# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _audit_creation_date 2009-02-26T17:30:55-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C60 H96 Cu4 N36 O6 Pt6, 20(N O3), 22(H2 O)' _chemical_formula_sum 'C60 H140 Cu4 N56 O88 Pt6' _chemical_formula_weight 4478.98 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _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 14.7659(5) _cell_length_b 15.7964(6) _cell_length_c 17.9343(6) _cell_angle_alpha 98.906(3) _cell_angle_beta 108.024(3) _cell_angle_gamma 115.872(3) _cell_volume 3367.5(2) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 13057 _cell_measurement_theta_min 2.284 _cell_measurement_theta_max 28.2485 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prisms _exptl_crystal_colour green _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 2.209 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2180 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 6.956 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.120 _exptl_absorpt_correction_T_max 0.249 _exptl_absorpt_process_details sadabs #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0404 _diffrn_reflns_av_unetI/netI 0.0997 _diffrn_reflns_number 30149 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 28.3 _diffrn_reflns_theta_full 25 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.84 _reflns_number_total 14061 _reflns_number_gt 9454 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'POV-Ray for Windows (version 3.6)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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. High intense residual peaks are near the Pt atoms. Several nitrate anions and water molecules were refined under thermally and positionally restrained conditions (DFIX, SIMU, ISOR, and/or DELU commands). ; _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^)+(0.0849P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 14061 _refine_ls_number_parameters 868 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0798 _refine_ls_R_factor_gt 0.0528 _refine_ls_wR_factor_ref 0.1469 _refine_ls_wR_factor_gt 0.1408 _refine_ls_goodness_of_fit_ref 0.992 _refine_ls_restrained_S_all 0.997 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 4.65 _refine_diff_density_min -3.87 _refine_diff_density_rms 0.286 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 0.89840(3) 0.19271(3) 0.37050(3) 0.01084(11) Uani 1 1 d . . . Pt2 Pt 1.42521(3) 0.55806(3) 0.30940(3) 0.01209(11) Uani 1 1 d . . . Pt3 Pt 1.24416(3) -0.00709(3) 0.25553(3) 0.01152(11) Uani 1 1 d . . . Cu1 Cu 0.91007(11) 0.49173(10) 0.13550(9) 0.0171(3) Uani 1 1 d . . . Cu2 Cu 0.66606(11) -0.21772(9) 0.02850(8) 0.0130(3) Uani 1 1 d . . . N11 N 0.9766(8) 0.3062(6) 0.4785(5) 0.016(2) Uani 1 1 d . . . H11A H 1.0341 0.3608 0.477 0.019 Uiso 1 1 calc R . . H11B H 0.9278 0.3242 0.4862 0.019 Uiso 1 1 calc R . . C12 C 1.0206(11) 0.2750(9) 0.5485(7) 0.024(3) Uani 1 1 d . . . H12A H 1.0365 0.3198 0.602 0.029 Uiso 1 1 calc R . . H12B H 1.0902 0.2781 0.5519 0.029 Uiso 1 1 calc R . . C13 C 0.9333(11) 0.1699(8) 0.5317(7) 0.024(3) Uani 1 1 d . . . H13A H 0.9629 0.142 0.572 0.029 Uiso 1 1 calc R . . H13B H 0.8678 0.1684 0.5369 0.029 Uiso 1 1 calc R . . N14 N 0.9014(7) 0.1105(6) 0.4452(5) 0.014(2) Uani 1 1 d . . . H14A H 0.8324 0.0539 0.4254 0.016 Uiso 1 1 calc R . . H14B H 0.9517 0.0909 0.4453 0.016 Uiso 1 1 calc R . . N21 N 1.5755(7) 0.5746(7) 0.3692(6) 0.022(2) Uani 1 1 d . . . H21A H 1.5687 0.5269 0.3943 0.026 Uiso 1 1 calc R . . H21B H 1.6045 0.5669 0.3318 0.026 Uiso 1 1 calc R . . C22 C 1.6488(10) 0.6746(9) 0.4319(8) 0.028(3) Uani 1 1 d . . . H22A H 1.6715 0.7254 0.4048 0.034 Uiso 1 1 calc R . . H22B H 1.7165 0.6793 0.471 0.034 Uiso 1 1 calc R . . C23 C 1.5874(10) 0.6921(10) 0.4773(8) 0.028(3) Uani 1 1 d . . . H23A H 1.6306 0.7626 0.5146 0.034 Uiso 1 1 calc R . . H23B H 1.5758 0.6486 0.5119 0.034 Uiso 1 1 calc R . . N24 N 1.4778(8) 0.6695(7) 0.4160(6) 0.025(3) Uani 1 1 d . . . H24A H 1.4847 0.7259 0.4039 0.03 Uiso 1 1 calc R . . H24B H 1.4267 0.6494 0.4382 0.03 Uiso 1 1 calc R . . N31 N 1.4072(8) 0.0525(7) 0.3286(6) 0.022(2) Uani 1 1 d . . . H31A H 1.4339 0.0178 0.3055 0.027 Uiso 1 1 calc R . . H31B H 1.4465 0.118 0.3318 0.027 Uiso 1 1 calc R . . C32 C 1.4228(9) 0.0479(10) 0.4113(8) 0.030(3) Uani 1 1 d . . . H32A H 1.4216 0.1035 0.4443 0.036 Uiso 1 1 calc R . . H32B H 1.4954 0.0539 0.4404 0.036 Uiso 1 1 calc R . . C33 C 1.3284(10) -0.0524(9) 0.4022(8) 0.028(3) Uani 1 1 d . . . H33A H 1.3353 -0.1082 0.3765 0.034 Uiso 1 1 calc R . . H33B H 1.329 -0.0547 0.4572 0.034 Uiso 1 1 calc R . . N34 N 1.2254(7) -0.0591(6) 0.3478(5) 0.014(2) Uani 1 1 d . . . H34A H 1.207 -0.0228 0.3789 0.017 Uiso 1 1 calc R . . H34B H 1.1681 -0.1247 0.3255 0.017 Uiso 1 1 calc R . . N1A N 0.8983(7) 0.4059(7) 0.2080(5) 0.016(2) Uani 1 1 d . . . C2A C 0.9884(9) 0.3996(8) 0.2435(7) 0.014(2) Uani 1 1 d . . . C3A C 0.9897(9) 0.3377(8) 0.2886(7) 0.014(2) Uani 1 1 d . . . H3AA H 1.054 0.3331 0.3109 0.017 Uiso 1 1 calc R . . N4A N 0.8989(7) 0.2825(6) 0.3016(6) 0.013(2) Uani 1 1 d . . . C5A C 0.8110(9) 0.2917(8) 0.2694(7) 0.0183(18) Uani 1 1 d . . . H5AA H 0.7476 0.2552 0.2792 0.022 Uiso 1 1 calc R . . C6A C 0.8088(9) 0.3521(8) 0.2224(7) 0.0183(18) Uani 1 1 d . . . H6AA H 0.7441 0.3562 0.1998 0.022 Uiso 1 1 calc R . . N1B N 1.0695(8) 0.5255(7) 0.1871(6) 0.020(2) Uani 1 1 d . . . C2B C 1.0855(9) 0.4670(7) 0.2311(6) 0.0096(15) Uani 1 1 d . . . C3B C 1.1871(8) 0.4757(7) 0.2643(6) 0.0096(15) Uani 1 1 d . . . H3BA H 1.1962 0.4318 0.2925 0.012 Uiso 1 1 calc R . . N4B N 1.2757(7) 0.5471(6) 0.2570(6) 0.015(2) Uani 1 1 d . . . C5B C 1.2597(9) 0.6052(8) 0.2186(7) 0.019(3) Uani 1 1 d . . . H5BA H 1.3215 0.6571 0.2154 0.023 Uiso 1 1 calc R . . C6B C 1.1556(9) 0.5957(8) 0.1812(7) 0.019(3) Uani 1 1 d . . . H6BA H 1.1471 0.639 0.1521 0.022 Uiso 1 1 calc R . . N1C N 1.3659(7) 0.3263(6) 0.0696(5) 0.0117(19) Uani 1 1 d . . . C2C C 1.3443(9) 0.2952(7) 0.1310(7) 0.013(2) Uani 1 1 d . . . C3C C 1.3555(9) 0.3591(8) 0.1985(7) 0.017(2) Uani 1 1 d . . . H3CA H 1.3396 0.3358 0.2412 0.02 Uiso 1 1 calc R . . N4C N 1.3895(7) 0.4563(6) 0.2048(5) 0.013(2) Uani 1 1 d . . . C5C C 1.4092(8) 0.4850(7) 0.1428(7) 0.013(2) Uani 1 1 d . . . H5CA H 1.4327 0.5524 0.146 0.015 Uiso 1 1 calc R . . C6C C 1.3969(9) 0.4211(8) 0.0748(7) 0.017(3) Uani 1 1 d . . . H6CA H 1.4104 0.4438 0.0312 0.02 Uiso 1 1 calc R . . N1D N 1.3057(7) 0.1398(6) 0.0504(5) 0.012(2) Uani 1 1 d . . . C2D C 1.3130(8) 0.1904(7) 0.1194(7) 0.012(2) Uani 1 1 d . . . C3D C 1.2955(8) 0.1482(8) 0.1795(7) 0.013(2) Uani 1 1 d . . . H3DA H 1.3002 0.1858 0.2288 0.015 Uiso 1 1 calc R . . N4D N 1.2718(7) 0.0530(6) 0.1671(5) 0.0105(19) Uani 1 1 d . . . C5D C 1.2657(9) 0.0023(8) 0.0976(7) 0.014(2) Uani 1 1 d . . . H5DA H 1.25 -0.0645 0.0886 0.017 Uiso 1 1 calc R . . C6D C 1.2820(9) 0.0463(8) 0.0384(7) 0.016(2) Uani 1 1 d . . . H6DA H 1.2761 0.009 -0.0116 0.019 Uiso 1 1 calc R . . N1E N 0.8526(8) -0.1664(6) 0.0941(6) 0.017(2) Uani 1 1 d . . . C2E C 0.9087(9) -0.0811(8) 0.1589(6) 0.013(2) Uani 1 1 d . . . C3E C 1.0207(9) -0.0339(8) 0.2025(7) 0.014(2) Uani 1 1 d . . . H3EA H 1.0584 0.0293 0.2449 0.017 Uiso 1 1 calc R . . N4E N 1.0793(7) -0.0737(6) 0.1875(5) 0.0117(19) Uani 1 1 d . . . C5E C 1.0251(9) -0.1607(8) 0.1229(7) 0.018(3) Uani 1 1 d . . . H5EA H 1.0641 -0.1912 0.1102 0.021 Uiso 1 1 calc R . . C6E C 0.9108(9) -0.2046(8) 0.0754(7) 0.018(3) Uani 1 1 d . . . H6EA H 0.8734 -0.2635 0.0283 0.022 Uiso 1 1 calc R . . N1F N 0.7322(8) -0.0928(7) 0.1305(5) 0.014(2) Uani 1 1 d . . . C2F C 0.8399(9) -0.0426(7) 0.1782(6) 0.010(2) Uani 1 1 d . . . C3F C 0.8871(9) 0.0412(8) 0.2472(7) 0.017(3) Uani 1 1 d . . . H3FA H 0.9649 0.0762 0.281 0.02 Uiso 1 1 calc R . . N4F N 0.8253(7) 0.0730(7) 0.2667(5) 0.015(2) Uani 1 1 d . . . C5F C 0.7142(9) 0.0194(8) 0.2189(8) 0.022(3) Uani 1 1 d . . . H5FA H 0.6674 0.0379 0.2339 0.026 Uiso 1 1 calc R . . C6F C 0.6688(9) -0.0611(8) 0.1493(7) 0.014(2) Uani 1 1 d . . . H6FA H 0.5917 -0.0947 0.114 0.016 Uiso 1 1 calc R . . N1N N 1.5795(9) 0.8958(8) 0.3609(7) 0.030(3) Uani 1 1 d . . . O11 O 1.5737(9) 0.8176(7) 0.3275(6) 0.047(3) Uani 1 1 d . . . O12 O 1.6534(8) 0.9762(8) 0.3646(7) 0.056(3) Uani 1 1 d . . . O13 O 1.5158(10) 0.8916(11) 0.3922(8) 0.073(4) Uani 1 1 d . . . N2N N 1.3465(16) -0.1681(11) 0.1522(9) 0.057(3) Uani 1 1 d . . . O21 O 1.2549(15) -0.1824(11) 0.1530(10) 0.100(4) Uani 1 1 d . . . O22 O 1.4344(11) -0.0916(13) 0.1999(12) 0.117(5) Uani 1 1 d . . . O23 O 1.3396(12) -0.2349(14) 0.0991(10) 0.122(5) Uani 1 1 d . . . N3N N 0.7079(13) 0.4939(12) 0.0772(9) 0.056(3) Uani 1 1 d . . . O31 O 0.7522(10) 0.4402(9) 0.0986(8) 0.064(3) Uani 1 1 d . . . O32 O 0.6063(11) 0.4485(11) 0.0438(9) 0.082(3) Uani 1 1 d . . . O33 O 0.7654(11) 0.5793(9) 0.0888(9) 0.077(3) Uani 1 1 d . . . N4N N 1.2142(10) 0.2649(9) 0.3480(7) 0.037(2) Uani 1 1 d . . . O41 O 1.2852(15) 0.3512(11) 0.3562(9) 0.105(4) Uani 1 1 d . . . O42 O 1.2220(12) 0.1974(14) 0.3156(9) 0.115(5) Uani 1 1 d . . . O43 O 1.1372(13) 0.2486(13) 0.3695(12) 0.115(4) Uani 1 1 d . . . N5N N 0.8891(10) 0.5570(9) -0.0062(8) 0.034(3) Uani 1 1 d . . . O51 O 0.9509(16) 0.5745(11) 0.0680(8) 0.125(6) Uani 1 1 d . . . O52 O 0.7946(9) 0.4803(8) -0.0408(6) 0.045(3) Uani 1 1 d . . . O53 O 0.9215(9) 0.6169(8) -0.0425(6) 0.046(3) Uani 1 1 d . . . N6N N 1.1232(8) 0.0610(7) 0.4586(6) 0.020(2) Uani 1 1 d . . . O61 O 1.2158(7) 0.0646(6) 0.4854(6) 0.033(2) Uani 1 1 d . . . O62 O 1.1001(8) 0.1058(7) 0.5059(5) 0.036(3) Uani 1 1 d . . . O63 O 1.0542(8) 0.0132(7) 0.3844(5) 0.038(2) Uani 1 1 d . . . N7N N 1.0089(9) 0.7013(7) 0.2603(7) 0.026(2) Uani 1 1 d . . . O71 O 0.9358(7) 0.6118(6) 0.2474(5) 0.030(2) Uani 1 1 d . . . O72 O 0.9851(7) 0.7675(6) 0.2719(6) 0.034(2) Uani 1 1 d . . . O73 O 1.1003(10) 0.7239(8) 0.2638(10) 0.085(5) Uani 1 1 d . . . N8N N 1.5386(11) 0.3415(8) 0.3895(7) 0.056(3) Uani 1 1 d D . . O81 O 1.5786(9) 0.4287(7) 0.4488(6) 0.064(3) Uani 1 1 d D . . O82 O 1.5226(11) 0.3387(9) 0.3124(6) 0.082(3) Uani 1 1 d D . . O83 O 1.5235(11) 0.2614(7) 0.4076(8) 0.077(3) Uani 1 1 d D . . N9N N 1.0417(10) 0.1869(8) 0.1330(8) 0.057(3) Uani 1 1 d D . . O91 O 1.0767(11) 0.2739(8) 0.1816(8) 0.100(4) Uani 1 1 d D . . O92 O 0.9418(8) 0.1115(9) 0.1118(10) 0.117(5) Uani 1 1 d D . . O93 O 1.1089(10) 0.1710(12) 0.1064(9) 0.122(5) Uani 1 1 d D . . N10N N 1.7457(8) 0.3106(7) 0.5417(6) 0.037(2) Uani 1 1 d D . . O101 O 1.7988(11) 0.3941(8) 0.6033(7) 0.105(4) Uani 1 1 d D . . O102 O 1.7888(10) 0.2967(12) 0.4909(8) 0.115(5) Uani 1 1 d D . . O103 O 1.6359(8) 0.2561(11) 0.5159(10) 0.115(4) Uani 1 1 d D . . O1 O 0.8651(11) 0.3400(10) 0.0351(8) 0.086(3) Uani 1 1 d . . . H11 H 0.8237 0.3248 -0.0157 0.104 Uiso 1 1 d R . . H12 H 0.9276 0.3494 0.0383 0.104 Uiso 1 1 d R . . O2 O 0.4929(6) -0.2415(6) -0.0135(5) 0.027(2) Uani 1 1 d . . . H21 H 0.4672 -0.2289 0.0204 0.032 Uiso 1 1 d R . . H22 H 0.4413 -0.2961 -0.0524 0.032 Uiso 1 1 d R . . O3 O 0.6241(6) -0.3076(5) 0.0907(5) 0.0175(17) Uani 1 1 d . . . H31 H 0.5901 -0.3682 0.0595 0.021 Uiso 1 1 d R . . H32 H 0.5881 -0.3031 0.1184 0.021 Uiso 1 1 d R . . O1W O 0.7712(8) -0.2835(8) 0.2310(6) 0.043(3) Uani 1 1 d . . . H1W H 0.8261 -0.2828 0.2246 0.052 Uiso 1 1 d R . . H2W H 0.771 -0.2316 0.2236 0.052 Uiso 1 1 d R . . O2W O 1.6374(8) 1.1404(7) 0.3423(6) 0.042(3) Uani 1 1 d . . . H3W H 1.6297 1.0834 0.3399 0.05 Uiso 1 1 d R . . H4W H 1.68 1.1795 0.3924 0.05 Uiso 1 1 d R . . O3W O 1.2132(8) 0.1259(7) 0.6724(6) 0.042(3) Uani 1 1 d . . . H5W H 1.2097 0.0767 0.6877 0.051 Uiso 1 1 d R . . H6W H 1.2087 0.1134 0.6231 0.051 Uiso 1 1 d R . . O4W O 0.4987(7) -0.2812(6) 0.1619(5) 0.025(2) Uani 1 1 d . . . H7W H 0.5155 -0.2608 0.2137 0.03 Uiso 1 1 d R . . H8W H 0.4306 -0.3004 0.1355 0.03 Uiso 1 1 d R . . O5W O 0.7823(9) 0.1690(8) 0.0844(8) 0.074(4) Uani 1 1 d . . . H9W H 0.8175 0.2199 0.1282 0.088 Uiso 1 1 d R . . H10W H 0.8294 0.166 0.068 0.088 Uiso 1 1 d R . . O6W O 0.6549(9) -0.4681(9) 0.2500(7) 0.059(3) Uani 1 1 d . . . H11W H 0.6632 -0.4102 0.2619 0.071 Uiso 1 1 d R . . H12W H 0.6029 -0.5028 0.2012 0.071 Uiso 1 1 d R . . O7W O 0.5649(10) 0.1028(10) 0.0629(11) 0.111(7) Uani 1 1 d . . . H13W H 0.5439 0.0657 0.0908 0.133 Uiso 1 1 d R . . H14W H 0.6124 0.0938 0.051 0.133 Uiso 1 1 d R . . O8W O 1.5277(10) 1.1605(14) 0.2004(12) 0.134(8) Uani 1 1 d . . . H15W H 1.4592 1.1357 0.1895 0.161 Uiso 1 1 d R . . H16W H 1.556 1.2228 0.2089 0.161 Uiso 1 1 d R . . O9W O 1.1818(11) 0.4708(14) 0.5026(15) 0.198(14) Uani 1 1 d . . . H17W H 1.2315 0.4679 0.49 0.238 Uiso 1 1 d R . . H18W H 1.1703 0.5136 0.485 0.238 Uiso 1 1 d R . . O10W O 0.7727(11) -0.5359(11) 0.3582(9) 0.086(3) Uani 1 1 d . . . H19W H 0.7595 -0.5229 0.3119 0.104 Uiso 1 1 d R . . H20W H 0.7132 -0.5887 0.3494 0.104 Uiso 1 1 d R . . O11W O 1.0597(15) 0.5197(10) 0.5863(8) 0.125(6) Uani 1 1 d . . . H21W H 1.0833 0.5839 0.6022 0.15 Uiso 1 1 d R . . H22W H 1.0214 0.489 0.602 0.15 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0125(2) 0.0106(2) 0.0103(2) 0.00499(16) 0.00629(17) 0.00517(17) Pt2 0.0113(2) 0.0092(2) 0.0131(2) 0.00301(16) 0.00508(17) 0.00358(17) Pt3 0.0134(2) 0.0118(2) 0.0109(2) 0.00583(16) 0.00573(17) 0.00658(17) Cu1 0.0148(7) 0.0183(7) 0.0189(8) 0.0122(6) 0.0054(6) 0.0082(6) Cu2 0.0171(7) 0.0115(6) 0.0079(7) 0.0031(5) 0.0048(6) 0.0058(5) N11 0.020(5) 0.012(4) 0.009(5) 0.000(4) 0.007(4) 0.004(4) C12 0.037(8) 0.023(6) 0.015(6) 0.010(5) 0.011(6) 0.016(6) C13 0.040(8) 0.018(6) 0.014(6) 0.005(5) 0.018(6) 0.009(6) N14 0.013(5) 0.010(4) 0.012(5) 0.007(4) 0.003(4) 0.002(4) N21 0.016(5) 0.029(6) 0.024(6) 0.011(4) 0.007(4) 0.015(5) C22 0.022(7) 0.022(6) 0.025(7) 0.006(5) 0.002(6) 0.006(5) C23 0.026(7) 0.035(7) 0.021(7) 0.003(6) 0.004(6) 0.019(6) N24 0.025(6) 0.017(5) 0.016(5) -0.005(4) -0.005(5) 0.009(4) N31 0.016(5) 0.026(5) 0.020(6) 0.011(4) 0.004(4) 0.009(4) C32 0.007(6) 0.051(9) 0.020(7) 0.011(6) -0.001(5) 0.011(6) C33 0.031(7) 0.030(7) 0.026(7) 0.020(6) 0.005(6) 0.019(6) N34 0.011(5) 0.014(5) 0.013(5) 0.006(4) 0.004(4) 0.002(4) N1A 0.016(5) 0.022(5) 0.007(5) 0.008(4) 0.000(4) 0.011(4) C2A 0.018(6) 0.011(5) 0.012(6) 0.001(4) 0.009(5) 0.006(5) C3A 0.015(6) 0.017(5) 0.009(5) 0.006(4) 0.003(5) 0.009(5) N4A 0.017(5) 0.010(4) 0.014(5) 0.010(4) 0.009(4) 0.004(4) C5A 0.010(4) 0.020(4) 0.026(5) 0.013(3) 0.010(3) 0.005(3) C6A 0.010(4) 0.020(4) 0.026(5) 0.013(3) 0.010(3) 0.005(3) N1B 0.018(5) 0.017(5) 0.018(5) 0.003(4) 0.003(4) 0.008(4) C2B 0.017(4) 0.007(3) 0.007(4) 0.006(3) 0.007(3) 0.005(3) C3B 0.017(4) 0.007(3) 0.007(4) 0.006(3) 0.007(3) 0.005(3) N4B 0.017(5) 0.009(4) 0.014(5) -0.001(4) 0.005(4) 0.006(4) C5B 0.021(6) 0.016(6) 0.017(6) 0.008(5) 0.008(5) 0.007(5) C6B 0.018(6) 0.017(6) 0.027(7) 0.014(5) 0.011(5) 0.011(5) N1C 0.011(5) 0.015(5) 0.006(4) 0.005(4) 0.001(4) 0.004(4) C2C 0.016(6) 0.007(5) 0.012(6) 0.003(4) 0.005(5) 0.004(4) C3C 0.019(6) 0.020(6) 0.013(6) 0.012(5) 0.008(5) 0.008(5) N4C 0.018(5) 0.009(4) 0.010(5) 0.002(4) 0.006(4) 0.005(4) C5C 0.012(5) 0.003(5) 0.014(6) 0.001(4) -0.004(5) 0.003(4) C6C 0.016(6) 0.014(5) 0.011(6) 0.007(4) 0.002(5) 0.003(5) N1D 0.017(5) 0.014(4) 0.005(4) 0.003(4) 0.004(4) 0.008(4) C2D 0.005(5) 0.008(5) 0.014(6) 0.004(4) 0.002(4) -0.001(4) C3D 0.011(5) 0.014(5) 0.013(6) 0.007(4) 0.005(5) 0.006(4) N4D 0.016(5) 0.011(4) 0.011(5) 0.008(4) 0.007(4) 0.011(4) C5D 0.016(6) 0.010(5) 0.013(6) 0.007(4) 0.005(5) 0.003(5) C6D 0.019(6) 0.016(6) 0.012(6) 0.003(4) 0.005(5) 0.009(5) N1E 0.020(5) 0.014(5) 0.011(5) 0.000(4) 0.005(4) 0.007(4) C2E 0.029(6) 0.013(5) 0.003(5) 0.004(4) 0.008(5) 0.015(5) C3E 0.019(6) 0.012(5) 0.012(6) 0.005(4) 0.009(5) 0.007(5) N4E 0.016(5) 0.009(4) 0.016(5) 0.009(4) 0.009(4) 0.008(4) C5E 0.015(6) 0.013(5) 0.024(7) 0.008(5) 0.011(5) 0.004(5) C6E 0.019(6) 0.017(6) 0.009(6) -0.006(4) 0.000(5) 0.009(5) N1F 0.025(5) 0.019(5) 0.004(4) 0.007(4) 0.009(4) 0.015(4) C2F 0.014(5) 0.011(5) 0.009(5) 0.008(4) 0.005(4) 