso 1 1 calc R . . C11F C 0.6967(12) 0.5950(7) 0.3830(6) 0.105(4) Uani 1 1 d . . . H11E H 0.7559 0.5826 0.3993 0.126 Uiso 1 1 calc R . . C12F C 0.5495(12) 0.6399(7) 0.3671(6) 0.104(4) Uani 1 1 d . . . H12F H 0.4921 0.6630 0.3716 0.124 Uiso 1 1 calc R . . C13F C 0.6268(11) 0.6339(7) 0.4064(5) 0.097(4) Uani 1 1 d . . . C14F C 0.6624(16) 0.5777(9) 0.3305(7) 0.122(5) Uani 1 1 d . . . H14F H 0.6946 0.5515 0.3060 0.146 Uiso 1 1 calc R . . C15F C 0.5734(16) 0.6061(10) 0.3215(7) 0.127(6) Uani 1 1 d . . . H15E H 0.5354 0.6030 0.2897 0.153 Uiso 1 1 calc R . . C16F C 0.8101(11) 0.7164(7) 0.3251(6) 0.095(4) Uani 1 1 d . . . H16E H 0.8657 0.6923 0.3183 0.114 Uiso 1 1 calc R . . C17F C 0.7899(10) 0.7469(7) 0.3732(4) 0.084(4) Uani 1 1 d . . . C18F C 0.7002(10) 0.7772(6) 0.3662(5) 0.085(4) Uani 1 1 d . . . H18E H 0.6684 0.8010 0.3922 0.102 Uiso 1 1 calc R . . C19F C 0.7343(12) 0.7276(8) 0.2893(6) 0.108(5) Uani 1 1 d . . . H19C H 0.7284 0.7122 0.2539 0.130 Uiso 1 1 calc R . . C20F C 0.6674(11) 0.7667(8) 0.3157(6) 0.099(4) Uani 1 1 d . . . H20D H 0.6095 0.7827 0.3007 0.119 Uiso 1 1 calc R . . O1ET O 0.6277(12) 0.8328(8) 1.0629(7) 0.135(5) Uani 0.73 1 d PDU . . C1ET C 0.6613(15) 0.7908(13) 1.0916(8) 0.115(6) Uani 0.73 1 d PDU . . H1EB H 0.6249 0.7773 1.1190 0.138 Uiso 0.73 1 calc PR . . C2ET C 0.7535(19) 0.7632(12) 1.0833(11) 0.141(8) Uani 0.73 1 d PDU . . H2ED H 0.7675 0.7322 1.1093 0.211 Uiso 0.73 1 calc PR . . H2EE H 0.8060 0.7995 1.0859 0.211 Uiso 0.73 1 calc PR . . H2EF H 0.7498 0.7390 1.0492 0.211 Uiso 0.73 1 calc PR . . C3ET C 0.5402(18) 0.8612(14) 1.0729(11) 0.133(7) Uani 0.73 1 d PDU . . H3EC H 0.5032 0.8485 1.1003 0.160 Uiso 0.73 1 calc PR . . C4ET C 0.510(2) 0.9079(19) 1.0418(16) 0.201(13) Uani 0.73 1 d PDU . . H4ED H 0.4483 0.9243 1.0532 0.301 Uiso 0.73 1 calc PR . . H4EE H 0.4985 0.8875 1.0065 0.301 Uiso 0.73 1 calc PR . . H4EF H 0.5601 0.9455 1.0435 0.301 Uiso 0.73 1 calc PR . . O2ET O 1.011(2) 0.6490(14) 0.7059(12) 0.216(14) Uani 0.40 1 d PDU . . C5ET C 0.993(4) 0.5866(18) 0.6919(17) 0.213(15) Uani 0.40 1 d PDU . . H5EB H 0.9696 0.5542 0.7134 0.256 Uiso 0.40 1 calc PR . . C6ET C 1.013(4) 0.5716(17) 0.6388(16) 0.176(18) Uani 0.40 1 d PDU . . H6ED H 1.0018 0.5232 0.6296 0.263 Uiso 0.40 1 calc PR . . H6EE H 1.0818 0.5862 0.6342 0.263 Uiso 0.40 1 calc PR . . H6EF H 0.9696 0.5953 0.6167 0.263 Uiso 0.40 1 calc PR . . C7ET C 1.008(4) 0.6814(19) 0.7539(16) 0.204(15) Uani 0.40 1 d PDU . . H7EC H 0.9935 0.6552 0.7814 0.244 Uiso 0.40 1 calc PR . . C8ET C 1.023(4) 0.749(2) 0.764(2) 0.23(2) Uani 0.40 1 d PDU . . H8ED H 1.0194 0.7610 0.8008 0.338 Uiso 0.40 1 calc PR . . H8EE H 0.9727 0.7710 0.7447 0.338 Uiso 0.40 1 calc PR . . H8EF H 1.0882 0.7642 0.7540 0.338 Uiso 0.40 1 calc PR . . S3A S 0.3113(3) 1.0261(2) 0.42920(17) 0.1118(13) Uani 1 1 d DU . . O7A O 0.3976(7) 1.0713(5) 0.4181(4) 0.117(3) Uani 1 1 d DU . . O8A O 0.3333(10) 0.9567(5) 0.4373(5) 0.137(4) Uani 1 1 d DU . . O9A O 0.2498(10) 1.0579(6) 0.4626(5) 0.141(4) Uani 1 1 d DU . . F7A F 0.1521(8) 0.9809(5) 0.3687(4) 0.147(4) Uani 1 1 d DU . . F8A F 0.2184(9) 1.0762(5) 0.3507(4) 0.149(4) Uani 1 1 d DU . . F9A F 0.2874(9) 0.9848(6) 0.3302(4) 0.153(4) Uani 1 1 d DU . . C3A C 0.2389(13) 1.0171(9) 0.3699(8) 0.127(5) Uani 1 1 d DU . . S2A S 0.1591(7) 0.5962(6) 0.5499(5) 0.315(7) Uani 1 1 d DU . . O4A O 0.0606(11) 0.5944(7) 0.5710(8) 0.200(7) Uani 1 1 d DU . . O5A O 0.1953(16) 0.6650(9) 0.5360(10) 0.301(11) Uani 1 1 d DU . . O6A O 0.1780(15) 0.5361(10) 0.5241(10) 0.317(13) Uani 1 1 d DU . . F4A F 0.3242(16) 0.6031(17) 0.5952(11) 0.418(16) Uani 1 1 d DU . . F5A F 0.192(2) 0.5523(11) 0.6354(12) 0.425(15) Uani 1 1 d DU . . F6A F 0.2275(12) 0.6659(7) 0.6289(7) 0.230(8) Uani 1 1 d DU . . C2A C 0.234(2) 0.6000(14) 0.6085(11) 0.363(14) Uani 1 1 d DU . . S4A S 0.3755(2) 0.4210(2) 0.83519(14) 0.0929(10) Uani 1 1 d DU . . O10A O 0.3430(7) 0.3499(5) 0.8265(4) 0.117(3) Uani 1 1 d DU . . O11A O 0.3199(7) 0.4632(5) 0.8062(4) 0.104(3) Uani 1 1 d DU . . O12A O 0.4797(6) 0.4329(5) 0.8387(4) 0.105(3) Uani 1 1 d DU . . F10A F 0.3653(9) 0.5075(10) 0.9129(6) 0.229(9) Uani 1 1 d DU . . F11A F 0.4054(9) 0.4144(11) 0.9338(5) 0.235(8) Uani 1 1 d DU . . F12A F 0.2541(7) 0.4257(7) 0.9069(4) 0.160(4) Uani 1 1 d DU . . C4A C 0.3477(13) 0.4427(15) 0.8983(8) 0.174(8) Uani 1 1 d DU . . S1A S 1.9245(4) 1.1588(3) 0.8758(2) 0.1393(18) Uani 1 1 d DU . . O1A O 1.907(2) 1.1167(11) 0.8230(8) 0.294(11) Uani 1 1 d DU . . O2A O 1.8753(7) 1.2171(5) 0.8706(4) 0.106(3) Uani 1 1 d DU . . O3A O 2.0214(11) 1.1574(12) 0.8869(10) 0.262(10) Uani 1 1 d DU . . F1A F 1.7626(12) 1.1017(7) 0.8988(9) 0.251(8) Uani 1 1 d DU . . F2A F 1.8724(14) 1.0391(7) 0.9053(8) 0.245(8) Uani 1 1 d DU . . F3A F 1.875(2) 1.1387(13) 0.9585(9) 0.359(14) Uani 1 1 d DU . . C1A C 1.857(2) 1.1059(12) 0.9111(11) 0.272(12) Uani 1 1 d DU . . O1W O 0.1358(10) 0.4341(6) 0.4422(5) 0.095(4) Uani 0.68 1 d P . . O2W O 1.9020(16) 1.1508(11) 1.0831(12) 0.177(11) Uani 0.58 1 d P . . O3W O 1.761(4) 1.081(2) 1.0348(16) 0.35(3) Uani 0.60 1 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 Pt1 0.0863(4) 0.0978(5) 0.0814(5) -0.0083(3) 0.0103(3) -0.0329(3) Pt2 0.1142(5) 0.0968(5) 0.0728(5) 0.0049(3) 0.0350(3) -0.0152(3) Pd1 0.0663(5) 0.0920(6) 0.0573(6) -0.0096(4) 0.0118(4) -0.0225(4) Pd2 0.0889(6) 0.0766(6) 0.0611(7) -0.0040(4) 0.0177(4) -0.0262(4) Fe1 0.0714(10) 0.0932(12) 0.0744(13) -0.0133(9) 0.0198(8) -0.0205(8) Fe2 0.1107(14) 0.1015(13) 0.0683(14) -0.0057(9) 0.0097(10) -0.0206(11) P1 0.0680(17) 0.094(2) 0.058(2) -0.0115(15) 0.0088(14) -0.0190(15) P2 0.0736(18) 0.093(2) 0.061(2) -0.0108(15) 0.0121(14) -0.0215(15) P3 0.093(2) 0.085(2) 0.065(2) -0.0048(15) 0.0207(16) -0.0237(16) P4 0.100(2) 0.088(2) 0.074(2) -0.0010(16) 0.0127(17) -0.0368(18) P5 0.096(2) 0.124(3) 0.102(3) 0.009(2) 0.027(2) -0.022(2) P6 0.106(3) 0.112(3) 0.089(3) -0.010(2) 0.019(2) -0.015(2) P7 0.114(3) 0.124(3) 0.091(3) 0.016(2) 0.032(2) -0.015(2) P8 0.135(3) 0.147(4) 0.075(3) -0.017(2) 0.025(2) -0.040(3) N1 0.100(7) 0.070(6) 0.066(7) -0.003(5) 0.016(5) -0.020(5) N2 0.068(6) 0.103(7) 0.069(7) -0.011(6) 0.011(5) -0.018(5) N3 0.082(7) 0.089(7) 0.063(7) -0.005(5) 0.020(5) -0.012(5) N4 0.100(7) 0.066(6) 0.056(6) 0.001(5) 0.017(5) -0.013(5) C1 0.103(9) 0.082(8) 0.074(10) -0.002(7) 0.020(7) -0.021(7) C2 0.102(9) 0.087(9) 0.097(11) 0.008(7) 0.031(8) -0.014(8) C3 0.115(10) 0.104(10) 0.069(10) 0.002(7) 0.032(8) 0.000(8) C4 0.115(10) 0.090(9) 0.085(11) 0.006(7) 0.028(8) -0.022(8) C5 0.118(10) 0.087(9) 0.071(10) -0.002(7) 0.039(8) -0.016(8) C6 0.156(13) 0.087(9) 0.079(11) 0.004(7) 0.045(10) -0.011(8) C7 0.149(13) 0.093(9) 0.071(11) 0.000(7) 0.024(9) -0.011(8) C8 0.088(9) 0.107(9) 0.061(9) -0.001(6) 0.011(6) -0.023(7) C9 0.093(9) 0.180(16) 0.074(11) 0.028(10) 0.042(8) 0.011(10) C10 0.087(9) 0.152(13) 0.066(10) 0.008(9) 0.027(7) -0.023(9) C11 0.076(8) 0.109(10) 0.084(10) -0.005(8) 0.017(7) -0.030(7) C12 0.073(8) 0.150(13) 0.078(10) 0.012(8) 0.006(7) -0.006(8) C13 0.103(10) 0.115(11) 0.090(12) 0.002(8) 0.016(8) -0.024(8) C14 0.074(8) 0.097(8) 0.063(8) -0.014(6) 0.008(6) -0.020(6) C15 0.072(7) 0.123(12) 0.075(9) 0.000(7) 0.021(6) -0.020(7) C16 0.074(7) 0.107(10) 0.062(8) -0.006(6) 0.012(6) -0.030(7) C17 0.087(9) 0.104(10) 0.066(9) -0.005(7) 0.015(6) -0.027(7) C18 0.091(9) 0.105(9) 0.083(10) -0.012(7) 0.015(7) -0.036(8) C19 0.083(8) 0.108(10) 0.086(10) 0.004(7) 0.021(7) -0.017(7) C20 0.101(10) 0.092(9) 0.112(12) 0.000(8) 0.014(8) -0.015(8) C21 0.099(9) 0.095(9) 0.089(11) -0.004(7) -0.008(8) -0.036(8) C22 0.106(10) 0.084(9) 0.082(10) 0.006(7) 0.021(8) -0.026(8) C23 0.108(10) 0.073(7) 0.088(10) 0.003(7) 0.006(8) -0.024(8) C24 0.092(9) 0.074(7) 0.085(10) 0.003(7) 0.018(7) -0.015(7) C25 0.101(9) 0.084(9) 0.078(10) 0.011(7) 0.007(7) -0.012(7) C26 0.086(8) 0.089(9) 0.091(10) 0.001(7) 0.001(7) -0.017(7) C27 0.086(9) 0.099(9) 0.080(10) -0.015(7) 0.011(6) -0.037(7) C28 0.092(9) 0.152(13) 0.074(11) 0.014(9) 0.023(8) -0.014(9) C1P 0.084(8) 0.113(9) 0.051(8) -0.021(6) 0.013(6) -0.011(7) C2P 0.069(8) 0.108(10) 0.112(12) -0.007(8) 0.012(7) -0.005(7) C3P 0.077(7) 0.093(8) 0.065(8) -0.016(6) 0.019(6) -0.024(7) C4P 0.075(8) 0.121(12) 0.145(15) -0.019(10) 0.025(9) -0.008(9) C5P 0.096(11) 0.107(11) 0.113(12) -0.014(8) 0.045(9) -0.031(8) C6P 0.095(11) 0.108(10) 0.121(13) -0.010(9) 0.050(9) -0.005(8) C7P 0.083(9) 0.104(10) 0.082(11) -0.002(8) -0.002(7) -0.026(8) C8P 0.080(8) 0.087(8) 0.067(9) -0.003(6) 0.010(6) -0.021(7) C9P 0.104(10) 0.112(11) 0.091(13) 0.011(9) -0.017(9) -0.022(8) C10P 0.139(15) 0.108(13) 0.122(19) -0.002(11) -0.018(12) -0.038(11) C11P 0.162(16) 0.128(13) 0.056(11) 0.006(9) -0.004(9) -0.063(12) C12P 0.116(10) 0.097(9) 0.066(10) -0.019(7) 0.012(8) -0.041(7) C13P 0.078(7) 0.089(8) 0.060(9) -0.018(6) 0.003(6) -0.018(6) C14P 0.077(8) 0.099(9) 0.086(10) 0.008(7) 0.009(7) -0.011(7) C15P 0.088(9) 0.116(11) 0.097(11) 0.005(9) 0.020(8) -0.019(8) C16P 0.161(14) 0.098(10) 0.083(11) 0.001(8) 0.043(10) 0.014(10) C17P 0.153(15) 0.109(12) 0.090(12) 0.013(9) 0.027(10) 0.018(11) C18P 0.102(10) 0.086(9) 0.129(14) 0.019(9) 0.003(9) -0.016(8) C19P 0.094(9) 0.088(8) 0.054(8) -0.004(6) 0.010(6) -0.017(7) C20P 0.089(8) 0.090(9) 0.072(9) -0.002(7) 0.010(7) -0.010(7) C21P 0.087(9) 0.096(9) 0.080(10) -0.004(7) 0.001(7) -0.025(7) C22P 0.108(11) 0.090(9) 0.104(12) -0.017(8) 0.011(9) -0.019(8) C23P 0.129(13) 0.075(8) 0.094(12) -0.023(7) 0.015(9) -0.011(9) C24P 0.118(11) 0.111(11) 0.063(10) -0.019(7) -0.003(7) -0.040(10) C25P 0.115(9) 0.085(8) 0.049(8) 0.006(6) 0.015(6) -0.016(7) C26P 0.148(13) 0.093(10) 0.111(13) 0.012(8) 0.069(11) 0.011(9) C27P 0.102(9) 0.116(10) 0.056(9) -0.008(7) 0.018(7) -0.019(8) C28P 0.130(12) 0.119(11) 0.071(10) 0.006(8) 0.036(9) 0.010(10) C29P 0.22(2) 0.115(12) 0.126(15) 0.030(10) 0.092(15) 0.037(14) C30P 0.171(16) 0.137(14) 0.108(13) 0.032(11) 0.066(12) 0.051(12) C31P 0.105(10) 0.079(8) 0.072(9) 0.005(6) 0.026(7) -0.022(7) C32P 0.101(10) 0.083(9) 0.149(15) 0.019(9) 0.003(9) -0.024(8) C33P 0.095(9) 0.099(9) 0.087(10) 0.009(7) 0.026(7) -0.028(7) C34P 0.136(16) 0.101(12) 0.26(3) 0.042(14) 0.001(17) -0.036(11) C35P 0.121(12) 0.153(16) 0.095(13) 0.005(10) 0.001(9) -0.067(12) C36P 0.116(10) 0.098(11) 0.075(10) 0.009(7) -0.002(8) -0.048(8) C37P 0.130(12) 0.111(10) 0.087(12) 0.007(8) 0.004(9) -0.057(9) C38P 0.153(14) 0.097(11) 0.102(13) 0.015(9) -0.001(10) -0.044(10) C39P 0.186(19) 0.135(14) 0.101(15) 0.034(11) -0.015(13) -0.071(13) C40P 0.178(18) 0.18(2) 0.088(13) 0.023(13) 0.006(11) -0.116(17) C41P 0.098(9) 0.100(9) 0.066(9) 0.000(6) 0.019(6) -0.028(7) C42P 0.109(11) 0.108(10) 0.073(10) 0.008(7) 0.030(7) -0.024(9) C43P 0.108(11) 0.135(12) 0.080(11) 0.008(8) 0.013(8) -0.033(10) C44P 0.093(10) 0.138(12) 0.086(11) 0.001(8) 0.031(8) 0.005(10) C45P 0.095(11) 0.144(15) 0.108(13) 0.024(10) 0.021(9) -0.003(11) C46P 0.115(13) 0.143(15) 0.097(12) 0.013(10) 0.036(9) 0.005(11) C47P 0.19(2) 0.114(14) 0.106(16) 0.043(12) -0.036(14) -0.080(14) C48P 0.18(2) 0.092(12) 0.16(2) 0.014(11) -0.002(15) -0.034(12) C1E 0.118(12) 0.23(2) 0.108(15) 0.014(13) 0.012(10) -0.021(13) C2E 0.138(9) 0.146(10) 0.132(10) 0.026(8) 0.009(8) 0.025(8) C3E 0.128(12) 0.131(13) 0.123(14) -0.015(10) 0.036(10) -0.029(10) C4E 0.179(12) 0.173(12) 0.192(12) 0.020(9) 0.017(9) 0.003(9) C5E 0.141(15) 0.24(2) 0.22(2) -0.039(17) 0.109(16) -0.078(15) C6E 0.196(13) 0.201(13) 0.202(14) 0.015(9) 0.028(10) 0.000(9) C7E 0.140(15) 0.20(2) 0.150(18) -0.054(15) 0.061(14) -0.035(14) C8E 0.176(12) 0.187(12) 0.172(12) 0.019(9) 0.021(9) 0.000(9) C9E 0.28(3) 0.29(3) 0.24(3) 0.15(2) 0.12(2) 0.07(2) C10E 0.147(10) 0.147(10) 0.160(11) 0.031(9) 0.037(9) 0.004(8) C11E 0.131(12) 0.134(12) 0.114(13) 0.023(10) -0.001(10) -0.031(10) C12E 0.151(10) 0.160(10) 0.148(11) 0.017(8) 0.018(8) -0.004(8) C13E 0.121(11) 0.147(13) 0.111(13) 0.014(10) 0.025(9) -0.054(10) C14E 0.138(9) 0.133(9) 0.144(10) 0.009(8) 0.015(8) -0.008(8) C15E 0.109(11) 0.21(2) 0.121(14) 0.038(13) 0.047(10) 0.006(12) C16E 0.131(13) 0.156(15) 0.154(17) 0.015(12) 0.039(12) -0.026(12) C17E 0.268(18) 0.256(18) 0.264(18) 0.024(10) 0.020(10) 0.014(10) C18E 0.226(15) 0.217(15) 0.234(16) 0.030(10) 0.014(10) 0.025(10) C19E 0.26(3) 0.30(3) 0.28(3) -0.03(3) 0.00(3) 0.00(3) C20E 0.21(2) 0.22(2) 0.20(2) -0.003(16) 0.145(19) -0.074(17) C21E 0.217(15) 0.226(15) 0.230(16) 0.026(10) 0.033(10) 0.018(10) C22E 0.147(10) 0.145(10) 0.152(11) 0.015(8) 0.024(8) 0.006(8) C23E 0.118(15) 0.35(3) 0.22(3) 0.13(3) 0.011(16) -0.03(2) C24E 0.206(15) 0.210(15) 0.223(16) 0.038(10) 0.004(10) 0.023(10) C1F 0.069(7) 0.105(9) 0.052(8) -0.012(6) 0.007(5) -0.024(6) C2F 0.077(7) 0.086(8) 0.077(9) -0.015(6) 0.009(6) -0.020(6) C3F 0.073(7) 0.093(8) 0.087(10) -0.020(7) 0.015(6) -0.010(6) C4F 0.090(9) 0.082(8) 0.095(11) -0.011(7) 0.024(8) -0.021(7) C5F 0.071(7) 0.100(9) 0.083(10) -0.017(7) 0.018(7) -0.017(7) C6F 0.070(7) 0.115(10) 0.058(9) -0.019(7) 0.022(6) -0.024(7) C7F 0.064(7) 0.097(9) 0.094(11) -0.016(7) 0.011(7) -0.012(6) C8F 0.075(9) 0.111(11) 0.145(17) -0.043(11) 0.013(9) -0.017(8) C9F 0.098(12) 0.154(15) 0.120(15) -0.057(12) 0.050(10) -0.045(10) C10F 0.121(12) 0.120(11) 0.088(11) -0.004(8) 0.038(8) -0.044(9) C11F 0.123(11) 0.097(9) 