0.008(4) C3F 0.018(6) 0.023(6) 0.010(6) 0.005(5) 0.005(5) 0.012(5) N4F 0.015(5) 0.024(5) 0.007(5) 0.003(4) 0.006(4) 0.011(4) C5F 0.017(6) 0.019(6) 0.032(7) 0.010(5) 0.014(5) 0.009(5) C6F 0.016(6) 0.018(6) 0.014(6) 0.007(4) 0.011(5) 0.010(5) N1N 0.031(7) 0.033(6) 0.017(6) 0.006(5) 0.007(5) 0.011(5) O11 0.067(7) 0.035(6) 0.029(6) -0.002(4) 0.006(5) 0.032(6) O12 0.025(5) 0.046(6) 0.067(8) 0.039(6) 0.001(5) 0.000(5) O13 0.048(7) 0.121(11) 0.059(9) 0.014(8) 0.036(7) 0.046(8) N2N 0.105(9) 0.048(6) 0.049(6) 0.019(5) 0.043(7) 0.056(7) O21 0.130(10) 0.075(7) 0.091(8) 0.029(6) 0.031(7) 0.060(7) O22 0.050(6) 0.107(9) 0.154(12) 0.048(9) 0.003(7) 0.033(7) O23 0.072(7) 0.186(13) 0.095(9) 0.009(9) 0.001(7) 0.091(9) N3N 0.066(7) 0.065(7) 0.057(7) 0.033(6) 0.031(6) 0.043(6) O31 0.071(6) 0.070(6) 0.101(8) 0.057(6) 0.055(6) 0.053(5) O32 0.061(6) 0.092(7) 0.075(7) 0.030(6) 0.017(6) 0.032(6) O33 0.083(7) 0.043(5) 0.118(9) 0.023(5) 0.054(6) 0.036(5) N4N 0.037(5) 0.042(5) 0.025(5) -0.001(4) 0.012(4) 0.020(4) O41 0.159(11) 0.059(6) 0.061(7) 0.020(5) 0.021(7) 0.045(7) O42 0.081(8) 0.179(12) 0.072(8) -0.014(8) 0.028(6) 0.078(8) O43 0.082(8) 0.133(11) 0.137(11) 0.045(9) 0.067(8) 0.048(8) N5N 0.043(8) 0.034(7) 0.041(8) 0.017(6) 0.026(6) 0.025(6) O51 0.214(13) 0.089(7) 0.043(6) -0.005(5) -0.020(7) 0.114(9) O52 0.044(6) 0.057(7) 0.028(6) 0.017(5) 0.007(5) 0.027(6) O53 0.080(8) 0.051(7) 0.046(7) 0.034(6) 0.041(6) 0.049(6) N6N 0.024(6) 0.017(5) 0.018(6) 0.011(4) 0.009(5) 0.007(4) O61 0.030(5) 0.029(5) 0.032(6) 0.004(4) 0.006(4) 0.017(4) O62 0.045(6) 0.051(6) 0.021(5) 0.005(4) 0.008(5) 0.037(5) O63 0.046(6) 0.037(5) 0.015(5) 0.006(4) 0.003(5) 0.017(5) N7N 0.032(7) 0.019(5) 0.026(6) 0.006(4) 0.015(5) 0.011(5) O71 0.032(5) 0.016(4) 0.025(5) 0.000(4) 0.007(4) 0.004(4) O72 0.036(5) 0.027(5) 0.038(6) 0.009(4) 0.014(5) 0.017(4) O73 0.042(7) 0.022(6) 0.171(15) -0.004(7) 0.053(8) 0.007(5) N8N 0.066(7) 0.065(7) 0.057(7) 0.033(6) 0.031(6) 0.043(6) O81 0.071(6) 0.070(6) 0.101(8) 0.057(6) 0.055(6) 0.053(5) O82 0.061(6) 0.092(7) 0.075(7) 0.030(6) 0.017(6) 0.032(6) O83 0.083(7) 0.043(5) 0.118(9) 0.023(5) 0.054(6) 0.036(5) N9N 0.105(9) 0.048(6) 0.049(6) 0.019(5) 0.043(7) 0.056(7) O91 0.130(10) 0.075(7) 0.091(8) 0.029(6) 0.031(7) 0.060(7) O92 0.050(6) 0.107(9) 0.154(12) 0.048(9) 0.003(7) 0.033(7) O93 0.072(7) 0.186(13) 0.095(9) 0.009(9) 0.001(7) 0.091(9) N10N 0.037(5) 0.042(5) 0.025(5) -0.001(4) 0.012(4) 0.020(4) O101 0.159(11) 0.059(6) 0.061(7) 0.020(5) 0.021(7) 0.045(7) O102 0.081(8) 0.179(12) 0.072(8) -0.014(8) 0.028(6) 0.078(8) O103 0.082(8) 0.133(11) 0.137(11) 0.045(9) 0.067(8) 0.048(8) O1 0.069(6) 0.112(8) 0.072(7) 0.010(6) 0.027(6) 0.050(6) O2 0.014(4) 0.024(5) 0.033(5) 0.003(4) 0.009(4) 0.006(4) O3 0.021(4) 0.014(4) 0.020(4) 0.006(3) 0.014(4) 0.007(3) O1W 0.051(6) 0.066(7) 0.022(5) 0.009(5) 0.013(5) 0.043(6) O2W 0.040(6) 0.033(5) 0.051(7) 0.011(5) 0.023(5) 0.017(5) O3W 0.066(7) 0.037(6) 0.043(6) 0.025(5) 0.030(6) 0.033(5) O4W 0.027(5) 0.027(5) 0.025(5) 0.007(4) 0.014(4) 0.015(4) O5W 0.058(8) 0.044(7) 0.091(10) -0.015(7) 0.033(7) 0.015(6) O6W 0.065(8) 0.065(8) 0.050(7) 0.017(6) 0.030(6) 0.032(7) O7W 0.043(8) 0.074(10) 0.175(18) 0.061(11) 0.014(9) 0.014(7) O8W 0.034(8) 0.179(18) 0.22(2) 0.134(17) 0.070(11) 0.052(10) O9W 0.036(8) 0.176(19) 0.36(3) 0.22(2) 0.045(13) 0.017(10) O10W 0.069(6) 0.112(8) 0.072(7) 0.010(6) 0.027(6) 0.050(6) O11W 0.214(13) 0.089(7) 0.043(6) -0.005(5) -0.020(7) 0.114(9) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 N11 2.008(8) . ? Pt1 N14 2.009(8) . ? Pt1 N4A 2.019(9) . ? Pt1 N4F 2.023(9) . ? Pt2 N21 2.019(8) . ? Pt2 N4C 2.024(9) . ? Pt2 N4B 2.030(9) . ? Pt2 N24 2.050(9) . ? Pt3 N34 1.999(9) . ? Pt3 N4E 2.013(8) . ? Pt3 N31 2.022(9) . ? Pt3 N4D 2.028(9) . ? Cu1 O31 1.938(12) . ? Cu1 O51 1.948(18) . ? Cu1 N1A 2.010(9) . ? Cu1 N1B 2.021(9) . ? Cu1 O71 2.342(9) . ? Cu2 O3 1.947(8) . ? Cu2 N1C 2.026(9) 2_755 ? Cu2 N1D 2.037(9) 2_755 ? Cu2 N1F 2.070(8) . ? Cu2 O2 2.264(8) . ? Cu2 N1E 2.319(9) . ? N11 C12 1.486(14) . ? N11 H11A 0.92 . ? N11 H11B 0.92 . ? C12 C13 1.498(16) . ? C12 H12A 0.99 . ? C12 H12B 0.99 . ? C13 N14 1.490(14) . ? C13 H13A 0.99 . ? C13 H13B 0.99 . ? N14 H14A 0.92 . ? N14 H14B 0.92 . ? N21 C22 1.462(14) . ? N21 H21A 0.92 . ? N21 H21B 0.92 . ? C22 C23 1.472(18) . ? C22 H22A 0.99 . ? C22 H22B 0.99 . ? C23 N24 1.492(14) . ? C23 H23A 0.99 . ? C23 H23B 0.99 . ? N24 H24A 0.92 . ? N24 H24B 0.92 . ? N31 C32 1.448(15) . ? N31 H31A 0.92 . ? N31 H31B 0.92 . ? C32 C33 1.527(17) . ? C32 H32A 0.99 . ? C32 H32B 0.99 . ? C33 N34 1.479(13) . ? C33 H33A 0.99 . ? C33 H33B 0.99 . ? N34 H34A 0.92 . ? N34 H34B 0.92 . ? N1A C2A 1.340(13) . ? N1A C6A 1.354(14) . ? C2A C3A 1.364(15) . ? C2A C2B 1.476(15) . ? C3A N4A 1.360(14) . ? C3A H3AA 0.95 . ? N4A C5A 1.328(14) . ? C5A C6A 1.373(15) . ? C5A H5AA 0.95 . ? C6A H6AA 0.95 . ? N1B C6B 1.321(15) . ? N1B C2B 1.355(13) . ? C2B C3B 1.367(14) . ? C3B N4B 1.364(14) . ? C3B H3BA 0.95 . ? N4B C5B 1.288(14) . ? C5B C6B 1.400(15) . ? C5B H5BA 0.95 . ? C6B H6BA 0.95 . ? N1C C6C 1.339(13) . ? N1C C2C 1.342(14) . ? N1C Cu2 2.026(9) 2_755 ? C2C C3C 1.365(15) . ? C2C C2D 1.471(13) . ? C3C N4C 1.363(13) . ? C3C H3CA 0.95 . ? N4C C5C 1.330(14) . ? C5C C6C 1.365(15) . ? C5C H5CA 0.95 . ? C6C H6CA 0.95 . ? N1D C2D 1.309(14) . ? N1D C6D 1.325(13) . ? N1D Cu2 2.037(9) 2_755 ? C2D C3D 1.385(15) . ? C3D N4D 1.350(13) . ? C3D H3DA 0.95 . ? N4D C5D 1.327(14) . ? C5D C6D 1.383(16) . ? C5D H5DA 0.95 . ? C6D H6DA 0.95 . ? N1E C6E 1.336(14) . ? N1E C2E 1.341(13) . ? C2E C3E 1.358(15) . ? C2E C2F 1.486(14) . ? C3E N4E 1.335(13) . ? C3E H3EA 0.95 . ? N4E C5E 1.359(13) . ? C5E C6E 1.401(15) . ? C5E H5EA 0.95 . ? C6E H6EA 0.95 . ? N1F C2F 1.318(13) . ? N1F C6F 1.340(13) . ? C2F C3F 1.388(14) . ? C3F N4F 1.323(14) . ? C3F H3FA 0.95 . ? N4F C5F 1.354(14) . ? C5F C6F 1.367(15) . ? C5F H5FA 0.95 . ? C6F H6FA 0.95 . ? N1N O13 1.219(15) . ? N1N O12 1.236(14) . ? N1N O11 1.241(13) . ? N2N O22 1.225(19) . ? N2N O23 1.251(19) . ? N2N O21 1.28(2) . ? N3N O33 1.178(17) . ? N3N O32 1.223(17) . ? N3N O31 1.313(15) . ? N4N O42 1.202(17) . ? N4N O43 1.246(19) . ? N4N O41 1.255(18) . ? N5N O53 1.241(15) . ? N5N O52 1.248(14) . ? N5N O51 1.262(16) . ? N6N O62 1.241(13) . ? N6N O63 1.248(12) . ? N6N O61 1.274(12) . ? N7N O73 1.214(14) . ? N7N O72 1.247(12) . ? N7N O71 1.277(13) . ? N8N O83 1.297(8) . ? N8N O82 1.319(8) . ? N8N O81 1.352(8) . ? N9N O91 1.282(8) . ? N9N O92 1.312(8) . ? N9N O93 1.322(8) . ? N10N O101 1.298(8) . ? N10N O102 1.304(8) . ? N10N O103 1.333(8) . ? O1 H11 0.8498 . ? O1 H12 0.8499 . ? O2 H21 0.8498 . ? O2 H22 0.8504 . ? O3 H31 0.8501 . ? O3 H32 0.8491 . ? O1W H1W 0.8491 . ? O1W H2W 0.8499 . ? O2W H3W 0.849 . ? O2W H4W 0.8504 . ? O3W H5W 0.8493 . ? O3W H6W 0.8505 . ? O4W H7W 0.8496 . ? O4W H8W 0.8496 . ? O5W H9W 0.8497 . ? O5W H10W 0.8493 . ? O6W H11W 0.8499 . ? O6W H12W 0.8497 . ? O7W H13W 0.8484 . ? O7W H14W 0.8514 . ? O8W H15W 0.8508 . ? O8W H16W 0.8496 . ? O9W H17W 0.8482 . ? O9W H18W 0.8486 . ? O10W H19W 0.8707 . ? O10W H20W 0.8526 . ? O11W H21W 0.8787 . ? O11W H22W 0.7326 . ? 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 N11 Pt1 N14 83.6(4) . . ? N11 Pt1 N4A 92.9(4) . . ? N14 Pt1 N4A 176.5(4) . . ? N11 Pt1 N4F 175.4(4) . . ? N14 Pt1 N4F 92.4(4) . . ? N4A Pt1 N4F 91.1(4) . . ? N21 Pt2 N4C 92.5(4) . . ? N21 Pt2 N4B 176.0(4) . . ? N4C Pt2 N4B 91.4(3) . . ? N21 Pt2 N24 83.1(4) . . ? N4C Pt2 N24 174.0(4) . . ? N4B Pt2 N24 93.1(4) . . ? N34 Pt3 N4E 93.2(4) . . ? N34 Pt3 N31 82.8(4) . . ? N4E Pt3 N31 175.7(4) . . ? N34 Pt3 N4D 176.6(3) . . ? N4E Pt3 N4D 89.8(3) . . ? N31 Pt3 N4D 94.3(4) . . ? O31 Cu1 O51 103.7(6) . . ? O31 Cu1 N1A 88.0(4) . . ? O51 Cu1 N1A 167.5(6) . . ? O31 Cu1 N1B 168.2(4) . . ? O51 Cu1 N1B 88.0(6) . . ? N1A Cu1 N1B 80.2(4) . . ? O31 Cu1 O71 86.5(4) . . ? O51 Cu1 O71 99.0(4) . . ? N1A Cu1 O71 85.9(3) . . ? N1B Cu1 O71 93.4(3) . . ? O3 Cu2 N1C 93.7(3) . 2_755 ? O3 Cu2 N1D 172.3(3) . 2_755 ? N1C Cu2 N1D 79.8(3) 2_755 2_755 ? O3 Cu2 N1F 92.2(3) . . ? N1C Cu2 N1F 168.0(4) 2_755 . ? N1D Cu2 N1F 94.9(3) 2_755 . ? O3 Cu2 O2 87.0(3) . . ? N1C Cu2 O2 97.8(3) 2_755 . ? N1D Cu2 O2 89.8(3) 2_755 . ? N1F Cu2 O2 93.0(3) . . ? O3 Cu2 N1E 92.9(3) . . ? N1C Cu2 N1E 94.0(3) 2_755 . ? N1D Cu2 N1E 91.7(3) 2_755 . ? N1F Cu2 N1E 75.2(3) . . ? O2 Cu2 N1E 168.2(3) . . ? C12 N11 Pt1 109.6(7) . . ? C12 N11 H11A 109.8 . . ? Pt1 N11 H11A 109.8 . . ? C12 N11 H11B 109.8 . . ? Pt1 N11 H11B 109.8 . . ? H11A N11 H11B 108.2 . . ? N11 C12 C13 107.1(10) . . ? N11 C12 H12A 110.3 . . ? C13 C12 H12A 110.3 . . ? N11 C12 H12B 110.3 . . ? C13 C12 H12B 110.3 . . ? H12A C12 H12B 108.5 . . ? N14 C13 C12 107.2(10) . . ? N14 C13 H13A 110.3 . . ? C12 C13 H13A 110.3 . . ? N14 C13 H13B 110.3 . . ? C12 C13 H13B 110.3 . . ? H13A C13 H13B 108.5 . . ? C13 N14 Pt1 110.1(7) . . ? C13 N14 H14A 109.6 . . ? Pt1 N14 H14A 109.6 . . ? C13 N14 H14B 109.6 . . ? Pt1 N14 H14B 109.6 . . ? H14A N14 H14B 108.2 . . ? C22 N21 Pt2 108.4(7) . . ? C22 N21 H21A 110 . . ? Pt2 N21 H21A 110 . . ? C22 N21 H21B 110 . . ? Pt2 N21 H21B 110 . . ? H21A N21 H21B 108.4 . . ? N21 C22 C23 107.9(10) . . ? N21 C22 H22A 110.1 . . ? C23 C22 H22A 110.1 . . ? N21 C22 H22B 110.1 . . ? C23 C22 H22B 110.1 . . ? H22A C22 H22B 108.4 . . ? C22 C23 N24 109.1(10) . . ? C22 C23 H23A 109.9 . . ? N24 C23 H23A 109.9 . . ? C22 C23 H23B 109.9 . . ? N24 C23 H23B 109.9 . . ? H23A C23 H23B 108.3 . . ? C23 N24 Pt2 109.0(7) . . ? C23 N24 H24A 109.9 . . ? Pt2 N24 H24A 109.9 . . ? C23 N24 H24B 109.9 . . ? Pt2 N24 H24B 109.9 . . ? H24A N24 H24B 108.3 . . ? C32 N31 Pt3 110.2(8) . . ? C32 N31 H31A 109.6 . . ? Pt3 N31 H31A 109.6 . . ? C32 N31 H31B 109.6 . . ? Pt3 N31 H31B 109.6 . . ? H31A N31 H31B 108.1 . . ? N31 C32 C33 107.9(10) . . ? N31 C32 H32A 110.1 . . ? C33 C32 H32A 110.1 . . ? N31 C32 H32B 110.1 . . ? C33 C32 H32B 110.1 . . ? H32A C32 H32B 108.4 . . ? N34 C33 C32 105.2(9) . . ? N34 C33 H33A 110.7 . . ? C32 C33 H33A 110.7 . . ? N34 C33 H33B 110.7 . . ? C32 C33 H33B 110.7 . . ? H33A C33 H33B 108.8 . . ? C33 N34 Pt3 111.1(8) . . ? C33 N34 H34A 109.4 . . ? Pt3 N34 H34A 109.4 . . ? C33 N34 H34B 109.4 . . ? Pt3 N34 H34B 109.4 . . ? H34A N34 H34B 108 . . ? C2A N1A C6A 117.3(10) . . ? C2A N1A Cu1 115.6(8) . . ? C6A N1A Cu1 127.0(7) . . ? N1A C2A C3A 122.3(11) . . ? N1A C2A C2B 114.0(10) . . ? C3A C2A C2B 123.6(10) . . ? N4A C3A C2A 120.1(10) . . ? N4A C3A H3AA 120 . . ? C2A C3A H3AA 120 . . ? C5A N4A C3A 117.7(9) . . ? C5A N4A Pt1 120.8(8) . . ? C3A N4A Pt1 121.5(7) . . ? N4A C5A C6A 122.2(11) . . ? N4A C5A H5AA 118.9 . . ? C6A C5A H5AA 118.9 . . ? N1A C6A C5A 120.3(10) . . ? N1A C6A H6AA 119.9 . . ? C5A C6A H6AA 119.9 . . ? C6B N1B C2B 118.8(9) . . ? C6B N1B Cu1 127.3(8) . . ? C2B N1B Cu1 113.9(8) . . ? N1B C2B C3B 120.7(10) . . ? N1B C2B C2A 115.1(9) . . ? C3B C2B C2A 124.1(9) . . ? N4B C3B C2B 120.4(9) . . ? N4B C3B H3BA 119.8 . . ? C2B C3B H3BA 119.8 . . ? C5B N4B C3B 117.7(9) . . ? C5B N4B Pt2 123.7(8) . . ? C3B N4B Pt2 118.5(7) . . ? N4B C5B C6B 123.2(11) . . ? N4B C5B H5BA 118.4 . . ? C6B C5B H5BA 118.4 . . ? N1B C6B C5B 119.1(10) . . ? N1B C6B H6BA 120.5 . . ? C5B C6B H6BA 120.5 . . ? C6C N1C C2C 118.9(10) . . ? C6C N1C Cu2 126.1(8) . 2_755 ? C2C N1C Cu2 114.7(7) . 2_755 ? N1C C2C C3C 120.9(9) . . ? N1C C2C C2D 114.1(9) . . ? C3C C2C C2D 125.0(11) . . ? N4C C3C C2C 120.3(11) . . ? N4C C3C H3CA 119.8 . . ? C2C C3C H3CA 119.8 . . ? C5C N4C C3C 117.6(9) . . ? C5C N4C Pt2 120.2(7) . . ? C3C N4C Pt2 121.9(8) . . ? N4C C5C C6C 122.2(9) . . ? N4C C5C H5CA 118.9 . . ? C6C C5C H5CA 118.9 . . ? N1C C6C C5C 120.0(11) . . ? N1C C6C H6CA 120 . . ? C5C C6C H6CA 120 . . ? C2D N1D C6D 119.0(10) . . ? C2D N1D Cu2 114.3(7) . 2_755 ? C6D N1D Cu2 126.6(8) . 2_755 ? N1D C2D C3D 121.7(10) . . ? N1D C2D C2C 116.7(10) . . ? C3D C2D C2C 121.6(10) . . ? N4D C3D C2D 119.0(10) . . ? N4D C3D H3DA 120.5 . . ? C2D C3D H3DA 120.5 . . ? C5D N4D C3D 119.2(10) . . ? C5D N4D Pt3 122.8(7) . . ? C3D N4D Pt3 118.0(7) . . ? N4D C5D C6D 120.2(10) . . ? N4D C5D H5DA 119.9 . . ? C6D C5D H5DA 119.9 . . ? N1D C6D C5D 120.9(10) . . ? N1D C6D H6DA 119.6 . . ? C5D C6D H6DA 119.6 . . ? C6E N1E C2E 117.3(9) . . ? C6E N1E Cu2 131.0(7) . . ? C2E N1E Cu2 111.6(7) . . ? N1E C2E C3E 121.4(10) . . ? N1E C2E C2F 115.3(10) . . ? C3E C2E C2F 123.3(9) . . ? N4E C3E C2E 121.9(10) . . ? N4E C3E H3EA 119 . . ? C2E C3E H3EA 119 . . ? C3E N4E C5E 118.2(9) . . ? C3E N4E Pt3 122.1(7) . . ? C5E N4E Pt3 119.7(7) . . ? N4E C5E C6E 118.7(10) . . ? N4E C5E H5EA 120.7 . . ? C6E C5E H5EA 120.7 . . ? N1E C6E C5E 122.2(10) . . ? N1E C6E H6EA 118.9 . . ? C5E C6E H6EA 118.9 . . ? C2F N1F C6F 118.9(9) . . ? C2F N1F Cu2 119.2(7) . . ? C6F N1F Cu2 121.9(7) . . ? N1F C2F C3F 120.8(10) . . ? N1F C2F C2E 118.4(9) . . ? C3F C2F C2E 120.7(9) . . ? N4F C3F C2F 120.9(10) . . ? N4F C3F H3FA 119.6 . . ? C2F C3F H3FA 119.6 . . ? C3F N4F C5F 118.0(9) . . ? C3F N4F Pt1 118.9(7) . . ? C5F N4F Pt1 122.9(8) . . ? N4F C5F C6F 120.7(11) . . ? N4F C5F H5FA 119.7 . . ? C6F C5F H5FA 119.7 . . ? N1F C6F C5F 120.6(10) . . ? N1F C6F H6FA 119.7 . . ? C5F C6F H6FA 119.7 . . ? O13 N1N O12 122.1(13) . . ? O13 N1N O11 119.3(13) . . ? O12 N1N O11 118.5(13) . . ? O22 N2N O23 123(2) . . ? O22 N2N O21 120.6(16) . . ? O23 N2N O21 116.0(18) . . ? O33 N3N O32 124.4(15) . . ? O33 N3N O31 120.1(15) . . ? O32 N3N O31 115.4(15) . . ? N3N O31 Cu1 121.9(10) . . ? O42 N4N O43 121.0(17) . . ? O42 N4N O41 116.3(17) . . ? O43 N4N O41 122.6(16) . . ? O53 N5N O52 121.2(12) . . ? O53 N5N O51 120.0(14) . . ? O52 N5N O51 118.8(15) . . ? N5N O51 Cu1 125.2(14) . . ? O62 N6N O63 118.7(10) . . ? O62 N6N O61 120.4(10) . . ? O63 N6N O61 121.0(10) . . ? O73 N7N O72 119.7(11) . . ? O73 N7N O71 122.4(10) . . ? O72 N7N O71 117.9(11) . . ? N7N O71 Cu1 114.2(8) . . ? O83 N8N O82 118.5(8) . . ? O83 N8N O81 121.5(8) . . ? O82 N8N O81 119.8(8) . . ? O91 N9N O92 121.4(9) . . ? O91 N9N O93 119.8(9) . . ? O92 N9N O93 118.7(8) . . ? O101 N10N O102 120.6(9) . . ? O101 N10N O103 116.9(8) . . ? O102 N10N O103 118.8(8) . . ? H11 O1 H12 107.7 . . ? Cu2 O2 H21 123 . . ? Cu2 O2 H22 115.8 . . ? H21 O2 H22 107.7 . . ? Cu2 O3 H31 110.8 . . ? Cu2 O3 H32 120.8 . . ? H31 O3 H32 107.8 . . ? H1W O1W H2W 107.8 . . ? H3W O2W H4W 107.8 . . ? H5W O3W H6W 107.7 . . ? H7W O4W H8W 107.8 . . ? H9W O5W H10W 107.8 . . ? H11W O6W H12W 107.7 . . ? H13W O7W H14W 107.7 . . ? H15W O8W H16W 107.7 . . ? H17W O9W H18W 108 . . ? H19W O10W H20W 105.6 . . ? H21W O11W H22W 116.6 . . ? 