0.085(12) -0.023(8) 0.001(9) -0.020(8) C12F 0.112(11) 0.104(10) 0.088(13) -0.002(8) 0.003(9) -0.021(8) C13F 0.115(11) 0.097(9) 0.068(10) -0.015(7) 0.005(8) -0.029(8) C14F 0.141(15) 0.111(12) 0.103(15) -0.022(9) 0.012(11) -0.018(11) C15F 0.147(16) 0.148(15) 0.076(14) -0.013(10) -0.014(10) -0.019(12) C16F 0.107(10) 0.109(10) 0.069(11) 0.015(7) 0.019(8) 0.001(8) C17F 0.100(10) 0.106(9) 0.042(8) -0.008(6) 0.016(6) -0.018(8) C18F 0.100(10) 0.093(8) 0.060(11) -0.003(6) 0.019(7) -0.008(7) C19F 0.117(12) 0.143(13) 0.062(11) 0.000(8) 0.014(9) -0.002(10) C20F 0.097(9) 0.126(11) 0.070(12) 0.004(8) 0.011(8) -0.016(8) O1ET 0.122(10) 0.130(11) 0.149(13) -0.006(9) 0.041(9) -0.026(9) C1ET 0.100(12) 0.157(15) 0.091(13) 0.048(11) 0.017(10) -0.027(12) C2ET 0.143(19) 0.125(17) 0.15(2) 0.014(15) 0.042(16) -0.026(15) C3ET 0.100(13) 0.158(17) 0.141(17) 0.009(13) 0.030(12) -0.009(13) C4ET 0.14(2) 0.21(3) 0.25(3) -0.03(3) 0.03(2) -0.01(2) O2ET 0.28(3) 0.18(2) 0.17(2) -0.031(17) 0.08(2) -0.17(2) C5ET 0.30(3) 0.16(2) 0.15(3) -0.03(2) 0.06(3) -0.14(2) C6ET 0.26(4) 0.08(2) 0.18(3) -0.03(2) 0.13(3) -0.10(2) C7ET 0.24(3) 0.16(2) 0.19(3) -0.04(2) 0.12(2) -0.15(2) C8ET 0.20(3) 0.16(3) 0.31(4) -0.02(3) 0.19(3) -0.09(3) S3A 0.123(3) 0.096(3) 0.117(3) 0.010(2) 0.034(2) -0.008(2) O7A 0.113(7) 0.130(8) 0.107(8) 0.010(6) 0.025(6) -0.010(6) O8A 0.175(11) 0.098(7) 0.133(10) -0.003(6) 0.016(8) -0.008(7) O9A 0.165(10) 0.115(8) 0.155(10) 0.023(7) 0.069(9) 0.023(7) F7A 0.140(8) 0.122(7) 0.169(10) -0.014(6) 0.006(7) -0.031(6) F8A 0.170(9) 0.127(8) 0.142(9) 0.006(6) -0.007(7) -0.024(6) F9A 0.166(9) 0.149(8) 0.138(9) -0.011(7) 0.018(7) -0.004(7) C3A 0.118(11) 0.096(10) 0.167(15) 0.020(10) 0.011(11) -0.017(9) S2A 0.159(6) 0.312(11) 0.417(14) -0.241(11) -0.053(8) 0.021(7) O4A 0.151(11) 0.145(11) 0.29(2) -0.030(11) 0.012(12) -0.052(9) O5A 0.265(19) 0.226(16) 0.38(2) -0.127(16) 0.189(17) -0.135(15) O6A 0.238(17) 0.265(18) 0.39(3) -0.238(18) -0.129(17) 0.099(15) F4A 0.24(2) 0.57(3) 0.39(3) -0.28(2) -0.091(19) 0.13(2) F5A 0.48(3) 0.216(19) 0.56(3) -0.07(2) -0.12(3) 0.10(2) F6A 0.216(13) 0.188(12) 0.255(17) -0.104(11) -0.074(12) 0.032(10) C2A 0.31(2) 0.34(3) 0.38(3) -0.20(2) -0.09(2) 0.05(3) S4A 0.0732(19) 0.128(3) 0.074(2) -0.0007(19) 0.0161(16) -0.0169(19) O10A 0.088(6) 0.121(7) 0.137(9) 0.012(6) 0.006(6) -0.028(5) O11A 0.102(6) 0.108(6) 0.100(7) 0.013(5) 0.017(5) -0.005(5) O12A 0.063(5) 0.140(8) 0.103(7) -0.021(5) 0.014(4) -0.021(5) F10A 0.107(8) 0.37(2) 0.180(13) -0.139(14) 0.035(8) -0.018(11) F11A 0.128(9) 0.50(3) 0.093(9) 0.039(11) 0.026(7) 0.114(12) F12A 0.096(6) 0.292(14) 0.105(8) 0.055(8) 0.037(5) 0.031(7) C4A 0.091(11) 0.33(2) 0.097(14) -0.004(15) 0.005(10) 0.043(15) S1A 0.102(3) 0.122(4) 0.189(5) -0.015(3) 0.025(3) -0.007(3) O1A 0.42(3) 0.230(19) 0.25(2) -0.040(16) 0.05(2) 0.15(2) O2A 0.100(6) 0.089(6) 0.125(8) 0.003(5) 0.009(5) -0.013(5) O3A 0.145(14) 0.28(2) 0.36(3) 0.05(2) 0.007(16) 0.054(14) F1A 0.209(14) 0.141(10) 0.40(2) 0.108(12) -0.030(15) -0.058(10) F2A 0.272(17) 0.131(10) 0.34(2) 0.066(12) 0.018(16) 0.010(11) F3A 0.45(3) 0.30(2) 0.32(3) -0.07(2) -0.01(3) 0.12(2) C1A 0.29(2) 0.160(19) 0.36(3) 0.05(2) 0.01(3) 0.00(2) O1W 0.128(10) 0.079(7) 0.078(9) -0.004(6) 0.029(7) 0.001(7) O2W 0.140(16) 0.139(16) 0.28(3) 0.13(2) 0.092(18) 0.011(13) O3W 0.51(8) 0.32(5) 0.23(4) 0.22(4) -0.04(4) -0.04(5) _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 C19 1.976(14) . ? Pt1 C20 1.986(15) . ? Pt1 P5 2.299(4) . ? Pt1 P6 2.309(4) . ? Pt2 C7 1.947(15) . ? Pt2 C13 2.012(16) . ? Pt2 P8 2.296(5) . ? Pt2 P7 2.299(5) . ? Pd1 N3 2.078(10) . ? Pd1 N2 2.090(10) 2_777 ? Pd1 P1 2.309(3) . ? Pd1 P2 2.309(3) . ? Pd2 N1 2.082(10) . ? Pd2 N4 2.088(11) . ? Pd2 P3 2.288(3) . ? Pd2 P4 2.291(3) . ? Fe2 C16F 2.010(14) . ? P1 C1F 1.783(11) . ? P1 C8P 1.805(14) . ? P1 C1P 1.822(13) . ? P2 C13P 1.777(14) . ? P2 C6F 1.808(12) . ? P2 C19P 1.813(12) . ? P3 C25P 1.788(14) . ? P3 C17F 1.810(14) . ? P3 C31P 1.819(12) . ? P4 C13F 1.783(14) . ? P4 C41P 1.797(15) . ? P4 C36P 1.829(14) . ? P5 C9E 1.814(15) . ? P5 C7E 1.815(14) . ? P5 C5E 1.831(14) . ? P6 C1E 1.797(13) . ? P6 C3E 1.802(12) . ? P6 C20E 1.857(14) . ? P7 C11E 1.814(13) . ? P7 C15E 1.829(13) . ? P7 C13E 1.832(12) . ? P8 C16E 1.811(12) . ? P8 C19E 1.826(16) . ? P8 C23E 1.838(15) . ? N1 C2 1.319(17) . ? N1 C1 1.350(17) . ? N2 C12 1.323(17) . ? N2 C11 1.367(18) . ? N2 Pd1 2.090(10) 2_777 ? N3 C15 1.311(17) . ? N3 C14 1.362(16) . ? N4 C24 1.317(16) . ? N4 C25 1.332(16) . ? C1 C4 1.366(18) . ? C1 H1A 0.9500 . ? C2 C3 1.435(18) . ? C2 H2A 0.9500 . ? C3 C5 1.374(19) . ? C3 H3A 0.9500 . ? C4 C5 1.407(19) . ? C4 H4A 0.9500 . ? C5 C6 1.387(19) . ? C6 C7 1.267(19) . ? C8 C10 1.367(19) . ? C8 C11 1.400(18) . ? C8 H8A 0.9500 . ? C9 C10 1.38(2) . ? C9 C12 1.381(19) . ? C9 H9A 0.9500 . ? C10 C28 1.447(19) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C28 1.172(19) . ? C14 C16 1.384(16) . ? C14 H14A 0.9500 . ? C15 C27 1.403(17) . ? C15 H15A 0.9500 . ? C16 C17 1.359(18) . ? C16 H16A 0.9500 . ? C17 C27 1.417(19) . ? C17 C18 1.431(17) . ? C18 C19 1.235(18) . ? C20 C21 1.204(19) . ? C21 C22 1.414(19) . ? C22 C23 1.39(2) . ? C22 C26 1.412(19) . ? C23 C25 1.375(18) . ? C23 H23A 0.9500 . ? C24 C26 1.372(18) . ? C24 H24A 0.9500 . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 H27A 0.9500 . ? C1P C3P 1.353(16) . ? C1P C2P 1.418(19) . ? C2P C4P 1.36(2) . ? C2P H2PA 0.9500 . ? C3P C5P 1.404(19) . ? C3P H3PA 0.9500 . ? C4P C6P 1.34(2) . ? C4P H4PA 0.9500 . ? C5P C6P 1.37(2) . ? C5P H5PA 0.9500 . ? C6P H6PA 0.9500 . ? C7P C8P 1.372(18) . ? C7P C9P 1.39(2) . ? C7P H7PA 0.9500 . ? C8P C12P 1.409(18) . ? C9P C10P 1.39(2) . ? C9P H9PA 0.9500 . ? C10P C11P 1.39(3) . ? C10P H10B 0.9500 . ? C11P C12P 1.45(2) . ? C11P H11B 0.9500 . ? C12P H12B 0.9500 . ? C13P C14P 1.372(18) . ? C13P C16P 1.411(19) . ? C14P C15P 1.40(2) . ? C14P H14B 0.9500 . ? C15P C18P 1.39(2) . ? C15P H15B 0.9500 . ? C16P C17P 1.39(2) . ? C16P H16B 0.9500 . ? C17P C18P 1.37(2) . ? C17P H17A 0.9500 . ? C18P H18A 0.9500 . ? C19P C20P 1.353(18) . ? C19P C21P 1.385(18) . ? C20P C22P 1.384(19) . ? C20P H20A 0.9500 . ? C21P C24P 1.442(18) . ? C21P H21A 0.9500 . ? C22P C23P 1.38(2) . ? C22P H22A 0.9500 . ? C23P C24P 1.33(2) . ? C23P H23B 0.9500 . ? C24P H24B 0.9500 . ? C25P C26P 1.370(12) . ? C25P C27P 1.400(12) . ? C26P C29P 1.370(13) . ? C26P H26B 0.9500 . ? C27P C28P 1.390(13) . ? C27P H27B 0.9500 . ? C28P C30P 1.388(13) . ? C28P H28D 0.9500 . ? C29P C30P 1.388(13) . ? C29P H29A 0.9500 . ? C30P H30A 0.9500 . ? C31P C32P 1.374(13) . ? C31P C33P 1.404(13) . ? C32P C34P 1.403(13) . ? C32P H32A 0.9500 . ? C33P C35P 1.376(13) . ? C33P H33A 0.9500 . ? C34P C48P 1.376(14) . ? C34P H34A 0.9500 . ? C35P C48P 1.374(14) . ? C35P H35A 0.9500 . ? C36P C37P 1.37(2) . ? C36P C38P 1.39(2) . ? C37P C40P 1.43(2) . ? C37P H37A 0.9500 . ? C38P C39P 1.41(2) . ? C38P H38A 0.9500 . ? C39P C47P 1.33(3) . ? C39P H39A 0.9500 . ? C40P C47P 1.39(3) . ? C40P H40A 0.9500 . ? C41P C42P 1.374(18) . ? C41P C43P 1.437(19) . ? C42P C44P 1.40(2) . ? C42P H42A 0.9500 . ? C43P C45P 1.37(2) . ? C43P H43A 0.9500 . ? C44P C46P 1.34(2) . ? C44P H44A 0.9500 . ? C45P C46P 1.37(2) . ? C45P H45A 0.9500 . ? C46P H46A 0.9500 . ? C47P H47A 0.9500 . ? C48P H48A 0.9500 . ? C1E C2E 1.43(2) . ? C1E H1EA 0.9500 . ? C2E H2EA 0.9800 . ? C2E H2EB 0.9800 . ? C2E H2EC 0.9800 . ? C3E C4E 1.45(3) . ? C3E H3EA 0.9900 . ? C3E H3EB 0.9900 . ? C4E H4EA 0.9800 . ? C4E H4EB 0.9800 . ? C4E H4EC 0.9800 . ? C5E C6E 1.49(3) . ? C5E H5EA 0.9500 . ? C6E H6EA 0.9800 . ? C6E H6EB 0.9800 . ? C6E H6EC 0.9800 . ? C7E C8E 1.38(3) . ? C7E H7EA 0.9900 . ? C7E H7EB 0.9900 . ? C8E H8EA 0.9800 . ? C8E H8EB 0.9800 . ? C8E H8EC 0.9800 . ? C9E C10E 1.35(3) . ? C9E H9EA 0.9500 . ? C10E H10C 0.9800 . ? C10E H10D 0.9800 . ? C10E H10E 0.9800 . ? C11E C12E 1.61(3) . ? C11E H11C 0.9900 . ? C11E H11D 0.9900 . ? C12E H12C 0.9800 . ? C12E H12D 0.9800 . ? C12E H12E 0.9800 . ? C13E C14E 1.51(2) . ? C13E H13A 0.9900 . ? C13E H13B 0.9900 . ? C14E H14C 0.9800 . ? C14E H14D 0.9800 . ? C14E H14E 0.9800 . ? C15E C22E 1.55(3) . ? C15E H15C 0.9900 . ? C15E H15D 0.9900 . ? C16E C17E 1.67(4) . ? C16E H16C 0.9900 . ? C16E H16D 0.9900 . ? C17E H17B 0.9800 . ? C17E H17C 0.9800 . ? C17E H17D 0.9800 . ? C18E C19E 1.55(4) . ? C18E H18B 0.9800 . ? C18E H18C 0.9800 . ? C18E H18D 0.9800 . ? C19E H19A 0.9900 . ? C19E H19B 0.9900 . ? C20E C21E 1.62(4) . ? C20E H20B 0.9900 . ? C20E H20C 0.9900 . ? C21E H21B 0.9800 . ? C21E H21C 0.9800 . ? C21E H21D 0.9800 . ? C22E H22B 0.9800 . ? C22E H22C 0.9800 . ? C22E H22D 0.9800 . ? C23E C24E 1.34(4) . ? C23E H23C 0.9900 . ? C23E H23D 0.9900 . ? C24E H24C 0.9800 . ? C24E H24D 0.9800 . ? C24E H24E 0.9800 . ? C1F C3F 1.436(19) . ? C1F C2F 1.465(17) . ? C2F C5F 1.398(18) . ? C2F H2FA 0.9500 . ? C3F C4F 1.407(17) . ? C3F H3FA 0.9500 . ? C4F C5F 1.44(2) . ? C4F H4FA 0.9500 . ? C5F H5FA 0.9500 . ? C6F C7F 1.428(19) . ? C6F C10F 1.443(17) . ? C7F C8F 1.408(19) . ? C7F H7FA 0.9500 . ? C8F C9F 1.39(3) . ? C8F H8FA 0.9500 . ? C9F C10F 1.47(3) . ? C9F H9FA 0.9500 . ? C10F H10F 0.9500 . ? C11F C13F 1.42(2) . ? C11F C14F 1.43(2) . ? C11F H11E 0.9500 . ? C12F C15F 1.40(2) . ? C12F C13F 1.45(2) . ? C12F H12F 0.9500 . ? C14F C15F 1.40(2) . ? C14F H14F 0.9500 . ? C15F H15E 0.9500 . ? C16F C19F 1.40(2) . ? C16F C17F 1.412(18) . ? C16F H16E 0.9500 . ? C17F C18F 1.418(19) . ? C18F C20F 1.365(19) . ? C18F H18E 0.9500 . ? C19F C20F 1.43(2) . ? C19F H19C 0.9500 . ? C20F H20D 0.9500 . ? O1ET C1ET 1.27(2) . ? O1ET C3ET 1.40(3) . ? C1ET C2ET 1.44(3) . ? C1ET H1EB 0.9500 . ? C2ET H2ED 0.9800 . ? C2ET H2EE 0.9800 . ? C2ET H2EF 0.9800 . ? C3ET C4ET 1.36(4) . ? C3ET H3EC 0.9500 . ? C4ET H4ED 0.9800 . ? C4ET H4EE 0.9800 . ? C4ET H4EF 0.9800 . ? O2ET C5ET 1.28(3) . ? O2ET C7ET 1.38(3) . ? C5ET C6ET 1.45(3) . ? C5ET H5EB 0.9500 . ? C6ET H6ED 0.9800 . ? C6ET H6EE 0.9800 . ? C6ET H6EF 0.9800 . ? C7ET C8ET 1.36(4) . ? C7ET H7EC 0.9500 . ? C8ET H8ED 0.9800 . ? C8ET H8EE 0.9800 . ? C8ET H8EF 0.9800 . ? S3A O9A 1.405(11) . ? S3A O8A 1.478(11) . ? S3A O7A 1.494(10) . ? S3A C3A 1.78(2) . ? F7A C3A 1.342(17) . ? F8A C3A 1.369(19) . ? F9A C3A 1.41(2) . ? S2A O6A 1.383(13) . ? S2A O4A 1.492(15) . ? S2A O5A 1.513(17) . ? S2A C2A 1.79(3) . ? F4A C2A 1.30(2) . ? F5A C2A 1.35(3) . ? F6A C2A 1.40(3) . ? S4A O11A 1.415(10) . ? S4A O12A 1.423(8) . ? S4A O10A 1.457(10) . ? S4A C4A 1.75(2) . ? F10A C4A 1.33(3) . ? F11A C4A 1.37(2) . ? F12A C4A 1.34(2) . ? S1A O3A 1.342(14) . ? S1A O2A 1.404(10) . ? S1A O1A 1.558(16) . ? S1A C1A 1.73(3) . ? F1A C1A 1.30(3) . ? F2A C1A 1.37(2) . ? F3A C1A 1.36(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 C19 Pt1 C20 176.5(6) . . ? C19 Pt1 P5 91.6(4) . . ? C20 Pt1 P5 89.1(5) . . ? C19 Pt1 P6 87.6(4) . . ? C20 Pt1 P6 91.5(5) . . ? P5 Pt1 P6 177.46(16) . . ? C7 Pt2 C13 177.3(6) . . ? C7 Pt2 P8 90.3(5) . . ? C13 Pt2 P8 88.4(4) . . ? C7 Pt2 P7 87.8(5) . . ? C13 Pt2 P7 93.7(4) . . ? P8 Pt2 P7 173.83(18) . . ? N3 Pd1 N2 83.4(4) . 2_777 ? N3 Pd1 P1 171.0(3) . . ? N2 Pd1 P1 87.9(3) 2_777 . ? N3 Pd1 P2 89.8(3) . . ? N2 Pd1 P2 173.1(3) 2_777 . ? P1 Pd1 P2 98.73(11) . . ? N1 Pd2 N4 83.8(4) . . ? N1 Pd2 P3 170.2(3) . . ? N4 Pd2 P3 87.5(3) . . ? N1 Pd2 P4 87.8(3) . . ? N4 Pd2 P4 171.5(3) . . ? P3 Pd2 P4 100.97(13) . . ? C1F P1 C8P 105.3(6) . . ? C1F P1 C1P 99.4(6) . . ? C8P P1 C1P 107.5(6) . . ? C1F P1 Pd1 122.9(4) . . ? C8P P1 Pd1 106.7(4) . . ? C1P P1 Pd1 113.9(4) . . ? C13P P2 C6F 111.5(6) . . ? C13P P2 C19P 104.0(6) . . ? C6F P2 C19P 103.4(6) . . ? C13P P2 Pd1 110.3(4) . . ? C6F P2 Pd1 114.1(4) . . ? C19P P2 Pd1 113.0(4) . . ? C25P P3 C17F 106.5(6) . . ? C25P P3 C31P 104.7(6) . . ? C17F P3 C31P 104.0(6) . . ? C25P P3 Pd2 112.4(3) . . ? C17F P3 Pd2 118.3(4) . . ? C31P P3 Pd2 109.9(4) . . ? C13F P4 C41P 105.2(7) . . ? C13F P4 C36P 104.8(7) . . ? C41P P4 C36P 106.4(7) . . ? C13F P4 Pd2 120.9(5) . . ? C41P P4 Pd2 111.4(4) . . ? C36P P4 Pd2 107.1(5) . . ? C9E P5 C7E 105.5(17) . . ? C9E P5 C5E 100.8(15) . . ? C7E P5 C5E 105.6(12) . . ? C9E P5 Pt1 114.1(9) . . ? C7E P5 Pt1 117.7(7) . . ? C5E P5 Pt1 111.5(7) . . ? C1E P6 C3E 109.9(10) . . ? C1E P6 C20E 93.4(12) . . ? C3E P6 C20E 103.5(11) . . ? C1E P6 Pt1 115.8(7) . . ? C3E P6 Pt1 120.8(6) . . ? C20E P6 Pt1 109.1(7) . . ? C11E P7 C15E 104.8(10) . . ? C11E P7 C13E 104.8(9) . . ? C15E P7 C13E 103.5(9) . . ? C11E P7 Pt2 117.5(6) . . ? C15E P7 Pt2 114.9(8) . . ? C13E P7 Pt2 110.0(6) . . ? C16E P8 C19E 117.0(17) . . ? C16E P8 C23E 103.3(11) . . ? C19E P8 C23E 81.3(18) . . ? C16E P8 Pt2 118.4(8) . . ? C19E P8 Pt2 119.3(14) . . ? C23E P8 Pt2 107.8(10) . . ? C2 N1 C1 118.1(11) . . ? C2 N1 Pd2 119.4(9) . . ? C1 N1 Pd2 121.9(9) . . ? C12 N2 C11 117.7(12) . . ? C12 N2 Pd1 122.4(10) . 2_777 ? C11 N2 Pd1 119.7(8) . 