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 N14 Pt1 N11 C12 16.1(8) . . . . ? N4A Pt1 N11 C12 -164.4(8) . . . . ? Pt1 N11 C12 C13 -41.1(11) . . . . ? N11 C12 C13 N14 51.4(12) . . . . ? C12 C13 N14 Pt1 -38.1(11) . . . . ? N11 Pt1 N14 C13 12.5(8) . . . . ? N4F Pt1 N14 C13 -169.8(8) . . . . ? N4C Pt2 N21 C22 153.4(8) . . . . ? N24 Pt2 N21 C22 -22.6(8) . . . . ? Pt2 N21 C22 C23 46.2(11) . . . . ? N21 C22 C23 N24 -51.3(13) . . . . ? C22 C23 N24 Pt2 31.4(12) . . . . ? N21 Pt2 N24 C23 -4.8(9) . . . . ? N4B Pt2 N24 C23 174.2(9) . . . . ? N34 Pt3 N31 C32 -13.9(8) . . . . ? N4D Pt3 N31 C32 164.2(8) . . . . ? Pt3 N31 C32 C33 39.8(12) . . . . ? N31 C32 C33 N34 -51.7(13) . . . . ? C32 C33 N34 Pt3 40.1(12) . . . . ? N4E Pt3 N34 C33 162.8(7) . . . . ? N31 Pt3 N34 C33 -15.8(7) . . . . ? O31 Cu1 N1A C2A 170.2(8) . . . . ? O51 Cu1 N1A C2A 11(2) . . . . ? N1B Cu1 N1A C2A -9.0(7) . . . . ? O71 Cu1 N1A C2A -103.1(8) . . . . ? O31 Cu1 N1A C6A -7.6(10) . . . . ? O51 Cu1 N1A C6A -167.0(19) . . . . ? N1B Cu1 N1A C6A 173.2(10) . . . . ? O71 Cu1 N1A C6A 79.1(9) . . . . ? C6A N1A C2A C3A 3.7(15) . . . . ? Cu1 N1A C2A C3A -174.3(8) . . . . ? C6A N1A C2A C2B -174.9(9) . . . . ? Cu1 N1A C2A C2B 7.1(11) . . . . ? N1A C2A C3A N4A -2.6(16) . . . . ? C2B C2A C3A N4A 175.8(9) . . . . ? C2A C3A N4A C5A -0.2(15) . . . . ? C2A C3A N4A Pt1 -178.3(8) . . . . ? N11 Pt1 N4A C5A -96.1(9) . . . . ? N4F Pt1 N4A C5A 86.1(9) . . . . ? N11 Pt1 N4A C3A 81.9(8) . . . . ? N4F Pt1 N4A C3A -95.9(8) . . . . ? C3A N4A C5A C6A 1.8(17) . . . . ? Pt1 N4A C5A C6A 180.0(9) . . . . ? C2A N1A C6A C5A -2.0(16) . . . . ? Cu1 N1A C6A C5A 175.8(8) . . . . ? N4A C5A C6A N1A -0.7(18) . . . . ? O31 Cu1 N1B C6B -175(2) . . . . ? O51 Cu1 N1B C6B 12.7(10) . . . . ? N1A Cu1 N1B C6B -171.6(11) . . . . ? O71 Cu1 N1B C6B -86.3(10) . . . . ? O31 Cu1 N1B C2B 5(3) . . . . ? O51 Cu1 N1B C2B -166.5(8) . . . . ? N1A Cu1 N1B C2B 9.3(7) . . . . ? O71 Cu1 N1B C2B 94.5(8) . . . . ? C6B N1B C2B C3B -4.3(15) . . . . ? Cu1 N1B C2B C3B 175.0(8) . . . . ? C6B N1B C2B C2A 172.5(10) . . . . ? Cu1 N1B C2B C2A -8.3(11) . . . . ? N1A C2A C2B N1B 0.9(13) . . . . ? C3A C2A C2B N1B -177.7(10) . . . . ? N1A C2A C2B C3B 177.5(9) . . . . ? C3A C2A C2B C3B -1.0(16) . . . . ? N1B C2B C3B N4B 3.3(15) . . . . ? C2A C2B C3B N4B -173.2(9) . . . . ? C2B C3B N4B C5B 0.3(15) . . . . ? C2B C3B N4B Pt2 178.9(7) . . . . ? N4C Pt2 N4B C5B -93.5(9) . . . . ? N24 Pt2 N4B C5B 82.6(9) . . . . ? N4C Pt2 N4B C3B 88.0(8) . . . . ? N24 Pt2 N4B C3B -95.9(8) . . . . ? C3B N4B C5B C6B -2.8(16) . . . . ? Pt2 N4B C5B C6B 178.7(9) . . . . ? C2B N1B C6B C5B 1.8(16) . . . . ? Cu1 N1B C6B C5B -177.3(8) . . . . ? N4B C5B C6B N1B 1.8(18) . . . . ? C6C N1C C2C C3C -1.2(15) . . . . ? Cu2 N1C C2C C3C -176.0(8) 2_755 . . . ? C6C N1C C2C C2D -178.9(9) . . . . ? Cu2 N1C C2C C2D 6.3(11) 2_755 . . . ? N1C C2C C3C N4C -0.3(16) . . . . ? C2D C2C C3C N4C 177.2(10) . . . . ? C2C C3C N4C C5C 0.9(15) . . . . ? C2C C3C N4C Pt2 -172.5(8) . . . . ? N21 Pt2 N4C C5C -95.0(8) . . . . ? N4B Pt2 N4C C5C 85.7(8) . . . . ? N21 Pt2 N4C C3C 78.3(9) . . . . ? N4B Pt2 N4C C3C -101.0(9) . . . . ? C3C N4C C5C C6C -0.2(15) . . . . ? Pt2 N4C C5C C6C 173.3(8) . . . . ? C2C N1C C6C C5C 1.9(15) . . . . ? Cu2 N1C C6C C5C 176.0(7) 2_755 . . . ? N4C C5C C6C N1C -1.2(16) . . . . ? C6D N1D C2D C3D -0.6(15) . . . . ? Cu2 N1D C2D C3D 179.6(8) 2_755 . . . ? C6D N1D C2D C2C 177.5(9) . . . . ? Cu2 N1D C2D C2C -2.3(12) 2_755 . . . ? N1C C2C C2D N1D -2.7(14) . . . . ? C3C C2C C2D N1D 179.7(10) . . . . ? N1C C2C C2D C3D 175.4(9) . . . . ? C3C C2C C2D C3D -2.2(17) . . . . ? N1D C2D C3D N4D 0.9(16) . . . . ? C2C C2D C3D N4D -177.1(9) . . . . ? C2D C3D N4D C5D -0.2(15) . . . . ? C2D C3D N4D Pt3 -179.0(7) . . . . ? N4E Pt3 N4D C5D -80.8(8) . . . . ? N31 Pt3 N4D C5D 97.9(9) . . . . ? N4E Pt3 N4D C3D 98.0(8) . . . . ? N31 Pt3 N4D C3D -83.4(8) . . . . ? C3D N4D C5D C6D -0.8(15) . . . . ? Pt3 N4D C5D C6D 178.0(8) . . . . ? C2D N1D C6D C5D -0.4(16) . . . . ? Cu2 N1D C6D C5D 179.4(8) 2_755 . . . ? N4D C5D C6D N1D 1.1(16) . . . . ? O3 Cu2 N1E C6E 87.9(11) . . . . ? N1C Cu2 N1E C6E -6.1(11) 2_755 . . . ? N1D Cu2 N1E C6E -86.0(11) 2_755 . . . ? N1F Cu2 N1E C6E 179.4(11) . . . . ? O2 Cu2 N1E C6E 176.9(14) . . . . ? O3 Cu2 N1E C2E -95.8(8) . . . . ? N1C Cu2 N1E C2E 170.3(8) 2_755 . . . ? N1D Cu2 N1E C2E 90.4(8) 2_755 . . . ? N1F Cu2 N1E C2E -4.3(8) . . . . ? O2 Cu2 N1E C2E -7(2) . . . . ? C6E N1E C2E C3E 1.7(16) . . . . ? Cu2 N1E C2E C3E -175.2(8) . . . . ? C6E N1E C2E C2F -179.0(10) . . . . ? Cu2 N1E C2E C2F 4.1(12) . . . . ? N1E C2E C3E N4E -5.4(17) . . . . ? C2F C2E C3E N4E 175.3(10) . . . . ? C2E C3E N4E C5E 4.5(16) . . . . ? C2E C3E N4E Pt3 -177.1(8) . . . . ? N34 Pt3 N4E C3E 81.0(9) . . . . ? N4D Pt3 N4E C3E -97.2(9) . . . . ? N34 Pt3 N4E C5E -100.5(9) . . . . ? N4D Pt3 N4E C5E 81.3(8) . . . . ? C3E N4E C5E C6E -0.2(16) . . . . ? Pt3 N4E C5E C6E -178.7(8) . . . . ? C2E N1E C6E C5E 2.6(17) . . . . ? Cu2 N1E C6E C5E 178.8(8) . . . . ? N4E C5E C6E N1E -3.4(18) . . . . ? O3 Cu2 N1F C2F 96.3(8) . . . . ? N1C Cu2 N1F C2F -23(2) 2_755 . . . ? N1D Cu2 N1F C2F -86.6(8) 2_755 . . . ? O2 Cu2 N1F C2F -176.6(8) . . . . ? N1E Cu2 N1F C2F 3.9(8) . . . . ? O3 Cu2 N1F C6F -84.1(9) . . . . ? N1C Cu2 N1F C6F 156.5(14) 2_755 . . . ? N1D Cu2 N1F C6F 93.0(9) 2_755 . . . ? O2 Cu2 N1F C6F 3.0(9) . . . . ? N1E Cu2 N1F C6F -176.5(9) . . . . ? C6F N1F C2F C3F 0.7(16) . . . . ? Cu2 N1F C2F C3F -179.7(8) . . . . ? C6F N1F C2F C2E 177.3(10) . . . . ? Cu2 N1F C2F C2E -3.1(13) . . . . ? N1E C2E C2F N1F -1.2(15) . . . . ? C3E C2E C2F N1F 178.2(10) . . . . ? N1E C2E C2F C3F 175.5(10) . . . . ? C3E C2E C2F C3F -5.2(17) . . . . ? N1F C2F C3F N4F -0.3(17) . . . . ? C2E C2F C3F N4F -176.9(10) . . . . ? C2F C3F N4F C5F 2.2(16) . . . . ? C2F C3F N4F Pt1 177.8(8) . . . . ? N14 Pt1 N4F C3F -78.4(9) . . . . ? N4A Pt1 N4F C3F 102.0(9) . . . . ? N14 Pt1 N4F C5F 97.0(9) . . . . ? N4A Pt1 N4F C5F -82.7(9) . . . . ? C3F N4F C5F C6F -4.5(17) . . . . ? Pt1 N4F C5F C6F -179.9(9) . . . . ? C2F N1F C6F C5F -2.9(16) . . . . ? Cu2 N1F C6F C5F 177.5(9) . . . . ? N4F C5F C6F N1F 4.9(18) . . . . ? O33 N3N O31 Cu1 -9(2) . . . . ? O32 N3N O31 Cu1 169.8(12) . . . . ? O51 Cu1 O31 N3N -35.6(14) . . . . ? N1A Cu1 O31 N3N 148.9(13) . . . . ? N1B Cu1 O31 N3N 152.6(19) . . . . ? O71 Cu1 O31 N3N 62.8(12) . . . . ? O53 N5N O51 Cu1 176.9(10) . . . . ? O52 N5N O51 Cu1 -1(2) . . . . ? O31 Cu1 O51 N5N -33.8(15) . . . . ? N1A Cu1 O51 N5N 125(2) . . . . ? N1B Cu1 O51 N5N 144.6(14) . . . . ? O71 Cu1 O51 N5N -122.3(13) . . . . ? O73 N7N O71 Cu1 -48.2(16) . . . . ? O72 N7N O71 Cu1 133.8(9) . . . . ? O31 Cu1 O71 N7N -131.6(8) . . . . ? O51 Cu1 O71 N7N -28.4(9) . . . . ? N1A Cu1 O71 N7N 140.1(8) . . . . ? N1B Cu1 O71 N7N 60.2(8) . . . . ? # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ # END of CIF _database_code_depnum_ccdc_archive 'CCDC 944033' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _audit_creation_date 2010-09-09T14:55:38-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C60 H126 Cu11 N70 O123 Pt6' _chemical_formula_sum 'C60 H126 Cu11 N70 O123 Pt6' _chemical_formula_weight 5665.79 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 17.4319(6) _cell_length_b 26.9557(9) _cell_length_c 35.3346(15) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 16603.4(10) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 13045 _cell_measurement_theta_min 2.2157 _cell_measurement_theta_max 29.1603 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prisms _exptl_crystal_colour green _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.4 _exptl_crystal_density_diffrn 2.267 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10988 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 6.551 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.053 _exptl_absorpt_correction_T_max 0.091 _exptl_absorpt_process_details sadabs #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0767 _diffrn_reflns_av_unetI/netI 0.229 _diffrn_reflns_number 65433 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 48 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 29.18 _diffrn_reflns_theta_full 25 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.862 _reflns_number_total 19334 _reflns_number_gt 8613 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'POV-Ray for Windows (version 3.6)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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. High intense residual peaks are near the Pt atoms. Several nitrate anions and water molecules were refined under thermally and positionally restrained conditions (DFIX, SIMU, ISOR, and/or DELU commands). ; _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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 19334 _refine_ls_number_parameters 987 _refine_ls_number_restraints 55 _refine_ls_R_factor_all 0.1716 _refine_ls_R_factor_gt 0.0886 _refine_ls_wR_factor_ref 0.2399 _refine_ls_wR_factor_gt 0.2254 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 3.514 _refine_diff_density_min -1.862 _refine_diff_density_rms 0.303 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 -0.53080(4) 0.06996(2) 0.192381(19) 0.02378(18) Uani 1 1 d . . . Pt2 Pt -0.17759(4) -0.06483(3) 0.10812(2) 0.0306(2) Uani 1 1 d . . . Pt3 Pt -0.56566(5) -0.20750(2) 0.11783(2) 0.02797(19) Uani 1 1 d . . . Cu1 Cu -0.30419(15) 0.16373(8) 0.05539(7) 0.0346(6) Uani 1 1 d . . . Cu2 Cu -0.34617(15) -0.18093(8) -0.03956(6) 0.0329(6) Uani 1 1 d . . . Cu3 Cu -0.81655(16) -0.02146(8) 0.08445(8) 0.0480(8) Uani 1 1 d . . . Cu4 Cu -0.4086(4) -0.00849(16) 0.00045(15) 0.0547(17) Uani 0.5 1 d P . . Cu5 Cu -0.23014(19) 0.15785(10) 0.22100(9) 0.0627(9) Uani 1 1 d . . . N11 N -0.4549(8) 0.0915(6) 0.2310(4) 0.033(4) Uani 1 1 d . . . H11A H -0.4107 0.0731 0.2288 0.039 Uiso 1 1 calc R . . H11B H -0.4427 0.1244 0.2275 0.039 Uiso 1 1 calc R . . C12 C -0.4894(14) 0.0842(8) 0.2689(5) 0.047(6) Uani 1 1 d . . . H12A H -0.526 0.1112 0.2746 0.056 Uiso 1 1 calc R . . H12B H -0.4491 0.084 0.2886 0.056 Uiso 1 1 calc R . . C13 C -0.5300(13) 0.0356(8) 0.2681(6) 0.056(7) Uani 1 1 d . . . H13A H -0.4923 0.0084 0.265 0.067 Uiso 1 1 calc R . . H13B H -0.5575 0.0304 0.2923 0.067 Uiso 1 1 calc R . . N14 N -0.5843(9) 0.0350(5) 0.2368(4) 0.028(4) Uani 1 1 d . . . H14A H -0.6286 0.0515 0.2433 0.034 Uiso 1 1 calc R . . H14B H -0.5967 0.0029 0.2304 0.034 Uiso 1 1 calc R . . N21 N -0.1254(11) -0.0381(6) 0.1544(5) 0.048(5) Uani 1 1 d . . . H21A H -0.0778 -0.0263 0.1477 0.057 Uiso 1 1 calc R . . H21B H -0.1535 -0.0118 0.1636 0.057 Uiso 1 1 calc R . . C22 C -0.1167(19) -0.0735(9) 0.1834(9) 0.101(12) Uani 1 1 d . . . H22A H -0.1659 -0.0788 0.1968 0.121 Uiso 1 1 calc R . . H22B H -0.0775 -0.0627 0.2019 0.121 Uiso 1 1 calc R . . C23 C -0.092(2) -0.1204(10) 0.1635(8) 0.101(12) Uani 1 1 d . . . H23A H -0.0928 -0.1486 0.1815 0.121 Uiso 1 1 calc R . . H23B H -0.0383 -0.1166 0.1543 0.121 Uiso 1 1 calc R . . N24 N -0.1471(10) -0.1315(4) 0.1290(5) 0.039(5) Uani 1 1 d . . . H24A H -0.1897 -0.1488 0.1369 0.047 Uiso 1 1 calc R . . H24B H -0.1223 -0.1499 0.1108 0.047 Uiso 1 1 calc R . . N31 N -0.4955(10) -0.2627(5) 0.1360(4) 0.036(4) Uani 1 1 d . . . H31A H -0.49 -0.2857 0.117 0.043 Uiso 1 1 calc R . . H31B H -0.4478 -0.2496 0.1411 0.043 Uiso 1 1 calc R . . C32 C -0.5218(16) -0.2859(8) 0.1675(7) 0.066(8) Uani 1 1 d . . . H32A H -0.478 -0.301 0.1812 0.08 Uiso 1 1 calc R . . H32B H -0.5571 -0.3129 0.16 0.08 Uiso 1 1 calc R . . C33 C -0.5617(14) -0.2521(8) 0.1927(6) 0.052(6) Uani 1 1 d . . . H33A H -0.5243 -0.2305 0.2058 0.063 Uiso 1 1 calc R . . H33B H -0.5906 -0.271 0.212 0.063 Uiso 1 1 calc R . . N34 N -0.6173(10) -0.2202(5) 0.1689(5) 0.052(5) Uani 1 1 d . . . H34A H -0.6272 -0.1907 0.181 0.062 Uiso 1 1 calc R . . H34B H -0.663 -0.2367 0.1655 0.062 Uiso 1 1 calc R . . N1A N -0.3788(10) 0.1427(5) 0.0957(4) 0.030(4) Uani 1 1 d . . . C2A C -0.3664(11) 0.0935(5) 0.1098(5) 0.023(3) Uani 1 1 d . . . C3A C -0.4125(9) 0.0736(6) 0.1353(5) 0.023(3) Uani 1 1 d . . . H3A H -0.4048 0.0402 0.1431 0.027 Uiso 1 1 calc R . . N4A N -0.4718(8) 0.1009(5) 0.1507(4) 0.026(3) Uani 1 1 d . . . C5A C -0.4825(12) 0.1453(7) 0.1380(6) 0.041(6) Uani 1 1 d . . . H5A H -0.5234 0.1645 0.148 0.049 Uiso 1 1 calc R . . C6A C -0.4356(13) 0.1660(7) 0.1099(5) 0.038(5) Uani 1 1 d . . . H6A H -0.4465 0.1985 0.1011 0.046 Uiso 1 1 calc R . . N1B N -0.2593(9) 0.0951(5) 0.0673(4) 0.025(3) Uani 1 1 d . . . C2B C -0.2997(10) 0.0686(6) 0.0938(5) 0.025(3) Uani 1 1 d . . . C3B C -0.2751(10) 0.0240(6) 0.1039(5) 0.025(3) Uani 1 1 d . . . H3B H -0.3059 0.0055 0.1209 0.029 Uiso 1 1 calc R . . N4B N -0.2106(9) 0.0034(5) 0.0918(4) 0.028(4) Uani 1 1 d . . . C5B C -0.1721(12) 0.0278(7) 0.0648(6) 0.039(5) Uani 1 1 d . . . H5B H -0.1271 0.0135 0.0542 0.047 Uiso 1 1 calc R . . C6B C -0.1995(14) 0.0782(7) 0.0508(6) 0.046(6) Uani 1 1 d . . . H6B H -0.174 0.0958 0.0313 0.056 Uiso 1 1 calc R . . N1C N -0.2906(10) -0.1433(5) 0.0016(4) 0.027(4) Uani 1 1 d . . . C2C C -0.3259(11) -0.1426(6) 0.0345(5) 0.025(4) Uani 1 1 d . . . C3C C -0.2948(11) -0.1186(6) 0.0646(5) 0.030(5) Uani 1 1 d . . . H3C H -0.3239 -0.1164 0.0873 0.036 Uiso 1 1 calc R . . N4C N -0.2279(10) -0.0987(5) 0.0639(4) 0.034(4) Uani 1 1 d . . . C5C C -0.1898(13) -0.0990(8) 0.0306(6) 0.048(6) Uani 1 1 d . . . H5C H -0.1425 -0.082 0.0274 0.058 Uiso 1 1 calc R . . C6C C -0.2240(12) -0.1255(6) 0.0012(5) 0.034(5) Uani 1 1 d . . . H6C H -0.1944 -0.1306 -0.021 0.041 Uiso 1 1 calc R . . N1D N -0.4221(9) -0.1925(5) 0.0031(4) 0.027(4) Uani 1 1 d . . . C2D C -0.3994(10) -0.1668(6) 0.0353(4) 0.020(4) Uani 1 1 d . . . C3D C -0.4453(11) -0.1718(7) 0.0677(6) 0.036(5) Uani 1 1 d . . . H3D H -0.4306 -0.155 0.0902 0.044 Uiso 1 1 calc R . . N4D N -0.5074(10) -0.1987(4) 0.0679(4) 0.032(4) Uani 1 1 d . . . C5D C -0.5326(11) -0.2216(6) 0.0353(5) 0.029(4) Uani 1 1 d . . . H5D H -0.5799 -0.239 0.0336 0.035 Uiso 1 1 calc R . . C6D C -0.4815(12) -0.2170(6) 0.0046(5) 0.030(5) Uani 1 1 d . . . H6D H -0.4946 -0.2349 -0.0176 0.036 Uiso 1 1 calc R . . N1E N -0.7465(9) -0.0800(5) 0.0902(4) 0.024(3) Uani 1 1 d . . . C2E C -0.6807(13) -0.0706(6) 0.1108(5) 0.035(3) Uani 1 1 d . . . C3E C -0.6293(13) -0.1055(6) 0.1181(5) 0.035(3) Uani 1 1 d . . . H3E H -0.5846 -0.0976 0.1322 0.042 Uiso 1 1 calc R . . N4E N -0.6404(9) -0.1525(4) 0.1053(4) 0.026(4) Uani 1 1 d . . . C5E C -0.7012(13) -0.1616(7) 0.0849(6) 0.043(5) Uani 1 1 d . . . H5E H -0.7079 -0.1938 0.0745 0.051 Uiso 1 1 calc R . . C6E C -0.7566(11) -0.1254(7) 0.0781(5) 0.031(5) Uani 1 1 d . . . H6E H -0.8018 -0.1337 0.0645 0.037 Uiso 1 1 calc R . . N1F N -0.7318(9) 0.0115(5) 0.1133(4) 0.032(4) Uani 1 1 d . . . C2F C -0.6731(11) -0.0170(6) 0.1231(4) 0.023(3) Uani 1 1 d . . . C3F C -0.6159(10) -0.0003(6) 0.1445(5) 0.023(3) Uani 1 1 d . . . H3F H -0.5763 -0.0224 0.1519 0.027 Uiso 1 1 calc R . . N4F N -0.6129(8) 0.0471(5) 0.1558(4) 0.023(3) Uani 1 1 d . . . C5F C -0.6674(11) 0.0772(6) 0.1448(5) 0.025(4) Uani 1 1 d . . . H5F H -0.6662 0.1114 0.1515 0.03 Uiso 1 1 calc R . . C6F C -0.7287(11) 0.0575(6) 0.1227(5) 0.028(4) Uani 1 1 d . . . H6F H -0.7685 0.0791 0.1146 0.034 Uiso 1 1 calc R . . N10 N -0.3514(18) 0.2678(9) 0.0528(10) 0.121(5) Uani 1 1 d . . . O11 O -0.3665(13) 0.2237(6) 0.0419(7) 0.121(5) Uani 1 1 d . . . O12 O -0.3879(13) 0.3005(6) 0.0358(8) 0.121(5) Uani 1 1 d . . . O13 O -0.2834(13) 0.2787(6) 0.0610(8) 0.121(5) Uani 1 1 d . . . N20 N -0.1691(11) 0.1988(13) 0.0628(6) 0.220(9) Uani 1 1 d D . . O21 O -0.1998(14) 0.1893(11) 0.0288(7) 0.220(9) Uani 1 1 d D . . O22 O -0.0936(11) 0.1974(12) 0.0668(9) 0.220(9) Uani 1 1 d D . . O23 O -0.2136(15) 0.1971(11) 0.0933(7) 0.220(9) Uani 1 1 d D . . N30 N -0.2102(16) -0.1942(9) -0.0753(8) 0.082(3) Uani 1 1 d . . . O31 O -0.2652(11) -0.1673(6) -0.0770(5) 0.082(3) Uani 1 1 d . . . O32 O -0.2021(11) -0.2255(6) -0.0516(6) 0.082(3) Uani 1 1 d . . . O33 O -0.1505(11) -0.1848(6) -0.0960(5) 0.082(3) Uani 1 1 d . . . N40 N -0.7259(19) 0.0040(8) 0.0137(5) 0.070(8) Uani 1 1 d . . . O41 O -0.7914(17) 0.0062(7) 0.0207(7) 0.119(11) Uani 1 1 d . . . O42 O -0.6732(15) -0.0100(7) 0.0366(6) 0.122(10) Uani 1 1 d . . . O43 O -0.7005(10) 0.0144(6) -0.0166(4) 0.058(4) Uani 1 1 d . . . N50 N -0.404(2) 0.1006(15) -0.0047(9) 0.143(6) Uani 1 1 d . . . O51 O -0.3755(17) 0.1320(12) 0.0012(6) 0.143(6) Uani 1 1 d . . . O52 O -0.4261(15) 0.0937(11) -0.0370(5) 0.143(6) Uani 1 1 d . . . O53 O -0.4091(15) 0.0756(10) 0.0221(5) 0.143(6) Uani 1 1 d . . . N60 N -0.4303(9) -0.0810(6) -0.0571(4) 0.031(4) Uani 1 1 d . . . O61 O -0.4102(9) -0.1200(5) -0.0713(4) 0.054(4) Uani 1 1 d . . . O62 O -0.4173(10) -0.0798(5) -0.0218(4) 0.054(5) Uani 1 1 d . . . O63 O -0.4542(10) -0.0475(4) -0.0750(4) 0.056(5) Uani 1 1 d . . . N70 N -0.2430(13) 0.0577(8) 0.2030(6) 0.056(5) Uani 1 1 d . . . O71 O -0.2993(12) 0.0738(10) 0.1887(6) 0.119(9) Uani 1 1 d . . . O72 O -0.1998(10) 0.0858(6) 0.2242(4) 0.069(5) Uani 1 1 d . . . O73 O -0.2221(13) 0.0152(6) 0.2009(5) 0.085(7) Uani 1 1 d . . . N80 N -0.0895(10) 0.1960(5) 0.2630(9) 0.113(4) Uani 1 1 d D . . O81 O -0.1259(10) 0.1538(5) 0.2585(7) 0.113(4) Uani 1 1 d D . . O82 O -0.1260(10) 0.2378(5) 0.2574(7) 0.113(4) Uani 1 1 d D . . O83 O -0.0167(9) 0.1962(6) 0.2736(7) 0.113(4) Uani 1 1 d D . . N90 N -0.3299(11) 0.2243(6) 0.1984(9) 0.125(13) Uani 1 1 d D . . O91 O -0.2616(10) 0.2259(7) 0.2142(8) 0.135(10) Uani 1 1 d D . . O92 O -0.3720(15) 0.2646(7) 0.1967(13) 0.27(2) Uani 1 1 d D . . O93 O -0.3577(10) 0.1809(6) 0.1871(5) 0.113(8) Uani 1 1 d D . . N100 N -0.3229(13) -0.1929(11) 0.1623(5) 0.139(5) Uani 1 1 d D . . O101 O -0.3221(14) -0.2021(9) 0.1258(5) 0.139(5) Uani 1 1 d D . . O102 O -0.2691(12) -0.1645(8) 0.1771(6) 0.139(5) Uani 1 1 d D . . O103 O -0.3796(12) -0.2089(9) 0.1837(6) 0.139(5) Uani 1 1 d D . . N110 N -0.4065(12) -0.0476(10) 0.3352(7) 0.158(6) Uani 1 1 d D A . O111 O -0.4163(13) -0.0758(9) 0.3049(6) 0.158(6) Uani 1 1 d D . . O112 O -0.3433(11) -0.0502(9) 0.3553(7) 0.158(6) Uani 1 1 d D . . O113 O -0.4639(11) -0.0201(8) 0.3476(7) 0.158(6) Uani 1 1 d D . . N120 N -0.4195(11) -0.0707(8) 0.1488(6) 0.060(5) Uani 1 1 d . . . O121 O -0.4490(15) -0.0315(8) 0.1462(15) 0.28(3) Uani 1 1 d . . . O122 O -0.4478(14) -0.1092(6) 0.1475(6) 0.115(9) Uani 1 1 d . . . O123 O -0.3474(13) -0.0667(11) 0.1595(7) 0.163(13) Uani 1 1 d . . . N130 N -0.5239(15) 0.3354(7) 0.0895(9) 0.190(8) Uani 1 1 d D . . O131 O -0.5764(13) 0.3162(8) 0.0662(9) 0.190(8) Uani 1 1 d D . . O132 O -0.4761(14) 0.3047(7) 0.1072(8) 0.190(8) Uani 1 1 d D . . O133 O -0.5056(14) 0.3827(6) 0.0864(9) 0.190(8) Uani 1 1 d D . . N140 N -0.5763(13) -0.0973(6) 0.2213(7) 0.135(15) Uani 1 1 d D . . O141 O -0.6314(12) -0.0651(6) 0.2147(6) 0.126(11) Uani 1 1 d D . . O142 O -0.5945(15) -0.1448(5) 0.2252(6) 0.168(14) Uani 1 1 d D . . O143 O -0.5077(11) -0.0816(7) 0.2321(7) 0.171(15) Uani 1 1 d D . . N150 N -1.0584(13) 0.0805(6) 0.1308(8) 0.144(5) Uani 1 1 d D . . O151 O -1.1266(12) 0.0779(7) 0.1474(7) 0.144(5) Uani 1 1 d D . . O152 O -1.0392(12) 0.0446(6) 0.1073(6) 0.144(5) Uani 1 1 d D . . O153 O -1.0258(13) 0.1243(6) 0.1268(7) 0.144(5) Uani 1 1 d D . . N160 N -0.3054(18) 0.0310(11) 0.2852(8) 0.108(4) Uani 1 1 d . . . O161 O -0.3031(14) 0.0704(7) 0.3015(6) 0.108(4) Uani 1 1 d . . . O162 O -0.3441(14) 0.0155(7) 0.2591(6) 0.108(4) Uani 1 1 d . . . O163 O -0.2512(14) -0.0011(7) 0.2966(6) 0.108(4) Uani 1 1 d . . . N170 N -0.2075(9) 0.2220(5) 0.3463(4) 0.052(5) Uani 1 1 d D . . O171 O -0.2640(9) 0.2081(8) 0.3239(5) 0.116(8) Uani 1 1 d D . . O172 O -0.2158(11) 0.2619(5) 0.3672(5) 0.097(7) Uani 1 1 d D . . O173 O -0.1455(8) 0.1952(6) 0.3495(5) 0.092(7) Uani 1 1 d D . . O1 O -0.8954(11) -0.0625(6) 0.0612(5) 0.085(2) Uani 1 1 d . . . O2 O -0.8848(11) 0.0384(7) 0.0897(5) 0.085(2) Uani 1 1 d . . . O3 O -0.3985(10) -0.2249(7) -0.0746(5) 0.085(2) Uani 1 1 d . . . O4 O -0.4422(11) -0.0527(7) 0.0564(5) 0.085(2) Uani 1 1 d . . . O5 O -0.1719(11) 0.1618(7) 0.1748(5) 0.085(2) Uani 1 1 d . . . O6 O -0.2932(11) 0.1508(7) 0.2654(5) 0.085(2) Uani 1 1 d . . . O7 O 0.0580(11) 0.0795(7) 0.0276(5) 0.085(2) Uani 1 1 d . . . O8 O -0.018(2) -0.0168(13) 0.0222(10) 0.085(2) Uani 0.5 1 d P . . Cu6 Cu -0.3364(3) -0.13249(16) 0.27629(15) 0.0335(12) Uani 0.5 1 d P A 1 O65 O -0.301(2) -0.0780(17) 0.2400(12) 0.063(4) Uani 0.5 1 d P A 1 O66 O -0.3775(19) -0.1734(11) 0.3178(9) 0.063(4) Uani 0.5 1 d P A 1 O67 O -0.2645(19) -0.1837(11) 0.2570(9) 0.063(4) Uani 0.5 1 d P A 1 O68 O -0.2582(19) -0.1092(11) 0.3123(9) 0.063(4) Uani 0.5 1 d P A 1 Cu7 Cu -0.3872(7) -0.1353(3) 0.2513(3) 0.121(4) Uani 0.5 1 d P B 2 O75 O -0.326(2) -0.0790(17) 0.2302(12) 0.063(4) Uani 0.5 1 d P B 2 O76 O -0.4640(19) -0.1845(11) 0.2708(9) 0.063(4) Uani 0.5 1 d P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0196(4) 0.0266(3) 0.0252(4) -0.0062(3) 0.0028(3) -0.0011(3) Pt2 0.0257(4) 0.0325(4) 0.0336(4) -0.0062(3) -0.0025(4) -0.0035(3) Pt3 0.0318(4) 0.0210(3) 0.0312(4) 0.0005(3) 0.0006(4) -0.0036(3) Cu1 0.0397(16) 0.0300(12) 0.0343(14) 0.0001(11) 0.0038(12) -0.0051(11) Cu2 0.0375(16) 0.0348(12) 0.0265(13) -0.0023(10) -0.0038(11) -0.0011(11) Cu3 0.0432(18) 0.0339(13) 0.0668(19) -0.0022(13) -0.0359(15) 0.0062(12) Cu4 0.095(5) 0.018(2) 0.051(3) 0.002(2) -0.008(3) 0.003(3) Cu5 0.049(2) 0.0604(17) 0.079(2) -0.0026(17) -0.0135(18) 0.0113(15) N11 0.016(10) 0.053(9) 0.029(9) 0.003(8) 0.005(7) -0.009(7) C12 0.065(18) 0.060(14) 0.016(10) 0.002(10) 0.007(11) 0.000(12) C13 0.030(14) 0.078(16) 0.058(16) 0.033(13) 0.021(12) 0.031(13) N14 0.021(9) 0.037(8) 0.027(9) -0.008(7) 0.001(7) -0.004(7) N21 0.052(13) 0.041(9) 0.050(11) 0.014(9) -0.028(10) -0.010(9) C22 0.12(3) 0.060(17) 0.12(3) 0.014(18) -0.08(2) -0.045(18) C23 0.16(4) 0.075(19) 0.07(2) 0.040(17) -0.05(2) -0.01(2) N24 0.046(12) 0.008(7) 0.064(12) 0.006(7) -0.022(10) -0.006(7) N31 0.056(12) 0.026(8) 0.027(9) 0.010(7) 0.011(9) 0.017(8) C32 0.08(2) 0.049(14) 0.074(19) -0.005(14) -0.010(16) -0.007(14) C33 0.070(18) 0.048(12) 0.039(13) -0.010(11) -0.035(13) 0.007(12) N34 0.046(12) 0.024(8) 0.085(15) -0.003(9) 0.036(11) -0.012(8) N1A 0.042(11) 0.025(8) 0.022(8) 0.016(7) -0.009(8) 0.004(7) C2A 0.034(8) 0.019(6) 0.015(6) -0.006(5) -0.012(6) -0.006(6) C3A 0.015(7) 0.022(6) 0.031(7) -0.005(6) 0.007(6) -0.005(5) N4A 0.013(8) 0.041(9) 0.023(8) -0.001(7) 0.007(7) 0.001(7) C5A 0.034(14) 0.049(12) 0.039(12) -0.019(11) -0.011(10) 0.028(10) C6A 0.055(15) 0.027(10) 0.031(11) 0.009(9) 0.021(11) 0.004(10) N1B 0.018(9) 0.029(8) 0.029(9) 0.009(7) -0.001(7) -0.002(7) C2B 0.018(7) 0.036(7) 0.020(6) -0.001(6) 0.012(6) -0.006(6) C3B 0.018(7) 0.036(7) 0.020(6) -0.001(6) 0.012(6) -0.006(6) N4B 0.028(10) 0.036(8) 0.021(8) -0.009(7) 0.006(7) -0.017(7) C5B 0.038(13) 0.034(11) 0.046(13) -0.007(10) 0.014(11) -0.018(10) C6B 0.057(17) 0.040(12) 0.042(13) -0.008(10) 0.019(12) -0.001(11) N1C 0.041(11) 0.037(8) 0.004(7) -0.002(6) -0.005(7) -0.014(8) C2C 0.028(11) 0.024(9) 0.024(10) 0.002(8) -0.002(9) 0.002(8) C3C 0.032(12) 0.021(9) 0.037(12) -0.005(8) 0.008(10) -0.008(8) N4C 0.038(11) 0.025(8) 0.038(10) 0.008(7) -0.005(9) 0.004(8) C5C 0.036(15) 0.066(15) 0.043(14) -0.011(12) -0.001(11) 0.016(11) C6C 0.044(14) 0.034(10) 0.024(11) -0.015(9) -0.001(10) -0.018(10) N1D 0.020(9) 0.040(8) 0.022(8) -0.003(7) -0.010(7) -0.004(7) C2D 0.026(11) 0.024(9) 0.011(8) 0.004(7) 0.001(8) 0.012(8) C3D 0.016(11) 0.050(12) 0.042(12) -0.018(10) -0.003(10) 0.003(9) N4D 0.042(11) 0.010(7) 0.045(10) -0.002(7) 0.000(9) 0.000(7) C5D 0.027(11) 0.031(10) 0.029(11) -0.001(8) -0.018(10) -0.001(9) C6D 0.041(14) 0.019(9) 0.030(11) -0.005(8) 0.002(10) -0.008(8) N1E 0.028(9) 0.029(8) 0.015(7) 0.002(6) -0.007(7) -0.010(7) C2E 0.058(11) 0.028(7) 0.018(7) 0.010(6) 0.006(7) 0.004(7) C3E 0.058(11) 0.028(7) 0.018(7) 0.010(6) 0.006(7) 0.004(7) N4E 0.028(9) 0.014(7) 0.037(9) 0.004(7) 0.004(8) -0.003(6) C5E 0.047(15) 0.046(12) 0.035(12) -0.001(10) -0.005(11) 0.008(11) C6E 0.017(11) 0.044(11) 0.031(11) 0.007(9) -0.002(9) -0.011(9) N1F 0.021(9) 0.042(9) 0.034(10) -0.011(8) -0.015(8) -0.003(7) C2F 0.034(8) 0.019(6) 0.015(6) -0.006(5) -0.012(6) -0.006(6) C3F 0.015(7) 0.022(6) 0.031(7) -0.005(6) 0.007(6) -0.005(5) N4F 0.008(8) 0.039(8) 0.020(8) 0.005(7) 0.001(7) -0.006(6) C5F 0.041(13) 0.014(8) 0.019(9) -0.005(7) -0.004(9) -0.001(8) C6F 0.037(12) 0.017(9) 0.030(10) 0.006(8) 0.003(9) 0.010(8) N10 0.094(10) 0.055(6) 0.216(13) -0.025(7) -0.036(10) 0.012(7) O11 0.094(10) 0.055(6) 0.216(13) -0.025(7) -0.036(10) 0.012(7) O12 0.094(10) 0.055(6) 0.216(13) -0.025(7) -0.036(10) 0.012(7) O13 0.094(10) 0.055(6) 0.216(13) -0.025(7) -0.036(10) 0.012(7) N20 0.125(16) 0.220(14) 0.31(3) -0.159(16) 0.041(17) -0.032(14) O21 0.125(16) 0.220(14) 0.31(3) -0.159(16) 0.041(17) -0.032(14) O22 0.125(16) 0.220(14) 0.31(3) -0.159(16) 0.041(17) -0.032(14) O23 0.125(16) 0.220(14) 0.31(3) -0.159(16) 0.041(17) -0.032(14) N30 0.076(8) 0.066(7) 0.102(9) -0.039(6) 0.009(7) 0.013(6) O31 0.076(8) 0.066(7) 0.102(9) -0.039(6) 0.009(7) 0.013(6) O32 0.076(8) 0.066(7) 0.102(9) -0.039(6) 0.009(7) 0.013(6) O33 0.076(8) 0.066(7) 0.102(9) -0.039(6) 0.009(7) 0.013(6) N40 0.14(3) 0.060(13) 0.014(10) 0.007(10) -0.021(14) -0.046(16) O41 0.16(3) 0.073(13) 0.12(2) 0.005(12) 0.11(2) -0.017(16) O42 0.19(3) 0.099(15) 0.078(15) 0.057(12) -0.065(17) -0.043(16) O43 0.066(13) 0.079(11) 0.028(9) 0.008(8) -0.012(8) -0.010(9) N50 0.136(13) 0.247(17) 0.045(7) 0.035(9) -0.042(8) -0.035(11) O51 0.136(13) 0.247(17) 0.045(7) 0.035(9) -0.042(8) -0.035(11) O52 0.136(13) 0.247(17) 0.045(7) 0.035(9) -0.042(8) -0.035(11) O53 0.136(13) 0.247(17) 0.045(7) 0.035(9) -0.042(8) -0.035(11) N60 0.032(10) 0.032(9) 0.028(9) 0.002(8) 0.014(8) 0.000(8) O61 0.085(13) 0.039(8) 0.037(9) 0.004(7) 0.001(8) 0.027(8) O62 0.090(14) 0.038(8) 0.032(8) -0.001(7) -0.008(8) 0.032(8) O63 0.105(15) 0.025(7) 0.039(9) 0.002(6) -0.015(9) 0.037(8) N70 0.052(15) 0.066(14) 0.050(13) -0.005(11) -0.010(11) -0.020(12) O71 0.040(13) 0.22(3) 0.100(17) -0.042(17) -0.033(12) -0.012(15) O72 0.060(13) 0.092(12) 0.055(10) -0.033(9) -0.034(9) 0.022(10) O73 0.15(2) 0.052(10) 0.051(11) -0.020(9) 0.014(12) -0.016(12) N80 0.089(10) 0.078(7) 0.171(11) -0.003(8) -0.012(9) 0.006(7) O81 0.089(10) 0.078(7) 0.171(11) -0.003(8) -0.012(9) 0.006(7) O82 0.089(10) 0.078(7) 0.171(11) -0.003(8) -0.012(9) 0.006(7) O83 0.089(10) 0.078(7) 0.171(11) -0.003(8) -0.012(9) 0.006(7) N90 0.07(2) 0.058(16) 0.24(4) 0.08(2) -0.04(2) -0.008(15) O91 0.063(17) 0.087(15) 0.26(3) -0.006(17) 0.00(2) -0.010(12) O92 0.18(4) 0.10(2) 0.52(7) 0.03(3) -0.12(4) 0.03(2) O93 0.067(16) 0.17(2) 0.100(16) 0.068(17) -0.004(13) 0.033(16) N100 0.131(14) 0.157(12) 0.129(12) 0.013(10) -0.006(10) -0.015(9) O101 0.131(14) 0.157(12) 0.129(12) 0.013(10) -0.006(10) -0.015(9) O102 0.131(14) 0.157(12) 0.129(12) 0.013(10) -0.006(10) -0.015(9) O103 0.131(14) 0.157(12) 0.129(12) 0.013(10) -0.006(10) -0.015(9) N110 0.118(14) 0.165(13) 0.191(16) -0.016(11) -0.023(12) -0.050(11) O111 0.118(14) 0.165(13) 0.191(16) -0.016(11) -0.023(12) -0.050(11) O112 0.118(14) 0.165(13) 0.191(16) -0.016(11) -0.023(12) -0.050(11) O113 0.118(14) 0.165(13) 0.191(16) -0.016(11) -0.023(12) -0.050(11) N120 0.024(11) 0.072(14) 0.084(16) -0.006(13) 0.002(11) -0.002(11) O121 0.08(2) 0.050(13) 0.72(9) 0.05(3) 0.04(3) 0.028(13) O122 0.17(2) 0.058(11) 0.115(17) -0.036(11) 0.045(16) -0.064(14) O123 0.061(17) 0.30(4) 0.12(2) 0.04(2) -0.020(15) -0.10(2) N130 0.098(13) 0.118(11) 0.35(2) -0.063(14) 0.007(14) -0.009(9) O131 0.098(13) 0.118(11) 0.35(2) -0.063(14) 0.007(14) -0.009(9) O132 0.098(13) 0.118(11) 0.35(2) -0.063(14) 0.007(14) -0.009(9) O133 0.098(13) 0.118(11) 0.35(2) -0.063(14) 0.007(14) -0.009(9) N140 0.26(5) 0.10(3) 0.039(15) -0.014(16) -0.05(2) -0.04(3) O141 0.18(3) 0.090(15) 0.106(18) 0.056(14) -0.077(18) -0.068(17) O142 0.31(4) 0.074(14) 0.12(2) -0.033(14) 0.05(2) -0.06(2) O143 0.35(5) 0.051(12) 0.12(2) -0.032(13) 0.00(3) -0.02(2) N150 0.127(13) 0.108(9) 0.198(15) -0.040(9) 0.035(11) -0.048(9) O151 0.127(13) 0.108(9) 0.198(15) -0.040(9) 0.035(11) -0.048(9) O152 0.127(13) 0.108(9) 0.198(15) -0.040(9) 0.035(11) -0.048(9) O153 0.127(13) 0.108(9) 0.198(15) -0.040(9) 0.035(11) -0.048(9) N160 0.129(12) 0.087(8) 0.108(10) -0.014(7) -0.005(8) 0.021(8) O161 0.129(12) 0.087(8) 0.108(10) -0.014(7) -0.005(8) 0.021(8) O162 0.129(12) 0.087(8) 0.108(10) -0.014(7) -0.005(8) 0.021(8) O163 0.129(12) 0.087(8) 0.108(10) -0.014(7) -0.005(8) 0.021(8) N170 0.065(16) 0.047(11) 0.045(12) 0.006(10) -0.006(11) -0.010(11) O171 0.060(15) 0.18(2) 0.110(17) -0.068(16) -0.002(13) 0.044(15) O172 0.15(2) 0.054(10) 0.088(14) -0.015(10) -0.032(14) 0.010(12) O173 0.067(14) 0.100(14) 0.109(16) 0.032(12) 0.039(12) 0.035(12) O1 0.059(5) 0.104(5) 0.093(5) 0.010(4) -0.007(4) 0.013(4) O2 0.059(5) 0.104(5) 0.093(5) 0.010(4) -0.007(4) 0.013(4) O3 0.059(5) 0.104(5) 0.093(5) 0.010(4) -0.007(4) 0.013(4) O4 0.059(5) 0.104(5) 0.093(5) 0.010(4) -0.007(4) 0.013(4) O5 0.059(5) 0.104(5) 0.093(5) 0.010(4) -0.007(4) 0.013(4) O6 0.059(5) 0.104(5) 0.093(5) 0.010(4) -0.007(4) 0.013(4) O7 0.059(5) 0.104(5) 0.093(5) 0.010(4) -0.007(4) 0.013(4) O8 0.059(5) 0.104(5) 0.093(5) 0.010(4) -0.007(4) 0.013(4) Cu6 0.031(3) 0.029(2) 0.041(3) 0.003(2) -0.011(3) -0.008(2) O65 0.057(12) 0.069(7) 0.064(10) -0.009(7) 0.003(8) -0.018(8) O66 0.057(12) 0.069(7) 0.064(10) -0.009(7) 0.003(8) -0.018(8) O67 0.057(12) 0.069(7) 0.064(10) -0.009(7) 0.003(8) -0.018(8) O68 0.057(12) 0.069(7) 0.064(10) -0.009(7) 0.003(8) -0.018(8) Cu7 0.183(11) 0.090(6) 0.090(6) 0.031(5) 0.059(7) 0.074(7) O75 0.057(12) 0.069(7) 0.064(10) -0.009(7) 0.003(8) -0.018(8) O76 0.057(12) 0.069(7) 0.064(10) -0.009(7) 0.003(8) -0.018(8) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 N4A 1.981(14) . ? Pt1 N11 1.988(14) . ? Pt1 N4F 2.025(14) . ? Pt1 N14 2.055(14) . ? Pt2 N21 2.006(15) . ? Pt2 N4B 2.011(15) . ? Pt2 N4C 2.011(16) . ? Pt2 N24 2.013(12) . ? Pt3 N4E 2.023(14) . ? Pt3 N31 2.031(14) . ? Pt3 N34 2.046(17) . ? Pt3 N4D 2.049(16) . ? Cu1 O11 2.005(19) . ? Cu1 N1A 2.011(16) . ? Cu1 N1B 2.054(13) . ? Cu1 O21 2.16(3) . ? Cu1 O23 2.26(3) . ? Cu1 O51 2.44(2) . ? Cu2 O3 1.942(19) . ? Cu2 O31 1.970(19) . ? Cu2 N1C 2.022(14) . ? Cu2 N1D 2.031(15) . ? Cu2 O61 2.280(13) . ? Cu3 O1 1.946(19) . ? Cu3 N1F 2.004(14) . ? Cu3 N1E 2.007(14) . ? Cu3 O2 2.014(18) . ? Cu3 O112 2.31(2) 6_556 ? Cu3 O41 2.41(2) . ? Cu4 O43 1.993(17) 5_455 ? Cu4 O42 2.00(2) 5_455 ? Cu4 O62 2.083(13) . ? Cu4 O4 2.382(19) . ? Cu4 O53 2.39(3) . ? Cu4 N40 2.40(3) 5_455 ? Cu5 O5 1.926(19) . ? Cu5 O6 1.927(19) . ? Cu5 O91 1.930(18) . ? Cu5 O72 2.015(16) . ? Cu5 O81 2.252(18) . ? N11 C12 1.48(2) . ? N11 H11A 0.92 . ? N11 H11B 0.92 . ? C12 C13 1.49(3) . ? C12 H12A 0.99 . ? C12 H12B 0.99 . ? C13 N14 1.46(3) . ? C13 H13A 0.99 . ? C13 H13B 0.99 . ? N14 H14A 0.92 . ? N14 H14B 0.92 . ? N21 C22 1.41(3) . ? N21 H21A 0.92 . ? N21 H21B 0.92 . ? C22 C23 1.51(4) . ? C22 H22A 0.99 . ? C22 H22B 0.99 . ? C23 N24 1.59(3) . ? C23 H23A 0.99 . ? C23 H23B 0.99 . ? N24 H24A 0.92 . ? N24 H24B 0.92 . ? N31 C32 1.36(3) . ? N31 H31A 0.92 . ? N31 H31B 0.92 . ? C32 C33 1.45(3) . ? C32 H32A 0.99 . ? C32 H32B 0.99 . ? C33 N34 1.54(3) . ? C33 H33A 0.99 . ? C33 H33B 0.99 . ? N34 H34A 0.92 . ? N34 H34B 0.92 . ? N1A C6A 1.27(2) . ? N1A C2A 1.432(19) . ? C2A C3A 1.32(2) . ? C2A C2B 1.45(2) . ? C3A N4A 1.38(2) . ? C3A H3A 0.95 . ? N4A C5A 1.29(2) . ? C5A C6A 1.40(3) . ? C5A H5A 0.95 . ? C6A H6A 0.95 . ? N1B C6B 1.28(2) . ? N1B C2B 1.37(2) . ? C2B C3B 1.33(2) . ? C3B N4B 1.32(2) . ? C3B H3B 0.95 . ? N4B C5B 1.34(2) . ? C5B C6B 1.52(3) . ? C5B H5B 0.95 . ? C6B H6B 0.95 . ? N1C C6C 1.25(2) . ? N1C C2C 1.31(2) . ? C2C C3C 1.36(2) . ? C2C C2D 1.44(2) . ? C3C N4C 1.28(2) . ? C3C H3C 0.95 . ? N4C C5C 1.35(2) . ? C5C C6C 1.40(3) . ? C5C H5C 0.95 . ? C6C H6C 0.95 . ? N1D C6D 1.23(2) . ? N1D C2D 1.39(2) . ? C2D C3D 1.40(2) . ? C3D N4D 1.30(2) . ? C3D H3D 0.95 . ? N4D C5D 1.38(2) . ? C5D C6D 1.41(3) . ? C5D H5D 0.95 . ? C6D H6D 0.95 . ? N1E C6E 1.31(2) . ? N1E C2E 1.38(2) . ? C2E C3E 1.32(3) . ? C2E C2F 1.51(2) . ? C3E N4E 1.36(2) . ? C3E H3E 0.95 . ? N4E C5E 1.30(2) . ? C5E C6E 1.39(3) . ? C5E H5E 0.95 . ? C6E H6E 0.95 . ? N1F C6F 1.28(2) . ? N1F C2F 1.33(2) . ? C2F C3F 1.33(2) . ? C3F N4F 1.339(19) . ? C3F H3F 0.95 . ? N4F C5F 1.31(2) . ? C5F C6F 1.43(2) . ? C5F H5F 0.95 . ? C6F H6F 0.95 . ? N10 O12 1.24(3) . ? N10 O13 1.25(3) . ? N10 O11 1.28(3) . ? N20 O22 1.324(9) . ? N20 O23 1.330(9) . ? N20 O21 1.339(9) . ? N30 O32 1.20(3) . ? N30 O31 1.20(3) . ? N30 O33 1.30(3) . ? N40 O41 1.17(3) . ? N40 O43 1.19(2) . ? N40 O42 1.28(3) . ? N40 Cu4 2.40(3) 5_455 ? O42 Cu4 2.00(2) 5_455 ? O43 Cu4 1.993(17) 5_455 ? N50 O51 1.01(4) . ? N50 O53 1.16(3) . ? N50 O52 1.22(3) . ? O51 O53 1.79(4) . ? N60 O63 1.180(18) . ? N60 O61 1.217(17) . ? N60 O62 1.266(19) . ? N70 O71 1.19(3) . ? N70 O73 1.20(2) . ? N70 O72 1.31(2) . ? N80 O82 1.310(9) . ? N80 O81 1.313(9) . ? N80 O83 1.323(9) . ? N90 O92 1.314(9) . ? N90 O91 1.316(9) . ? N90 O93 1.327(9) . ? N100 O101 1.312(9) . ? N100 O103 1.315(9) . ? N100 O102 1.320(9) . ? N110 O112 1.314(9) . ? N110 O113 1.321(9) . ? N110 O111 1.326(9) . ? O111 Cu6 2.30(2) . ? O112 Cu3 2.31(2) 6_656 ? N120 O122 1.15(2) . ? N120 O121 1.18(3) . ? N120 O123 1.32(3) . ? N130 O133 1.319(9) . ? N130 O132 1.332(9) . ? N130 O131 1.334(9) . ? N140 O141 1.315(9) . ? N140 O143 1.324(9) . ? N140 O142 1.326(9) . ? N150 O153 1.318(9) . ? N150 O152 1.320(9) . ? N150 O151 1.326(9) . ? N160 O161 1.21(3) . ? N160 O162 1.22(3) . ? N160 O163 1.34(3) . ? N170 O173 1.305(8) . ? N170 O172 1.314(8) . ? N170 O171 1.315(8) . ? Cu6 O68 1.97(3) . ? Cu6 O66 1.97(3) . ? Cu6 O67 1.98(3) . ? Cu6 O65 2.05(5) . ? Cu7 O75 2.00(4) . ? Cu7 O76 2.01(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N4A Pt1 N11 92.4(6) . . ? N4A Pt1 N4F 91.2(6) . . ? N11 Pt1 N4F 176.3(6) . . ? N4A Pt1 N14 175.5(6) . . ? N11 Pt1 N14 84.9(6) . . ? N4F Pt1 N14 91.6(5) . . ? N21 Pt2 N4B 92.0(6) . . ? N21 Pt2 N4C 174.1(6) . . ? N4B Pt2 N4C 93.9(5) . . ? N21 Pt2 N24 84.5(6) . . ? N4B Pt2 N24 175.1(6) . . ? N4C Pt2 N24 89.6(6) . . ? N4E Pt3 N31 173.9(6) . . ? N4E Pt3 N34 91.9(6) . . ? N31 Pt3 N34 82.1(6) . . ? N4E Pt3 N4D 92.6(6) . . ? N31 Pt3 N4D 93.4(6) . . ? N34 Pt3 N4D 175.5(6) . . ? O11 Cu1 N1A 92.7(8) . . ? O11 Cu1 N1B 169.1(7) . . ? N1A Cu1 N1B 81.2(6) . . ? O11 Cu1 O21 95.5(10) . . ? N1A Cu1 O21 160.5(7) . . ? N1B Cu1 O21 93.2(9) . . ? O11 Cu1 O23 101.5(10) . . ? N1A Cu1 O23 98.3(7) . . ? N1B Cu1 O23 88.3(9) . . ? O21 Cu1 O23 62.7(5) . . ? O11 Cu1 O51 79.6(10) . . ? N1A Cu1 O51 97.4(8) . . ? N1B Cu1 O51 92.2(8) . . ? O21 Cu1 O51 101.5(9) . . ? O23 Cu1 O51 164.3(9) . . ? O3 Cu2 O31 91.3(7) . . ? O3 Cu2 N1C 172.2(7) . . ? O31 Cu2 N1C 92.7(7) . . ? O3 Cu2 N1D 94.2(7) . . ? O31 Cu2 N1D 174.2(7) . . ? N1C Cu2 N1D 81.7(6) . . ? O3 Cu2 O61 84.1(6) . . ? O31 Cu2 O61 83.5(7) . . ? N1C Cu2 O61 103.1(6) . . ? N1D Cu2 O61 99.0(6) . . ? O1 Cu3 N1F 171.1(7) . . ? O1 Cu3 N1E 91.5(6) . . ? N1F Cu3 N1E 81.3(6) . . ? O1 Cu3 O2 94.4(7) . . ? N1F Cu3 O2 91.9(7) . . ? N1E Cu3 O2 168.8(7) . . ? O1 Cu3 O112 93.2(8) . 