2_777 ? C15 N3 C14 119.0(11) . . ? C15 N3 Pd1 122.2(9) . . ? C14 N3 Pd1 118.6(8) . . ? C24 N4 C25 119.7(12) . . ? C24 N4 Pd2 124.2(8) . . ? C25 N4 Pd2 115.6(10) . . ? N1 C1 C4 123.1(13) . . ? N1 C1 H1A 118.4 . . ? C4 C1 H1A 118.4 . . ? N1 C2 C3 121.1(14) . . ? N1 C2 H2A 119.5 . . ? C3 C2 H2A 119.5 . . ? C5 C3 C2 121.5(13) . . ? C5 C3 H3A 119.3 . . ? C2 C3 H3A 119.3 . . ? C1 C4 C5 121.2(14) . . ? C1 C4 H4A 119.4 . . ? C5 C4 H4A 119.4 . . ? C3 C5 C6 122.1(14) . . ? C3 C5 C4 115.0(12) . . ? C6 C5 C4 122.9(14) . . ? C7 C6 C5 179.1(18) . . ? C6 C7 Pt2 177.3(12) . . ? C10 C8 C11 120.2(14) . . ? C10 C8 H8A 119.9 . . ? C11 C8 H8A 119.9 . . ? C10 C9 C12 119.2(14) . . ? C10 C9 H9A 120.4 . . ? C12 C9 H9A 120.4 . . ? C8 C10 C9 118.3(12) . . ? C8 C10 C28 121.0(16) . . ? C9 C10 C28 120.6(15) . . ? N2 C11 C8 120.8(13) . . ? N2 C11 H11A 119.6 . . ? C8 C11 H11A 119.6 . . ? N2 C12 C9 123.7(15) . . ? N2 C12 H12A 118.2 . . ? C9 C12 H12A 118.2 . . ? C28 C13 Pt2 172.1(14) . . ? N3 C14 C16 120.7(12) . . ? N3 C14 H14A 119.7 . . ? C16 C14 H14A 119.7 . . ? N3 C15 C27 123.4(13) . . ? N3 C15 H15A 118.3 . . ? C27 C15 H15A 118.3 . . ? C17 C16 C14 121.3(13) . . ? C17 C16 H16A 119.3 . . ? C14 C16 H16A 119.3 . . ? C16 C17 C27 117.9(11) . . ? C16 C17 C18 122.0(13) . . ? C27 C17 C18 120.1(13) . . ? C19 C18 C17 174.5(15) . . ? C18 C19 Pt1 174.7(13) . . ? C21 C20 Pt1 171.8(14) . . ? C20 C21 C22 171.7(17) . . ? C23 C22 C26 116.0(13) . . ? C23 C22 C21 120.4(13) . . ? C26 C22 C21 123.5(15) . . ? C25 C23 C22 119.2(13) . . ? C25 C23 H23A 120.4 . . ? C22 C23 H23A 120.4 . . ? N4 C24 C26 120.8(12) . . ? N4 C24 H24A 119.6 . . ? C26 C24 H24A 119.6 . . ? N4 C25 C23 123.0(14) . . ? N4 C25 H25A 118.5 . . ? C23 C25 H25A 118.5 . . ? C24 C26 C22 121.2(14) . . ? C24 C26 H26A 119.4 . . ? C22 C26 H26A 119.4 . . ? C15 C27 C17 117.6(13) . . ? C15 C27 H27A 121.2 . . ? C17 C27 H27A 121.2 . . ? C13 C28 C10 174.4(19) . . ? C3P C1P C2P 118.8(13) . . ? C3P C1P P1 120.3(10) . . ? C2P C1P P1 120.7(10) . . ? C4P C2P C1P 119.4(14) . . ? C4P C2P H2PA 120.3 . . ? C1P C2P H2PA 120.3 . . ? C1P C3P C5P 120.7(13) . . ? C1P C3P H3PA 119.7 . . ? C5P C3P H3PA 119.7 . . ? C6P C4P C2P 121.4(15) . . ? C6P C4P H4PA 119.3 . . ? C2P C4P H4PA 119.3 . . ? C6P C5P C3P 119.0(13) . . ? C6P C5P H5PA 120.5 . . ? C3P C5P H5PA 120.5 . . ? C4P C6P C5P 120.7(15) . . ? C4P C6P H6PA 119.7 . . ? C5P C6P H6PA 119.7 . . ? C8P C7P C9P 123.0(14) . . ? C8P C7P H7PA 118.5 . . ? C9P C7P H7PA 118.5 . . ? C7P C8P C12P 118.7(13) . . ? C7P C8P P1 119.0(10) . . ? C12P C8P P1 121.9(12) . . ? C10P C9P C7P 120.9(18) . . ? C10P C9P H9PA 119.5 . . ? C7P C9P H9PA 119.5 . . ? C11P C10P C9P 117.1(18) . . ? C11P C10P H10B 121.5 . . ? C9P C10P H10B 121.5 . . ? C10P C11P C12P 122.7(16) . . ? C10P C11P H11B 118.7 . . ? C12P C11P H11B 118.7 . . ? C8P C12P C11P 117.6(16) . . ? C8P C12P H12B 121.2 . . ? C11P C12P H12B 121.2 . . ? C14P C13P C16P 117.7(13) . . ? C14P C13P P2 119.2(11) . . ? C16P C13P P2 123.0(11) . . ? C13P C14P C15P 121.8(13) . . ? C13P C14P H14B 119.1 . . ? C15P C14P H14B 119.1 . . ? C18P C15P C14P 119.1(15) . . ? C18P C15P H15B 120.5 . . ? C14P C15P H15B 120.5 . . ? C17P C16P C13P 121.1(14) . . ? C17P C16P H16B 119.5 . . ? C13P C16P H16B 119.5 . . ? C18P C17P C16P 119.7(15) . . ? C18P C17P H17A 120.2 . . ? C16P C17P H17A 120.1 . . ? C17P C18P C15P 120.6(15) . . ? C17P C18P H18A 119.7 . . ? C15P C18P H18A 119.7 . . ? C20P C19P C21P 120.1(12) . . ? C20P C19P P2 120.0(10) . . ? C21P C19P P2 119.8(11) . . ? C19P C20P C22P 119.6(14) . . ? C19P C20P H20A 120.2 . . ? C22P C20P H20A 120.2 . . ? C19P C21P C24P 119.2(14) . . ? C19P C21P H21A 120.4 . . ? C24P C21P H21A 120.4 . . ? C23P C22P C20P 121.4(15) . . ? C23P C22P H22A 119.3 . . ? C20P C22P H22A 119.3 . . ? C24P C23P C22P 120.3(13) . . ? C24P C23P H23B 119.8 . . ? C22P C23P H23B 119.8 . . ? C23P C24P C21P 119.4(15) . . ? C23P C24P H24B 120.3 . . ? C21P C24P H24B 120.3 . . ? C26P C25P C27P 119.1(12) . . ? C26P C25P P3 120.6(9) . . ? C27P C25P P3 120.2(9) . . ? C29P C26P C25P 121.0(13) . . ? C29P C26P H26B 119.5 . . ? C25P C26P H26B 119.5 . . ? C28P C27P C25P 120.3(13) . . ? C28P C27P H27B 119.8 . . ? C25P C27P H27B 119.8 . . ? C30P C28P C27P 119.5(13) . . ? C30P C28P H28D 120.3 . . ? C27P C28P H28D 120.3 . . ? C26P C29P C30P 120.6(14) . . ? C26P C29P H29A 119.7 . . ? C30P C29P H29A 119.7 . . ? C28P C30P C29P 119.5(14) . . ? C28P C30P H30A 120.3 . . ? C29P C30P H30A 120.3 . . ? C32P C31P C33P 118.6(11) . . ? C32P C31P P3 119.8(9) . . ? C33P C31P P3 121.6(9) . . ? C31P C32P C34P 121.1(14) . . ? C31P C32P H32A 119.5 . . ? C34P C32P H32A 119.5 . . ? C35P C33P C31P 120.7(14) . . ? C35P C33P H33A 119.6 . . ? C31P C33P H33A 119.6 . . ? C48P C34P C32P 118.6(17) . . ? C48P C34P H34A 120.7 . . ? C32P C34P H34A 120.7 . . ? C48P C35P C33P 119.6(15) . . ? C48P C35P H35A 120.2 . . ? C33P C35P H35A 120.2 . . ? C37P C36P C38P 121.1(14) . . ? C37P C36P P4 122.3(14) . . ? C38P C36P P4 116.3(12) . . ? C36P C37P C40P 119.5(19) . . ? C36P C37P H37A 120.3 . . ? C40P C37P H37A 120.3 . . ? C36P C38P C39P 117.8(19) . . ? C36P C38P H38A 121.1 . . ? C39P C38P H38A 121.1 . . ? C47P C39P C38P 122(2) . . ? C47P C39P H39A 119.2 . . ? C38P C39P H39A 119.2 . . ? C47P C40P C37P 118(2) . . ? C47P C40P H40A 120.8 . . ? C37P C40P H40A 120.8 . . ? C42P C41P C43P 114.9(14) . . ? C42P C41P P4 123.9(11) . . ? C43P C41P P4 121.1(12) . . ? C41P C42P C44P 124.8(14) . . ? C41P C42P H42A 117.6 . . ? C44P C42P H42A 117.6 . . ? C45P C43P C41P 120.3(16) . . ? C45P C43P H43A 119.8 . . ? C41P C43P H43A 119.8 . . ? C46P C44P C42P 117.0(17) . . ? C46P C44P H44A 121.5 . . ? C42P C44P H44A 121.5 . . ? C46P C45P C43P 120.4(16) . . ? C46P C45P H45A 119.8 . . ? C43P C45P H45A 119.8 . . ? C44P C46P C45P 122.6(18) . . ? C44P C46P H46A 118.7 . . ? C45P C46P H46A 118.7 . . ? C39P C47P C40P 121.4(17) . . ? C39P C47P H47A 119.3 . . ? C40P C47P H47A 119.3 . . ? C35P C48P C34P 121.4(16) . . ? C35P C48P H48A 119.3 . . ? C34P C48P H48A 119.3 . . ? C2E C1E P6 119.0(14) . . ? C2E C1E H1EA 120.5 . . ? P6 C1E H1EA 120.5 . . ? C1E C2E H2EA 109.5 . . ? C1E C2E H2EB 109.5 . . ? H2EA C2E H2EB 109.5 . . ? C1E C2E H2EC 109.5 . . ? H2EA C2E H2EC 109.5 . . ? H2EB C2E H2EC 109.5 . . ? C4E C3E P6 114.8(16) . . ? C4E C3E H3EA 108.6 . . ? P6 C3E H3EA 108.6 . . ? C4E C3E H3EB 108.6 . . ? P6 C3E H3EB 108.6 . . ? H3EA C3E H3EB 107.6 . . ? C3E C4E H4EA 109.5 . . ? C3E C4E H4EB 109.5 . . ? H4EA C4E H4EB 109.5 . . ? C3E C4E H4EC 109.5 . . ? H4EA C4E H4EC 109.5 . . ? H4EB C4E H4EC 109.5 . . ? C6E C5E P5 119.9(18) . . ? C6E C5E H5EA 120.0 . . ? P5 C5E H5EA 120.0 . . ? C5E C6E H6EA 109.5 . . ? C5E C6E H6EB 109.5 . . ? H6EA C6E H6EB 109.5 . . ? C5E C6E H6EC 109.5 . . ? H6EA C6E H6EC 109.5 . . ? H6EB C6E H6EC 109.5 . . ? C8E C7E P5 112(2) . . ? C8E C7E H7EA 109.1 . . ? P5 C7E H7EA 109.1 . . ? C8E C7E H7EB 109.1 . . ? P5 C7E H7EB 109.1 . . ? H7EA C7E H7EB 107.8 . . ? C7E C8E H8EA 109.5 . . ? C7E C8E H8EB 109.5 . . ? H8EA C8E H8EB 109.5 . . ? C7E C8E H8EC 109.5 . . ? H8EA C8E H8EC 109.5 . . ? H8EB C8E H8EC 109.5 . . ? C10E C9E P5 118(2) . . ? C10E C9E H9EA 121.0 . . ? P5 C9E H9EA 121.0 . . ? C9E C10E H10C 109.5 . . ? C9E C10E H10D 109.5 . . ? H10C C10E H10D 109.5 . . ? C9E C10E H10E 109.5 . . ? H10C C10E H10E 109.5 . . ? H10D C10E H10E 109.5 . . ? C12E C11E P7 114.5(12) . . ? C12E C11E H11C 108.6 . . ? P7 C11E H11C 108.6 . . ? C12E C11E H11D 108.6 . . ? P7 C11E H11D 108.6 . . ? H11C C11E H11D 107.6 . . ? C11E C12E H12C 109.5 . . ? C11E C12E H12D 109.5 . . ? H12C C12E H12D 109.5 . . ? C11E C12E H12E 109.5 . . ? H12C C12E H12E 109.5 . . ? H12D C12E H12E 109.5 . . ? C14E C13E P7 114.5(11) . . ? C14E C13E H13A 108.6 . . ? P7 C13E H13A 108.6 . . ? C14E C13E H13B 108.6 . . ? P7 C13E H13B 108.6 . . ? H13A C13E H13B 107.6 . . ? C13E C14E H14C 109.5 . . ? C13E C14E H14D 109.5 . . ? H14C C14E H14D 109.5 . . ? C13E C14E H14E 109.5 . . ? H14C C14E H14E 109.5 . . ? H14D C14E H14E 109.5 . . ? C22E C15E P7 114.6(12) . . ? C22E C15E H15C 108.6 . . ? P7 C15E H15C 108.6 . . ? C22E C15E H15D 108.6 . . ? P7 C15E H15D 108.6 . . ? H15C C15E H15D 107.6 . . ? C17E C16E P8 114.4(18) . . ? C17E C16E H16C 108.7 . . ? P8 C16E H16C 108.7 . . ? C17E C16E H16D 108.7 . . ? P8 C16E H16D 108.7 . . ? H16C C16E H16D 107.6 . . ? C16E C17E H17B 109.5 . . ? C16E C17E H17C 109.5 . . ? H17B C17E H17C 109.5 . . ? C16E C17E H17D 109.5 . . ? H17B C17E H17D 109.5 . . ? H17C C17E H17D 109.5 . . ? C19E C18E H18B 109.5 . . ? C19E C18E H18C 109.5 . . ? H18B C18E H18C 109.5 . . ? C19E C18E H18D 109.5 . . ? H18B C18E H18D 109.5 . . ? H18C C18E H18D 109.5 . . ? C18E C19E P8 91(2) . . ? C18E C19E H19A 113.4 . . ? P8 C19E H19A 113.4 . . ? C18E C19E H19B 113.4 . . ? P8 C19E H19B 113.4 . . ? H19A C19E H19B 110.7 . . ? C21E C20E P6 106.4(17) . . ? C21E C20E H20B 110.5 . . ? P6 C20E H20B 110.5 . . ? C21E C20E H20C 110.5 . . ? P6 C20E H20C 110.5 . . ? H20B C20E H20C 108.6 . . ? C20E C21E H21B 109.5 . . ? C20E C21E H21C 109.5 . . ? H21B C21E H21C 109.5 . . ? C20E C21E H21D 109.5 . . ? H21B C21E H21D 109.5 . . ? H21C C21E H21D 109.5 . . ? C15E C22E H22B 109.5 . . ? C15E C22E H22C 109.5 . . ? H22B C22E H22C 109.5 . . ? C15E C22E H22D 109.5 . . ? H22B C22E H22D 109.5 . . ? H22C C22E H22D 109.5 . . ? C24E C23E P8 114(2) . . ? C24E C23E H23C 108.7 . . ? P8 C23E H23C 108.7 . . ? C24E C23E H23D 108.7 . . ? P8 C23E H23D 108.7 . . ? H23C C23E H23D 107.6 . . ? C23E C24E H24C 109.5 . . ? C23E C24E H24D 109.5 . . ? H24C C24E H24D 109.5 . . ? C23E C24E H24E 109.5 . . ? H24C C24E H24E 109.5 . . ? H24D C24E H24E 109.5 . . ? C3F C1F C2F 106.3(10) . . ? C3F C1F P1 123.8(9) . . ? C2F C1F P1 129.9(10) . . ? C5F C2F C1F 107.2(12) . . ? C5F C2F H2FA 126.4 . . ? C1F C2F H2FA 126.4 . . ? C4F C3F C1F 109.6(12) . . ? C4F C3F H3FA 125.2 . . ? C1F C3F H3FA 125.2 . . ? C3F C4F C5F 106.9(12) . . ? C3F C4F H4FA 126.6 . . ? C5F C4F H4FA 126.6 . . ? C2F C5F C4F 110.0(11) . . ? C2F C5F H5FA 125.0 . . ? C4F C5F H5FA 125.0 . . ? C7F C6F C10F 109.4(12) . . ? C7F C6F P2 122.5(9) . . ? C10F C6F P2 128.0(13) . . ? C8F C7F C6F 107.9(14) . . ? C8F C7F H7FA 126.0 . . ? C6F C7F H7FA 126.0 . . ? C9F C8F C7F 108.8(16) . . ? C9F C8F H8FA 125.6 . . ? C7F C8F H8FA 125.6 . . ? C8F C9F C10F 109.9(13) . . ? C8F C9F H9FA 125.1 . . ? C10F C9F H9FA 125.1 . . ? C6F C10F C9F 103.9(16) . . ? C6F C10F H10F 128.0 . . ? C9F C10F H10F 128.0 . . ? C13F C11F C14F 108.1(16) . . ? C13F C11F H11E 126.0 . . ? C14F C11F H11E 126.0 . . ? C15F C12F C13F 108.5(16) . . ? C15F C12F H12F 125.7 . . ? C13F C12F H12F 125.7 . . ? C11F C13F C12F 106.4(13) . . ? C11F C13F P4 128.0(13) . . ? C12F C13F P4 125.4(13) . . ? C15F C14F C11F 108.2(16) . . ? C15F C14F H14F 125.9 . . ? C11F C14F H14F 125.9 . . ? C14F C15F C12F 108.8(16) . . ? C14F C15F H15E 125.6 . . ? C12F C15F H15E 125.6 . . ? C19F C16F C17F 108.3(14) . . ? C19F C16F Fe2 70.7(9) . . ? C17F C16F Fe2 68.5(7) . . ? C19F C16F H16E 125.9 . . ? C17F C16F H16E 125.9 . . ? Fe2 C16F H16E 126.5 . . ? C16F C17F C18F 107.3(12) . . ? C16F C17F P3 126.8(12) . . ? C18F C17F P3 125.8(9) . . ? C20F C18F C17F 108.5(12) . . ? C20F C18F H18E 125.7 . . ? C17F C18F H18E 125.7 . . ? C16F C19F C20F 107.1(14) . . ? C16F C19F H19C 126.4 . . ? C20F C19F H19C 126.4 . . ? C18F C20F C19F 108.8(14) . . ? C18F C20F H20D 125.6 . . ? C19F C20F H20D 125.6 . . ? C1ET O1ET C3ET 120(2) . . ? O1ET C1ET C2ET 121.2(19) . . ? O1ET C1ET H1EB 119.4 . . ? C2ET C1ET H1EB 119.4 . . ? C1ET C2ET H2ED 109.5 . . ? C1ET C2ET H2EE 109.5 . . ? H2ED C2ET H2EE 109.5 . . ? C1ET C2ET H2EF 109.5 . . ? H2ED C2ET H2EF 109.5 . . ? H2EE C2ET H2EF 109.5 . . ? C4ET C3ET O1ET 118(3) . . ? C4ET C3ET H3EC 121.2 . . ? O1ET C3ET H3EC 121.2 . . ? C3ET C4ET H4ED 109.5 . . ? C3ET C4ET H4EE 109.5 . . ? H4ED C4ET H4EE 109.5 . . ? C3ET C4ET H4EF 109.5 . . ? H4ED C4ET H4EF 109.5 . . ? H4EE C4ET H4EF 109.5 . . ? C5ET O2ET C7ET 128(3) . . ? O2ET C5ET C6ET 111(3) . . ? O2ET C5ET H5EB 124.3 . . ? C6ET C5ET H5EB 124.3 . . ? C5ET C6ET H6ED 109.5 . . ? C5ET C6ET H6EE 109.5 . . ? H6ED C6ET H6EE 109.5 . . ? C5ET C6ET H6EF 109.5 . . ? H6ED C6ET H6EF 109.5 . . ? H6EE C6ET H6EF 109.5 . . ? C8ET C7ET O2ET 123(3) . . ? C8ET C7ET H7EC 118.3 . . ? O2ET C7ET H7EC 118.3 . . ? C7ET C8ET H8ED 109.5 . . ? C7ET C8ET H8EE 109.5 . . ? H8ED C8ET H8EE 109.5 . . ? C7ET C8ET H8EF 109.5 . . ? H8ED C8ET H8EF 109.5 . . ? H8EE C8ET H8EF 109.5 . . ? O9A S3A O8A 117.9(7) . . ? O9A S3A O7A 112.6(7) . . ? O8A S3A O7A 114.9(7) . . ? O9A S3A C3A 102.7(9) . . ? O8A S3A C3A 103.4(8) . . ? O7A S3A C3A 102.6(7) . . ? F7A C3A F8A 105.5(14) . . ? F7A C3A F9A 103.8(14) . . ? F8A C3A F9A 102.6(15) . . ? F7A C3A S3A 116.6(13) . . ? F8A C3A S3A 114.7(12) . . ? F9A C3A S3A 112.1(13) . . ? O6A S2A O4A 113.4(14) . . ? O6A S2A O5A 125.1(18) . . ? O4A S2A O5A 113.3(11) . . ? O6A S2A C2A 104.0(14) . . ? O4A S2A C2A 99.1(14) . . ? O5A S2A C2A 95.4(13) . . ? F4A C2A F5A 126(3) . . ? F4A C2A F6A 101(2) . . ? F5A C2A F6A 115(3) . . ? F4A C2A S2A 105(2) . . ? F5A C2A S2A 105(2) . . ? F6A C2A S2A 102.2(17) . . ? O11A S4A O12A 117.9(6) . . ? O11A S4A O10A 114.7(6) . . ? O12A S4A O10A 112.6(6) . . ? O11A S4A C4A 103.4(9) . . ? O12A S4A C4A 102.0(7) . . ? O10A S4A C4A 103.8(10) . . ? F10A C4A F12A 107.1(19) . . ? F10A C4A F11A 101.9(19) . . ? F12A C4A F11A 106.9(17) . . ? F10A C4A S4A 113.7(17) . . ? F12A C4A S4A 113.4(15) . . ? F11A C4A S4A 113.0(16) . . ? O3A S1A O2A 125.2(11) . . ? O3A S1A O1A 102.9(14) . . ? O2A S1A O1A 105.9(10) . . ? O3A S1A C1A 111.9(14) . . ? O2A S1A C1A 109.0(11) . . ? O1A S1A C1A 98.0(13) . . ? F1A C1A F3A 109(3) . . ? F1A C1A