6_556 ? N1F Cu3 O112 80.1(8) . 6_556 ? N1E Cu3 O112 76.4(7) . 6_556 ? O2 Cu3 O112 93.7(8) . 6_556 ? O1 Cu3 O41 84.9(9) . . ? N1F Cu3 O41 101.8(8) . . ? N1E Cu3 O41 103.2(7) . . ? O2 Cu3 O41 86.9(8) . . ? O112 Cu3 O41 178.0(9) 6_556 . ? O43 Cu4 O42 61.7(8) 5_455 5_455 ? O43 Cu4 O62 96.0(7) 5_455 . ? O42 Cu4 O62 92.0(8) 5_455 . ? O43 Cu4 O4 87.5(7) 5_455 . ? O42 Cu4 O4 147.5(8) 5_455 . ? O62 Cu4 O4 80.5(6) . . ? O43 Cu4 O53 89.3(8) 5_455 . ? O42 Cu4 O53 88.6(9) 5_455 . ? O62 Cu4 O53 174.3(7) . . ? O4 Cu4 O53 102.0(7) . . ? O43 Cu4 N40 29.6(6) 5_455 5_455 ? O42 Cu4 N40 32.3(7) 5_455 5_455 ? O62 Cu4 N40 92.2(7) . 5_455 ? O4 Cu4 N40 115.9(7) . 5_455 ? O53 Cu4 N40 91.3(8) . 5_455 ? O5 Cu5 O6 175.9(8) . . ? O5 Cu5 O91 89.5(10) . . ? O6 Cu5 O91 91.9(10) . . ? O5 Cu5 O72 87.8(7) . . ? O6 Cu5 O72 90.5(7) . . ? O91 Cu5 O72 175.9(8) . . ? O5 Cu5 O81 94.4(8) . . ? O6 Cu5 O81 88.6(8) . . ? O91 Cu5 O81 110.4(6) . . ? O72 Cu5 O81 73.0(6) . . ? C12 N11 Pt1 108.1(12) . . ? C12 N11 H11A 110.1 . . ? Pt1 N11 H11A 110.1 . . ? C12 N11 H11B 110.1 . . ? Pt1 N11 H11B 110.1 . . ? H11A N11 H11B 108.4 . . ? N11 C12 C13 107.1(16) . . ? N11 C12 H12A 110.3 . . ? C13 C12 H12A 110.3 . . ? N11 C12 H12B 110.3 . . ? C13 C12 H12B 110.3 . . ? H12A C12 H12B 108.6 . . ? N14 C13 C12 109.5(16) . . ? N14 C13 H13A 109.8 . . ? C12 C13 H13A 109.8 . . ? N14 C13 H13B 109.8 . . ? C12 C13 H13B 109.8 . . ? H13A C13 H13B 108.2 . . ? C13 N14 Pt1 106.2(12) . . ? C13 N14 H14A 110.5 . . ? Pt1 N14 H14A 110.5 . . ? C13 N14 H14B 110.5 . . ? Pt1 N14 H14B 110.5 . . ? H14A N14 H14B 108.7 . . ? C22 N21 Pt2 113.4(13) . . ? C22 N21 H21A 108.9 . . ? Pt2 N21 H21A 108.9 . . ? C22 N21 H21B 108.9 . . ? Pt2 N21 H21B 108.9 . . ? H21A N21 H21B 107.7 . . ? N21 C22 C23 105(2) . . ? N21 C22 H22A 110.7 . . ? C23 C22 H22A 110.7 . . ? N21 C22 H22B 110.7 . . ? C23 C22 H22B 110.7 . . ? H22A C22 H22B 108.8 . . ? C22 C23 N24 110(2) . . ? C22 C23 H23A 109.7 . . ? N24 C23 H23A 109.7 . . ? C22 C23 H23B 109.7 . . ? N24 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? C23 N24 Pt2 105.9(11) . . ? C23 N24 H24A 110.5 . . ? Pt2 N24 H24A 110.5 . . ? C23 N24 H24B 110.5 . . ? Pt2 N24 H24B 110.5 . . ? H24A N24 H24B 108.7 . . ? C32 N31 Pt3 113.2(15) . . ? C32 N31 H31A 108.9 . . ? Pt3 N31 H31A 108.9 . . ? C32 N31 H31B 108.9 . . ? Pt3 N31 H31B 108.9 . . ? H31A N31 H31B 107.8 . . ? N31 C32 C33 112.0(19) . . ? N31 C32 H32A 109.2 . . ? C33 C32 H32A 109.2 . . ? N31 C32 H32B 109.2 . . ? C33 C32 H32B 109.2 . . ? H32A C32 H32B 107.9 . . ? C32 C33 N34 108.5(18) . . ? C32 C33 H33A 110 . . ? N34 C33 H33A 110 . . ? C32 C33 H33B 110 . . ? N34 C33 H33B 110 . . ? H33A C33 H33B 108.4 . . ? C33 N34 Pt3 107.2(13) . . ? C33 N34 H34A 110.3 . . ? Pt3 N34 H34A 110.3 . . ? C33 N34 H34B 110.3 . . ? Pt3 N34 H34B 110.3 . . ? H34A N34 H34B 108.5 . . ? C6A N1A C2A 115.9(16) . . ? C6A N1A Cu1 129.9(12) . . ? C2A N1A Cu1 114.2(12) . . ? C3A C2A N1A 121.4(17) . . ? C3A C2A C2B 124.3(15) . . ? N1A C2A C2B 114.3(15) . . ? C2A C3A N4A 120.5(15) . . ? C2A C3A H3A 119.8 . . ? N4A C3A H3A 119.8 . . ? C5A N4A C3A 117.7(16) . . ? C5A N4A Pt1 125.0(13) . . ? C3A N4A Pt1 117.2(11) . . ? N4A C5A C6A 122.0(18) . . ? N4A C5A H5A 119 . . ? C6A C5A H5A 119 . . ? N1A C6A C5A 122.4(17) . . ? N1A C6A H6A 118.8 . . ? C5A C6A H6A 118.8 . . ? C6B N1B C2B 123.1(16) . . ? C6B N1B Cu1 122.6(13) . . ? C2B N1B Cu1 114.3(12) . . ? C3B C2B N1B 119.1(16) . . ? C3B C2B C2A 124.9(15) . . ? N1B C2B C2A 115.9(15) . . ? N4B C3B C2B 124.8(16) . . ? N4B C3B H3B 117.6 . . ? C2B C3B H3B 117.6 . . ? C3B N4B C5B 116.6(17) . . ? C3B N4B Pt2 122.4(12) . . ? C5B N4B Pt2 120.6(13) . . ? N4B C5B C6B 120.8(19) . . ? N4B C5B H5B 119.6 . . ? C6B C5B H5B 119.6 . . ? N1B C6B C5B 115.3(18) . . ? N1B C6B H6B 122.4 . . ? C5B C6B H6B 122.4 . . ? C6C N1C C2C 115.9(16) . . ? C6C N1C Cu2 128.8(13) . . ? C2C N1C Cu2 114.7(12) . . ? N1C C2C C3C 120.8(17) . . ? N1C C2C C2D 115.4(15) . . ? C3C C2C C2D 123.8(17) . . ? N4C C3C C2C 123.1(18) . . ? N4C C3C H3C 118.5 . . ? C2C C3C H3C 118.5 . . ? C3C N4C C5C 117.5(18) . . ? C3C N4C Pt2 124.7(14) . . ? C5C N4C Pt2 117.7(14) . . ? N4C C5C C6C 116(2) . . ? N4C C5C H5C 121.9 . . ? C6C C5C H5C 121.9 . . ? N1C C6C C5C 125.6(19) . . ? N1C C6C H6C 117.2 . . ? C5C C6C H6C 117.2 . . ? C6D N1D C2D 118.2(16) . . ? C6D N1D Cu2 131.6(13) . . ? C2D N1D Cu2 110.2(11) . . ? N1D C2D C3D 117.2(16) . . ? N1D C2D C2C 117.6(15) . . ? C3D C2D C2C 124.6(16) . . ? N4D C3D C2D 122.2(18) . . ? N4D C3D H3D 118.9 . . ? C2D C3D H3D 118.9 . . ? C3D N4D C5D 120.5(17) . . ? C3D N4D Pt3 118.8(13) . . ? C5D N4D Pt3 120.7(13) . . ? N4D C5D C6D 113.7(17) . . ? N4D C5D H5D 123.1 . . ? C6D C5D H5D 123.1 . . ? N1D C6D C5D 127.9(17) . . ? N1D C6D H6D 116.1 . . ? C5D C6D H6D 116.1 . . ? C6E N1E C2E 117.2(16) . . ? C6E N1E Cu3 128.3(13) . . ? C2E N1E Cu3 114.4(11) . . ? C3E C2E N1E 122.2(17) . . ? C3E C2E C2F 124.3(19) . . ? N1E C2E C2F 113.6(16) . . ? C2E C3E N4E 120(2) . . ? C2E C3E H3E 120 . . ? N4E C3E H3E 120 . . ? C5E N4E C3E 118.3(17) . . ? C5E N4E Pt3 120.5(12) . . ? C3E N4E Pt3 121.2(13) . . ? N4E C5E C6E 121.9(18) . . ? N4E C5E H5E 119 . . ? C6E C5E H5E 119 . . ? N1E C6E C5E 120.2(18) . . ? N1E C6E H6E 119.9 . . ? C5E C6E H6E 119.9 . . ? C6F N1F C2F 117.4(15) . . ? C6F N1F Cu3 126.2(13) . . ? C2F N1F Cu3 116.3(11) . . ? N1F C2F C3F 122.0(15) . . ? N1F C2F C2E 114.3(15) . . ? C3F C2F C2E 123.5(17) . . ? C2F C3F N4F 121.4(16) . . ? C2F C3F H3F 119.3 . . ? N4F C3F H3F 119.3 . . ? C5F N4F C3F 118.4(15) . . ? C5F N4F Pt1 120.9(11) . . ? C3F N4F Pt1 120.5(12) . . ? N4F C5F C6F 118.3(14) . . ? N4F C5F H5F 120.8 . . ? C6F C5F H5F 120.8 . . ? N1F C6F C5F 122.2(16) . . ? N1F C6F H6F 118.9 . . ? C5F C6F H6F 118.9 . . ? O12 N10 O13 116(3) . . ? O12 N10 O11 114(3) . . ? O13 N10 O11 119(3) . . ? N10 O11 Cu1 125(2) . . ? O22 N20 O23 119.4(11) . . ? O22 N20 O21 119.3(11) . . ? O23 N20 O21 119.1(11) . . ? N20 O21 Cu1 90.5(13) . . ? N20 O23 Cu1 86.6(12) . . ? O32 N30 O31 124(3) . . ? O32 N30 O33 116(3) . . ? O31 N30 O33 120(3) . . ? N30 O31 Cu2 115(2) . . ? O41 N40 O43 123(3) . . ? O41 N40 O42 125(3) . . ? O43 N40 O42 112(3) . . ? O41 N40 Cu4 174(2) . 5_455 ? O43 N40 Cu4 55.8(15) . 5_455 ? O42 N40 Cu4 56.4(17) . 5_455 ? N40 O41 Cu3 111(2) . . ? N40 O42 Cu4 91.3(17) . 5_455 ? N40 O43 Cu4 94.5(17) . 5_455 ? O51 N50 O53 111(3) . . ? O51 N50 O52 118(4) . . ? O53 N50 O52 131(4) . . ? N50 O51 Cu1 135(3) . . ? O53 O51 Cu1 98.1(11) . . ? N50 O53 Cu4 107(3) . . ? O51 O53 Cu4 132.2(15) . . ? O63 N60 O61 122.9(16) . . ? O63 N60 O62 124.8(15) . . ? O61 N60 O62 112.2(15) . . ? N60 O61 Cu2 124.0(12) . . ? N60 O62 Cu4 114.1(11) . . ? O71 N70 O73 125(2) . . ? O71 N70 O72 121(2) . . ? O73 N70 O72 114(2) . . ? N70 O72 Cu5 112.1(14) . . ? O82 N80 O81 119.5(9) . . ? O82 N80 O83 120.3(9) . . ? O81 N80 O83 120.2(9) . . ? N80 O81 Cu5 114.8(11) . . ? O92 N90 O91 119.8(10) . . ? O92 N90 O93 120.7(9) . . ? O91 N90 O93 119.2(9) . . ? N90 O91 Cu5 106.1(9) . . ? O101 N100 O103 120.7(10) . . ? O101 N100 O102 119.4(9) . . ? O103 N100 O102 119.7(10) . . ? O112 N110 O113 119.1(10) . . ? O112 N110 O111 121.0(10) . . ? O113 N110 O111 119.6(10) . . ? N110 O111 Cu6 131.2(13) . . ? N110 O112 Cu3 130.5(13) . 6_656 ? O122 N120 O121 128(3) . . ? O122 N120 O123 120(3) . . ? O121 N120 O123 111(3) . . ? O133 N130 O132 119.3(11) . . ? O133 N130 O131 119.4(11) . . ? O132 N130 O131 118.4(11) . . ? O141 N140 O143 120.0(10) . . ? O141 N140 O142 118.8(10) . . ? O143 N140 O142 119.5(10) . . ? O153 N150 O152 118.6(11) . . ? O153 N150 O151 118.9(11) . . ? O152 N150 O151 117.8(11) . . ? O161 N160 O162 133(3) . . ? O161 N160 O163 113(3) . . ? O162 N160 O163 113(3) . . ? O173 N170 O172 119.6(9) . . ? O173 N170 O171 121.1(9) . . ? O172 N170 O171 119.2(9) . . ? O68 Cu6 O66 87.0(13) . . ? O68 Cu6 O67 90.4(13) . . ? O66 Cu6 O67 95.5(13) . . ? O68 Cu6 O65 88.1(13) . . ? O66 Cu6 O65 168.2(16) . . ? O67 Cu6 O65 95.2(16) . . ? O68 Cu6 O111 85.6(11) . . ? O66 Cu6 O111 79.9(11) . . ? O67 Cu6 O111 174.1(11) . . ? O65 Cu6 O111 89.0(15) . . ? O75 Cu7 O76 170.6(17) . . ? 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 N4A Pt1 N11 C12 167.3(13) . . . . ? N14 Pt1 N11 C12 -16.3(12) . . . . ? Pt1 N11 C12 C13 41.8(19) . . . . ? N11 C12 C13 N14 -55(2) . . . . ? C12 C13 N14 Pt1 39.6(18) . . . . ? N11 Pt1 N14 C13 -12.7(12) . . . . ? N4F Pt1 N14 C13 168.5(12) . . . . ? N4B Pt2 N21 C22 157(2) . . . . ? N24 Pt2 N21 C22 -19(2) . . . . ? Pt2 N21 C22 C23 43(3) . . . . ? N21 C22 C23 N24 -50(3) . . . . ? C22 C23 N24 Pt2 34(3) . . . . ? N21 Pt2 N24 C23 -9.0(17) . . . . ? N4C Pt2 N24 C23 171.5(17) . . . . ? N34 Pt3 N31 C32 10.3(15) . . . . ? N4D Pt3 N31 C32 -170.1(16) . . . . ? Pt3 N31 C32 C33 -34(3) . . . . ? N31 C32 C33 N34 46(3) . . . . ? C32 C33 N34 Pt3 -35(2) . . . . ? N4E Pt3 N34 C33 -165.0(12) . . . . ? N31 Pt3 N34 C33 14.1(12) . . . . ? O11 Cu1 N1A C6A -10.4(19) . . . . ? N1B Cu1 N1A C6A 178.6(19) . . . . ? O21 Cu1 N1A C6A 104(3) . . . . ? O23 Cu1 N1A C6A 92(2) . . . . ? O51 Cu1 N1A C6A -90.2(19) . . . . ? O11 Cu1 N1A C2A 168.1(12) . . . . ? N1B Cu1 N1A C2A -2.9(11) . . . . ? O21 Cu1 N1A C2A -77(3) . . . . ? O23 Cu1 N1A C2A -89.9(14) . . . . ? O51 Cu1 N1A C2A 88.2(13) . . . . ? C6A N1A C2A C3A 1(2) . . . . ? Cu1 N1A C2A C3A -177.3(13) . . . . ? C6A N1A C2A C2B -178.3(17) . . . . ? Cu1 N1A C2A C2B 3.1(18) . . . . ? N1A C2A C3A N4A -4(3) . . . . ? C2B C2A C3A N4A 176.0(15) . . . . ? C2A C3A N4A C5A 3(3) . . . . ? C2A C3A N4A Pt1 -173.9(13) . . . . ? N11 Pt1 N4A C5A -92.9(16) . . . . ? N4F Pt1 N4A C5A 86.2(16) . . . . ? N11 Pt1 N4A C3A 84.1(13) . . . . ? N4F Pt1 N4A C3A -96.8(13) . . . . ? C3A N4A C5A C6A -1(3) . . . . ? Pt1 N4A C5A C6A 176.1(15) . . . . ? C2A N1A C6A C5A 1(3) . . . . ? Cu1 N1A C6A C5A 179.5(14) . . . . ? N4A C5A C6A N1A -1(3) . . . . ? O11 Cu1 N1B C6B 125(5) . . . . ? N1A Cu1 N1B C6B -178.9(17) . . . . ? O21 Cu1 N1B C6B -17.7(17) . . . . ? O23 Cu1 N1B C6B -80.3(17) . . . . ? O51 Cu1 N1B C6B 84.0(17) . . . . ? O11 Cu1 N1B C2B -54(5) . . . . ? N1A Cu1 N1B C2B 2.3(12) . . . . ? O21 Cu1 N1B C2B 163.5(13) . . . . ? O23 Cu1 N1B C2B 101.0(13) . . . . ? O51 Cu1 N1B C2B -94.8(13) . . . . ? C6B N1B C2B C3B 2(3) . . . . ? Cu1 N1B C2B C3B -179.3(13) . . . . ? C6B N1B C2B C2A 179.9(17) . . . . ? Cu1 N1B C2B C2A -1.3(19) . . . . ? C3A C2A C2B C3B -3(3) . . . . ? N1A C2A C2B C3B 176.7(16) . . . . ? C3A C2A C2B N1B 179.2(16) . . . . ? N1A C2A C2B N1B -1(2) . . . . ? N1B C2B C3B N4B 4(3) . . . . ? C2A C2B C3B N4B -173.5(16) . . . . ? C2B C3B N4B C5B -7(3) . . . . ? C2B C3B N4B Pt2 -179.5(14) . . . . ? N21 Pt2 N4B C3B -86.8(14) . . . . ? N4C Pt2 N4B C3B 92.3(14) . . . . ? N21 Pt2 N4B C5B 100.7(15) . . . . ? N4C Pt2 N4B C5B -80.1(15) . . . . ? C3B N4B C5B C6B 4(3) . . . . ? Pt2 N4B C5B C6B 176.6(13) . . . . ? C2B N1B C6B C5B -5(3) . . . . ? Cu1 N1B C6B C5B 176.8(12) . . . . ? N4B C5B C6B N1B 2(3) . . . . ? O31 Cu2 N1C C6C -8.4(18) . . . . ? N1D Cu2 N1C C6C 170.3(18) . . . . ? O61 Cu2 N1C C6C -92.3(17) . . . . ? O31 Cu2 N1C C2C -179.5(13) . . . . ? N1D Cu2 N1C C2C -0.8(12) . . . . ? O61 Cu2 N1C C2C 96.5(13) . . . . ? C6C N1C C2C C3C 8(3) . . . . ? Cu2 N1C C2C C3C 180.0(13) . . . . ? C6C N1C C2C C2D -175.0(16) . . . . ? Cu2 N1C C2C C2D -2.7(19) . . . . ? N1C C2C C3C N4C -5(3) . . . . ? C2D C2C C3C N4C 177.5(16) . . . . ? C2C C3C N4C C5C 5(3) . . . . ? C2C C3C N4C Pt2 -177.8(13) . . . . ? N4B Pt2 N4C C3C -96.2(15) . . . . ? N24 Pt2 N4C C3C 80.4(15) . . . . ? N4B Pt2 N4C C5C 81.2(14) . . . . ? N24 Pt2 N4C C5C -102.2(14) . . . . ? C3C N4C C5C C6C -6(3) . . . . ? Pt2 N4C C5C C6C 176.0(13) . . . . ? C2C N1C C6C C5C -10(3) . . . . ? Cu2 N1C C6C C5C 178.7(15) . . . . ? N4C C5C C6C N1C 10(3) . . . . ? O3 Cu2 N1D C6D -3.1(18) . . . . ? N1C Cu2 N1D C6D -176.4(18) . . . . ? O61 Cu2 N1D C6D 81.5(17) . . . . ? O3 Cu2 N1D C2D 177.4(11) . . . . ? N1C Cu2 N1D C2D 4.1(11) . . . . ? O61 Cu2 N1D C2D -98.0(11) . . . . ? C6D N1D C2D C3D 2(2) . . . . ? Cu2 N1D C2D C3D -178.7(12) . . . . ? C6D N1D C2D C2C 173.5(16) . . . . ? Cu2 N1D C2D C2C -6.9(17) . . . . ? N1C C2C C2D N1D 7(2) . . . . ? C3C C2C C2D N1D -176.2(16) . . . . ? N1C C2C C2D C3D 177.7(16) . . . . ? C3C C2C C2D C3D -5(3) . . . . ? N1D C2D C3D N4D -1(3) . . . . ? C2C C2D C3D N4D -172.2(16) . . . . ? C2D C3D N4D C5D -3(3) . . . . ? C2D C3D N4D Pt3 175.5(13) . . . . ? N4E Pt3 N4D C3D 96.9(14) . . . . ? N31 Pt3 N4D C3D -82.1(14) . . . . ? N4E Pt3 N4D C5D -84.5(13) . . . . ? N31 Pt3 N4D C5D 96.5(13) . . . . ? C3D N4D C5D C6D 6(2) . . . . ? Pt3 N4D C5D C6D -172.6(11) . . . . ? C2D N1D C6D C5D 2(3) . . . . ? Cu2 N1D C6D C5D -177.6(13) . . . . ? N4D C5D C6D N1D -6(3) . . . . ? O1 Cu3 N1E C6E 5.2(16) . . . . ? N1F Cu3 N1E C6E 180.0(16) . . . . ? O2 Cu3 N1E C6E 127(3) . . . . ? O112 Cu3 N1E C6E 98.1(16) 6_556 . . . ? O41 Cu3 N1E C6E -79.8(16) . . . . ? O1 Cu3 N1E C2E -172.6(13) . . . . ? N1F Cu3 N1E C2E 2.1(12) . . . . ? O2 Cu3 N1E C2E -51(4) . . . . ? O112 Cu3 N1E C2E -79.7(13) 6_556 . . . ? O41 Cu3 N1E C2E 102.3(13) . . . . ? C6E N1E C2E C3E 0(3) . . . . ? Cu3 N1E C2E C3E 178.2(14) . . . . ? C6E N1E C2E C2F 178.9(15) . . . . ? Cu3 N1E C2E C2F -3.0(18) . . . . ? N1E C2E C3E N4E 0(3) . . . . ? C2F C2E C3E N4E -178.9(16) . . . . ? C2E C3E N4E C5E 2(3) . . . . ? C2E C3E N4E Pt3 -177.2(13) . . . . ? N34 Pt3 N4E C5E -95.4(16) . . . . ? N4D Pt3 N4E C5E 85.1(15) . . . . ? N34 Pt3 N4E C3E 83.9(14) . . . . ? N4D Pt3 N4E C3E -95.6(14) . . . . ? C3E N4E C5E C6E -4(3) . . . . ? Pt3 N4E C5E C6E 175.3(14) . . . . ? C2E N1E C6E C5E -2(3) . . . . ? Cu3 N1E C6E C5E -179.7(13) . . . . ? N4E C5E C6E N1E 4(3) . . . . ? N1E Cu3 N1F C6F 178.1(16) . . . . ? O2 Cu3 N1F C6F -10.9(17) . . . . ? O112 Cu3 N1F C6F -104.3(17) 6_556 . . . ? O41 Cu3 N1F C6F 76.3(17) . . . . ? N1E Cu3 N1F C2F -0.8(13) . . . . ? O2 Cu3 N1F C2F 170.2(14) . . . . ? O112 Cu3 N1F C2F 76.8(14) 6_556 . . . ? O41 Cu3 N1F C2F -102.6(14) . . . . ? C6F N1F C2F C3F 6(3) . . . . ? Cu3 N1F C2F C3F -175.4(14) . . . . ? C6F N1F C2F C2E -179.5(15) . . . . ? Cu3 N1F C2F C2E -1(2) . . . . ? C3E C2E C2F N1F -178.9(17) . . . . ? N1E C2E C2F N1F 2(2) . . . . ? C3E C2E C2F C3F -4(3) . . . . ? N1E C2E C2F C3F 177.1(17) . . . . ? N1F C2F C3F N4F -3(3) . . . . ? C2E C2F C3F N4F -177.6(15) . . . . ? C2F C3F N4F C5F -1(2) . . . . ? C2F C3F N4F Pt1 174.1(13) . . . . ? N4A Pt1 N4F C5F -82.4(13) . . . . ? N14 Pt1 N4F C5F 101.2(13) . . . . ? N4A Pt1 N4F C3F 102.7(13) . . . . ? N14 Pt1 N4F C3F -73.7(13) . . . . ? C3F N4F C5F C6F 2(2) . . . . ? Pt1 N4F C5F C6F -172.6(12) . . . . ? C2F N1F C6F C5F -4(3) . . . . ? Cu3 N1F C6F C5F 177.1(13) . . . . ? N4F C5F C6F N1F 0(3) . . . . ? O12 N10 O11 Cu1 167(2) . . . . ? O13 N10 O11 Cu1 25(5) . . . . ? N1A Cu1 O11 N10 101(3) . . . . ? N1B Cu1 O11 N10 156(4) . . . . ? O21 Cu1 O11 N10 -61(3) . . . . ? O23 Cu1 O11 N10 2(3) . . . . ? O51 Cu1 O11 N10 -162(3) . . . . ? O22 N20 O21 Cu1 153(3) . . . . ? O23 N20 O21 Cu1 -10(3) . . . . ? O11 Cu1 O21 N20 106(2) . . . . ? N1A Cu1 O21 N20 -8(4) . . . . ? N1B Cu1 O21 N20 -81(2) . . . . ? O23 Cu1 O21 N20 5.9(19) . . . . ? O51 Cu1 O21 N20 -173(2) . . . . ? O22 N20 O23 Cu1 -153(3) . . . . ? O21 N20 O23 Cu1 10(3) . . . . ? O11 Cu1 O23 N20 -96(2) . . . . ? N1A Cu1 O23 N20 169(2) . . . . ? N1B Cu1 O23 N20 88(2) . . . . ? O21 Cu1 O23 N20 -6(2) . . . . ? O51 Cu1 O23 N20 -4(5) . . . . ? O32 N30 O31 Cu2 -4(3) . . . . ? O33 N30 O31 Cu2 -172.5(16) . . . . ? O3 Cu2 O31 N30 -91.9(17) . . . . ? N1C Cu2 O31 N30 81.4(17) . . . . ? O61 Cu2 O31 N30 -175.7(17) . . . . ? O43 N40 O41 Cu3 177.6(16) . . . . ? O42 N40 O41 Cu3 -2(3) . . . . ? O1 Cu3 O41 N40 -130(2) . . . . ? N1F Cu3 O41 N40 44(2) . . . . ? N1E Cu3 O41 N40 -40(2) . . . . ? O2 Cu3 O41 N40 135(2) . . . . ? O41 N40 O42 Cu4 -173(2) . . . 