F2A 99(2) . . ? F3A C1A F2A 118(3) . . ? F1A C1A S1A 114(2) . . ? F3A C1A S1A 100(2) . . ? F2A C1A S1A 117(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 Pd1 P1 C1F -173(2) . . . . ? N2 Pd1 P1 C1F 169.9(7) 2_777 . . . ? P2 Pd1 P1 C1F -11.8(6) . . . . ? N3 Pd1 P1 C8P 65(2) . . . . ? N2 Pd1 P1 C8P 48.4(6) 2_777 . . . ? P2 Pd1 P1 C8P -133.3(5) . . . . ? N3 Pd1 P1 C1P -53(2) . . . . ? N2 Pd1 P1 C1P -70.1(6) 2_777 . . . ? P2 Pd1 P1 C1P 108.2(5) . . . . ? N3 Pd1 P2 C13P 98.5(5) . . . . ? N2 Pd1 P2 C13P 87(3) 2_777 . . . ? P1 Pd1 P2 C13P -78.6(4) . . . . ? N3 Pd1 P2 C6F -135.1(6) . . . . ? N2 Pd1 P2 C6F -147(3) 2_777 . . . ? P1 Pd1 P2 C6F 47.8(5) . . . . ? N3 Pd1 P2 C19P -17.4(6) . . . . ? N2 Pd1 P2 C19P -29(3) 2_777 . . . ? P1 Pd1 P2 C19P 165.5(5) . . . . ? N1 Pd2 P3 C25P 106(2) . . . . ? N4 Pd2 P3 C25P 78.6(5) . . . . ? P4 Pd2 P3 C25P -100.5(5) . . . . ? N1 Pd2 P3 C17F -129(2) . . . . ? N4 Pd2 P3 C17F -156.7(6) . . . . ? P4 Pd2 P3 C17F 24.2(5) . . . . ? N1 Pd2 P3 C31P -10(2) . . . . ? N4 Pd2 P3 C31P -37.5(6) . . . . ? P4 Pd2 P3 C31P 143.4(5) . . . . ? N1 Pd2 P4 C13F -164.7(7) . . . . ? N4 Pd2 P4 C13F -154(2) . . . . ? P3 Pd2 P4 C13F 19.7(6) . . . . ? N1 Pd2 P4 C41P 71.0(6) . . . . ? N4 Pd2 P4 C41P 81(2) . . . . ? P3 Pd2 P4 C41P -104.6(5) . . . . ? N1 Pd2 P4 C36P -45.0(7) . . . . ? N4 Pd2 P4 C36P -35(2) . . . . ? P3 Pd2 P4 C36P 139.4(6) . . . . ? C19 Pt1 P5 C9E 98.8(16) . . . . ? C20 Pt1 P5 C9E -77.8(16) . . . . ? P6 Pt1 P5 C9E 26(4) . . . . ? C19 Pt1 P5 C7E -25.7(12) . . . . ? C20 Pt1 P5 C7E 157.8(12) . . . . ? P6 Pt1 P5 C7E -99(4) . . . . ? C19 Pt1 P5 C5E -147.8(12) . . . . ? C20 Pt1 P5 C5E 35.6(12) . . . . ? P6 Pt1 P5 C5E 139(3) . . . . ? C19 Pt1 P6 C1E 40.1(10) . . . . ? C20 Pt1 P6 C1E -143.3(10) . . . . ? P5 Pt1 P6 C1E 113(3) . . . . ? C19 Pt1 P6 C3E 176.8(9) . . . . ? C20 Pt1 P6 C3E -6.6(9) . . . . ? P5 Pt1 P6 C3E -110(3) . . . . ? C19 Pt1 P6 C20E -63.6(11) . . . . ? C20 Pt1 P6 C20E 113.0(11) . . . . ? P5 Pt1 P6 C20E 9(4) . . . . ? C7 Pt2 P7 C11E -165.4(9) . . . . ? C13 Pt2 P7 C11E 12.4(9) . . . . ? P8 Pt2 P7 C11E 122.9(15) . . . . ? C7 Pt2 P7 C15E -41.3(8) . . . . ? C13 Pt2 P7 C15E 136.5(8) . . . . ? P8 Pt2 P7 C15E -113.1(15) . . . . ? C7 Pt2 P7 C13E 74.9(8) . . . . ? C13 Pt2 P7 C13E -107.3(8) . . . . ? P8 Pt2 P7 C13E 3.1(16) . . . . ? C7 Pt2 P8 C16E 163.0(10) . . . . ? C13 Pt2 P8 C16E -14.7(10) . . . . ? P7 Pt2 P8 C16E -125.4(15) . . . . ? C7 Pt2 P8 C19E 9.6(18) . . . . ? C13 Pt2 P8 C19E -168.1(18) . . . . ? P7 Pt2 P8 C19E 81(2) . . . . ? C7 Pt2 P8 C23E -80.4(12) . . . . ? C13 Pt2 P8 C23E 102.0(12) . . . . ? P7 Pt2 P8 C23E -8.7(19) . . . . ? N4 Pd2 N1 C2 93.6(10) . . . . ? P3 Pd2 N1 C2 66(3) . . . . ? P4 Pd2 N1 C2 -88.0(9) . . . . ? N4 Pd2 N1 C1 -76.9(9) . . . . ? P3 Pd2 N1 C1 -105(2) . . . . ? P4 Pd2 N1 C1 101.5(9) . . . . ? N2 Pd1 N3 C15 -99.1(10) 2_777 . . . ? P1 Pd1 N3 C15 -116(2) . . . . ? P2 Pd1 N3 C15 82.3(9) . . . . ? N2 Pd1 N3 C14 75.6(9) 2_777 . . . ? P1 Pd1 N3 C14 59(3) . . . . ? P2 Pd1 N3 C14 -103.0(8) . . . . ? N1 Pd2 N4 C24 93.6(10) . . . . ? P3 Pd2 N4 C24 -90.9(9) . . . . ? P4 Pd2 N4 C24 83(3) . . . . ? N1 Pd2 N4 C25 -78.6(9) . . . . ? P3 Pd2 N4 C25 96.9(8) . . . . ? P4 Pd2 N4 C25 -89(2) . . . . ? C2 N1 C1 C4 1.5(18) . . . . ? Pd2 N1 C1 C4 172.2(10) . . . . ? C1 N1 C2 C3 -1.8(18) . . . . ? Pd2 N1 C2 C3 -172.6(10) . . . . ? N1 C2 C3 C5 0(2) . . . . ? N1 C1 C4 C5 0(2) . . . . ? C2 C3 C5 C6 -178.2(14) . . . . ? C2 C3 C5 C4 1(2) . . . . ? C1 C4 C5 C3 -1(2) . . . . ? C1 C4 C5 C6 177.9(14) . . . . ? C3 C5 C6 C7 -3(100) . . . . ? C4 C5 C6 C7 178(100) . . . . ? C5 C6 C7 Pt2 137(100) . . . . ? C13 Pt2 C7 C6 0(45) . . . . ? P8 Pt2 C7 C6 -61(34) . . . . ? P7 Pt2 C7 C6 125(34) . . . . ? C11 C8 C10 C9 0(2) . . . . ? C11 C8 C10 C28 176.7(13) . . . . ? C12 C9 C10 C8 -2(2) . . . . ? C12 C9 C10 C28 -178.7(15) . . . . ? C12 N2 C11 C8 -0.5(18) . . . . ? Pd1 N2 C11 C8 174.3(9) 2_777 . . . ? C10 C8 C11 N2 1.3(19) . . . . ? C11 N2 C12 C9 -2(2) . . . . ? Pd1 N2 C12 C9 -176.2(12) 2_777 . . . ? C10 C9 C12 N2 3(3) . . . . ? C7 Pt2 C13 C28 -14(23) . . . . ? P8 Pt2 C13 C28 47(11) . . . . ? P7 Pt2 C13 C28 -139(11) . . . . ? C15 N3 C14 C16 3.1(17) . . . . ? Pd1 N3 C14 C16 -171.8(9) . . . . ? C14 N3 C15 C27 -1.9(19) . . . . ? Pd1 N3 C15 C27 172.9(10) . . . . ? N3 C14 C16 C17 -3.9(19) . . . . ? C14 C16 C17 C27 3.3(19) . . . . ? C14 C16 C17 C18 -179.2(13) . . . . ? C16 C17 C18 C19 135(18) . . . . ? C27 C17 C18 C19 -47(19) . . . . ? C17 C18 C19 Pt1 -58(28) . . . . ? C20 Pt1 C19 C18 -13(21) . . . . ? P5 Pt1 C19 C18 -115(14) . . . . ? P6 Pt1 C19 C18 63(14) . . . . ? C19 Pt1 C20 C21 18(17) . . . . ? P5 Pt1 C20 C21 120(10) . . . . ? P6 Pt1 C20 C21 -58(10) . . . . ? Pt1 C20 C21 C22 -62(18) . . . . ? C20 C21 C22 C23 -4(12) . . . . ? C20 C21 C22 C26 178(100) . . . . ? C26 C22 C23 C25 -2.1(19) . . . . ? C21 C22 C23 C25 179.6(12) . . . . ? C25 N4 C24 C26 -0.1(18) . . . . ? Pd2 N4 C24 C26 -172.0(9) . . . . ? C24 N4 C25 C23 -1.8(19) . . . . ? Pd2 N4 C25 C23 170.7(10) . . . . ? C22 C23 C25 N4 3(2) . . . . ? N4 C24 C26 C22 1(2) . . . . ? C23 C22 C26 C24 0.3(19) . . . . ? C21 C22 C26 C24 178.6(12) . . . . ? N3 C15 C27 C17 1(2) . . . . ? C16 C17 C27 C15 -1.9(18) . . . . ? C18 C17 C27 C15 -179.5(12) . . . . ? Pt2 C13 C28 C10 16(28) . . . . ? C8 C10 C28 C13 -121(18) . . . . ? C9 C10 C28 C13 56(19) . . . . ? C1F P1 C1P C3P -51.7(12) . . . . ? C8P P1 C1P C3P 57.8(12) . . . . ? Pd1 P1 C1P C3P 175.8(9) . . . . ? C1F P1 C1P C2P 123.4(11) . . . . ? C8P P1 C1P C2P -127.1(11) . . . . ? Pd1 P1 C1P C2P -9.1(13) . . . . ? C3P C1P C2P C4P 0(2) . . . . ? P1 C1P C2P C4P -174.7(12) . . . . ? C2P C1P C3P C5P 1.7(19) . . . . ? P1 C1P C3P C5P 176.9(10) . . . . ? C1P C2P C4P C6P -2(2) . . . . ? C1P C3P C5P C6P -3(2) . . . . ? C2P C4P C6P C5P 1(3) . . . . ? C3P C5P C6P C4P 2(2) . . . . ? C9P C7P C8P C12P 0.3(17) . . . . ? C9P C7P C8P P1 -172.0(10) . . . . ? C1F P1 C8P C7P -64.8(10) . . . . ? C1P P1 C8P C7P -170.2(9) . . . . ? Pd1 P1 C8P C7P 67.2(9) . . . . ? C1F P1 C8P C12P 123.1(9) . . . . ? C1P P1 C8P C12P 17.7(11) . . . . ? Pd1 P1 C8P C12P -104.9(9) . . . . ? C8P C7P C9P C10P 0(2) . . . . ? C7P C9P C10P C11P -1(2) . . . . ? C9P C10P C11P C12P 2(2) . . . . ? C7P C8P C12P C11P 0.7(16) . . . . ? P1 C8P C12P C11P 172.8(9) . . . . ? C10P C11P C12P C8P -1.8(19) . . . . ? C6F P2 C13P C14P -137.6(9) . . . . ? C19P P2 C13P C14P 111.7(10) . . . . ? Pd1 P2 C13P C14P -9.7(10) . . . . ? C6F P2 C13P C16P 46.3(12) . . . . ? C19P P2 C13P C16P -64.4(12) . . . . ? Pd1 P2 C13P C16P 174.2(10) . . . . ? C16P C13P C14P C15P -3.6(19) . . . . ? P2 C13P C14P C15P -179.9(10) . . . . ? C13P C14P C15P C18P 2(2) . . . . ? C14P C13P C16P C17P 3(2) . . . . ? P2 C13P C16P C17P 178.7(13) . . . . ? C13P C16P C17P C18P 0(3) . . . . ? C16P C17P C18P C15P -2(3) . . . . ? C14P C15P C18P C17P 1(2) . . . . ? C13P P2 C19P C20P 147.8(10) . . . . ? C6F P2 C19P C20P 31.2(12) . . . . ? Pd1 P2 C19P C20P -92.7(10) . . . . ? C13P P2 C19P C21P -35.6(11) . . . . ? C6F P2 C19P C21P -152.2(10) . . . . ? Pd1 P2 C19P C21P 83.9(11) . . . . ? C21P C19P C20P C22P 1.9(19) . . . . ? P2 C19P C20P C22P 178.5(11) . . . . ? C20P C19P C21P C24P -0.7(19) . . . . ? P2 C19P C21P C24P -177.3(10) . . . . ? C19P C20P C22P C23P -2(2) . . . . ? C20P C22P C23P C24P 0(2) . . . . ? C22P C23P C24P C21P 1(2) . . . . ? C19P C21P C24P C23P -1(2) . . . . ? C17F P3 C25P C26P -115.1(13) . . . . ? C31P P3 C25P C26P 135.1(12) . . . . ? Pd2 P3 C25P C26P 15.9(14) . . . . ? C17F P3 C25P C27P 69.2(12) . . . . ? C31P P3 C25P C27P -40.5(12) . . . . ? Pd2 P3 C25P C27P -159.7(10) . . . . ? C27P C25P C26P C29P -2(2) . . . . ? P3 C25P C26P C29P -177.7(15) . . . . ? C26P C25P C27P C28P 1(2) . . . . ? P3 C25P C27P C28P 176.4(11) . . . . ? C25P C27P C28P C30P 2(2) . . . . ? C25P C26P C29P C30P 1(3) . . . . ? C27P C28P C30P C29P -3(3) . . . . ? C26P C29P C30P C28P 2(3) . . . . ? C25P P3 C31P C32P 150.9(12) . . . . ? C17F P3 C31P C32P 39.3(13) . . . . ? Pd2 P3 C31P C32P -88.2(12) . . . . ? C25P P3 C31P C33P -30.6(12) . . . . ? C17F P3 C31P C33P -142.1(11) . . . . ? Pd2 P3 C31P C33P 90.4(11) . . . . ? C33P C31P C32P C34P 0(2) . . . . ? P3 C31P C32P C34P 178.5(16) . . . . ? C32P C31P C33P C35P 1(2) . . . . ? P3 C31P C33P C35P -177.2(11) . . . . ? C31P C32P C34P C48P -1(3) . . . . ? C31P C33P C35P C48P -2(2) . . . . ? C13F P4 C36P C37P -139.1(13) . . . . ? C41P P4 C36P C37P -27.9(14) . . . . ? Pd2 P4 C36P C37P 91.4(13) . . . . ? C13F P4 C36P C38P 47.3(13) . . . . ? C41P P4 C36P C38P 158.5(11) . . . . ? Pd2 P4 C36P C38P -82.2(11) . . . . ? C38P C36P C37P C40P -3(2) . . . . ? P4 C36P C37P C40P -176.5(12) . . . . ? C37P C36P C38P C39P 2(2) . . . . ? P4 C36P C38P C39P 176.0(13) . . . . ? C36P C38P C39P C47P 0(3) . . . . ? C36P C37P C40P C47P 2(2) . . . . ? C13F P4 C41P C42P -113.7(12) . . . . ? C36P P4 C41P C42P 135.4(11) . . . . ? Pd2 P4 C41P C42P 19.0(12) . . . . ? C13F P4 C41P C43P 67.9(12) . . . . ? C36P P4 C41P C43P -43.0(12) . . . . ? Pd2 P4 C41P C43P -159.4(10) . . . . ? C43P C41P C42P C44P -0.8(19) . . . . ? P4 C41P C42P C44P -179.4(11) . . . . ? C42P C41P C43P C45P 0.9(19) . . . . ? P4 C41P C43P C45P 179.5(11) . . . . ? C41P C42P C44P C46P 0(2) . . . . ? C41P C43P C45P C46P -1(2) . . . . ? C42P C44P C46P C45P 0(2) . . . . ? C43P C45P C46P C44P 0(3) . . . . ? C38P C39P C47P C40P -1(3) . . . . ? C37P C40P C47P C39P 0(3) . . . . ? C33P C35P C48P C34P 1(3) . . . . ? C32P C34P C48P C35P 1(4) . . . . ? C3E P6 C1E C2E -99.0(19) . . . . ? C20E P6 C1E C2E 155.3(19) . . . . ? Pt1 P6 C1E C2E 42(2) . . . . ? C1E P6 C3E C4E 70.8(18) . . . . ? C20E P6 C3E C4E 169.5(17) . . . . ? Pt1 P6 C3E C4E -68.2(18) . . . . ? C9E P5 C5E C6E -70(3) . . . . ? C7E P5 C5E C6E 40(3) . . . . ? Pt1 P5 C5E C6E 169(2) . . . . ? C9E P5 C7E C8E 172(2) . . . . ? C5E P5 C7E C8E 66(2) . . . . ? Pt1 P5 C7E C8E -59(2) . . . . ? C7E P5 C9E C10E 76(3) . . . . ? C5E P5 C9E C10E -174(3) . . . . ? Pt1 P5 C9E C10E -54(3) . . . . ? C15E P7 C11E C12E 58.6(17) . . . . ? C13E P7 C11E C12E -50.0(17) . . . . ? Pt2 P7 C11E C12E -172.4(12) . . . . ? C11E P7 C13E C14E -65.3(16) . . . . ? C15E P7 C13E C14E -174.9(15) . . . . ? Pt2 P7 C13E C14E 62.0(15) . . . . ? C11E P7 C15E C22E 72.5(17) . . . . ? C13E P7 C15E C22E -177.9(15) . . . . ? Pt2 P7 C15E C22E -58.0(16) . . . . ? C19E P8 C16E C17E 103(3) . . . . ? C23E P8 C16E C17E -170(2) . . . . ? Pt2 P8 C16E C17E -51(2) . . . . ? C16E P8 C19E C18E -73(3) . . . . ? C23E P8 C19E C18E -173(2) . . . . ? Pt2 P8 C19E C18E 81(2) . . . . ? C1E P6 C20E C21E 165.8(19) . . . . ? C3E P6 C20E C21E 54.4(19) . . . . ? Pt1 P6 C20E C21E -75.4(18) . . . . ? C16E P8 C23E C24E 64(3) . . . . ? C19E P8 C23E C24E -180(3) . . . . ? Pt2 P8 C23E C24E -62(3) . . . . ? C8P P1 C1F C3F -171.0(10) . . . . ? C1P P1 C1F C3F -59.8(11) . . . . ? Pd1 P1 C1F C3F 66.8(12) . . . . ? C8P P1 C1F C2F 9.7(13) . . . . ? C1P P1 C1F C2F 120.9(12) . . . . ? Pd1 P1 C1F C2F -112.4(10) . . . . ? C3F C1F C2F C5F -1.1(13) . . . . ? P1 C1F C2F C5F 178.3(9) . . . . ? C2F C1F C3F C4F 1.4(14) . . . . ? P1 C1F C3F C4F -178.1(9) . . . . ? C1F C3F C4F C5F -1.1(14) . . . . ? C1F C2F C5F C4F 0.4(14) . . . . ? C3F C4F C5F C2F 0.4(14) . . . . ? C13P P2 C6F C7F 155.5(10) . . . . ? C19P P2 C6F C7F -93.4(11) . . . . ? Pd1 P2 C6F C7F 29.8(12) . . . . ? C13P P2 C6F C10F -20.0(13) . . . . ? C19P P2 C6F C10F 91.1(13) . . . . ? Pd1 P2 C6F C10F -145.8(11) . . . . ? C10F C6F C7F C8F -0.1(15) . . . . ? P2 C6F C7F C8F -176.4(9) . . . . ? C6F C7F C8F C9F -1.3(16) . . . . ? C7F C8F C9F C10F 2.2(18) . . . . ? C7F C6F C10F C9F 1.4(15) . . . . ? P2 C6F C10F C9F 177.4(10) . . . . ? C8F C9F C10F C6F -2.2(17) . . . . ? C14F C11F C13F C12F 0.0(16) . . . . ? C14F C11F C13F P4 -174.6(11) . . . . ? C15F C12F C13F C11F -0.6(16) . . . . ? C15F C12F C13F P4 174.2(11) . . . . ? C41P P4 C13F C11F 167.7(12) . . . . ? C36P P4 C13F C11F -80.3(14) . . . . ? Pd2 P4 C13F C11F 40.5(15) . . . . ? C41P P4 C13F C12F -6.0(13) . . . . ? C36P P4 C13F C12F 106.1(13) . . . . ? Pd2 P4 C13F C12F -133.1(10) . . . . ? C13F C11F C14F C15F 0.7(18) . . . . ? C11F C14F C15F C12F -1(2) . . . . ? C13F C12F C15F C14F 1.1(19) . . . . ? C19F C16F C17F C18F -0.1(15) . . . . ? Fe2 C16F C17F C18F -59.8(8) . . . . ? C19F C16F C17F P3 177.6(10) . . . . ? Fe2 C16F C17F P3 117.9(10) . . . . ? C25P P3 C17F C16F -10.2(13) . . . . ? C31P P3 C17F C16F 100.0(12) . . . . ? Pd2 P3 C17F C16F -137.9(10) . . . . ? C25P P3 C17F C18F 167.1(10) . . . . ? C31P P3 C17F C18F -82.7(12) . . . . ? Pd2 P3 C17F C18F 39.5(12) . . . . ? C16F C17F C18F C20F -0.8(14) . . . . ? P3 C17F C18F C20F -178.6(9) . . . . ? C17F C16F C19F C20F 1.0(16) . . . . ? Fe2 C16F C19F C20F 59.3(10) . . . . ? C17F C18F C20F C19F 1.5(15) . . . . ? C16F C19F C20F C18F -1.5(16) . . . . ? C3ET O1ET C1ET C2ET -177(2) . . . . ? C1ET O1ET C3ET C4ET 178(3) . . . . ? C7ET O2ET C5ET C6ET -175(3) . . . . ? C5ET O2ET C7ET C8ET -176(3) . . . . ? O9A S3A C3A F7A -59.8(15) . . . . ? O8A S3A C3A F7A 63.4(15) . . . . ? O7A S3A C3A F7A -176.8(13) . . . . ? O9A S3A C3A F8A 64.3(14) . . . . ? O8A S3A C3A F8A -172.6(13) . . . . ? O7A S3A C3A F8A -52.8(15) . . . . ? O9A S3A C3A F9A -179.2(11) . . . . ? O8A S3A C3A F9A -56.1(13) . . . . ? O7A S3A C3A F9A 63.8(12) . . . . ? O6A S2A C2A F4A 64(2) . . . . ? O4A S2A C2A F4A -179(2) . . . . ? O5A S2A C2A F4A -64(2) . . . . ? O6A S2A C2A F5A -70(3) . . . . ? O4A S2A C2A F5A 47(2) . . . . ? O5A S2A C2A F5A 161(2) . . . . ? O6A S2A C2A F6A 169(2) . . . . ? O4A S2A C2A F6A -73.5(19) . . . . ? O5A S2A C2A F6A 41.2(19) . . . . ? O11A S4A C4A F10A -55.4(16) . . . . ? O12A S4A C4A F10A 67.4(16) . . . . ? O10A S4A C4A F10A -175.5(14) . . . . ? O11A S4A C4A F12A 67.2(19) . . . . ? O12A S4A C4A F12A -170.0(17) . . . . ? O10A S4A C4A F12A -52.9(19) . . . . ? O11A S4A C4A F11A -170.9(17) . . . . ? O12A S4A C4A F11A -48(2) . . . . ? O10A S4A C4A F11A 69.0(18) . . . . ? O3A S1A C1A F1A -175(2) . . . . ? O2A S1A C1A F1A 42(2) . . . . ? O1A S1A C1A F1A -67(2) . . . . ? O3A S1A C1A F3A 69(3) . . . . ? O2A S1A C1A F3A -74(2) . . . . ? O1A S1A C1A F3A 176(2) . . . . ? O3A S1A C1A F2A -60(3) . . . . ? O2A S1A C1A F2A 157.6(19) . . . . ? O1A S1A C1A F2A 48(2) . . . . ? _diffrn_measured_fraction_theta_max 0.708 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.915 _refine_diff_density_max 1.594 _refine_diff_density_min -1.405 _refine_diff_density_rms 0.135 # Attachment 'revised-complex5_777386.cif' data_p21c _database_code_depnum_ccdc_archive 'CCDC 777386' #TrackingRef 'revised-complex5_777386.