5_455 ? O43 N40 O42 Cu4 7(2) . . . 5_455 ? O41 N40 O43 Cu4 173(2) . . . 5_455 ? O42 N40 O43 Cu4 -7(2) . . . 5_455 ? O52 N50 O51 O53 -178(8) . . . . ? O53 N50 O51 Cu1 7(8) . . . . ? O52 N50 O51 Cu1 -171(2) . . . . ? O11 Cu1 O51 N50 -135(6) . . . . ? N1A Cu1 O51 N50 -43(6) . . . . ? N1B Cu1 O51 N50 38(6) . . . . ? O21 Cu1 O51 N50 132(6) . . . . ? O23 Cu1 O51 N50 130(6) . . . . ? O11 Cu1 O51 O53 -130.4(17) . . . . ? N1A Cu1 O51 O53 -39.0(16) . . . . ? N1B Cu1 O51 O53 42.4(16) . . . . ? O21 Cu1 O51 O53 136.0(16) . . . . ? O23 Cu1 O51 O53 134(4) . . . . ? O52 N50 O53 O51 177(9) . . . . ? O51 N50 O53 Cu4 -148(4) . . . . ? O52 N50 O53 Cu4 30(6) . . . . ? Cu1 O51 O53 N50 -175(6) . . . . ? N50 O51 O53 Cu4 43(5) . . . . ? Cu1 O51 O53 Cu4 -131.6(15) . . . . ? O43 Cu4 O53 N50 103(3) 5_455 . . . ? O42 Cu4 O53 N50 41(3) 5_455 . . . ? O4 Cu4 O53 N50 -170(2) . . . . ? N40 Cu4 O53 N50 73(3) 5_455 . . . ? O43 Cu4 O53 O51 81(2) 5_455 . . . ? O42 Cu4 O53 O51 19(2) 5_455 . . . ? O4 Cu4 O53 O51 168.1(19) . . . . ? N40 Cu4 O53 O51 51(2) 5_455 . . . ? O63 N60 O61 Cu2 169.7(15) . . . . ? O62 N60 O61 Cu2 -6(2) . . . . ? O3 Cu2 O61 N60 150.0(16) . . . . ? O31 Cu2 O61 N60 -118.0(16) . . . . ? N1C Cu2 O61 N60 -26.8(16) . . . . ? N1D Cu2 O61 N60 56.7(16) . . . . ? O63 N60 O62 Cu4 -18(3) . . . . ? O61 N60 O62 Cu4 157.1(13) . . . . ? O43 Cu4 O62 N60 -116.7(14) 5_455 . . . ? O42 Cu4 O62 N60 -54.9(15) 5_455 . . . ? O4 Cu4 O62 N60 156.8(15) . . . . ? N40 Cu4 O62 N60 -87.2(14) 5_455 . . . ? O71 N70 O72 Cu5 -10(3) . . . . ? O73 N70 O72 Cu5 172.6(16) . . . . ? O5 Cu5 O72 N70 -81.6(16) . . . . ? O6 Cu5 O72 N70 94.7(16) . . . . ? O81 Cu5 O72 N70 -176.9(17) . . . . ? O82 N80 O81 Cu5 22(4) . . . . ? O83 N80 O81 Cu5 -158(2) . . . . ? O5 Cu5 O81 N80 75(2) . . . . ? O6 Cu5 O81 N80 -107(2) . . . . ? O91 Cu5 O81 N80 -16(2) . . . . ? O72 Cu5 O81 N80 162(2) . . . . ? O92 N90 O91 Cu5 167(3) . . . . ? O93 N90 O91 Cu5 -7(4) . . . . ? O5 Cu5 O91 N90 97(2) . . . . ? O6 Cu5 O91 N90 -79(2) . . . . ? O81 Cu5 O91 N90 -168(2) . . . . ? O112 N110 O111 Cu6 -2(5) . . . . ? O113 N110 O111 Cu6 -175(2) . . . . ? O113 N110 O112 Cu3 9(5) . . . 6_656 ? O111 N110 O112 Cu3 -165(2) . . . 6_656 ? N110 O111 Cu6 O68 -7(3) . . . . ? N110 O111 Cu6 O66 81(3) . . . . ? N110 O111 Cu6 O65 -95(3) . . . . ? # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ # END of CIF _database_code_depnum_ccdc_archive 'CCDC 944034' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _audit_creation_date 2013-08-09T13:38:35-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C30 H56 Cd2 N18 O7 Pt3, Cd H12 O6, 6(O4 S), 15(H2 O)' _chemical_formula_sum 'C30 H98 Cd3 N18 O52 Pt3 S6' _chemical_formula_weight 2658.09 _chemical_absolute_configuration ad #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 14.4445(4) _cell_length_b 19.8624(7) _cell_length_c 27.9292(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 8013.0(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9025 _cell_measurement_theta_min 2.2675 _cell_measurement_theta_max 29.1058 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prisms _exptl_crystal_colour yellow _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 2.203 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5176 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 6.269 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_absorpt_correction_T_min 0.453 _exptl_absorpt_correction_T_max 0.534 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0319 _diffrn_reflns_av_unetI/netI 0.1531 _diffrn_reflns_number 25518 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.27 _diffrn_reflns_theta_max 29.2 _diffrn_reflns_theta_full 25 _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.845 _reflns_number_total 16849 _reflns_number_gt 10509 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'POV-Ray for Windows (version 3.6)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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. High intense residual peaks are near the Pt atoms. Several sulfate anions, water molecule and some C/N atoms were refined under thermally and positionally restrained conditions (DFIX, SIMU, ISOR, and/or DELU commands). ; _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^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 16849 _refine_ls_number_parameters 877 _refine_ls_number_restraints 226 _refine_ls_R_factor_all 0.0807 _refine_ls_R_factor_gt 0.0499 _refine_ls_wR_factor_ref 0.1077 _refine_ls_wR_factor_gt 0.1035 _refine_ls_goodness_of_fit_ref 0.961 _refine_ls_restrained_S_all 2.535 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881, 6916 Friedel Pairs' _refine_ls_abs_structure_Flack -0.011(16) _refine_diff_density_max 3.972 _refine_diff_density_min -2.082 _refine_diff_density_rms 0.233 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 1.38791(8) -0.02884(7) 0.40143(6) 0.0188(3) Uani 1 1 d . . . Pt2 Pt 0.95350(8) 0.02660(8) 0.25237(6) 0.0226(4) Uani 1 1 d . . . Pt3 Pt 0.92229(8) 0.00269(8) 0.53684(5) 0.0193(3) Uani 1 1 d . . . Cd1 Cd 1.38233(19) 0.19583(15) 0.20372(11) 0.0281(7) Uani 1 1 d . . . Cd2 Cd 0.81877(18) 0.30202(14) 0.40093(12) 0.0303(7) Uani 1 1 d . . . Cd3 Cd 0.96608(19) 0.26041(15) 0.07505(11) 0.0300(7) Uani 1 1 d . . . O1A O 1.3985(18) 0.0964(14) 0.1659(10) 0.043(8) Uani 1 1 d . . . H11A H 1.3883 0.0723 0.1413 0.064 Uiso 1 1 d R . . H12A H 1.4212 0.0709 0.1874 0.064 Uiso 1 1 d R . . O2A O 1.5353(16) 0.2012(15) 0.2016(11) 0.048(9) Uani 1 1 d . . . H21A H 1.5726 0.1802 0.1835 0.073 Uiso 1 1 d R . . H22A H 1.5648 0.213 0.2266 0.073 Uiso 1 1 d R . . O3A O 1.376(2) 0.2940(16) 0.2413(12) 0.064(10) Uani 1 1 d U . . H31A H 1.4029 0.3312 0.2352 0.097 Uiso 1 1 d R . . H32A H 1.3464 0.2988 0.2674 0.097 Uiso 1 1 d R . . O4A O 1.3412(17) 0.2461(14) 0.1375(10) 0.042(8) Uani 1 1 d . . . H41A H 1.36 0.2427 0.1088 0.064 Uiso 1 1 d R . . H42A H 1.3133 0.2836 0.1402 0.064 Uiso 1 1 d R . . O1B O 0.974(2) 0.3256(19) 0.3930(14) 0.090(12) Uani 1 1 d U . . H11B H 1.0026 0.3629 0.3936 0.135 Uiso 1 1 d R . . H12B H 1.0128 0.2944 0.3977 0.135 Uiso 1 1 d R . . O2B O 0.684(2) 0.2407(15) 0.3729(14) 0.082(14) Uani 1 1 d . . . H21B H 0.6271 0.2491 0.3685 0.123 Uiso 1 1 d R . . H22B H 0.6906 0.1982 0.3737 0.123 Uiso 1 1 d R . . O3B O 0.813(2) 0.3716(15) 0.3359(11) 0.064(11) Uani 1 1 d . . . H31B H 0.785 0.3694 0.309 0.097 Uiso 1 1 d R . . H32B H 0.815 0.4128 0.344 0.097 Uiso 1 1 d R . . O1C O 1.1096(16) 0.2694(12) 0.0409(9) 0.033(7) Uani 1 1 d . . . H11C H 1.1525 0.2824 0.0222 0.05 Uiso 1 1 d R . . H12C H 1.1171 0.2275 0.0458 0.05 Uiso 1 1 d R . . O2C O 0.8368(15) 0.2402(14) 0.1197(9) 0.035(7) Uani 1 1 d . . . H21C H 0.7995 0.2683 0.1322 0.053 Uiso 1 1 d R . . H22C H 0.8115 0.2016 0.1209 0.053 Uiso 1 1 d R . . O3C O 1.0148(15) 0.1558(12) 0.0891(10) 0.035(8) Uani 1 1 d . . . H31C H 1.0504 0.1321 0.1065 0.053 Uiso 1 1 d R . . H32C H 0.9636 0.135 0.0867 0.053 Uiso 1 1 d R . . O4C O 0.895(2) 0.2320(14) 0.0069(11) 0.063(10) Uani 1 1 d . . . H41C H 0.8926 0.2009 -0.014 0.094 Uiso 1 1 d R . . H42C H 0.8635 0.2651 -0.0036 0.094 Uiso 1 1 d R . . O5C O 1.0295(18) 0.2950(16) 0.1448(10) 0.057(10) Uani 1 1 d . . . H51C H 1.0025 0.3181 0.1663 0.086 Uiso 1 1 d R . . H52C H 1.0874 0.3008 0.148 0.086 Uiso 1 1 d R . . O6C O 0.938(2) 0.3669(13) 0.0493(12) 0.058(10) Uani 1 1 d . . . H61C H 0.9846 0.3923 0.045 0.087 Uiso 1 1 d R . . H62C H 0.8896 0.39 0.044 0.087 Uiso 1 1 d R . . N11 N 1.389(2) -0.1024(13) 0.4508(12) 0.024(8) Uani 1 1 d . . . H111 H 1.4443 -0.1025 0.4667 0.029 Uiso 1 1 calc R . . H112 H 1.3424 -0.0949 0.4728 0.029 Uiso 1 1 calc R . . C12 C 1.374(3) -0.167(2) 0.4277(15) 0.036(11) Uani 1 1 d U . . H121 H 1.3076 -0.1732 0.4212 0.044 Uiso 1 1 calc R . . H122 H 1.3951 -0.2033 0.4493 0.044 Uiso 1 1 calc R . . C13 C 1.428(2) -0.1699(19) 0.3812(14) 0.031(10) Uani 1 1 d U . . H131 H 1.4096 -0.2099 0.3623 0.037 Uiso 1 1 calc R . . H132 H 1.4953 -0.1719 0.3874 0.037 Uiso 1 1 calc R . . N14 N 1.4023(18) -0.1052(15) 0.3552(12) 0.028(9) Uani 1 1 d . . . H141 H 1.3477 -0.1114 0.3388 0.034 Uiso 1 1 calc R . . H142 H 1.4477 -0.0948 0.3333 0.034 Uiso 1 1 calc R . . N21 N 0.989(2) -0.0515(16) 0.2104(12) 0.036(9) Uani 1 1 d U . . H211 H 1.0045 -0.0361 0.1804 0.043 Uiso 1 1 calc R . . H212 H 1.0399 -0.0729 0.2231 0.043 Uiso 1 1 calc R . . C22 C 0.910(3) -0.100(2) 0.2069(17) 0.041(12) Uani 1 1 d . . . H221 H 0.8695 -0.0864 0.18 0.049 Uiso 1 1 calc R . . H222 H 0.9344 -0.1454 0.2001 0.049 Uiso 1 1 calc R . . C23 C 0.860(3) -0.101(2) 0.249(2) 0.058(14) Uani 1 1 d . . . H231 H 0.8939 -0.1269 0.2734 0.07 Uiso 1 1 calc R . . H232 H 0.7998 -0.1238 0.2432 0.07 Uiso 1 1 calc R . . N24 N 0.8404(16) -0.0295(15) 0.2686(11) 0.022(7) Uani 1 1 d U . . H241 H 0.8315 -0.0308 0.3012 0.027 Uiso 1 1 calc R . . H242 H 0.7884 -0.0116 0.2545 0.027 Uiso 1 1 calc R . . N31 N 0.8043(18) -0.0485(15) 0.5234(11) 0.026(8) Uani 1 1 d U . . H311 H 0.7538 -0.0213 0.5286 0.031 Uiso 1 1 calc R . . H312 H 0.8032 -0.0624 0.4919 0.031 Uiso 1 1 calc R . . C32 C 0.801(2) -0.1079(19) 0.5557(15) 0.027(10) Uani 1 1 d U . . H321 H 0.775 -0.0943 0.5871 0.032 Uiso 1 1 calc R . . H322 H 0.7591 -0.1425 0.5418 0.032 Uiso 1 1 calc R . . C33 C 0.893(2) -0.136(2) 0.5621(14) 0.030(10) Uani 1 1 d . . . H331 H 0.9147 -0.1566 0.5319 0.035 Uiso 1 1 calc R . . H332 H 0.8917 -0.1712 0.5873 0.035 Uiso 1 1 calc R . . N34 N 0.9544(18) -0.0796(15) 0.5765(11) 0.025(8) Uani 1 1 d . . . H341 H 1.0152 -0.0914 0.5715 0.03 Uiso 1 1 calc R . . H342 H 0.9467 -0.0703 0.6085 0.03 Uiso 1 1 calc R . . N1A N 1.3815(19) 0.1348(14) 0.2745(11) 0.024(3) Uani 1 1 d . . . C2A C 1.309(2) 0.0983(19) 0.2867(15) 0.024(3) Uani 1 1 d . . . C3A C 1.311(2) 0.0521(18) 0.3225(14) 0.024(3) Uani 1 1 d . . . H3AA H 1.2569 0.0261 0.3286 0.028 Uiso 1 1 calc R . . N4A N 1.3856(19) 0.0424(14) 0.3493(11) 0.024(3) Uani 1 1 d . . . C5A C 1.462(2) 0.0764(18) 0.3384(14) 0.024(3) Uani 1 1 d . . . H5AA H 1.5179 0.0683 0.355 0.028 Uiso 1 1 calc R . . C6A C 1.457(2) 0.1254(18) 0.3013(14) 0.024(3) Uani 1 1 d . . . H6AA H 1.5098 0.1526 0.2953 0.028 Uiso 1 1 calc R . . N1B N 1.2313(18) 0.1471(15) 0.2199(12) 0.023(8) Uani 1 1 d . . . C2B C 1.226(2) 0.1075(18) 0.2544(15) 0.019(8) Uani 1 1 d U . . C3B C 1.141(2) 0.074(2) 0.2632(15) 0.028(11) Uani 1 1 d . . . H3BA H 1.1373 0.0454 0.2905 0.034 Uiso 1 1 calc R . . N4B N 1.0731(19) 0.0789(16) 0.2372(11) 0.025(8) Uani 1 1 d . . . C5B C 1.076(3) 0.121(2) 0.1988(16) 0.038(11) Uani 1 1 d . . . H5BA H 1.0246 0.1258 0.1777 0.045 Uiso 1 1 calc R . . C6B C 1.159(3) 0.155(2) 0.1927(16) 0.035(11) Uani 1 1 d . . . H6BA H 1.1632 0.1867 0.1672 0.043 Uiso 1 1 calc R . . N1C N 0.871(2) 0.2105(16) 0.3515(12) 0.033(9) Uani 1 1 d . . . C2C C 0.883(3) 0.148(2) 0.3722(18) 0.045(13) Uani 1 1 d . . . C3C C 0.909(2) 0.0968(18) 0.3418(14) 0.020(8) Uani 1 1 d U . . H3CA H 0.9238 0.0544 0.3555 0.024 Uiso 1 1 calc R . . N4C N 0.9136(17) 0.1024(15) 0.2969(12) 0.022(8) Uani 1 1 d . . . C5C C 0.892(3) 0.161(2) 0.2758(16) 0.038(11) Uani 1 1 d . . . H5CA H 0.8923 0.1651 0.2419 0.045 Uiso 1 1 calc R . . C6C C 0.868(3) 0.217(3) 0.3053(16) 0.057(15) Uani 1 1 d . . . H6CA H 0.8496 0.2581 0.2913 0.069 Uiso 1 1 calc R . . N1D N 0.845(2) 0.2038(15) 0.4474(11) 0.025(8) Uani 1 1 d . . . C2D C 0.876(2) 0.1472(17) 0.4248(14) 0.017(8) Uani 1 1 d U . . C3D C 0.892(2) 0.0866(19) 0.4500(15) 0.028(9) Uani 1 1 d U . . H3DA H 0.9061 0.0465 0.4331 0.033 Uiso 1 1 calc R . . N4D N 0.886(2) 0.0861(17) 0.4975(12) 0.030(8) Uani 1 1 d . . . C5D C 0.861(2) 0.140(2) 0.5191(16) 0.034(12) Uani 1 1 d . . . H5DA H 0.8543 0.1393 0.5529 0.041 Uiso 1 1 calc R . . C6D C 0.843(2) 0.200(2) 0.4960(16) 0.030(10) Uani 1 1 d U . . H6DA H 0.8289 0.2391 0.5143 0.036 Uiso 1 1 calc R . . N1E N 1.194(2) 0.1217(16) 0.5837(12) 0.028(8) Uani 1 1 d U . . C2E C 1.192(2) 0.0902(18) 0.5407(15) 0.022(9) Uani 1 1 d U . . C3E C 1.114(2) 0.0527(16) 0.5275(13) 0.021(9) Uani 1 1 d . . . H3EA H 1.1131 0.0282 0.4983 0.026 Uiso 1 1 calc R . . N4E N 1.0407(18) 0.0517(14) 0.5562(11) 0.021(7) Uani 1 1 d . . . C5E C 1.041(3) 0.083(2) 0.5978(17) 0.037(10) Uani 1 1 d U . . H5EA H 0.9888 0.0816 0.6185 0.044 Uiso 1 1 calc R . . C6E C 1.122(3) 0.1174(19) 0.6105(16) 0.036(11) Uani 1 1 d U . . H6EA H 1.1232 0.1392 0.6408 0.043 Uiso 1 1 calc R . . N1F N 1.3439(17) 0.1342(15) 0.5250(12) 0.022(4) Uani 1 1 d . . . C2F C 1.278(2) 0.0889(18) 0.5128(15) 0.022(4) Uani 1 1 d . . . C3F C 1.291(2) 0.0442(17) 0.4746(14) 0.022(4) Uani 1 1 d . . . H3FA H 1.2413 0.0154 0.4651 0.026 Uiso 1 1 calc R . . N4F N 1.3717(17) 0.0419(14) 0.4514(11) 0.022(4) Uani 1 1 d . . . C5F C 1.435(2) 0.0870(16) 0.4631(14) 0.022(4) Uani 1 1 d . . . H5FA H 1.4914 0.0885 0.4459 0.026 Uiso 1 1 calc R . . C6F C 1.420(2) 0.1334(17) 0.5011(14) 0.022(4) Uani 1 1 d . . . H6FA H 1.4671 0.1646 0.509 0.026 Uiso 1 1 calc R . . S1 S 0.7862(6) 0.3808(5) -0.0529(4) 0.022(2) Uani 1 1 d . . . O11 O 0.6972(16) 0.3504(14) -0.0625(12) 0.045(9) Uani 1 1 d . . . O12 O 0.7892(17) 0.4061(14) -0.0033(11) 0.040(8) Uani 1 1 d . . . O13 O 0.8003(17) 0.4385(13) -0.0883(10) 0.033(7) Uani 1 1 d . . . O14 O 0.8619(17) 0.3329(13) -0.0588(10) 0.038(8) Uani 1 1 d . . . S2 S 1.2190(7) 0.4012(6) 0.1114(4) 0.033(3) Uani 1 1 d . . . O21 O 1.3201(18) 0.4182(14) 0.1094(10) 0.040(8) Uani 1 1 d . . . O22 O 1.2081(18) 0.3403(14) 0.1411(12) 0.047(9) Uani 1 1 d . . . O23 O 1.185(2) 0.3859(14) 0.0617(11) 0.043(8) Uani 1 1 d . . . O24 O 1.164(2) 0.4546(16) 0.1324(12) 0.065(10) Uani 1 1 d . . . S3 S 1.6133(6) 0.0277(5) 0.2057(4) 0.039(2) Uani 1 1 d D . . O31 O 1.599(3) 0.033(2) 0.2559(8) 0.039(2) Uani 0.5 1 d PD A 1 O32 O 1.5299(19) 0.001(2) 0.1809(14) 0.039(2) Uani 0.5 1 d PD A 1 O33 O 1.636(3) 0.0924(14) 0.1821(15) 0.039(2) Uani 0.5 1 d PD A 1 O34 O 1.691(2) -0.0190(18) 0.1948(15) 0.039(2) Uani 0.5 1 d PD A 1 O35 O 1.5158(15) 0.022(2) 0.2215(15) 0.039(2) Uani 0.5 1 d PD A 2 O36 O 1.647(3) 0.0962(13) 0.2186(16) 0.039(2) Uani 0.5 1 d PD A 2 O37 O 1.669(2) -0.0222(17) 0.2297(14) 0.039(2) Uani 0.5 1 d PD A 2 O38 O 1.617(3) 0.022(2) 0.1538(8) 0.039(2) Uani 0.5 1 d PD A 2 S4 S 0.9245(9) -0.0037(8) 0.0770(6) 0.086(4) Uani 1 1 d D . . O41 O 0.9138(18) 0.0156(15) 0.1276(8) 0.086(4) Uani 1 1 d D . . O42 O 0.8462(16) -0.0392(14) 0.0600(11) 0.086(4) Uani 1 1 d D . . O43 O 1.0129(14) -0.0330(15) 0.0674(11) 0.086(4) Uani 1 1 d D . . O44 O 0.9285(19) 0.0679(11) 0.0540(11) 0.086(4) Uani 1 1 d D . . S5 S 1.1707(11) -0.1224(9) 0.2928(8) 0.083(4) Uani 1 1 d . . . O51 O 1.229(2) -0.1660(19) 0.3192(15) 0.083(4) Uani 1 1 d . . . O52 O 1.219(2) -0.076(2) 0.2697(15) 0.083(4) Uani 1 1 d . . . O53 O 1.092(2) -0.1497(18) 0.2784(14) 0.083(4) Uani 1 1 d . . . O54 O 1.144(2) -0.082(2) 0.3208(15) 0.083(4) Uani 1 1 d D . . S6 S 1.115(2) 0.2151(17) 0.4593(13) 0.126(8) Uani 0.5 1 d PDU B 1 O61 O 1.056(2) 0.1601(18) 0.4718(12) 0.126(8) Uani 0.5 1 d PDU B 1 O62 O 1.212(2) 0.190(3) 0.453(3) 0.126(8) Uani 0.5 1 d PDU B 1 O63 O 1.086(4) 0.249(3) 0.4157(18) 0.126(8) Uani 0.5 1 d PDU B 1 O64 O 1.116(5) 0.264(3) 0.499(2) 0.126(8) Uani 0.5 1 d PDU B 1 S7 S 1.116(2) 0.1622(18) 0.4285(12) 0.126(8) Uani 0.5 1 d PDU C 2 O71 O 1.056(2) 0.1601(18) 0.4718(12) 0.126(8) Uani 0.5 1 d PDU C 2 O72 O 1.134(5) 0.092(2) 0.411(2) 0.126(8) Uani 0.5 1 d PDU C 2 O73 O 1.068(4) 0.199(3) 0.3912(16) 0.126(8) Uani 0.5 1 d PDU C 2 O74 O 1.205(3) 0.193(3) 0.440(2) 0.126(8) Uani 0.5 1 d PDU C 2 O1W O 1.348(3) 0.199(2) 0.3924(15) 0.102(15) Uani 1 1 d . . . O2W O 1.125(3) 0.217(2) 0.321(2) 0.13(2) Uani 1 1 d . . . O3W O 1.4057(19) 0.3856(14) 0.0288(10) 0.047(8) Uani 1 1 d D . . O4W O 0.8473(17) 0.4978(15) 0.3705(9) 0.045(8) Uani 1 1 d . . . O5W O 1.8232(18) 0.1239(15) 0.1689(11) 0.042(8) Uani 1 1 d . . . O6W O 1.4182(16) 0.4084(14) 0.1925(10) 0.037(7) Uani 1 1 d . . . O7W O 0.8413(17) -0.1153(17) -0.0172(12) 0.060(11) Uani 1 1 d . . . O8W O 1.352(2) 0.5549(16) 0.1027(15) 0.078(12) Uani 1 1 d . . . O9W O 0.716(2) -0.0980(18) 0.1238(12) 0.071(12) Uani 1 1 d . . . O10W O 1.282(2) 0.2876(19) 0.3261(16) 0.095(15) Uani 1 1 d . . . O11W O 1.693(2) 0.123(2) 0.3164(14) 0.083(14) Uani 1 1 d . . . O12W O 1.628(4) 0.288(2) 0.2522(15) 0.127(18) Uani 1 1 d . . . O13W O 1.401(3) -0.076(2) 0.2369(16) 0.113(16) Uani 1 1 d . . . O14W O 0.522(2) 0.241(2) 0.4233(14) 0.095(13) Uani 1 1 d U . . O15W O 1.043(3) -0.021(3) 0.3949(19) 0.18(2) Uani 1 1 d DU . . 