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C127 H157 Cl6 F12 Fe2 N4 O21.50 P8 Pt4 S4' _chemical_formula_weight 3792.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0020 0.0028 '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 -0.0031 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O -0.0042 0.0102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F -0.0055 0.0172 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1274 0.1530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1497 0.1990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1723 0.2541 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.1487 1.2947 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -7.6156 10.5557 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinc _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.851(3) _cell_length_b 22.464(5) _cell_length_c 51.056(10) _cell_angle_alpha 90.00 _cell_angle_beta 96.35(3) _cell_angle_gamma 90.00 _cell_volume 15789(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 19153 _cell_measurement_theta_min 1.26 _cell_measurement_theta_max 30.38 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.595 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7508 _exptl_absorpt_coefficient_mu 6.479 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3173 _exptl_absorpt_correction_T_max 0.5635 _exptl_absorpt_process_details HKL2000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90000 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'bending magnet 6B MX beamline' _diffrn_radiation_monochromator 'Si(111) double crystal monochromator' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 61729 _diffrn_reflns_av_R_equivalents 0.0660 _diffrn_reflns_av_sigmaI/netI 0.0478 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -57 _diffrn_reflns_limit_l_max 56 _diffrn_reflns_theta_min 1.26 _diffrn_reflns_theta_max 30.38 _reflns_number_total 19153 _reflns_number_gt 13674 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'ADSC Quantum software' _computing_cell_refinement 'DENZO (Z. Otwinowski and W. Minor, 1997)' _computing_data_reduction 'HKL2000 (Z. Otwinowski and W. Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Materials Studio 5.0' _computing_publication_material 'Materials Studio 5.0' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00074(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 19153 _refine_ls_number_parameters 1722 _refine_ls_number_restraints 1000 _refine_ls_R_factor_all 0.1474 _refine_ls_R_factor_gt 0.1220 _refine_ls_wR_factor_ref 0.3743 _refine_ls_wR_factor_gt 0.3434 _refine_ls_goodness_of_fit_ref 1.567 _refine_ls_restrained_S_all 1.573 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.71027(6) 0.53670(4) 0.637501(14) 0.0896(4) Uani 1 1 d . . . Pt2 Pt 1.47421(8) 0.76789(6) 0.565986(17) 0.1351(5) Uani 1 1 d . . . Pt3 Pt 1.18899(6) 0.78623(4) 0.725956(13) 0.0851(4) Uani 1 1 d . . . Pt4 Pt 0.23972(6) 0.24147(4) 0.593465(15) 0.0962(4) Uani 1 1 d . . . Fe1 Fe 1.3260(2) 0.81000(13) 0.80471(5) 0.0965(8) Uani 1 1 d . . . Fe2 Fe 0.0232(2) 0.15105(13) 0.62999(5) 0.1003(9) Uani 1 1 d . . . P1 P 0.6053(4) 0.5654(2) 0.66749(9) 0.0982(14) Uani 1 1 d D . . P2 P 0.8115(4) 0.5100(3) 0.60715(10) 0.1041(15) Uani 1 1 d D . . P3 P 1.3779(5) 0.6877(4) 0.55330(11) 0.130(2) Uani 1 1 d DU . . P4 P 1.5735(8) 0.8468(5) 0.58016(15) 0.177(4) Uani 1 1 d D . . P5 P 1.3147(4) 0.8485(2) 0.73992(8) 0.0883(13) Uani 1 1 d . . . P6 P 1.1258(4) 0.7730(2) 0.76514(9) 0.0931(14) Uani 1 1 d . . . P7 P 0.1994(4) 0.2506(3) 0.63557(9) 0.0986(15) Uani 1 1 d . . . P8 P 0.1211(4) 0.1799(2) 0.57505(9) 0.0978(14) Uani 1 1 d . . . N1A N 1.0761(14) 0.7340(8) 0.7055(3) 0.094(4) Uani 1 1 d . . . N2A N 0.3518(13) 0.3053(8) 0.6031(3) 0.089(4) Uani 1 1 d . . . N3A N 1.2401(12) 0.7879(8) 0.6882(3) 0.096(5) Uani 1 1 d . . . N4A N 1.7036(14) 0.7577(9) 0.4424(3) 0.109(5) Uani 1 1 d . . . C1A C 1.0908(14) 0.6716(8) 0.7069(3) 0.085(5) Uani 1 1 d . . . H1A H 1.1464 0.6545 0.7166 0.103 Uiso 1 1 calc R . . C2A C 0.9994(17) 0.7565(9) 0.6941(4) 0.090(5) Uani 1 1 d . . . H2A H 0.9908 0.7983 0.6953 0.108 Uiso 1 1 calc R . . C3A C 1.0235(16) 0.6391(9) 0.6940(3) 0.096(5) Uani 1 1 d . . . H3A H 1.0306 0.5971 0.6941 0.116 Uiso 1 1 calc R . . C4A C 0.9295(14) 0.7247(9) 0.6804(3) 0.083(5) Uani 1 1 d . . . H4A H 0.8748 0.7447 0.6716 0.100 Uiso 1 1 calc R . . C5A C 0.9349(13) 0.6664(10) 0.6789(3) 0.090(5) Uani 1 1 d . . . C6A C 0.8677(17) 0.6275(10) 0.6657(4) 0.108(6) Uani 1 1 d . . . C7A C 0.8110(18) 0.5973(13) 0.6529(5) 0.125(7) Uani 1 1 d U . . C8A C 0.6136(15) 0.4735(10) 0.6226(3) 0.098(6) Uani 1 1 d . . . C9A C 0.5611(15) 0.4341(10) 0.6165(3) 0.090(5) Uani 1 1 d . . . C10A C 0.4933(18) 0.3915(11) 0.6111(3) 0.105(6) Uani 1 1 d . . . C11A C 0.5101(14) 0.3311(9) 0.6167(3) 0.087(5) Uani 1 1 d . . . H11A H 0.5733 0.3180 0.6234 0.104 Uiso 1 1 calc R . . C12A C 0.4006(15) 0.4032(10) 0.6010(3) 0.096(5) Uani 1 1 d U . . H12A H 0.3839 0.4434 0.5969 0.116 Uiso 1 1 calc R . . C13A C 0.4378(18) 0.2919(11) 0.6128(3) 0.101(6) Uani 1 1 d . . . H13A H 0.4511 0.2515 0.6175 0.121 Uiso 1 1 calc R . . C14A C 0.3280(14) 0.3605(11) 0.5962(3) 0.095(5) Uani 1 1 d U . . H14A H 0.2647 0.3705 0.5883 0.114 Uiso 1 1 calc R . . C15A C 0.6370(14) 0.5432(9) 0.7020(3) 0.109(5) Uani 1 1 d DU . . H15A H 0.6004 0.5687 0.7133 0.131 Uiso 1 1 calc R . . H15B H 0.6150 0.5017 0.7041 0.131 Uiso 1 1 calc R . . C16A C 0.7438(14) 0.5469(11) 0.7120(4) 0.121(6) Uani 1 1 d DU . . H16A H 0.7781 0.5129 0.7054 0.145 Uiso 1 1 calc R . . H16B H 0.7515 0.5462 0.7314 0.145 Uiso 1 1 calc R . . H16C H 0.7709 0.5840 0.7059 0.145 Uiso 1 1 calc R . . C17A C 0.602(2) 0.6461(6) 0.6705(4) 0.132(8) Uani 1 1 d D . . H17A H 0.5458 0.6568 0.6800 0.159 Uiso 1 1 calc R . . H17B H 0.6614 0.6589 0.6816 0.159 Uiso 1 1 calc R . . C18A C 0.5947(16) 0.6811(11) 0.6451(4) 0.123(7) Uani 1 1 d D . . H18A H 0.6590 0.6838 0.6389 0.148 Uiso 1 1 calc R . . H18B H 0.5704 0.7212 0.6482 0.148 Uiso 1 1 calc R . . H18E H 0.5499 0.6609 0.6318 0.148 Uiso 1 1 calc R . . C19A C 0.4807(10) 0.5350(10) 0.6625(3) 0.116(7) Uani 1 1 d D . . H19A H 0.4831 0.4910 0.6613 0.139 Uiso 1 1 calc R . . H19B H 0.4450 0.5458 0.6776 0.139 Uiso 1 1 calc R . . C20A C 0.4290(14) 0.5604(12) 0.6372(4) 0.122(7) Uani 1 1 d D . . H20A H 0.4244 0.6038 0.6388 0.146 Uiso 1 1 calc R . . H20B H 0.3636 0.5434 0.6341 0.146 Uiso 1 1 calc R . . H20E H 0.4656 0.5505 0.6224 0.146 Uiso 1 1 calc R . . C21A C 0.7484(15) 0.4832(13) 0.5761(3) 0.136(8) Uani 1 1 d D . . H21A H 0.7149 0.4454 0.5793 0.163 Uiso 1 1 calc R . . H21B H 0.6984 0.5126 0.5695 0.163 Uiso 1 1 calc R . . C22A C 0.8167(18) 0.4728(12) 0.5549(5) 0.138(8) Uani 1 1 d DU . . H22A H 0.8742 0.4982 0.5584 0.166 Uiso 1 1 calc R . . H22B H 0.7829 0.4826 0.5375 0.166 Uiso 1 1 calc R . . H22C H 0.8367 0.4309 0.5551 0.166 Uiso 1 1 calc R . . C23A C 0.885(2) 0.5712(11) 0.5946(5) 0.161(10) Uani 1 1 d DU . . H23A H 0.9325 0.5853 0.6091 0.193 Uiso 1 1 calc R . . H23B H 0.9211 0.5553 0.5805 0.193 Uiso 1 1 calc R . . C24A C 0.824(3) 0.6235(18) 0.5839(9) 0.247(19) Uani 1 1 d DU . . H24A H 0.8616 0.6481 0.5729 0.296 Uiso 1 1 calc R . . H24B H 0.8048 0.6474 0.5985 0.296 Uiso 1 1 calc R . . H24C H 0.7653 0.6088 0.5732 0.296 Uiso 1 1 calc R . . C25A C 0.9190(19) 0.4666(15) 0.6190(8) 0.218(16) Uani 1 1 d DU . . H25A H 0.9557 0.4550 0.6043 0.261 Uiso 1 1 calc R . . H25B H 0.9623 0.4895 0.6320 0.261 Uiso 1 1 calc R . . C26A C 0.879(3) 0.4123(17) 0.6317(8) 0.208(14) Uani 1 1 d DU . . H26A H 0.8494 0.4244 0.6473 0.250 Uiso 1 1 calc R . . H26B H 0.9325 0.3844 0.6368 0.250 Uiso 1 1 calc R . . H26C H 0.8307 0.3930 0.6191 0.250 Uiso 1 1 calc R . . C27A C 1.2991(17) 0.7426(11) 0.6844(3) 0.112(7) Uani 1 1 d . . . H27A H 1.3131 0.7139 0.6980 0.134 Uiso 1 1 calc R . . C28A C 1.2147(15) 0.8254(9) 0.6695(3) 0.093(5) Uani 1 1 d . . . H28A H 1.1667 0.8545 0.6718 0.112 Uiso 1 1 calc R . . C29A C 1.3400(16) 0.7367(10) 0.6613(4) 0.110(6) Uani 1 1 d . . . H29A H 1.3840 0.7052 0.6591 0.131 Uiso 1 1 calc R . . C30A C 1.2557(13) 0.8233(10) 0.6470(4) 0.100(6) Uani 1 1 d . . . H30A H 1.2431 0.8542 0.6344 0.120 Uiso 1 1 calc R . . C31A C 1.3166(16) 0.7765(11) 0.6417(4) 0.112(7) Uani 1 1 d . . . C32A C 1.3614(19) 0.7736(12) 0.6179(4) 0.138(9) Uani 1 1 d . . . C33A C 1.400(2) 0.7690(15) 0.5977(5) 0.152(10) Uani 1 1 d . . . C34A C 1.544(2) 0.7607(15) 0.5345(5) 0.155(8) Uani 1 1 d U . . C35A C 1.5805(19) 0.7564(13) 0.5137(5) 0.138(6) Uani 1 1 d U . . C36A C 1.6251(19) 0.7557(13) 0.4906(5) 0.133(6) Uani 1 1 d U . . C37A C 1.5874(19) 0.7998(13) 0.4690(5) 0.140(7) Uani 1 1 d U . . H37A H 1.5362 0.8269 0.4711 0.168 Uiso 1 1 calc R . . C38A C 1.6918(17) 0.7173(11) 0.4851(4) 0.118(7) Uani 1 1 d . . . H38A H 1.7130 0.6874 0.4975 0.142 Uiso 1 1 calc R . . C39A C 1.635(2) 0.7975(13) 0.4450(4) 0.135(8) Uani 1 1 d . . . H39A H 1.6159 0.8246 0.4311 0.162 Uiso 1 1 calc R . . C40A C 1.732(2) 0.7197(12) 0.4610(4) 0.125(8) Uani 1 1 d . . . H40A H 1.7824 0.6925 0.4582 0.150 Uiso 1 1 calc R . . C42A C 1.3799(16) 0.6657(10) 0.5192(3) 0.115(6) Uani 1 1 d D . . H42A H 1.3571 0.6994 0.5077 0.138 Uiso 1 1 calc R . . H42B H 1.4477 0.6568 0.5161 0.138 Uiso 1 1 calc R . . C43A C 1.317(3) 0.6116(14) 0.5117(5) 0.189(14) Uani 1 1 d D . . H43A H 1.3412 0.5775 0.5225 0.227 Uiso 1 1 calc R . . H43B H 1.3199 0.6023 0.4930 0.227 Uiso 1 1 calc R . . H43C H 1.2498 0.6201 0.5147 0.227 Uiso 1 1 calc R . . C44A C 1.4115(18) 0.6197(10) 0.5720(4) 0.163(9) Uani 1 1 d DU . . H44A H 1.3934 0.6234 0.5902 0.195 Uiso 1 1 calc R . . H44B H 1.3764 0.5851 0.5636 0.195 Uiso 1 1 calc R . . C45A C 1.5211(18) 0.6103(13) 0.5728(5) 0.160(9) Uani 1 1 d DU . . H45A H 1.5406 0.6162 0.5551 0.192 Uiso 1 1 calc R . . H45B H 1.5377 0.5697 0.5787 0.192 Uiso 1 1 calc R . . H45C H 1.5552 0.6390 0.5850 0.192 Uiso 1 1 calc R . . C46A C 1.2506(13) 0.6965(13) 0.5585(6) 0.161(9) Uani 1 1 d DU . . H46A H 1.2130 0.6617 0.5512 0.193 Uiso 1 1 calc R . . H46B H 1.2448 0.6985 0.5776 0.193 Uiso 1 1 calc R . . C47A C 1.209(3) 0.7533(15) 0.5452(8) 0.219(14) Uani 1 1 d DU . . H47A H 1.2331 0.7879 0.5556 0.263 Uiso 1 1 calc R . . H47B H 1.1381 0.7521 0.5439 0.263 Uiso 1 1 calc R . . H47C H 1.2299 0.7561 0.5274 0.263 Uiso 1 1 calc R . . C48A C 1.627(4) 0.873(2) 0.6134(6) 0.49(4) Uani 1 1 d DU . . H48A H 1.6039 0.8435 0.6260 0.591 Uiso 1 1 calc R . . H48B H 1.6974 0.8661 0.6138 0.591 Uiso 1 1 calc R . . C49A C 1.616(7) 0.934(3) 0.6263(12) 0.49(4) Uani 1 1 d DU . . H49A H 1.5883 0.9620 0.6130 0.588 Uiso 1 1 calc R . . H49B H 1.6805 0.9477 0.6338 0.588 Uiso 1 1 calc R . . H49C H 1.5738 0.9301 0.6403 0.588 Uiso 1 1 calc R . . C50A C 1.652(4) 0.8930(18) 0.5611(8) 0.33(2) Uani 1 1 d DU . . H50A H 1.7098 0.8684 0.5590 0.401 Uiso 1 1 calc R . . H50B H 1.6162 0.8971 0.5433 0.401 Uiso 1 1 calc R . . C51A C 1.690(4) 0.9550(17) 0.5687(12) 0.33(2) Uani 1 1 d DU . . H51A H 1.6431 0.9759 0.5784 0.393 Uiso 1 1 calc R . . H51B H 1.6998 0.9775 0.5528 0.393 Uiso 1 1 calc R . . H51C H 1.7522 0.9515 0.5799 0.393 Uiso 1 1 calc R . . C52A C 1.468(3) 0.8985(19) 0.5773(12) 0.50(4) Uani 1 1 d DU . . H52A H 1.4305 0.8893 0.5601 0.596 Uiso 1 1 calc R . . H52B H 1.4269 0.8856 0.5909 0.596 Uiso 1 1 calc R . . C53A C 1.471(6) 0.9665(19) 0.579(2) 0.49(4) Uani 1 1 d DU . . H53A H 1.4071 0.9828 0.5726 0.593 Uiso 1 1 calc R . . H53B H 1.5196 0.9817 0.5681 0.593 Uiso 1 1 calc R . . H53C H 1.4886 0.9786 0.5974 0.593 Uiso 1 1 calc R . . C1B C 1.4251(15) 0.8221(10) 0.7269(3) 0.099(5) Uani 1 1 d . . . C2B C 1.4602(15) 0.8527(10) 0.7061(4) 0.114(7) Uani 1 1 d . . . H2B H 1.4307 0.8892 0.7001 0.137 Uiso 1 1 calc R . . C3B C 1.4648(14) 0.7700(10) 0.7347(4) 0.101(6) Uani 1 1 d . . . H3B H 1.4401 0.7484 0.7485 0.122 Uiso 1 1 calc R . . C4B C 1.5395(16) 0.8299(10) 0.6937(4) 0.109(6) Uani 1 1 d . . . H4B