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 0.0147(6) 0.0210(7) 0.0208(9) 0.0017(8) 0.0026(7) 0.0006(6) Pt2 0.0166(6) 0.0381(8) 0.0129(8) -0.0041(8) -0.0019(7) 0.0052(7) Pt3 0.0147(5) 0.0263(7) 0.0169(8) -0.0042(7) 0.0029(7) -0.0018(6) Cd1 0.0289(14) 0.0320(16) 0.0233(19) 0.0075(15) 0.0043(15) 0.0002(14) Cd2 0.0336(15) 0.0277(16) 0.030(2) -0.0037(17) 0.0101(16) 0.0060(13) Cd3 0.0324(15) 0.0351(17) 0.0225(18) -0.0038(15) -0.0078(14) 0.0104(14) O1A 0.056(18) 0.043(18) 0.028(19) -0.002(15) -0.002(16) 0.011(16) O2A 0.022(13) 0.08(2) 0.05(2) 0.022(19) 0.010(15) 0.009(15) O3A 0.065(10) 0.064(10) 0.064(10) 0.000(3) 0.001(3) 0.000(3) O4A 0.056(18) 0.042(19) 0.03(2) -0.013(16) -0.003(16) 0.026(15) O1B 0.090(12) 0.090(13) 0.090(13) 0.000(3) 0.001(3) -0.001(3) O2B 0.07(2) 0.03(2) 0.14(4) 0.01(2) 0.06(2) 0.024(17) O3B 0.13(3) 0.035(19) 0.03(2) 0.004(17) 0.04(2) 0.00(2) O1C 0.038(13) 0.032(15) 0.029(17) 0.011(14) 0.005(15) 0.004(13) O2C 0.024(13) 0.053(19) 0.030(19) -0.012(16) -0.001(13) 0.010(13) O3C 0.026(13) 0.035(16) 0.04(2) 0.015(15) -0.012(14) 0.006(12) O4C 0.11(3) 0.037(18) 0.04(2) -0.008(16) -0.04(2) 0.006(19) O5C 0.044(17) 0.09(3) 0.04(2) -0.02(2) -0.021(17) 0.016(17) O6C 0.07(2) 0.029(16) 0.08(3) -0.020(17) -0.02(2) 0.022(16) N11 0.020(14) 0.014(15) 0.04(2) -0.013(15) 0.010(16) -0.002(13) C12 0.037(11) 0.036(11) 0.036(11) 0.000(3) 0.000(3) 0.000(3) C13 0.031(10) 0.031(10) 0.031(10) 0.000(3) 0.000(3) 0.000(3) N14 0.008(15) 0.04(2) 0.04(2) 0.010(18) -0.004(15) 0.000(14) N21 0.036(9) 0.036(9) 0.036(9) 0.000(3) 0.000(3) 0.000(3) C22 0.03(2) 0.04(3) 0.05(3) 0.00(2) -0.01(3) -0.01(2) C23 0.06(3) 0.05(3) 0.06(4) 0.00(3) 0.01(3) 0.00(3) N24 0.022(7) 0.023(7) 0.022(7) 0.000(3) 0.000(3) 0.000(3) N31 0.025(8) 0.026(8) 0.026(8) 0.000(3) 0.000(3) 0.000(3) C32 0.027(10) 0.027(10) 0.027(10) 0.000(3) 0.000(3) 0.000(3) C33 0.03(2) 0.05(3) 0.01(2) 0.00(2) -0.01(2) 0.02(2) N34 0.012(13) 0.05(2) 0.018(19) -0.003(17) 0.001(15) 0.015(15) N1A 0.020(6) 0.027(8) 0.023(10) 0.004(7) 0.000(7) 0.000(7) C2A 0.020(6) 0.027(8) 0.023(10) 0.004(7) 0.000(7) 0.000(7) C3A 0.020(6) 0.027(8) 0.023(10) 0.004(7) 0.000(7) 0.000(7) N4A 0.020(6) 0.027(8) 0.023(10) 0.004(7) 0.000(7) 0.000(7) C5A 0.020(6) 0.027(8) 0.023(10) 0.004(7) 0.000(7) 0.000(7) C6A 0.020(6) 0.027(8) 0.023(10) 0.004(7) 0.000(7) 0.000(7) N1B 0.012(14) 0.032(19) 0.03(2) 0.008(17) 0.006(15) 0.008(14) C2B 0.019(8) 0.019(8) 0.019(8) 0.000(3) 0.000(3) 0.000(3) C3B 0.006(15) 0.04(3) 0.04(3) 0.00(2) -0.006(18) -0.005(16) N4B 0.018(15) 0.04(2) 0.02(2) 0.001(16) 0.006(15) 0.004(15) C5B 0.03(2) 0.06(3) 0.02(3) -0.01(2) 0.00(2) 0.02(2) C6B 0.03(2) 0.04(3) 0.04(3) 0.00(2) 0.01(2) 0.00(2) N1C 0.06(2) 0.03(2) 0.009(19) -0.002(16) -0.002(18) 0.003(18) C2C 0.03(2) 0.04(3) 0.07(4) 0.02(3) -0.03(3) -0.01(2) C3C 0.020(9) 0.020(9) 0.020(9) 0.000(3) 0.000(3) 0.000(3) N4C 0.012(13) 0.032(19) 0.02(2) -0.006(16) 0.006(15) 0.003(14) C5C 0.06(3) 0.03(2) 0.02(3) -0.01(2) 0.00(2) 0.01(2) C6C 0.08(3) 0.08(4) 0.01(3) 0.00(3) 0.00(3) 0.03(3) N1D 0.048(19) 0.016(16) 0.011(19) -0.001(15) 0.001(16) -0.005(15) C2D 0.017(8) 0.017(8) 0.017(8) 0.000(3) 0.000(3) 0.000(3) C3D 0.028(9) 0.028(9) 0.028(9) 0.000(3) 0.000(3) 0.000(3) N4D 0.019(14) 0.04(2) 0.03(2) 0.010(18) -0.012(17) -0.019(17) C5D 0.04(2) 0.03(2) 0.03(3) -0.02(2) 0.01(2) -0.01(2) C6D 0.031(10) 0.030(10) 0.030(10) 0.000(3) 0.000(3) 0.000(3) N1E 0.028(8) 0.028(9) 0.027(9) 0.000(3) 0.000(3) 0.000(3) C2E 0.023(9) 0.022(9) 0.022(9) 0.000(3) 0.000(3) 0.000(3) C3E 0.033(18) 0.015(18) 0.02(2) 0.004(16) 0.00(2) -0.001(17) N4E 0.017(13) 0.026(17) 0.021(19) 0.002(15) -0.004(15) -0.017(13) C5E 0.037(10) 0.037(11) 0.037(11) 0.000(3) 0.000(3) 0.000(3) C6E 0.036(11) 0.036(11) 0.036(11) 0.000(3) 0.000(3) 0.000(3) N1F 0.014(6) 0.022(8) 0.029(10) 0.004(7) -0.002(7) -0.003(6) C2F 0.014(6) 0.022(8) 0.029(10) 0.004(7) -0.002(7) -0.003(6) C3F 0.014(6) 0.022(8) 0.029(10) 0.004(7) -0.002(7) -0.003(6) N4F 0.014(6) 0.022(8) 0.029(10) 0.004(7) -0.002(7) -0.003(6) C5F 0.014(6) 0.022(8) 0.029(10) 0.004(7) -0.002(7) -0.003(6) C6F 0.014(6) 0.022(8) 0.029(10) 0.004(7) -0.002(7) -0.003(6) S1 0.020(4) 0.023(5) 0.022(6) -0.001(5) 0.000(4) -0.002(4) O11 0.024(14) 0.037(18) 0.07(3) 0.012(18) -0.029(16) -0.013(13) O12 0.038(15) 0.038(19) 0.04(2) 0.013(17) 0.021(15) 0.002(14) O13 0.046(16) 0.030(16) 0.024(19) -0.007(14) 0.017(14) 0.004(13) O14 0.054(17) 0.035(16) 0.024(18) -0.017(14) -0.021(15) 0.009(14) S2 0.033(6) 0.038(7) 0.028(8) 0.003(6) -0.003(5) 0.007(5) O21 0.047(17) 0.05(2) 0.019(19) -0.007(16) -0.012(15) -0.004(15) O22 0.049(17) 0.027(17) 0.06(3) 0.017(17) 0.024(18) 0.015(14) O23 0.07(2) 0.031(18) 0.03(2) 0.000(15) -0.005(17) -0.002(15) O24 0.10(2) 0.05(2) 0.05(2) -0.007(18) -0.01(2) 0.042(19) S3 0.035(4) 0.046(5) 0.035(6) 0.000(6) -0.009(5) 0.003(5) O31 0.035(4) 0.046(5) 0.035(6) 0.000(6) -0.009(5) 0.003(5) O32 0.035(4) 0.046(5) 0.035(6) 0.000(6) -0.009(5) 0.003(5) O33 0.035(4) 0.046(5) 0.035(6) 0.000(6) -0.009(5) 0.003(5) O34 0.035(4) 0.046(5) 0.035(6) 0.000(6) -0.009(5) 0.003(5) O35 0.035(4) 0.046(5) 0.035(6) 0.000(6) -0.009(5) 0.003(5) O36 0.035(4) 0.046(5) 0.035(6) 0.000(6) -0.009(5) 0.003(5) O37 0.035(4) 0.046(5) 0.035(6) 0.000(6) -0.009(5) 0.003(5) O38 0.035(4) 0.046(5) 0.035(6) 0.000(6) -0.009(5) 0.003(5) S4 0.067(5) 0.087(9) 0.105(11) -0.014(9) -0.024(8) -0.004(7) O41 0.067(5) 0.087(9) 0.105(11) -0.014(9) -0.024(8) -0.004(7) O42 0.067(5) 0.087(9) 0.105(11) -0.014(9) -0.024(8) -0.004(7) O43 0.067(5) 0.087(9) 0.105(11) -0.014(9) -0.024(8) -0.004(7) O44 0.067(5) 0.087(9) 0.105(11) -0.014(9) -0.024(8) -0.004(7) S5 0.065(9) 0.081(11) 0.102(14) 0.016(9) -0.001(8) 0.000(7) O51 0.065(9) 0.081(11) 0.102(14) 0.016(9) -0.001(8) 0.000(7) O52 0.065(9) 0.081(11) 0.102(14) 0.016(9) -0.001(8) 0.000(7) O53 0.065(9) 0.081(11) 0.102(14) 0.016(9) -0.001(8) 0.000(7) O54 0.065(9) 0.081(11) 0.102(14) 0.016(9) -0.001(8) 0.000(7) S6 0.126(8) 0.126(8) 0.126(8) 0.0001(9) -0.0001(9) 0.0000(9) O61 0.126(8) 0.126(8) 0.126(8) 0.0001(9) -0.0001(9) 0.0000(9) O62 0.126(8) 0.126(8) 0.126(8) 0.0001(9) -0.0001(9) 0.0000(9) O63 0.126(8) 0.126(8) 0.126(8) 0.0001(9) -0.0001(9) 0.0000(9) O64 0.126(8) 0.126(8) 0.126(8) 0.0001(9) -0.0001(9) 0.0000(9) S7 0.126(8) 0.126(8) 0.126(8) 0.0001(9) -0.0001(9) 0.0000(9) O71 0.126(8) 0.126(8) 0.126(8) 0.0001(9) -0.0001(9) 0.0000(9) O72 0.126(8) 0.126(8) 0.126(8) 0.0001(9) -0.0001(9) 0.0000(9) O73 0.126(8) 0.126(8) 0.126(8) 0.0001(9) -0.0001(9) 0.0000(9) O74 0.126(8) 0.126(8) 0.126(8) 0.0001(9) -0.0001(9) 0.0000(9) O1W 0.14(3) 0.09(3) 0.07(3) 0.00(3) 0.00(3) 0.06(3) O2W 0.09(3) 0.08(3) 0.24(6) -0.02(4) -0.01(4) 0.03(2) O3W 0.059(19) 0.06(2) 0.026(19) -0.022(16) 0.003(17) -0.011(16) O4W 0.063(17) 0.051(18) 0.021(17) 0.007(17) -0.006(14) 0.001(16) O5W 0.043(16) 0.05(2) 0.03(2) -0.007(17) -0.012(16) -0.008(15) O6W 0.026(13) 0.051(18) 0.035(19) -0.020(15) -0.007(14) 0.001(13) O7W 0.034(16) 0.08(3) 0.07(3) -0.03(2) 0.019(17) -0.022(16) O8W 0.07(2) 0.06(2) 0.10(3) 0.01(2) -0.05(2) -0.019(18) O9W 0.08(2) 0.08(3) 0.05(3) 0.02(2) -0.05(2) -0.04(2) O10W 0.08(2) 0.08(3) 0.13(4) 0.04(3) 0.03(3) 0.03(2) O11W 0.035(17) 0.14(4) 0.08(3) 0.00(3) -0.01(2) 0.00(2) O12W 0.22(5) 0.10(3) 0.07(3) 0.04(3) 0.00(4) -0.02(3) O13W 0.11(3) 0.13(4) 0.10(4) 0.04(3) -0.02(3) -0.03(3) O14W 0.095(13) 0.095(13) 0.095(13) 0.000(3) 0.001(3) 0.000(3) O15W 0.18(2) 0.18(2) 0.18(2) 0.000(3) 0.001(3) 0.001(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 N4F 1.99(3) . ? Pt1 N14 2.00(3) . ? Pt1 N11 2.01(3) . ? Pt1 N4A 2.03(3) . ? Pt2 N21 2.01(3) . ? Pt2 N24 2.03(3) . ? Pt2 N4C 2.04(3) . ? Pt2 N4B 2.06(3) . ? Pt3 N31 2.02(3) . ? Pt3 N34 2.03(3) . ? Pt3 N4E 2.04(3) . ? Pt3 N4D 2.06(3) . ? Cd1 O4A 2.18(3) . ? Cd1 O2A 2.21(2) . ? Cd1 O3A 2.22(3) . ? Cd1 O1A 2.25(3) . ? Cd1 N1A 2.32(3) . ? Cd1 N1B 2.43(3) . ? Cd2 O3B 2.28(3) . ? Cd2 O1B 2.30(3) . ? Cd2 N1D 2.37(3) . ? Cd2 N1E 2.40(3) 4_456 ? Cd2 N1C 2.40(3) . ? Cd2 O2B 2.42(4) . ? Cd2 N1F 2.45(3) 4_456 ? Cd3 O3C 2.23(2) . ? Cd3 O4C 2.24(3) . ? Cd3 O5C 2.26(3) . ? Cd3 O6C 2.27(3) . ? Cd3 O2C 2.28(2) . ? Cd3 O1C 2.29(2) . ? O1A H11A 0.8501 . ? O1A H12A 0.8497 . ? O2A H21A 0.8499 . ? O2A H22A 0.85 . ? O3A H31A 0.85 . ? O3A H32A 0.8501 . ? O4A H41A 0.8499 . ? O4A H42A 0.8501 . ? O1B H11B 0.85 . ? O1B H12B 0.8501 . ? O2B H21B 0.8499 . ? O2B H22B 0.85 . ? O3B H31B 0.8501 . ? O3B H32B 0.85 . ? O1C H11C 0.8502 . ? O1C H12C 0.85 . ? O2C H21C 0.85 . ? O2C H22C 0.85 . ? O3C H31C 0.8501 . ? O3C H32C 0.85 . ? O4C H41C 0.8499 . ? O4C H42C 0.8499 . ? O5C H51C 0.8501 . ? O5C H52C 0.85 . ? O6C H61C 0.8499 . ? O6C H62C 0.85 . ? N11 C12 1.45(5) . ? N11 H111 0.92 . ? N11 H112 0.92 . ? C12 C13 1.51(5) . ? C12 H121 0.99 . ? C12 H122 0.99 . ? C13 N14 1.52(4) . ? C13 H131 0.99 . ? C13 H132 0.99 . ? N14 H141 0.92 . ? N14 H142 0.92 . ? N21 C22 1.49(4) . ? N21 H211 0.92 . ? N21 H212 0.92 . ? C22 C23 1.39(6) . ? C22 H221 0.99 . ? C22 H222 0.99 . ? C23 N24 1.54(5) . ? C23 H231 0.99 . ? C23 H232 0.99 . ? N24 H241 0.92 . ? N24 H242 0.92 . ? N31 C32 1.49(4) . ? N31 H311 0.92 . ? N31 H312 0.92 . ? C32 C33 1.45(5) . ? C32 H321 0.99 . ? C32 H322 0.99 . ? C33 N34 1.49(4) . ? C33 H331 0.99 . ? C33 H332 0.99 . ? N34 H341 0.92 . ? N34 H342 0.92 . ? N1A C2A 1.31(4) . ? N1A C6A 1.33(4) . ? C2A C3A 1.36(5) . ? C2A C2B 1.52(5) . ? C3A N4A 1.33(4) . ? C3A H3AA 0.95 . ? N4A C5A 1.32(4) . ? C5A C6A 1.42(5) . ? C5A H5AA 0.95 . ? C6A H6AA 0.95 . ? N1B C2B 1.25(5) . ? N1B C6B 1.30(5) . ? C2B C3B 1.41(5) . ? C3B N4B 1.23(4) . ? C3B H3BA 0.95 . ? N4B C5B 1.35(5) . ? C5B C6B 1.40(5) . ? C5B H5BA 0.95 . ? C6B H6BA 0.95 . ? N1C C6C 1.30(5) . ? N1C C2C 1.37(5) . ? C2C C3C 1.38(6) . ? C2C C2D 1.47(5) . ? C3C N4C 1.26(4) . ? C3C H3CA 0.95 . ? N4C C5C 1.34(5) . ? C5C C6C 1.42(6) . ? C5C H5CA 0.95 . ? C6C H6CA 0.95 . ? N1D C6D 1.36(5) . ? N1D C2D 1.37(4) . ? C2D C3D 1.41(5) . ? C3D N4D 1.33(5) . ? C3D H3DA 0.95 . ? N4D C5D 1.29(5) . ? C5D C6D 1.37(5) . ? C5D H5DA 0.95 . ? C6D H6DA 0.95 . ? N1E C6E 1.29(5) . ? N1E C2E 1.36(5) . ? N1E Cd2 2.40(3) 4_556 ? C2E C3E 1.40(5) . ? C2E C2F 1.47(5) . ? C3E N4E 1.33(4) . ? C3E H3EA 0.95 . ? N4E C5E 1.32(5) . ? C5E C6E 1.40(5) . ? C5E H5EA 0.95 . ? C6E H6EA 0.95 . ? N1F C6F 1.28(4) . ? N1F C2F 1.35(4) . ? N1F Cd2 2.45(3) 4_556 ? C2F C3F 1.40(5) . ? C3F N4F 1.34(4) . ? C3F H3FA 0.95 . ? N4F C5F 1.32(4) . ? C5F C6F 1.42(5) . ? C5F H5FA 0.95 . ? C6F H6FA 0.95 . ? S1 O11 1.45(2) . ? S1 O14 1.46(3) . ? S1 O12 1.47(3) . ? S1 O13 1.53(3) . ? S2 O24 1.45(3) . ? S2 O22 1.47(3) . ? S2 O21 1.50(3) . ? S2 O23 1.50(3) . ? S3 O31 1.42(2) . ? S3 O37 1.45(2) . ? S3 O38 1.45(2) . ? S3 O33 1.48(2) . ? S3 O35 1.479(19) . ? S3 O32 1.485(19) . ? S3 O36 1.49(2) . ? S3 O34 1.493(19) . ? S4 O42 1.413(18) . ? S4 O43 1.427(18) . ? S4 O41 1.472(19) . ? S4 O44 1.561(19) . ? S5 O54 1.18(4) . ? S5 O53 1.32(4) . ? S5 O52 1.32(4) . ? S5 O51 1.41(4) . ? O52 O54 1.79(5) . ? S6 O61 1.43(2) . ? S6 O63 1.45(2) . ? S6 O64 1.49(2) . ? S6 O62 1.49(2) . ? S7 O73 1.45(2) . ? S7 O74 1.45(2) . ? S7 O72 1.49(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 N4F Pt1 N14 175.6(12) . . ? N4F Pt1 N11 91.9(11) . . ? N14 Pt1 N11 83.8(12) . . ? N4F Pt1 N4A 90.5(11) . . ? N14 Pt1 N4A 93.8(12) . . ? N11 Pt1 N4A 177.4(12) . . ? N21 Pt2 N24 84.9(12) . . ? N21 Pt2 N4C 177.1(13) . . ? N24 Pt2 N4C 92.4(11) . . ? N21 Pt2 N4B 93.2(12) . . ? N24 Pt2 N4B 176.7(12) . . ? N4C Pt2 N4B 89.4(11) . . ? N31 Pt3 N34 83.6(11) . . ? N31 Pt3 N4E 175.2(12) . . ? N34 Pt3 N4E 92.8(11) . . ? N31 Pt3 N4D 95.2(11) . . ? N34 Pt3 N4D 178.3(12) . . ? N4E Pt3 N4D 88.4(11) . . ? O4A Cd1 O2A 103.1(10) . . ? O4A Cd1 O3A 89.3(11) . . ? O2A Cd1 O3A 90.6(11) . . ? O4A Cd1 O1A 91.8(10) . . ? O2A Cd1 O1A 85.8(11) . . ? O3A Cd1 O1A 176.3(10) . . ? O4A Cd1 N1A 163.6(10) . . ? O2A Cd1 N1A 93.0(10) . . ? O3A Cd1 N1A 93.2(11) . . ? O1A Cd1 N1A 86.6(10) . . ? O4A Cd1 N1B 95.5(10) . . ? O2A Cd1 N1B 157.0(10) . . ? O3A Cd1 N1B 103.1(11) . . ? O1A Cd1 N1B 80.3(10) . . ? N1A Cd1 N1B 68.2(10) . . ? O3B Cd2 O1B 80.6(13) . . ? O3B Cd2 N1D 159.8(11) . . ? O1B Cd2 N1D 93.9(12) . . ? O3B Cd2 N1E 74.4(11) . 4_456 ? O1B Cd2 N1E 128.5(12) . 4_456 ? N1D Cd2 N1E 122.7(11) . 4_456 ? O3B Cd2 N1C 90.7(11) . . ? O1B Cd2 N1C 78.1(12) . . ? N1D Cd2 N1C 69.1(10) . . ? N1E Cd2 N1C 144.8(11) 4_456 . ? O3B Cd2 O2B 90.9(12) . . ? O1B Cd2 O2B 148.5(12) . . ? N1D Cd2 O2B 83.6(11) . . ? N1E Cd2 O2B 76.8(10) 4_456 . ? N1C Cd2 O2B 71.7(10) . . ? O3B Cd2 N1F 111.3(10) . 4_456 ? O1B Cd2 N1F 80.3(11) . 4_456 ? N1D Cd2 N1F 86.6(10) . 4_456 ? N1E Cd2 N1F 68.5(10) 4_456 4_456 ? N1C Cd2 N1F 146.0(10) . 4_456 ? O2B Cd2 N1F 130.6(10) . 