H 1.5646 0.8504 0.6797 0.131 Uiso 1 1 calc R . . C5B C 1.5434(16) 0.7470(10) 0.7224(4) 0.111(6) Uani 1 1 d . . . H5B H 1.5708 0.7100 0.7283 0.133 Uiso 1 1 calc R . . C6B C 1.5796(18) 0.7746(12) 0.7034(5) 0.121(7) Uani 1 1 d . . . H6B H 1.6332 0.7579 0.6959 0.145 Uiso 1 1 calc R . . C7B C 1.2960(17) 0.9257(9) 0.7286(3) 0.095(5) Uani 1 1 d . . . C8B C 1.3677(14) 0.9650(9) 0.7341(3) 0.088(5) Uani 1 1 d . . . H8B H 1.4261 0.9531 0.7442 0.106 Uiso 1 1 calc R . . C9B C 1.2115(14) 0.9417(10) 0.7138(3) 0.092(5) Uani 1 1 d . . . H9B H 1.1616 0.9130 0.7101 0.110 Uiso 1 1 calc R . . C10B C 1.3576(19) 1.0226(12) 0.7251(4) 0.115(7) Uani 1 1 d . . . H10B H 1.4073 1.0513 0.7293 0.138 Uiso 1 1 calc R . . C11B C 1.1980(16) 0.9974(9) 0.7046(3) 0.091(5) Uani 1 1 d . . . H11B H 1.1383 1.0084 0.6948 0.109 Uiso 1 1 calc R . . C12B C 1.2702(19) 1.0374(10) 0.7093(4) 0.108(6) Uani 1 1 d . . . H12B H 1.2625 1.0761 0.7019 0.129 Uiso 1 1 calc R . . C13B C 1.0515(14) 0.8339(8) 0.7742(3) 0.091(5) Uani 1 1 d . . . C14B C 0.9931(14) 0.8288(11) 0.7946(3) 0.107(6) Uani 1 1 d . . . H14B H 0.9932 0.7925 0.8041 0.129 Uiso 1 1 calc R . . C15B C 1.0463(17) 0.8859(10) 0.7598(3) 0.111(6) Uani 1 1 d . . . H15D H 1.0828 0.8897 0.7452 0.133 Uiso 1 1 calc R . . C16B C 0.9353(15) 0.8748(10) 0.8013(4) 0.106(6) Uani 1 1 d . . . H16D H 0.8953 0.8704 0.8152 0.127 Uiso 1 1 calc R . . C17B C 0.9890(16) 0.9326(12) 0.7663(5) 0.126(8) Uani 1 1 d . . . H17D H 0.9854 0.9682 0.7562 0.152 Uiso 1 1 calc R . . C18B C 0.9371(17) 0.9268(11) 0.7876(4) 0.117(7) Uani 1 1 d . . . H18D H 0.9015 0.9599 0.7929 0.141 Uiso 1 1 calc R . . C19B C 1.051(2) 0.7072(12) 0.7652(4) 0.112(7) Uani 1 1 d . . . C20B C 1.090(2) 0.6514(12) 0.7708(4) 0.133(9) Uani 1 1 d . . . H20D H 1.1580 0.6504 0.7762 0.160 Uiso 1 1 calc R . . C21B C 0.956(2) 0.7101(12) 0.7569(4) 0.125(8) Uani 1 1 d . . . H21D H 0.9249 0.7465 0.7514 0.151 Uiso 1 1 calc R . . C22B C 1.045(3) 0.5980(14) 0.7697(5) 0.143(9) Uani 1 1 d . . . H22D H 1.0777 0.5615 0.7735 0.172 Uiso 1 1 calc R . . C23B C 0.899(2) 0.6508(19) 0.7566(5) 0.159(13) Uani 1 1 d . . . H23D H 0.8308 0.6490 0.7523 0.191 Uiso 1 1 calc R . . C24B C 0.953(3) 0.6014(15) 0.7630(8) 0.170(15) Uani 1 1 d . . . H24D H 0.9183 0.5648 0.7624 0.204 Uiso 1 1 calc R . . C25B C 0.2850(17) 0.2108(9) 0.6594(3) 0.099(6) Uani 1 1 d . . . C26B C 0.3569(18) 0.1729(11) 0.6523(5) 0.117(7) Uani 1 1 d . . . H26D H 0.3583 0.1653 0.6340 0.140 Uiso 1 1 calc R . . C27B C 0.275(2) 0.2210(11) 0.6854(4) 0.127(6) Uani 1 1 d U . . H27B H 0.2236 0.2432 0.6914 0.152 Uiso 1 1 calc R . . C28B C 0.423(2) 0.1464(10) 0.6689(5) 0.121(7) Uani 1 1 d . . . H28B H 0.4688 0.1202 0.6623 0.145 Uiso 1 1 calc R . . C29B C 0.354(2) 0.1936(12) 0.7028(5) 0.138(7) Uani 1 1 d U . . H29B H 0.3543 0.2024 0.7210 0.165 Uiso 1 1 calc R . . C30B C 0.428(2) 0.1567(13) 0.6964(6) 0.146(7) Uani 1 1 d U . . H30B H 0.4759 0.1402 0.7091 0.176 Uiso 1 1 calc R . . C31B C 0.2091(15) 0.3273(9) 0.6444(4) 0.091(5) Uani 1 1 d . . . C32B C 0.1477(16) 0.3671(11) 0.6332(4) 0.107(6) Uani 1 1 d . . . H32B H 0.0950 0.3545 0.6209 0.128 Uiso 1 1 calc R . . C33B C 0.2849(15) 0.3514(10) 0.6619(3) 0.095(5) Uani 1 1 d . . . H33B H 0.3300 0.3236 0.6702 0.114 Uiso 1 1 calc R . . C34B C 0.1596(19) 0.4290(11) 0.6392(4) 0.116(7) Uani 1 1 d . . . H34B H 0.1138 0.4565 0.6309 0.139 Uiso 1 1 calc R . . C35B C 0.3009(19) 0.4070(13) 0.6682(4) 0.113(7) Uani 1 1 d . . . H35B H 0.3548 0.4186 0.6803 0.136 Uiso 1 1 calc R . . C36B C 0.2338(18) 0.4496(11) 0.6562(5) 0.110(6) Uani 1 1 d . . . H36B H 0.2410 0.4909 0.6599 0.132 Uiso 1 1 calc R . . C37B C 0.0253(12) 0.2219(8) 0.5588(3) 0.114(7) Uani 1 1 d D . . C38B C -0.0499(15) 0.1935(8) 0.5438(4) 0.155(8) Uani 1 1 d DU . . H38B H -0.0518 0.1512 0.5430 0.186 Uiso 1 1 calc R . . C39B C 0.0263(14) 0.2831(9) 0.5606(4) 0.147(7) Uani 1 1 d DU . . H39B H 0.0801 0.3028 0.5699 0.176 Uiso 1 1 calc R . . C40B C -0.1224(16) 0.2266(10) 0.5298(5) 0.165(7) Uani 1 1 d DU . . H40B H -0.1718 0.2072 0.5185 0.198 Uiso 1 1 calc R . . C41B C -0.0514(17) 0.3158(9) 0.5487(5) 0.164(7) Uani 1 1 d DU . . H41B H -0.0553 0.3574 0.5518 0.197 Uiso 1 1 calc R . . C42B C -0.1230(17) 0.2876(11) 0.5322(6) 0.179(8) Uani 1 1 d DU . . H42D H -0.1727 0.3104 0.5226 0.214 Uiso 1 1 calc R . . C43B C 0.1636(13) 0.1344(9) 0.5496(3) 0.117(7) Uani 1 1 d D . . C44B C 0.2175(17) 0.0844(9) 0.5565(4) 0.146(10) Uani 1 1 d D . . H44D H 0.2261 0.0720 0.5744 0.175 Uiso 1 1 calc R . . C45B C 0.1523(14) 0.1517(10) 0.5232(3) 0.130(9) Uani 1 1 d D . . H45D H 0.1184 0.1872 0.5180 0.156 Uiso 1 1 calc R . . C46B C 0.260(3) 0.0519(13) 0.5378(6) 0.220(17) Uani 1 1 d D . . H46D H 0.2958 0.0171 0.5430 0.264 Uiso 1 1 calc R . . C47B C 0.191(2) 0.1169(13) 0.5049(4) 0.24(3) Uani 1 1 d D . . H47D H 0.1755 0.1261 0.4868 0.292 Uiso 1 1 calc R . . C48B C 0.250(3) 0.0694(14) 0.5119(6) 0.22(2) Uani 1 1 d D . . H48D H 0.2829 0.0492 0.4992 0.266 Uiso 1 1 calc R . . C1C C 1.2133(16) 0.7578(9) 0.7928(3) 0.103(6) Uani 1 1 d . . . C2C C 1.2081(15) 0.7771(9) 0.8195(3) 0.095(5) Uani 1 1 d . . . H2C H 1.1545 0.8004 0.8263 0.113 Uiso 1 1 calc R . . C3C C 1.2919(17) 0.7569(11) 0.8339(5) 0.117(7) Uani 1 1 d . . . H3C H 1.3100 0.7648 0.8531 0.141 Uiso 1 1 calc R . . C4C C 1.3448(16) 0.7221(10) 0.8185(4) 0.103(6) Uani 1 1 d . . . H4C H 1.4088 0.7033 0.8246 0.124 Uiso 1 1 calc R . . C5C C 1.3031(17) 0.7231(9) 0.7934(5) 0.112(7) Uani 1 1 d . . . H5C H 1.3283 0.7032 0.7780 0.135 Uiso 1 1 calc R . . C6C C 1.3570(14) 0.8591(9) 0.7739(4) 0.095(5) Uani 1 1 d . . . C7C C 1.4402(15) 0.8456(9) 0.7897(3) 0.099(5) Uani 1 1 d . . . H7C H 1.4924 0.8203 0.7833 0.118 Uiso 1 1 calc R . . C8C C 1.4446(15) 0.8641(11) 0.8144(4) 0.114(7) Uani 1 1 d . . . H8C H 1.4988 0.8578 0.8288 0.137 Uiso 1 1 calc R . . C9C C 1.358(2) 0.8948(13) 0.8160(4) 0.144(10) Uani 1 1 d . . . H9C H 1.3383 0.9142 0.8323 0.173 Uiso 1 1 calc R . . C10C C 1.3001(16) 0.8924(10) 0.7914(4) 0.112(6) Uani 1 1 d . . . H10C H 1.2352 0.9114 0.7867 0.134 Uiso 1 1 calc R . . C11C C 0.0725(16) 0.1259(9) 0.5958(4) 0.103(6) Uani 1 1 d . . . C12C C -0.0248(14) 0.1077(10) 0.5964(4) 0.101(6) Uani 1 1 d . . . H12C H -0.0810 0.1201 0.5836 0.121 Uiso 1 1 calc R . . C13C C -0.029(2) 0.0686(10) 0.6167(5) 0.123(8) Uani 1 1 d . . . H13C H -0.0900 0.0496 0.6215 0.147 Uiso 1 1 calc R . . C14C C 0.0694(18) 0.0581(10) 0.6303(5) 0.123(7) Uani 1 1 d . . . H14C H 0.0884 0.0321 0.6459 0.147 Uiso 1 1 calc R . . C15C C 0.1272(16) 0.0970(10) 0.6181(4) 0.114(7) Uani 1 1 d . . . H15C H 0.1985 0.1023 0.6232 0.137 Uiso 1 1 calc R . . C16C C 0.0846(17) 0.2268(9) 0.6437(4) 0.105(6) Uani 1 1 d . . . C17C C 0.0536(18) 0.1924(10) 0.6643(4) 0.120(7) Uani 1 1 d . . . H17C H 0.0995 0.1759 0.6791 0.144 Uiso 1 1 calc R . . C18C C -0.0385(18) 0.1809(11) 0.6616(4) 0.121(6) Uani 1 1 d U . . H18C H -0.0721 0.1552 0.6738 0.146 Uiso 1 1 calc R . . C19C C -0.0841(18) 0.2101(11) 0.6401(4) 0.118(6) Uani 1 1 d U . . H19C H -0.1549 0.2081 0.6337 0.142 Uiso 1 1 calc R . . C20C C -0.0084(16) 0.2418(10) 0.6268(5) 0.119(7) Uani 1 1 d . . . H20C H -0.0172 0.2669 0.6106 0.143 Uiso 1 1 calc R . . S1D S 1.3771(5) 0.6118(3) 0.73223(11) 0.1167(17) Uani 1 1 d D . . O1D O 1.4565(12) 0.6085(9) 0.7512(4) 0.206(10) Uani 1 1 d D . . O2D O 1.3035(9) 0.6513(6) 0.7383(2) 0.108(4) Uani 1 1 d D . . O3D O 1.4036(14) 0.6212(9) 0.7059(3) 0.190(9) Uani 1 1 d D . . F1D F 1.3886(12) 0.4973(6) 0.7254(3) 0.182(7) Uani 1 1 d D . . F2D F 1.2891(14) 0.5263(8) 0.7526(3) 0.204(7) Uani 1 1 d DU . . F3D F 1.2508(13) 0.5373(8) 0.7105(3) 0.201(8) Uani 1 1 d DU . . C1D C 1.3279(17) 0.5421(9) 0.7290(5) 0.156(9) Uani 1 1 d DU . . S2D S 0.1444(6) 0.4682(4) 0.56316(16) 0.160(3) Uani 1 1 d DU . . O4D O 0.077(2) 0.484(2) 0.5804(8) 0.54(5) Uani 1 1 d DU . . O5D O 0.2376(11) 0.4918(8) 0.5688(4) 0.155(6) Uani 1 1 d DU . . O6D O 0.143(2) 0.4066(9) 0.5567(9) 0.42(3) Uani 1 1 d DU . . F4D F 0.0136(11) 0.4630(7) 0.5222(3) 0.168(6) Uani 1 1 d DU . . F5D F 0.050(2) 0.5490(11) 0.5403(6) 0.39(2) Uani 1 1 d DU . . F6D F 0.1472(12) 0.5089(9) 0.5152(4) 0.192(7) Uani 1 1 d DU . . C2D C 0.0891(16) 0.4949(11) 0.5337(4) 0.34(3) Uani 1 1 d DU . . S3D S 1.9405(8) 0.9393(5) 0.6800(2) 0.217(4) Uani 1 1 d DU . . O7D O 2.0035(13) 0.9005(8) 0.6949(4) 0.189(8) Uani 1 1 d DU . . O8D O 1.9646(15) 0.9991(6) 0.6782(4) 0.193(8) Uani 1 1 d DU . . O9D O 1.8444(14) 0.9362(12) 0.6915(5) 0.308(11) Uani 1 1 d DU . . F7D F 1.994(2) 0.8980(18) 0.6366(6) 0.58(4) Uani 1 1 d DU . . F8D F 1.869(2) 0.8535(8) 0.6505(5) 0.283(12) Uani 1 1 d DU . . F9D F 1.851(2) 0.9405(12) 0.6324(4) 0.319(15) Uani 1 1 d DU . . C3D C 1.9148(15) 0.9090(8) 0.6492(4) 0.210(14) Uani 1 1 d DU . . S4D S 1.6637(16) 1.1844(8) 0.5883(4) 0.370(8) Uani 1 1 d DU . . O10D O 1.739(2) 1.1420(12) 0.5895(7) 0.372(10) Uani 1 1 d DU . . O11D O 1.576(2) 1.1627(15) 0.5745(7) 0.378(10) Uani 1 1 d DU . . O12D O 1.647(3) 1.2018(15) 0.6151(5) 0.383(10) Uani 1 1 d DU . . F10D F 1.629(2) 1.2792(12) 0.5589(5) 0.351(9) Uani 1 1 d DU . . F11D F 1.7432(17) 1.2883(9) 0.5917(5) 0.266(7) Uani 1 1 d DU . . F12D F 1.769(2) 1.2369(13) 0.5568(5) 0.374(10) Uani 1 1 d DU . . C4D C 1.6993(18) 1.2476(10) 0.5734(4) 0.359(8) Uani 1 1 d DU . . C1E C 1.7474(17) 0.8746(10) 0.7368(4) 0.145(9) Uani 1 1 d DU . . H1E1 H 1.7967 0.9059 0.7414 0.175 Uiso 1 1 calc R . . H1E2 H 1.6991 0.8910 0.7230 0.175 Uiso 1 1 calc R . . Cl1E Cl 1.6911(7) 0.8606(5) 0.76342(17) 0.187(3) Uani 1 1 d DU . . Cl2E Cl 1.8024(7) 0.8165(5) 0.7242(2) 0.204(4) Uani 1 1 d DU . . C2E C 1.612(2) 0.5589(16) 0.4738(4) 0.176(11) Uani 1 1 d DU . . H2E1 H 1.6272 0.5974 0.4659 0.212 Uiso 1 1 calc R . . H2E2 H 1.6600 0.5298 0.4688 0.212 Uiso 1 1 calc R . . Cl3E Cl 1.6323(9) 0.5675(5) 0.5071(2) 0.213(4) Uani 1 1 d DU . . Cl4E Cl 1.5030(13) 0.5373(8) 0.4588(3) 0.295(7) Uani 1 1 d DU . . C3E C 0.142(3) 0.6432(14) 0.6214(7) 0.208(14) Uani 1 1 d DU . . H3E1 H 0.1274 0.6177 0.6057 0.250 Uiso 1 1 calc R . . H3E2 H 0.2100 0.6567 0.6204 0.250 Uiso 1 1 calc R . . Cl5E Cl 0.160(2) 0.5925(14) 0.6447(6) 0.476(16) Uani 1 1 d DU . . Cl6E Cl 0.0809(14) 0.7048(9) 0.6118(4) 0.314(8) Uani 1 1 d DU . . O1W O 1.5814(12) 0.9919(7) 0.6895(3) 0.130(5) Uani 1 1 d U . . O2W O 1.3676(15) 0.8489(10) 0.4955(4) 0.169(7) Uani 1 1 d U . . O3W O 1.5570(13) 1.1157(9) 0.6034(4) 0.161(6) Uani 1 1 d U . . O4W O 1.294(3) 0.5907(16) 0.8179(7) 0.268(13) Uani 1 1 d U . . O5W O 1.3275(19) 0.9859(11) 0.6508(5) 0.199(9) Uani 1 1 d U . . O6W O 1.429(2) 0.9589(12) 0.4873(6) 0.214(10) Uani 1 1 d U . . O7W O -0.102(3) 0.7316(15) 0.5326(7) 0.263(13) Uani 1 1 d U . . O8W O 0.156(3) 0.4260(17) 0.5182(7) 0.152(11) Uani 0.50 1 d PU . . O9W O 1.162(4) 0.923(2) 0.5849(11) 0.217(19) Uani 0.50 1 d PU . . O9W' O 1.270(3) 0.9523(17) 0.6026(8) 0.161(12) Uani 0.50 1 d PU . . O10W O 1.721(4) 0.783(3) 0.5998(12) 0.23(2) Uani 0.50 1 d PU . . O11W O 1.901(6) 1.041(4) 0.5366(18) 0.32(4) Uani 0.50 1 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 Pt1 0.1053(7) 0.1029(6) 0.0658(5) -0.0045(4) 0.0333(4) -0.0055(4) Pt2 0.1457(10) 0.2017(12) 0.0693(6) -0.0133(6) 0.0626(6) -0.0072(8) Pt3 0.1075(6) 0.0989(6) 0.0564(5) -0.0042(3) 0.0423(4) -0.0094(4) Pt4 0.1071(7) 0.1276(7) 0.0611(5) -0.0153(4) 0.0416(4) -0.0169(5) Fe1 0.1107(19) 0.124(2) 0.0616(13) 0.0005(13) 0.0403(13) -0.0073(16) Fe2 0.122(2) 0.118(2) 0.0682(14) -0.0115(13) 0.0447(14) -0.0199(16) P1 0.114(4) 0.113(4) 0.074(3) -0.007(3) 0.035(3) 0.002(3) P2 0.108(4) 0.137(4) 0.073(3) -0.010(3) 0.035(3) 0.002(3) P3 0.147(5) 0.181(6) 0.069(3) 0.009(3) 0.039(3) 0.007(4) P4 0.223(9) 0.221(9) 0.102(5) -0.008(5) 0.087(5) -0.043(7) P5 0.107(3) 0.103(3) 0.062(2) -0.001(2) 0.039(2) -0.013(3) P6 0.124(4) 0.106(3) 0.057(2) -0.007(2) 0.047(2) -0.020(3) P7 0.120(4) 0.128(4) 0.056(2) -0.015(2) 0.046(3) -0.019(3) P8 0.117(4) 0.115(4) 0.068(3) -0.008(2) 0.036(3) -0.004(3) N1A 0.120(13) 0.112(13) 0.054(8) 0.003(7) 0.028(8) -0.014(10) N2A 0.101(12) 0.117(12) 0.058(8) -0.003(8) 0.044(8) -0.004(9) N3A 0.102(11) 0.114(12) 0.083(11) -0.018(9) 0.051(9) -0.011(9) N4A 0.116(12) 0.146(15) 0.075(11) -0.019(10) 0.057(10) -0.020(11) C1A 0.110(13) 0.081(12) 0.065(9) -0.021(8) 0.004(9) 0.001(10) C2A 0.108(14) 0.100(13) 0.065(10) 0.007(10) 0.019(11) 0.006(13) C3A 0.128(15) 0.104(13) 0.065(10) 0.006(10) 0.043(11) 0.006(13) C4A 0.098(13) 0.092(14) 0.064(10) 0.007(9) 0.022(9) -0.014(10) C5A 0.099(13) 0.116(16) 0.061(9) 0.003(10) 0.036(9) -0.015(12) C6A 0.129(16) 0.127(16) 0.072(11) -0.023(11) 0.028(11) -0.039(14) C7A 0.120(15) 0.166(18) 0.101(13) -0.007(13) 0.063(12) 0.029(14) C8A 0.101(13) 0.140(17) 0.057(9) -0.024(10) 0.022(9) 0.002(13) C9A 0.092(13) 0.113(14) 0.064(10) -0.021(10) 0.006(9) -0.017(12) C10A 0.131(19) 0.15(2) 0.038(8) 0.018(10) 0.038(10) 0.017(16) C11A 0.096(12) 0.109(15) 0.058(9) -0.009(9) 0.026(8) -0.018(12) C12A 0.108(13) 0.131(14) 0.059(8) 0.004(9) 0.048(9) 0.004(9) C13A 0.107(16) 0.139(18) 0.065(10) 0.001(11) 0.042(11) 0.011(15) C14A 0.095(11) 0.144(15) 0.053(8) 0.008(9) 0.045(8) 0.003(9) C15A 0.144(12) 0.104(13) 0.085(12) -0.015(10) 0.032(11) 0.014(12) C16A 0.143(12) 0.133(16) 0.093(13) 0.004(12) 0.042(11) -0.009(14) C17A 0.19(2) 0.128(17) 0.091(13) 0.002(12) 0.077(14) 0.050(16) C18A 0.113(15) 0.156(19) 0.110(15) 0.011(14) 0.055(12) 0.025(14) C19A 0.112(14) 0.149(18) 0.098(14) -0.003(12) 0.066(12) -0.009(13) C20A 0.100(14) 0.17(2) 0.101(15) 0.015(14) 0.032(11) 0.020(14) C21A 0.145(19) 0.18(2) 0.086(14) -0.022(14) 0.042(13) -0.016(17) C22A 0.141(11) 0.142(11) 0.133(11) -0.018(9) 0.027(9) -0.001(9) C23A 0.149(15) 0.210(19) 0.131(15) -0.022(14) 0.054(13) -0.041(15) C24A 0.25(2) 0.25(2) 0.24(2) -0.002(10) 0.038(10) -0.006(10) C25A 0.21(2) 0.23(2) 0.22(2) -0.005(17) 0.030(17) 0.025(17) C26A 0.206(17) 0.207(17) 0.214(17) 0.005(10) 0.038(10) -0.003(10) C27A 0.137(17) 0.149(18) 0.056(10) 0.014(11) 0.037(11) -0.002(15) C28A 0.126(14) 0.099(12) 0.055(9) 0.002(9) 0.017(10) 0.000(11) C29A 0.134(16) 0.136(16) 0.069(11) -0.008(11) 0.062(11) 0.007(13) C30A 0.098(12) 0.127(15) 0.083(12) 0.020(11) 0.049(10) 0.029(11) C31A 0.111(15) 0.16(2) 0.067(11) 0.018(12) 0.026(11) -0.021(14) C32A 0.16(2) 0.19(2) 0.074(13) 0.009(13) 0.070(13) 0.066(18) C33A 0.17(2) 0.21(3) 0.084(15) -0.014(16) 0.069(16) -0.01(2) C34A 0.155(16) 0.226(19) 0.097(12) -0.007(14) 0.069(11) -0.019(15) C35A 0.135(12) 0.189(14) 0.100(9) -0.031(10) 0.067(9) -0.025(11) C36A 0.135(12) 0.182(14) 0.094(10) -0.031(9) 0.061(9) -0.051(11) C37A 0.148(15) 0.181(17) 0.103(11) -0.031(10) 0.063(12) -0.039(13) C38A 0.143(17) 0.151(18) 0.074(12) -0.010(11) 0.071(12) -0.029(15) C39A 0.15(2) 0.18(2) 0.087(14) -0.031(15) 0.038(14) -0.011(19) C40A 0.17(2) 0.140(19) 0.074(13) -0.026(13) 0.045(14) -0.011(16) C42A 0.134(17) 0.124(16) 0.092(13) -0.004(12) 0.029(12) 0.013(14) C43A 0.25(3) 0.25(4) 0.078(15) -0.011(19) 0.056(18) -0.03(3) C44A 0.214(19) 0.198(18) 0.083(13) 0.026(13) 0.049(16) 0.033(18) C45A 0.23(2) 0.17(2) 0.099(14) 0.033(14) 0.076(16) 0.054(16) C46A 0.139(11) 0.20(2) 0.15(2) 0.038(18) 0.044(16) -0.016(13) C47A 0.18(2) 0.25(3) 0.22(3) 0.03(2) -0.01(2) 0.052(18) C48A 0.50(5) 0.49(5) 0.49(5) -0.006(17) 0.054(19) -0.007(19) C49A 0.49(4) 0.49(4) 0.49(4) 0.000(10) 0.053(11) -0.001(10) C50A 0.35(3) 0.33(3) 0.32(3) 0.005(18) 0.040(18) -0.015(17) C51A 0.33(3) 0.33(3) 0.32(3) 0.005(10) 0.034(10) -0.007(10) C52A 0.50(5) 0.49(4) 0.50(5) 0.000(19) 0.056(19) 0.003(19) C53A 0.49(4) 0.50(4) 0.49(4) 0.000(10) 0.057(11) -0.002(10) C1B 0.117(14) 0.113(15) 0.070(10) -0.009(10) 0.030(10) -0.015(12) C2B 0.134(15) 0.142(16) 0.080(11) -0.024(11) 0.072(11) -0.019(13) C3B 0.096(13) 0.122(16) 0.092(13) 0.000(11) 0.038(10) 0.030(12) C4B 0.130(16) 0.109(15) 0.097(13) -0.021(11) 0.053(12) -0.027(13) C5B 0.127(16) 0.113(15) 0.102(14) 0.012(11) 0.057(13) -0.004(12) C6B 0.129(17) 0.134(19) 0.106(16) -0.013(14) 0.045(13) 0.007(15) C7B 0.132(16) 0.108(14) 0.050(9) -0.003(9) 0.035(10) -0.008(14) C8B 0.093(12) 0.099(14) 0.076(11) -0.002(10) 0.025(9) -0.009(11) C9B 0.105(14) 0.120(16) 0.057(9) -0.007(10) 0.042(10) 0.014(11) C10B 0.132(19) 0.15(2) 0.072(12) -0.023(13) 0.058(13) -0.037(15) C11B 0.123(15) 0.087(13) 0.068(10) -0.008(9) 0.027(10) -0.017(12) C12B 0.126(17) 0.125(17) 0.080(12) -0.007(11) 0.046(13) 0.001(15) C13B 0.117(13) 0.105(13) 0.057(9) -0.010(9) 0.032(9) -0.029(10) C14B 0.114(14) 0.151(18) 0.060(10) 0.002(11) 0.024(10) 0.017(13) C15B 0.161(18) 0.126(15) 0.059(9) 0.007(10) 0.063(11) 0.006(14) C16B 0.122(15) 0.133(17) 0.073(11) -0.007(11) 0.054(11) 0.000(13) C17B 0.127(16) 0.146(19) 0.115(16) 0.044(15) 0.055(14) 0.039(15) C18B 0.143(17) 0.126(17) 0.089(13) 0.006(13) 0.040(13) 0.028(14) C19B 0.14(2) 0.14(2) 0.060(11) -0.020(11) 0.048(12) -0.029(16) C20B 0.23(3) 0.102(17) 0.079(13) -0.009(12) 0.073(15) -0.036(19) C21B 0.14(2) 0.17(2) 0.073(12) -0.021(13) 0.054(13) -0.030(18) C22B 0.21(3) 0.13(2) 0.097(16) -0.007(14) 0.055(19) -0.03(2) C23B 0.127(19) 0.28(4) 0.087(14) -0.07(2) 0.066(14) -0.08(3) C24B 0.18(3) 0.13(2) 0.21(4) 0.04(2) 0.11(3) 0.02(2) C25B 0.133(16) 0.102(13) 0.067(11) 0.008(9) 0.028(11) -0.015(12) C26B 0.122(16) 0.117(16) 0.116(17) 0.019(14) 0.033(15) -0.025(14) C27B 0.171(17) 0.135(15) 0.078(11) 0.014(10) 0.033(10) -0.050(12) C28B 0.147(19) 0.099(14) 0.118(17) 0.033(13) 0.020(15) -0.024(14) C29B 0.165(17) 0.144(16) 0.106(12) 0.034(11) 0.026(10) -0.064(12) C30B 0.154(17) 0.149(18) 0.139(16) 0.039(14) 0.026(14) -0.063(12) C31B 0.094(13) 0.115(14) 0.073(11) 0.000(11) 0.047(10) -0.009(12) C32B 0.109(14) 0.141(19) 0.082(12) -0.017(13) 0.058(11) 0.006(15) C33B 0.112(14) 0.113(16) 0.070(11) -0.002(10) 0.053(11) -0.002(12) C34B 0.15(2) 0.119(18) 0.087(13) -0.004(12) 0.050(14) -0.015(15) C35B 0.138(18) 0.135(19) 0.074(12) -0.011(13) 0.042(12) -0.032(17) C36B 0.120(16) 0.119(16) 0.098(14) -0.012(14) 0.048(13) -0.031(15) C37B 0.115(16) 0.154(19) 0.081(12) -0.028(12) 0.041(11) -0.034(14) C38B 0.129(16) 0.197(17) 0.138(17) 0.019(15) 0.007(13) -0.029(14) C39B 0.147(15) 0.156(18) 0.141(17) 0.014(14) 0.028(12) 0.020(13) C40B 0.147(15) 0.200(16) 0.146(16) 0.036(14) -0.001(12) -0.032(13) C41B 0.137(15) 0.183(15) 0.169(17) 0.001(13) 0.008(12) 0.018(11) C42B 0.160(15) 0.204(16) 0.168(16) 0.017(15) 0.003(12) -0.009(14) C43B 0.111(15) 0.142(19) 0.100(15) 0.009(13) 0.024(11) -0.044(14) C44B 0.21(3) 0.109(16) 0.130(19) 0.009(15) 0.084(19) 0.033(18) C45B 0.152(18) 0.18(2) 0.069(11) -0.037(13) 0.058(12) -0.069(17) C46B 0.30(5) 0.17(3) 0.20(4) -0.02(3) 0.08(4) 0.03(3) C47B 0.27(4) 0.38(6) 0.086(17) -0.04(3) 0.07(2) -0.20(5) C48B 0.39(7) 0.14(3) 0.14(3) -0.03(2) 0.04(4) 0.01(3) C1C 0.131(16) 0.127(15) 0.057(10) -0.002(9) 0.036(10) 0.006(13) C2C 0.116(14) 0.111(13) 0.061(10) 0.008(9) 0.030(10) 0.004(11) C3C 0.118(16) 0.142(18) 0.094(14) 0.016(13) 0.019(14) -0.006(14) C4C 0.118(14) 0.139(16) 0.060(11) 0.013(10) 0.038(10) 0.010(12) C5C 0.137(17) 0.103(13) 0.114(17) -0.003(11) 0.087(14) 0.006(12) C6C 0.099(13) 0.107(13) 0.085(11) -0.016(10) 0.030(11) -0.018(11) C7C 0.100(14) 0.138(16) 0.064(10) 0.007(10) 0.036(10) -0.001(12) C8C 0.079(12) 0.19(2) 0.083(14) 0.024(13) 0.038(10) -0.010(13) C9C 0.19(3) 0.20(3) 0.051(11) -0.017(13) 0.011(13) -0.07(2) C10C 0.118(14) 0.126(16) 0.100(14) -0.010(12) 0.057(12) -0.015(12) C11C 0.132(16) 0.106(13) 0.078(12) 0.002(10) 0.039(11) -0.013(12) C12C 0.097(13) 0.140(16) 0.072(11) -0.018(11) 0.037(9) -0.023(12) C13C 0.16(2) 0.109(15) 0.108(16) -0.016(13) 0.057(16) -0.037(15) C14C 0.127(17) 0.120(16) 0.115(16) 0.021(13) -0.009(14) -0.033(14) C15C 0.107(14) 0.144(18) 0.096(14) -0.005(13) 0.034(12) -0.041(13) C16C 0.129(17) 0.116(14) 0.076(11) 0.001(10) 0.036(12) -0.019(12) C17C 0.136(19) 0.129(17) 0.101(15) -0.020(12) 0.046(13) -0.046(14) C18C 0.133(16) 0.154(16) 0.087(11) -0.008(10) 0.057(11) -0.018(13) C19C 0.133(15) 0.149(16) 0.082(10) -0.017(10) 0.050(10) -0.027(12) C20C 0.106(15) 0.117(16) 0.140(19) -0.039(14) 0.038(14) -0.017(12) S1D 0.123(4) 0.136(4) 0.097(4) -0.003(3) 0.038(3) 0.007(4) O1D 0.150(16) 0.170(18) 0.28(3) 0.021(18) -0.046(18) 0.026(14) O2D 0.112(9) 0.128(10) 0.090(8) -0.006(7) 0.041(7) 0.030(8) O3D 0.23(2) 0.21(2) 0.152(15) -0.058(14) 0.114(15) -0.004(16) F1D 0.257(19) 0.123(10) 0.180(15) -0.029(10) 0.087(14) 0.011(12) F2D 0.230(11) 0.188(10) 0.200(11) 0.018(8) 0.052(9) -0.012(8) F3D 0.226(19) 0.189(15) 0.194(17) -0.073(13) 0.053(13) -0.069(14) C1D 0.17(2) 0.142(19) 0.17(2) -0.031(18) 0.083(13) -0.015(19) S2D 0.143(6) 0.210(8) 0.133(5) 0.038(5) 0.035(4) 0.018(5) O4D 0.54(5) 0.54(5) 0.53(5) 0.002(10) 0.059(12) -0.002(10) O5D 0.146(9) 0.166(9) 0.151(9) -0.002(8) 0.014(8) -0.010(8) O6D 0.42(3) 0.42(3) 0.42(3) 0.007(10) 0.034(11) -0.005(10) F4D 0.166(9) 0.185(9) 0.154(9) 0.015(7) 0.026(7) -0.010(8) F5D 0.39(2) 0.38(2) 0.39(2) -0.007(10) 0.042(10) 0.007(10) F6D 0.185(10) 0.212(10) 0.184(10) 0.023(8) 0.043(8) -0.006(8) C2D 0.34(4) 0.36(4) 0.32(4) 0.02(2) 0.04(2) -0.01(2) S3D 0.230(9) 0.165(7) 0.243(10) 0.064(7) -0.032(7) -0.042(7) O7D 0.192(11) 0.178(11) 0.194(11) 0.007(9) 0.013(9) 0.008(9) O8D 0.205(11) 0.180(11) 0.196(11) 0.002(9) 0.030(9) -0.006(9) O9D 0.299(13) 0.317(15) 0.311(15) 0.008(10) 0.054(9) -0.008(10) F7D 0.58(4) 0.58(4) 0.58(4) 0.008(10) 0.074(11) 0.004(10) F8D 0.289(14) 0.268(14) 0.287(15) 0.006(10) 0.006(10) -0.030(10) F9D 0.328(17) 0.309(17) 0.317(17) 0.017(10) 0.019(10) 0.003(10) C3D 0.22(2) 0.148(18) 0.25(2) 0.014(17) -0.008(18) 0.006(16) S4D 0.389(13) 0.326(11) 0.394(12) -0.043(8) 0.044(10) -0.023(7) O10D 0.373(12) 0.373(12) 0.370(14) 0.000(9) 0.035(9) -0.003(10) O11D 0.367(11) 0.381(14) 0.386(13) 0.000(10) 0.036(9) -0.014(9) O12D 0.393(14) 0.388(14) 0.368(10) 0.001(9) 0.044(9) 0.006(9) F10D 0.330(11) 0.376(12) 0.343(12) -0.026(9) 0.022(8) -0.033(9) F11D 0.240(11) 0.292(10) 0.276(10) 0.051(8) 0.072(8) 0.029(8) F12D 0.389(12) 0.382(14) 0.357(12) -0.046(8) 0.063(10) 0.012(9) C4D 0.350(15) 0.359(13) 0.371(15) -0.019(8) 0.054(8) 0.004(8) C1E 0.155(16) 0.143(15) 0.134(15) -0.013(13) 0.000(13) 0.008(13) Cl1E 0.197(6) 0.224(7) 0.149(5) -0.016(5) 0.059(5) -0.033(6) Cl2E 0.173(6) 0.235(7) 0.208(7) -0.023(6) 0.047(6) 0.014(6) C2E 0.202(19) 0.187(18) 0.141(17) -0.024(15) 0.023(15) -0.018(16) Cl3E 0.244(8) 0.228(7) 0.175(6) 0.012(6) 0.067(6) 0.022(6) Cl4E 0.290(10) 0.322(11) 0.276(10) 0.010(8) 0.042(8) -0.003(8) C3E 0.21(2) 0.23(2) 0.19(2) 0.077(17) 0.033(16) -0.032(17) Cl5E 0.481(18) 0.478(18) 0.469(18) -0.006(10) 0.058(10) 0.006(10) Cl6E 0.296(11) 0.313(11) 0.337(11) -0.006(9) 0.051(9) -0.007(9) O1W 0.146(8) 0.128(8) 0.123(8) 0.007(7) 0.043(7) -0.002(7) O2W 0.163(10) 0.183(10) 0.165(10) 0.004(8) 0.038(8) 0.004(8) O3W 0.150(9) 0.172(10) 0.167(10) 0.020(8) 0.037(8) 0.016(8) O4W 0.267(16) 0.269(16) 0.267(16) 0.003(10) 0.033(10) 0.010(10) O5W 0.213(12) 0.188(11) 0.197(12) 0.001(9) 0.020(9) -0.008(9) O6W 0.206(12) 0.214(13) 0.226(13) 0.000(9) 0.049(9) -0.002(9) O7W 0.275(16) 0.256(15) 0.258(16) 0.010(10) 0.022(10) 0.006(10) O8W 0.151(14) 0.157(14) 0.151(14) -0.001(10) 0.027(10) -0.009(10) O9W 0.22(2) 0.22(2) 0.22(2) 0.016(10) 0.023(10) 0.000(10) O9W' 0.166(15) 0.155(15) 0.161(15) 0.004(10) 0.013(10) -0.008(10) O10W 0.23(2) 0.24(2) 0.23(2) 0.004(10) 0.030(10) -0.007(10) O11W 0.32(4) 0.32(4) 0.32(4) 0.000(10) 0.037(11) -0.003(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C8A 2.04(2) . ? Pt1 C7A 2.04(3) . ? Pt1 P2 2.282(5) . ? Pt1 P1 2.317(5) . ? Pt2 C34A 1.97(2) . ? Pt2 C33A 2.02(2) . ? Pt2 P3 2.293(8) . ? Pt2 P4 2.310(10) . ? Pt3 N3A 2.125(14) . ? Pt3 N1A 2.132(17) . ? Pt3 P5 2.286(5) . ? Pt3 P6 2.290(4) . ? Pt4 N4A 2.069(15) 3_766 ? Pt4 N2A 2.130(16) . ? Pt4 P8 2.271(6) . ? Pt4 P7 2.289(4) . ? Fe1 C1C 1.99(2) . ? Fe1 C10C 1.99(2) . ? Fe1 C2C 2.015(19) . ? Fe1 C7C 2.001(18) . ? Fe1 C3C 2.01(2) . ? Fe1 C6C 2.006(19) . ? Fe1 C9C 2.02(3) . ? Fe1 C5C 2.05(2) . ? Fe1 C8C 2.06(2) . ? Fe1 C4C 2.10(2) . ? Fe2 C17C 1.99(2) . ? Fe2 C11C 2.024(18) . ? Fe2 C16C 1.99(2) . ? Fe2 C12C 2.020(18) . ? Fe2 C18C 2.024(19) . ? Fe2 C15C 2.03(2) . ? Fe2 C20C 2.09(2) . ? Fe2 C13C 2.08(2) . ? Fe2 C19C 2.10(2) . ? Fe2 C14C 2.18(3) . ? P1 C17A 1.820(14) . ? P1 C15A 1.837(13) . ? P1 C19A 1.848(14) . ? P2 C25A 1.827(16) . ? P2 C21A 1.827(14) . ? P2 C23A 1.862(15) . ? P3 C42A 1.811(13) . ? P3 C46A 1.823(15) . ? P3 C44A 1.835(15) . ? P4 C50A 1.854(17) . ? P4 C52A 1.861(17) . ? P4 C48A 1.866(17) . ? P5 C6C 1.78(2) . ? P5 C1B 1.83(2) . ? P5 C7B 1.84(2) . ? P6 C19B 1.80(2) . ? P6 C1C 1.79(2) . ? P6 C13B 1.80(2) . ? P7 C16C 1.77(2) . ? P7 C31B 1.78(2) . ? P7 C25B 1.83(2) . ? P8 C37B 1.759(17) . ? P8 C11C 1.789(19) . ? P8 C43B 1.80(2) . ? N1A C2A 1.26(2) . ? N1A C1A 1.42(2) . ? N2A C13A 1.27(2) . ? N2A C14A 1.32(2) . ? N3A C28A 1.29(2) . ? N3A C27A 1.33(3) . ? N4A C40A 1.31(3) . ? N4A C39A 1.33(3) . ? N4A Pt4 2.069(15) 3_766 ? C1A C3A 1.30(2) . ? C2A C4A 1.34(3) . ? C3A C5A 1.51(3) . ? C4A C5A 1.31(2) . ? C5A C6A 1.39(3) . ? C6A C7A 1.18(3) . ? C8A C9A 1.17(3) . ? C9A C10A 1.35(3) . ? C10A C12A 1.36(3) . ? C10A C11A 1.40(3) . ? C11A C13A 1.33(3) . ? C12A C14A 1.39(3) . ? C15A C16A 1.514(16) . ? C17A C18A 1.511(16) . ? C19A C20A 1.518(16) . ? C21A C22A 1.531(16) . ? C23A C24A 1.513(18) . ? C25A C26A 1.509(18) . ? C27A C29A 1.37(2) . ? C28A C30A 1.34(2) . ? C29A C31A 1.35(3) . ? C30A C31A 1.39(3) . ? C31A C32A 1.43(3) . ? C32A C33A 1.21(3) . ? C34A C35A 1.23(3) . ? C35A C36A 1.39(3) . ? C36A C38A 1.32(3) . ? C36A C37A 1.53(4) . ? C37A C39A 1.45(3) . ? C38A C40A 1.40(3) . ? C42A C43A 1.518(17) . ? C44A C45A 1.529(17) . ? C46A C47A 1.527(17) . ? C48A C49A 1.533(18) . ? C50A C51A 1.528(18) . ? C52A C53A 1.531(14) . ? C1B C3B 1.34(3) . ? C1B C2B 1.40(3) . ? C2B C4B 1.42(3) . ? C3B C5B 1.41(3) . ? C4B C6B 1.43(3) . ? C5B C6B 1.30(3) . ? C7B C8B 1.34(3) . ? C7B C9B 1.37(3) . ? C8B C10B 1.37(3) . ? C9B C11B 1.34(3) . ? C10B C12B 1.42(3) . ? C11B C12B 1.35(3) . ? C13B C15B 1.38(3) . ? C13B C14B 1.39(2) . ? C14B C16B 1.37(3) . ? C15B C17B 1.38(3) . ? C16B C18B 1.36(3) . ? C17B C18B 1.38(3) . ? C19B C21B 1.34(3) . ? C19B C20B 1.38(3) . ? C20B C22B 1.35(3) . ? C21B C23B 1.55(4) . ? C22B C24B 1.28(4) . ? C23B C24B 1.35(4) . ? C25B C27B 1.37(3) . ? C25B C26B 1.39(3) . ? C26B C28B 1.32(3) . ? C27B C29B 1.46(4) . ? C28B C30B 1.42(3) . ? C29B C30B 1.38(4) . ? C31B C32B 1.32(3) . ? C31B C33B 1.41(3) . ? C32B C34B 1.43(3) . ? C33B C35B 1.30(3) . ? C34B C36B 1.35(3) . ? C35B C36B 1.43(3) . ? C37B C39B 1.377(14) . ? C37B C38B 1.380(14) . ? C38B C40B 1.383(14) . ? C39B C41B 1.387(14) . ? C40B C42B 1.377(14) . ? C41B C42B 1.379(14) . ? C43B C44B 1.372(15) . ? C43B C45B 1.395(15) . ? C44B C46B 1.379(15) . ? C45B C47B 1.368(15) . ? C46B C48B 1.375(16) . ? C47B C48B 1.369(16) . ? C1C C2C 1.44(2) . ? C1C C5C 1.47(3) . ? C2C C3C 1.38(3) . ? C3C C4C 1.38(3) . ? C4C C5C 1.35(3) . ? C6C C7C 1.37(3) . ? C6C C10C 1.46(3) . ? C7C C8C 1.32(3) . ? C8C C9C 1.40(3) . ? C9C C10C 1.41(3) . ? C11C C12C 1.41(3) . ? C11C C15C 1.45(3) . ? C12C C13C 1.36(3) . ? C13C C14C 1.48(3) . ? C14C C15C 1.38(3) . ? C16C C17C 1.41(3) . ? C16C C20C 1.50(3) . ? C17C C18C 1.29(3) . ? C18C C19C 1.37(3) . ? C19C C20C 1.49(3) . ? S1D O1D 1.384(14) . ? S1D O2D 1.412(11) . ? S1D O3D 1.450(14) . ? S1D C1D 1.71(2) . ? F1D C1D 1.34(2) . ? F2D C1D 1.42(2) . ? F3D C1D 1.35(2) . ? S2D O4D 1.395(15) . ? S2D O5D 1.395(12) . ? S2D O6D 1.423(15) . ? S2D C2D 1.717(16) . ? F4D C2D 1.348(17) . ? F5D C2D 1.388(17) . ? F6D C2D 1.346(17) . ? S3D O7D 1.397(12) . ? S3D O8D 1.390(12) . ? S3D O9D 1.515(13) . ? S3D C3D 1.713(14) . ? F7D C3D 1.351(15) . ? F8D C3D 1.403(15) . ? F9D C3D 1.355(15) . ? S4D O11D 1.419(14) . ? S4D O10D 1.413(14) . ? S4D O12D 1.468(14) . ? S4D C4D 1.709(15) . ? F10D C4D 1.359(15) . ? F11D C4D 1.396(16) . ? F12D C4D 1.373(15) . ? C1E Cl1E 1.668(16) . ? C1E Cl2E 1.675(15) . ? C2E Cl4E 1.682(16) . ? C2E Cl3E 1.701(16) . ? C3E Cl5E 1.646(17) . ? C3E Cl6E 1.671(17) . ? O9W O9W' 1.79(6) . ? 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 C8A Pt1 C7A 177.7(9) . . ? C8A Pt1 P2 89.5(5) . . ? C7A Pt1 P2 89.5(5) . . ? C8A Pt1 P1 90.4(5) . . ? C7A Pt1 P1 90.7(5) . . ? P2 Pt1 P1 178.5(2) . . ? C34A Pt2 C33A 175.9(13) . . ? C34A Pt2 P3 91.7(9) . . ? C33A Pt2 P3 84.5(9) . . ? C34A Pt2 P4 89.3(9) . . ? C33A Pt2 P4 94.5(9) . . ? P3 Pt2 P4 177.9(3) . . ? N3A Pt3 N1A 82.3(6) . . ? N3A Pt3 P5 87.3(4) . . ? N1A Pt3 P5 168.9(4) . . ? N3A Pt3 P6 172.8(4) . . ? N1A Pt3 P6 91.4(4) . . ? P5 Pt3 P6 99.13(17) . . ? N4A Pt4 N2A 81.9(6) 3_766 . ? N4A Pt4 P8 88.1(5) 3_766 . ? N2A Pt4 P8 168.8(4) . . ? N4A Pt4 P7 170.2(5) 3_766 . ? N2A Pt4 P7 88.3(3) . . ? P8 Pt4 P7 101.71(18) . . ? C1C Fe1 C10C 109.8(9) . . ? C1C Fe1 C2C 42.2(7) . . ? C10C Fe1 C2C 110.3(8) . . ? C1C Fe1 C7C 138.1(7) . . ? C10C Fe1 C7C 67.6(8) . . ? C2C Fe1 C7C 177.8(9) . . ? C1C Fe1 C3C 68.7(9) . . ? C10C Fe1 C3C 139.3(9) . . ? C2C Fe1 C3C 40.1(8) . . ? C7C Fe1 C3C 141.6(9) . . ? C1C Fe1 C6C 108.2(8) . . ? C10C Fe1 C6C 42.9(7) . . ? C2C Fe1 C6C 138.5(8) . . ? C7C Fe1 C6C 39.9(7) . . ? C3C Fe1 C6C 176.4(9) . . ? C1C Fe1 C9C 141.2(12) . . ? C10C Fe1 C9C 41.2(9) . . ? C2C Fe1 C9C 113.4(10) . . ? C7C Fe1 C9C 65.0(10) . . ? C3C Fe1 C9C 114.1(9) . . ? C6C Fe1 C9C 69.4(8) . . ? C1C Fe1 C5C 42.5(9) . . ? C10C Fe1 C5C 140.6(10) . . ? C2C Fe1 C5C 69.5(8) . . ? C7C Fe1 C5C 112.1(8) . . ? C3C Fe1 C5C 66.6(9) . . ? C6C Fe1 C5C 109.9(8) . . ? C9C Fe1 C5C 176.4(12) . . ? C1C Fe1 C8C 176.1(7) . . ? C10C Fe1 C8C 69.0(9) . . ? C2C Fe1 C8C 141.7(8) . . ? C7C Fe1 C8C 38.0(7) . . ? C3C Fe1 C8C 114.8(9) . . ? C6C Fe1 C8C 68.3(8) . . ? C9C Fe1 C8C 40.0(10) . . ? C5C Fe1 C8C 136.3(10) . . ? C1C Fe1 C4C 67.2(8) . . ? C10C Fe1 C4C 176.8(9) . . ? C2C Fe1 C4C 66.7(8) . . ? C7C Fe1 C4C 115.4(8) . . ? C3C Fe1 C4C 39.1(8) . . ? C6C Fe1 C4C 138.5(8) . . ? C9C Fe1 C4C 140.6(9) . . ? C5C Fe1 C4C 37.8(8) . . ? C8C Fe1 C4C 114.1(9) . . ? C17C Fe2 C11C 146.3(9) . . ? C17C Fe2 C16C 41.6(8) . . ? C11C Fe2 C16C 111.6(8) . . ? C17C Fe2 C12C 172.8(8) . . ? C11C Fe2 C12C 40.9(7) . . ? C16C Fe2 C12C 142.8(8) . . ? C17C Fe2 C18C 37.6(8) . . ? C11C Fe2 C18C 173.5(10) . . ? C16C Fe2 C18C 68.8(9) . . ? C12C Fe2 C18C 135.2(9) . . ? C17C Fe2 C15C 117.1(10) . . ? C11C Fe2 C15C 42.0(8) . . ? C16C Fe2 C15C 109.1(9) . . ? C12C Fe2 C15C 68.6(8) . . ? C18C Fe2 C15C 144.5(10) . . ? C17C Fe2 C20C 68.5(11) . . ? C11C Fe2 C20C 107.1(9) . . ? C16C Fe2 C20C 43.2(9) . . ? C12C Fe2 C20C 111.1(10) . . ? C18C Fe2 C20C 68.5(10) . . ? C15C Fe2 C20C 135.4(8) . . ? C17C Fe2 C13C 137.5(9) . . ? C11C Fe2 C13C 66.9(8) . . ? C16C Fe2 C13C 175.0(11) . . ? C12C Fe2 C13C 38.9(8) . . ? C18C Fe2 C13C 113.2(10) . . ? C15C Fe2 C13C 66.5(9) . . ? C20C Fe2 C13C 141.6(11) . . ? C17C Fe2 C19C 64.8(10) . . ? C11C Fe2 C19C 134.7(9) . . ? C16C Fe2 C19C 70.1(9) . . ? C12C Fe2 C19C 109.8(9) . . ? C18C Fe2 C19C 38.8(9) . . ? C15C Fe2 C19C 176.4(9) . . ? C20C Fe2 C19C 41.7(8) . . ? C13C Fe2 C19C 114.4(10) . . ? C17C Fe2 C14C 114.0(10) . . ? C11C Fe2 C14C 67.3(9) . . ? C16C Fe2 C14C 134.5(9) . . ? C12C Fe2 C14C 67.3(9) . . ? C18C Fe2 C14C 117.4(10) . . ? C15C Fe2 C14C 38.0(8) . . ? C20C Fe2 C14C 173.3(9) . . ? C13C Fe2 C14C 40.6(9) . . ? C19C Fe2 C14C 144.9(9) . . ? C17A P1 C15A 101.2(9) . . ? C17A P1 C19A 110.4(12) . . ? C15A P1 C19A 98.7(9) . . ? C17A P1 Pt1 110.9(7) . . ? C15A P1 Pt1 117.2(6) . . ? C19A P1 Pt1 116.8(6) . . ? C25A P2 C21A 113.9(17) . . ? C25A P2 C23A 93.1(16) . . ? C21A P2 C23A 99.9(13) . . ? C25A P2 Pt1 117.0(14) . . ? C21A P2 Pt1 114.0(7) . . ? C23A P2 Pt1 116.0(10) . . ? C42A P3 C46A 106.7(12) . . ? C42A P3 C44A 104.1(11) . . ? C46A P3 C44A 102.0(11) . . ? C42A P3 Pt2 114.5(8) . . ? C46A P3 Pt2 114.5(11) . . ? C44A P3 Pt2 113.7(10) . . ? C50A P4 C52A 96.3(12) . . ? C50A P4 C48A 96.3(12) . . ? C52A P4 C48A 96.0(12) . . ? C50A P4 Pt2 128.8(14) . . ? C52A P4 Pt2 91.1(17) . . ? C48A P4 Pt2 133.2(18) . . ? C6C P5 C1B 101.5(9) . . ? C6C P5 C7B 101.5(9) . . ? C1B P5 C7B 106.6(9) . . ? C6C P5 Pt3 122.8(6) . . ? C1B P5 Pt3 109.0(6) . . ? C7B P5 Pt3 113.8(8) . . ? C19B P6 C1C 100.4(11) . . ? C19B P6 C13B 106.1(11) . . ? C1C P6 C13B 107.3(9) . . ? C19B P6 Pt3 112.6(6) . . ? C1C P6 Pt3 115.0(7) . . ? C13B P6 Pt3 114.2(6) . . ? C16C P7 C31B 106.1(9) . . ? C16C P7 C25B 103.3(10) . . ? C31B P7 C25B 106.2(10) . . ? C16C P7 Pt4 120.7(7) . . ? C31B P7 Pt4 107.7(6) . . ? C25B P7 Pt4 111.9(7) . . ? C37B P8 C11C 109.3(10) . . ? C37B P8 C43B 104.7(8) . . ? C11C P8 C43B 102.4(9) . . ? C37B P8 Pt4 110.0(7) . . ? C11C P8 Pt4 118.0(7) . . ? C43B P8 Pt4 111.4(6) . . ? C2A N1A C1A 121.9(17) . . ? C2A N1A Pt3 122.8(15) . . ? C1A N1A Pt3 115.3(14) . . ? C13A N2A C14A 121.4(19) . . ? C13A N2A Pt4 123.8(16) . . ? C14A N2A Pt4 114.6(15) . . ? C28A N3A C27A 120.8(16) . . ? C28A N3A Pt3 126.2(14) . . ? C27A N3A Pt3 112.9(13) . . ? C40A N4A C39A 121.9(19) . . ? C40A N4A Pt4 122.5(16) . 3_766 ? C39A N4A Pt4 115.6(17) . 3_766 ? C3A C1A N1A 116.0(17) . . ? N1A C2A C4A 123.6(19) . . ? C1A C3A C5A 121.8(18) . . ? C2A C4A C5A 121.4(19) . . ? C4A C5A C6A 128(2) . . ? C4A C5A C3A 115.0(18) . . ? C6A C5A C3A 117(2) . . ? C7A C6A C5A 175(2) . . ? C6A C7A Pt1 169(2) . . ? C9A C8A Pt1 172.8(18) . . ? C8A C9A C10A 174(2) . . ? C9A C10A C12A 123(2) . . ? C9A C10A C11A 123(2) . . ? C12A C10A C11A 113(2) . . ? C13A C11A C10A 120(2) . . ? C10A C12A C14A 125(2) . . ? N2A C13A C11A 124(2) . . ? N2A C14A C12A 116.5(19) . . ? C16A C15A P1 115.5(14) . . ? C18A C17A P1 116.4(14) . . ? C20A C19A P1 108.8(13) . . ? C22A C21A P2 113.0(15) . . ? C24A C23A P2 113(2) . . ? C26A C25A P2 105(2) . . ? N3A C27A C29A 121(2) . . ? N3A C28A C30A 120.3(19) . . ? C31A C29A C27A 119(2) . . ? C28A C30A C31A 121.1(18) . . ? C29A C31A C30A 117.2(18) . . ? C29A C31A C32A 121(2) . . ? C30A C31A C32A 122(2) . . ? C33A C32A C31A 178(3) . . ? C32A C33A Pt2 174(3) . . ? C35A C34A Pt2 175(3) . . ? C34A C35A C36A 175(3) . . ? C38A C36A C35A 125(3) . . ? C38A C36A C37A 117(2) . . ? C35A C36A C37A 117(3) . . ? C39A C37A C36A 116(3) . . ? C36A C38A C40A 121(3) . . ? N4A C39A C37A 121(3) . . ? N4A C40A C38A 123(2) . . ? C43A C42A P3 113.1(15) . . ? C45A C44A P3 108.7(16) . . ? C47A C46A P3 110(2) . . ? C49A C48A P4 128(2) . . ? C51A C50A P4 126(2) . . ? C53A C52A P4 127(2) . . ? C3B C1B C2B 120(2) . . ? C3B C1B P5 120.5(14) . . ? C2B C1B P5 119.4(17) . . ? C1B C2B C4B 121(2) . . ? C1B C3B C5B 120(2) . . ? C6B C4B C2B 117(2) . . ? C6B C5B C3B 122(2) . . ? C5B C6B C4B 121(2) . . ? C8B C7B C9B 120.8(19) . . ? C8B C7B P5 118.9(17) . . ? C9B C7B P5 120.3(17) . . ? C7B C8B C10B 120(2) . . ? C11B C9B C7B 121(2) . . ? C8B C10B C12B 117(2) . . ? C9B C11B C12B 119(2) . . ? C11B C12B C10B 121(2) . . ? C15B C13B C14B 117.8(18) . . ? C15B C13B P6 120.3(13) . . ? C14B C13B P6 121.8(15) . . ? C16B C14B C13B 122(2) . . ? C13B C15B C17B 121.1(16) . . ? C18B C16B C14B 118.1(17) . . ? C18B C17B C15B 119(2) . . ? C16B C18B C17B 122(2) . . ? C21B C19B C20B 117(3) . . ? C21B C19B P6 120(2) . . ? C20B C19B P6 122(2) . . ? C22B C20B C19B 129(3) . . ? C19B C21B C23B 116(3) . . ? C20B C22B C24B 114(4) . . ? C24B C23B C21B 116(3) . . ? C22B C24B C23B 128(4) . . ? C27B C25B C26B 121(2) . . ? C27B C25B P7 115.8(19) . . ? C26B C25B P7 123.6(16) . . ? C28B C26B C25B 125(2) . . ? C25B C27B C29B 112(3) . . ? C26B C28B C30B 121(3) . . ? C30B C29B C27B 129(3) . . ? C29B C30B C28B 112(3) . . ? C32B C31B C33B 114(2) . . ? C32B C31B P7 121.3(18) . . ? C33B C31B P7 124.2(18) . . ? C31B C32B C34B 121(2) . . ? C35B C33B C31B 128(2) . . ? C36B C34B C32B 122(2) . . ? C33B C35B C36B 117(2) . . ? C34B C36B C35B 117(2) . . ? C39B C37B C38B 120.0(8) . . ? C39B C37B P8 120.2(12) . . ? C38B C37B P8 119.8(12) . . ? C40B C38B C37B 119.8(8) . . ? C37B C39B C41B 119.9(8) . . ? C42B C40B C38B 120.1(8) . . ? C42B C41B C39B 119.6(8) . . ? C41B C42B C40B 120.0(8) . . ? C44B C43B C45B 118.3(17) . . ? C44B C43B P8 119.5(13) . . ? C45B C43B P8 121.8(15) . . ? C43B C44B C46B 121.2(19) . . ? C47B C45B C43B 119.3(18) . . ? C48B C46B C44B 121(2) . . ? C48B C47B C45B 122(2) . . ? C47B C48B C46B 118(2) . . ? C2C C1C C5C 105.8(18) . . ? C2C C1C P6 126.1(16) . . ? C5C C1C P6 128.1(15) . . ? C2C C1C Fe1 69.7(12) . . ? C5C C1C Fe1 70.9(13) . . ? P6 C1C Fe1 124.6(11) . . ? C3C C2C C1C 106.2(19) . . ? C3C C2C Fe1 69.6(12) . . ? C1C C2C Fe1 68.1(11) . . ? C2C C3C C4C 111(2) . . ? C2C C3C Fe1 70.3(12) . . ? C4C C3C Fe1 74.3(13) . . ? C5C C4C C3C 110(2) . . ? C5C C4C Fe1 69.0(12) . . ? C3C C4C Fe1 66.6(13) . . ? C4C C5C C1C 107.5(17) . . ? C4C C5C Fe1 73.2(14) . . ? C1C C5C Fe1 66.7(11) . . ? C7C C6C C10C 103.3(17) . . ? C7C C6C P5 135.2(15) . . ? C10C C6C P5 121.4(17) . . ? C7C C6C Fe1 69.8(11) . . ? C10C C6C Fe1 68.0(11) . . ? P5 C6C Fe1 127.9(10) . . ? C8C C7C C6C 116.1(19) . . ? C8C C7C Fe1 73.4(11) . . ? C6C C7C Fe1 70.3(11) . . ? C7C C8C C9C 105.3(19) . . ? C7C C8C Fe1 68.6(13) . . ? C9C C8C Fe1 68.6(13) . . ? C8C C9C C10C 109(2) . . ? C8C C9C Fe1 71.3(17) . . ? C10C C9C Fe1 68.1(13) . . ? C9C C10C C6C 106(2) . . ? C9C C10C Fe1 70.7(15) . . ? C6C C10C Fe1 69.1(12) . . ? C12C C11C C15C 105.6(17) . . ? C12C C11C P8 129.2(17) . . ? C15C C11C P8 124.9(16) . . ? C12C C11C Fe2 69.4(10) . . ? C15C C11C Fe2 69.1(11) . . ? P8 C11C Fe2 120.4(11) . . ? C13C C12C C11C 109(2) . . ? C13C C12C Fe2 72.8(12) . . ? C11C C12C Fe2 69.7(11) . . ? C12C C13C C14C 110(2) . . ? C12C C13C Fe2 68.4(12) . . ? C14C C13C Fe2 73.6(13) . . ? C15C C14C C13C 104(2) . . ? C15C C14C Fe2 64.8(14) . . ? C13C C14C Fe2 65.7(13) . . ? C14C C15C C11C 111.2(19) . . ? C14C C15C Fe2 77.2(14) . . ? C11C C15C Fe2 68.9(12) . . ? C17C C16C C20C 104(2) . . ? C17C C16C P7 134.0(19) . . ? C20C C16C P7 122.2(15) . . ? C17C C16C Fe2 69.0(12) . . ? C20C C16C Fe2 71.7(12) . . ? P7 C16C Fe2 122.4(11) . . ? C18C C17C C16C 114(2) . . ? C18C C17C Fe2 72.7(13) . . ? C16C C17C Fe2 69.4(12) . . ? C17C C18C C19C 111(2) . . ? C17C C18C Fe2 69.7(13) . . ? C19C C18C Fe2 73.5(12) . . ? C18C C19C C20C 108(2) . . ? C18C C19C Fe2 67.6(14) . . ? C20C C19C Fe2 68.8(12) . . ? C19C C20C C16C 104(2) . . ? C19C C20C Fe2 69.5(13) . . ? C16C C20C Fe2 65.1(13) . . ? O1D S1D O2D 114.6(10) . . ? O1D S1D O3D 113.2(10) . . ? O2D S1D O3D 112.1(9) . . ? O1D S1D C1D 107.2(13) . . ? O2D S1D C1D 108.0(10) . . ? O3D S1D C1D 100.5(12) . . ? F1D C1D F3D 107.8(16) . . ? F1D C1D F2D 103.3(16) . . ? F3D C1D F2D 103.3(15) . . ? F1D C1D S1D 117.0(16) . . ? F3D C1D S1D 114.7(17) . . ? F2D C1D S1D 109.4(15) . . ? O4D S2D O5D 115.7(13) . . ? O4D S2D O6D 114.2(13) . . ? O5D S2D O6D 113.8(13) . . ? O4D S2D C2D 101(2) . . ? O5D S2D C2D 111.2(12) . . ? O6D S2D C2D 98.3(19) . . ? F6D C2D F4D 108.2(14) . . ? F6D C2D F5D 104.3(15) . . ? F4D C2D F5D 105.2(15) . . ? F6D C2D S2D 116.9(16) . . ? F4D C2D S2D 116.5(16) . . ? F5D C2D S2D 104(2) . . ? O7D S3D O8D 119.9(12) . . ? O7D S3D O9D 106.4(11) . . ? O8D S3D O9D 107.3(11) . . ? O7D S3D C3D 107.7(10) . . ? O8D S3D C3D 110.7(10) . . ? O9D S3D C3D 103.6(11) . . ? F9D C3D F7D 107.2(15) . . ? F9D C3D F8D 103.3(14) . . ? F7D C3D F8D 104.6(15) . . ? F9D C3D S3D 115.2(13) . . ? F7D C3D S3D 114.3(14) . . ? F8D C3D S3D 111.0(12) . . ? O11D S4D O10D 112.3(14) . . ? O11D S4D O12D 109.8(13) . . ? O10D S4D O12D 109.4(13) . . ? O11D S4D C4D 109.7(13) . . ? O10D S4D C4D 109.3(13) . . ? O12D S4D C4D 106.1(12) . . ? F10D C4D F12D 105.2(15) . . ? F10D C4D F11D 104.9(14) . . ? F12D C4D F11D 104.3(15) . . ? F10D C4D S4D 116.9(14) . . ? F12D C4D S4D 112.6(14) . . ? F11D C4D S4D 111.9(13) . . ? Cl1E C1E Cl2E 116.2(14) . . ? Cl4E C2E Cl3E 122.1(19) . . ? Cl5E C3E Cl6E 145(3) . . ? _diffrn_measured_fraction_theta_max 0.816 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 3.815 _refine_diff_density_min -2.164 _refine_diff_density_rms 0.228