4_456 ? O3C Cd3 O4C 93.4(10) . . ? O3C Cd3 O5C 90.2(10) . . ? O4C Cd3 O5C 175.7(11) . . ? O3C Cd3 O6C 168.8(10) . . ? O4C Cd3 O6C 83.3(11) . . ? O5C Cd3 O6C 93.6(11) . . ? O3C Cd3 O2C 89.9(9) . . ? O4C Cd3 O2C 92.6(11) . . ? O5C Cd3 O2C 85.1(10) . . ? O6C Cd3 O2C 101.0(10) . . ? O3C Cd3 O1C 82.0(9) . . ? O4C Cd3 O1C 94.6(11) . . ? O5C Cd3 O1C 88.2(10) . . ? O6C Cd3 O1C 87.6(10) . . ? O2C Cd3 O1C 169.4(9) . . ? Cd1 O1A H11A 148.6 . . ? Cd1 O1A H12A 103.3 . . ? H11A O1A H12A 107.7 . . ? Cd1 O2A H21A 128.8 . . ? Cd1 O2A H22A 119.6 . . ? H21A O2A H22A 107.7 . . ? Cd1 O3A H31A 130.6 . . ? Cd1 O3A H32A 121.6 . . ? H31A O3A H32A 107.7 . . ? Cd1 O4A H41A 132.6 . . ? Cd1 O4A H42A 117 . . ? H41A O4A H42A 107.7 . . ? Cd2 O1B H11B 130.9 . . ? Cd2 O1B H12B 119 . . ? H11B O1B H12B 107.7 . . ? Cd2 O2B H21B 136.5 . . ? Cd2 O2B H22B 113.9 . . ? H21B O2B H22B 107.7 . . ? Cd2 O3B H31B 133.4 . . ? Cd2 O3B H32B 111.6 . . ? H31B O3B H32B 107.7 . . ? Cd3 O1C H11C 159.9 . . ? Cd3 O1C H12C 88.4 . . ? H11C O1C H12C 107.7 . . ? Cd3 O2C H21C 128.9 . . ? Cd3 O2C H22C 122.1 . . ? H21C O2C H22C 107.7 . . ? Cd3 O3C H31C 143.9 . . ? Cd3 O3C H32C 99.5 . . ? H31C O3C H32C 107.7 . . ? Cd3 O4C H41C 141.8 . . ? Cd3 O4C H42C 110 . . ? H41C O4C H42C 107.7 . . ? Cd3 O5C H51C 125.9 . . ? Cd3 O5C H52C 122.2 . . ? H51C O5C H52C 107.7 . . ? Cd3 O6C H61C 117.2 . . ? Cd3 O6C H62C 135 . . ? H61C O6C H62C 107.7 . . ? C12 N11 Pt1 110(3) . . ? C12 N11 H111 109.7 . . ? Pt1 N11 H111 109.7 . . ? C12 N11 H112 109.7 . . ? Pt1 N11 H112 109.7 . . ? H111 N11 H112 108.2 . . ? N11 C12 C13 110(3) . . ? N11 C12 H121 109.6 . . ? C13 C12 H121 109.6 . . ? N11 C12 H122 109.6 . . ? C13 C12 H122 109.6 . . ? H121 C12 H122 108.1 . . ? C12 C13 N14 105(3) . . ? C12 C13 H131 110.8 . . ? N14 C13 H131 110.8 . . ? C12 C13 H132 110.8 . . ? N14 C13 H132 110.8 . . ? H131 C13 H132 108.9 . . ? C13 N14 Pt1 111(2) . . ? C13 N14 H141 109.5 . . ? Pt1 N14 H141 109.5 . . ? C13 N14 H142 109.5 . . ? Pt1 N14 H142 109.5 . . ? H141 N14 H142 108.1 . . ? C22 N21 Pt2 110(2) . . ? C22 N21 H211 109.7 . . ? Pt2 N21 H211 109.7 . . ? C22 N21 H212 109.7 . . ? Pt2 N21 H212 109.7 . . ? H211 N21 H212 108.2 . . ? C23 C22 N21 111(4) . . ? C23 C22 H221 109.5 . . ? N21 C22 H221 109.5 . . ? C23 C22 H222 109.5 . . ? N21 C22 H222 109.5 . . ? H221 C22 H222 108.1 . . ? C22 C23 N24 112(4) . . ? C22 C23 H231 109.1 . . ? N24 C23 H231 109.1 . . ? C22 C23 H232 109.1 . . ? N24 C23 H232 109.1 . . ? H231 C23 H232 107.8 . . ? C23 N24 Pt2 106(2) . . ? C23 N24 H241 110.5 . . ? Pt2 N24 H241 110.5 . . ? C23 N24 H242 110.5 . . ? Pt2 N24 H242 110.5 . . ? H241 N24 H242 108.7 . . ? C32 N31 Pt3 108(2) . . ? C32 N31 H311 110 . . ? Pt3 N31 H311 110 . . ? C32 N31 H312 110 . . ? Pt3 N31 H312 110 . . ? H311 N31 H312 108.4 . . ? C33 C32 N31 110(3) . . ? C33 C32 H321 109.6 . . ? N31 C32 H321 109.6 . . ? C33 C32 H322 109.6 . . ? N31 C32 H322 109.6 . . ? H321 C32 H322 108.1 . . ? C32 C33 N34 107(3) . . ? C32 C33 H331 110.3 . . ? N34 C33 H331 110.3 . . ? C32 C33 H332 110.3 . . ? N34 C33 H332 110.3 . . ? H331 C33 H332 108.6 . . ? C33 N34 Pt3 109(2) . . ? C33 N34 H341 109.9 . . ? Pt3 N34 H341 109.9 . . ? C33 N34 H342 109.9 . . ? Pt3 N34 H342 109.9 . . ? H341 N34 H342 108.3 . . ? C2A N1A C6A 115(3) . . ? C2A N1A Cd1 121(3) . . ? C6A N1A Cd1 123(2) . . ? N1A C2A C3A 123(3) . . ? N1A C2A C2B 114(3) . . ? C3A C2A C2B 122(3) . . ? N4A C3A C2A 122(3) . . ? N4A C3A H3AA 119.1 . . ? C2A C3A H3AA 119.1 . . ? C5A N4A C3A 118(3) . . ? C5A N4A Pt1 120(2) . . ? C3A N4A Pt1 121(2) . . ? N4A C5A C6A 119(3) . . ? N4A C5A H5AA 120.7 . . ? C6A C5A H5AA 120.7 . . ? N1A C6A C5A 123(3) . . ? N1A C6A H6AA 118.6 . . ? C5A C6A H6AA 118.6 . . ? C2B N1B C6B 119(3) . . ? C2B N1B Cd1 117(2) . . ? C6B N1B Cd1 124(3) . . ? N1B C2B C3B 119(4) . . ? N1B C2B C2A 119(3) . . ? C3B C2B C2A 122(4) . . ? N4B C3B C2B 123(4) . . ? N4B C3B H3BA 118.4 . . ? C2B C3B H3BA 118.4 . . ? C3B N4B C5B 120(4) . . ? C3B N4B Pt2 121(3) . . ? C5B N4B Pt2 120(3) . . ? N4B C5B C6B 115(4) . . ? N4B C5B H5BA 122.6 . . ? C6B C5B H5BA 122.6 . . ? N1B C6B C5B 124(4) . . ? N1B C6B H6BA 118 . . ? C5B C6B H6BA 118 . . ? C6C N1C C2C 120(4) . . ? C6C N1C Cd2 119(3) . . ? C2C N1C Cd2 118(3) . . ? N1C C2C C3C 116(4) . . ? N1C C2C C2D 115(4) . . ? C3C C2C C2D 128(4) . . ? N4C C3C C2C 124(4) . . ? N4C C3C H3CA 117.9 . . ? C2C C3C H3CA 117.9 . . ? C3C N4C C5C 120(3) . . ? C3C N4C Pt2 124(3) . . ? C5C N4C Pt2 116(3) . . ? N4C C5C C6C 118(4) . . ? N4C C5C H5CA 120.8 . . ? C6C C5C H5CA 120.8 . . ? N1C C6C C5C 120(5) . . ? N1C C6C H6CA 120.1 . . ? C5C C6C H6CA 120.1 . . ? C6D N1D C2D 115(3) . . ? C6D N1D Cd2 126(3) . . ? C2D N1D Cd2 118(2) . . ? N1D C2D C3D 122(4) . . ? N1D C2D C2C 118(4) . . ? C3D C2D C2C 120(4) . . ? N4D C3D C2D 120(4) . . ? N4D C3D H3DA 120.2 . . ? C2D C3D H3DA 120.2 . . ? C5D N4D C3D 119(4) . . ? C5D N4D Pt3 120(3) . . ? C3D N4D Pt3 122(3) . . ? N4D C5D C6D 124(4) . . ? N4D C5D H5DA 118.1 . . ? C6D C5D H5DA 118.1 . . ? N1D C6D C5D 121(4) . . ? N1D C6D H6DA 119.6 . . ? C5D C6D H6DA 119.6 . . ? C6E N1E C2E 118(3) . . ? C6E N1E Cd2 123(3) . 4_556 ? C2E N1E Cd2 118(2) . 4_556 ? N1E C2E C3E 119(3) . . ? N1E C2E C2F 118(3) . . ? C3E C2E C2F 122(4) . . ? N4E C3E C2E 119(3) . . ? N4E C3E H3EA 120.3 . . ? C2E C3E H3EA 120.3 . . ? C5E N4E C3E 122(3) . . ? C5E N4E Pt3 117(3) . . ? C3E N4E Pt3 121(2) . . ? N4E C5E C6E 117(4) . . ? N4E C5E H5EA 121.4 . . ? C6E C5E H5EA 121.4 . . ? N1E C6E C5E 124(4) . . ? N1E C6E H6EA 118 . . ? C5E C6E H6EA 118 . . ? C6F N1F C2F 117(3) . . ? C6F N1F Cd2 125(2) . 4_556 ? C2F N1F Cd2 117(2) . 4_556 ? N1F C2F C3F 122(3) . . ? N1F C2F C2E 117(3) . . ? C3F C2F C2E 121(3) . . ? N4F C3F C2F 120(3) . . ? N4F C3F H3FA 120 . . ? C2F C3F H3FA 120 . . ? C5F N4F C3F 117(3) . . ? C5F N4F Pt1 125(2) . . ? C3F N4F Pt1 118(2) . . ? N4F C5F C6F 121(3) . . ? N4F C5F H5FA 119.4 . . ? C6F C5F H5FA 119.4 . . ? N1F C6F C5F 122(3) . . ? N1F C6F H6FA 119.1 . . ? C5F C6F H6FA 119.1 . . ? O11 S1 O14 111.9(17) . . ? O11 S1 O12 110.1(18) . . ? O14 S1 O12 107.9(16) . . ? O11 S1 O13 108.2(16) . . ? O14 S1 O13 108.4(16) . . ? O12 S1 O13 110.4(16) . . ? O24 S2 O22 108.4(19) . . ? O24 S2 O21 112.5(19) . . ? O22 S2 O21 108.1(17) . . ? O24 S2 O23 110.1(18) . . ? O22 S2 O23 108.7(19) . . ? O21 S2 O23 109.0(17) . . ? O37 S3 O38 112.8(18) . . ? O31 S3 O33 113.8(18) . . ? O37 S3 O35 110.3(18) . . ? O38 S3 O35 109.1(17) . . ? O31 S3 O32 111.5(17) . . ? O33 S3 O32 106.0(17) . . ? O37 S3 O36 109.3(17) . . ? O38 S3 O36 107.5(17) . . ? O35 S3 O36 107.6(17) . . ? O33 S3 O34 106.6(17) . . ? O32 S3 O34 107.4(17) . . ? O42 S4 O43 116.8(16) . . ? O42 S4 O41 111.5(16) . . ? O43 S4 O41 112.3(16) . . ? O42 S4 O44 110.2(16) . . ? O43 S4 O44 105.2(16) . . ? O41 S4 O44 99.2(15) . . ? O54 S5 O53 101(3) . . ? O54 S5 O52 91(3) . . ? O53 S5 O52 126(3) . . ? O54 S5 O51 105(3) . . ? O53 S5 O51 115(3) . . ? O52 S5 O51 112(2) . . ? O61 S6 O63 113(2) . . ? O61 S6 O64 109(2) . . ? O63 S6 O64 109(2) . . ? O61 S6 O62 109(2) . . ? O63 S6 O62 109(2) . . ? O64 S6 O62 107(2) . . ? O73 S7 O74 112(2) . . ? O73 S7 O72 109(2) . . ? O74 S7 O72 108(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 N4F Pt1 N11 C12 164(2) . . . . ? N14 Pt1 N11 C12 -15(2) . . . . ? Pt1 N11 C12 C13 40(3) . . . . ? N11 C12 C13 N14 -50(4) . . . . ? C12 C13 N14 Pt1 36(3) . . . . ? N11 Pt1 N14 C13 -13(2) . . . . ? N4A Pt1 N14 C13 168(2) . . . . ? N24 Pt2 N21 C22 10(3) . . . . ? N4B Pt2 N21 C22 -173(3) . . . . ? Pt2 N21 C22 C23 -33(4) . . . . ? N21 C22 C23 N24 45(5) . . . . ? C22 C23 N24 Pt2 -35(4) . . . . ? N21 Pt2 N24 C23 12(3) . . . . ? N4C Pt2 N24 C23 -167(3) . . . . ? N34 Pt3 N31 C32 10(2) . . . . ? N4D Pt3 N31 C32 -169(2) . . . . ? Pt3 N31 C32 C33 -37(4) . . . . ? N31 C32 C33 N34 52(4) . . . . ? C32 C33 N34 Pt3 -41(3) . . . . ? N31 Pt3 N34 C33 17(2) . . . . ? N4E Pt3 N34 C33 -166(2) . . . . ? O4A Cd1 N1A C2A 12(5) . . . . ? O2A Cd1 N1A C2A -159(3) . . . . ? O3A Cd1 N1A C2A 111(3) . . . . ? O1A Cd1 N1A C2A -73(3) . . . . ? N1B Cd1 N1A C2A 8(3) . . . . ? O4A Cd1 N1A C6A -179(3) . . . . ? O2A Cd1 N1A C6A 10(3) . . . . ? O3A Cd1 N1A C6A -80(3) . . . . ? O1A Cd1 N1A C6A 96(3) . . . . ? N1B Cd1 N1A C6A 177(3) . . . . ? C6A N1A C2A C3A -3(6) . . . . ? Cd1 N1A C2A C3A 167(3) . . . . ? C6A N1A C2A C2B -177(3) . . . . ? Cd1 N1A C2A C2B -8(4) . . . . ? N1A C2A C3A N4A 3(6) . . . . ? C2B C2A C3A N4A 177(3) . . . . ? C2A C3A N4A C5A -4(6) . . . . ? C2A C3A N4A Pt1 -178(3) . . . . ? N4F Pt1 N4A C5A 83(3) . . . . ? N14 Pt1 N4A C5A -98(3) . . . . ? N4F Pt1 N4A C3A -103(3) . . . . ? N14 Pt1 N4A C3A 76(3) . . . . ? C3A N4A C5A C6A 5(5) . . . . ? Pt1 N4A C5A C6A 179(3) . . . . ? C2A N1A C6A C5A 4(5) . . . . ? Cd1 N1A C6A C5A -166(3) . . . . ? N4A C5A C6A N1A -5(6) . . . . ? O4A Cd1 N1B C2B 174(3) . . . . ? O2A Cd1 N1B C2B 30(5) . . . . ? O3A Cd1 N1B C2B -96(3) . . . . ? O1A Cd1 N1B C2B 83(3) . . . . ? N1A Cd1 N1B C2B -7(3) . . . . ? O4A Cd1 N1B C6B 0(3) . . . . ? O2A Cd1 N1B C6B -144(3) . . . . ? O3A Cd1 N1B C6B 91(3) . . . . ? O1A Cd1 N1B C6B -91(3) . . . . ? N1A Cd1 N1B C6B 179(3) . . . . ? C6B N1B C2B C3B -1(6) . . . . ? Cd1 N1B C2B C3B -175(3) . . . . ? C6B N1B C2B C2A -179(3) . . . . ? Cd1 N1B C2B C2A 6(5) . . . . ? N1A C2A C2B N1B 0(5) . . . . ? C3A C2A C2B N1B -175(4) . . . . ? N1A C2A C2B C3B -178(3) . . . . ? C3A C2A C2B C3B 7(6) . . . . ? N1B C2B C3B N4B 3(6) . . . . ? C2A C2B C3B N4B -178(4) . . . . ? C2B C3B N4B C5B -2(6) . . . . ? C2B C3B N4B Pt2 179(3) . . . . ? N21 Pt2 N4B C3B -93(3) . . . . ? N4C Pt2 N4B C3B 86(3) . . . . ? N21 Pt2 N4B C5B 88(3) . . . . ? N4C Pt2 N4B C5B -93(3) . . . . ? C3B N4B C5B C6B -1(6) . . . . ? Pt2 N4B C5B C6B 178(3) . . . . ? C2B N1B C6B C5B -2(6) . . . . ? Cd1 N1B C6B C5B 172(3) . . . . ? N4B C5B C6B N1B 3(6) . . . . ? O3B Cd2 N1C C6C -11(4) . . . . ? O1B Cd2 N1C C6C -91(4) . . . . ? N1D Cd2 N1C C6C 170(4) . . . . ? N1E Cd2 N1C C6C 52(4) 4_456 . . . ? O2B Cd2 N1C C6C 80(4) . . . . ? N1F Cd2 N1C C6C -143(3) 4_456 . . . ? O3B Cd2 N1C C2C -176(3) . . . . ? O1B Cd2 N1C C2C 103(3) . . . . ? N1D Cd2 N1C C2C 4(3) . . . . ? N1E Cd2 N1C C2C -113(3) 4_456 . . . ? O2B Cd2 N1C C2C -86(3) . . . . ? N1F Cd2 N1C C2C 52(4) 4_456 . . . ? C6C N1C C2C C3C 12(6) . . . . ? Cd2 N1C C2C C3C 177(2) . . . . ? C6C N1C C2C C2D -175(4) . . . . ? Cd2 N1C C2C C2D -9(5) . . . . ? N1C C2C C3C N4C -6(6) . . . . ? C2D C2C C3C N4C -179(4) . . . . ? C2C C3C N4C C5C -1(6) . . . . ? C2C C3C N4C Pt2 179(3) . . . . ? N24 Pt2 N4C C3C 66(3) . . . . ? N4B Pt2 N4C C3C -111(3) . . . . ? N24 Pt2 N4C C5C -114(3) . . . . ? N4B Pt2 N4C C5C 69(3) . . . . ? C3C N4C C5C C6C 3(6) . . . . ? Pt2 N4C C5C C6C -177(3) . . . . ? C2C N1C C6C C5C -10(7) . . . . ? Cd2 N1C C6C C5C -175(3) . . . . ? N4C C5C C6C N1C 3(7) . . . . ? O3B Cd2 N1D C6D 169(3) . . . . ? O1B Cd2 N1D C6D 96(3) . . . . ? N1E Cd2 N1D C6D -46(3) 4_456 . . . ? N1C Cd2 N1D C6D 172(3) . . . . ? O2B Cd2 N1D C6D -115(3) . . . . ? N1F Cd2 N1D C6D 16(3) 4_456 . . . ? O3B Cd2 N1D C2D -1(5) . . . . ? O1B Cd2 N1D C2D -74(3) . . . . ? N1E Cd2 N1D C2D 144(2) 4_456 . . . ? N1C Cd2 N1D C2D 1(2) . . . . ? O2B Cd2 N1D C2D 74(2) . . . . ? N1F Cd2 N1D C2D -154(2) 4_456 . . . ? C6D N1D C2D C3D 10(5) . . . . ? Cd2 N1D C2D C3D -179(3) . . . . ? C6D N1D C2D C2C -178(3) . . . . ? Cd2 N1D C2D C2C -7(4) . . . . ? N1C C2C C2D N1D 11(5) . . . . ? C3C C2C C2D N1D -177(3) . . . . ? N1C C2C C2D C3D -177(3) . . . . ? C3C C2C C2D C3D -5(6) . . . . ? N1D C2D C3D N4D -8(5) . . . . ? C2C C2D C3D N4D 180(3) . . . . ? C2D C3D N4D C5D 4(5) . . . . ? C2D C3D N4D Pt3 -173(2) . . . . ? N31 Pt3 N4D C5D 105(3) . . . . ? N4E Pt3 N4D C5D -72(3) . . . . ? N31 Pt3 N4D C3D -78(3) . . . . ? N4E Pt3 N4D C3D 105(3) . . . . ? C3D N4D C5D C6D -2(6) . . . . ? Pt3 N4D C5D C6D 174(3) . . . . ? C2D N1D C6D C5D -8(5) . . . . ? Cd2 N1D C6D C5D -179(2) . . . . ? N4D C5D C6D N1D 5(6) . . . . ? C6E N1E C2E C3E -2(5) . . . . ? Cd2 N1E C2E C3E -171(2) 4_556 . . . ? C6E N1E C2E C2F -173(3) . . . . ? Cd2 N1E C2E C2F 18(4) 4_556 . . . ? N1E C2E C3E N4E 4(5) . . . . ? C2F C2E C3E N4E 175(3) . . . . ? C2E C3E N4E C5E -3(5) . . . . ? C2E C3E N4E Pt3 176(2) . . . . ? N34 Pt3 N4E C5E -82(3) . . . . ? N4D Pt3 N4E C5E 97(3) . . . . ? N34 Pt3 N4E C3E 99(3) . . . . ? N4D Pt3 N4E C3E -82(3) . . . . ? C3E N4E C5E C6E 1(6) . . . . ? Pt3 N4E C5E C6E -179(3) . . . . ? C2E N1E C6E C5E -1(6) . . . . ? Cd2 N1E C6E C5E 168(3) 4_556 . . . ? N4E C5E C6E N1E 1(6) . . . . ? C6F N1F C2F C3F -2(5) . . . . ? Cd2 N1F C2F C3F -172(3) 4_556 . . . ? C6F N1F C2F C2E 180(3) . . . . ? Cd2 N1F C2F C2E 9(4) 4_556 . . . ? N1E C2E C2F N1F -18(5) . . . . ? C3E C2E C2F N1F 171(3) . . . . ? N1E C2E C2F C3F 164(3) . . . . ? C3E C2E C2F C3F -7(6) . . . . ? N1F C2F C3F N4F 5(6) . . . . ? C2E C2F C3F N4F -177(3) . . . . ? C2F C3F N4F C5F -6(5) . . . . ? C2F C3F N4F Pt1 174(3) . . . . ? N11 Pt1 N4F C5F 111(3) . . . . ? N4A Pt1 N4F C5F -69(3) . . . . ? N11 Pt1 N4F C3F -69(3) . . . . ? N4A Pt1 N4F C3F 110(3) . . . . ? C3F N4F C5F C6F 4(5) . . . . ? Pt1 N4F C5F C6F -176(2) . . . . ? C2F N1F C6F C5F 0(5) . . . . ? Cd2 N1F C6F C5F 169(3) 4_556 . . . ? N4F C5F C6F N1F -1(6) . . . . ? O53 S5 O52 O54 105(4) . . . . ? O51 S5 O52 O54 -107(4) . . . . ? O53 S5 O54 O52 -127(3) . . . . ? O51 S5 O54 O52 113(3) . . . . ? # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ # END of CIF _database_code_depnum_ccdc_archive 'CCDC 944035' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _audit_creation_date 2013-08-09T16:10:13-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C24 H36 Ag N18 Pt3, 3(Si F6), B F4, 7(H2 O)' _chemical_formula_sum 'C96 H200 Ag4 B4 F88 N72 O28 Pt12 Si12' _chemical_formula_weight 7636.16 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/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 16.0402(7) _cell_length_b 18.9585(8) _cell_length_c 20.3367(9) _cell_angle_alpha 90 _cell_angle_beta 105.888(4) _cell_angle_gamma 90 _cell_volume 5948.1(4) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 13070 _cell_measurement_theta_min 2.3365 _cell_measurement_theta_max 29.1214 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description blocks _exptl_crystal_colour yellow _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 2.132 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3608 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 7.54 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_absorpt_correction_T_min 0.314 _exptl_absorpt_correction_T_max 0.323 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0341 _diffrn_reflns_av_unetI/netI 0.0918 _diffrn_reflns_number 37215 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 29.22 _diffrn_reflns_theta_full 25 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.844 _reflns_number_total 13612 _reflns_number_gt 7688 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'POV-Ray for Windows (version 3.6)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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. High intense residual peaks are near the Pt atoms. Several anions and water molecules were refined under thermally and positionally restrained conditions (DFIX, SIMU, ISOR, and/or DELU commands). ; _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^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 13612 _refine_ls_number_parameters 736 _refine_ls_number_restraints 56 _refine_ls_R_factor_all 0.1198 _refine_ls_R_factor_gt 0.0732 _refine_ls_wR_factor_ref 0.209 _refine_ls_wR_factor_gt 0.1953 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 5.069 _refine_diff_density_min -4.962 _refine_diff_density_rms 0.26 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 0.24812(3) 0.34928(3) 0.46533(3) 0.04152(16) Uani 1 1 d . . . Pt2 Pt 0.26759(6) 0.46716(4) 0.10047(3) 0.0906(3) Uani 1 1 d . . . Pt3 Pt 0.05689(3) 0.71264(3) 0.31758(3) 0.05091(19) Uani 1 1 d . . . Ag1 Ag 0.63211(7) 0.33043(7) 0.35331(5) 0.0549(3) Uani 1 1 d . . . N1 N 0.1395(7) 0.3316(7) 0.4980(7) 0.064(4) Uani 1 1 d . . . H11 H 0.1162 0.289 0.4823 0.095 Uiso 1 1 calc R . . H12 H 0.0999 0.3662 0.4817 0.095 Uiso 1 1 calc R . . H13 H 0.1542 0.3318 0.5445 0.095 Uiso 1 1 calc R . . N2 N 0.2254(8) 0.2613(7) 0.4099(7) 0.070(4) Uani 1 1 d . . . H21 H 0.2453 0.2665 0.3723 0.104 Uiso 1 1 calc R . . H22 H 0.1674 0.2527 0.3965 0.104 Uiso 1 1 calc R . . H23 H 0.2532 0.2245 0.4354 0.104 Uiso 1 1 calc R . . N3 N 0.2377(12) 0.3673(8) 0.0720(9) 0.126(8) Uani 1 1 d . . . H31 H 0.2649 0.3546 0.04 0.189 Uiso 1 1 calc R . . H32 H 0.1794 0.3633 0.054 0.189 Uiso 1 1 calc R . . H33 H 0.2552 0.3385 0.109 0.189 Uiso 1 1 calc R . . N4 N 0.1652(14) 0.5047(9) 0.0246(10) 0.160(11) Uani 1 1 d . . . H41 H 0.1822 0.5435 0.0052 0.239 Uiso 1 1 calc R . . H42 H 0.1211 0.5166 0.0426 0.239 Uiso 1 1 calc R . . H43 H 0.1468 0.4708 -0.0078 0.239 Uiso 1 1 calc R . . N5 N -0.0413(10) 0.7216(11) 0.2305(8) 0.122(8) Uani 1 1 d . . . H51 H -0.0238 0.7486 0.1998 0.184 Uiso 1 1 calc R . . H52 H -0.0879 0.7422 0.2402 0.184 Uiso 1 1 calc R . . H53 H -0.0564 0.678 0.2124 0.184 Uiso 1 1 calc R . . N6 N -0.0278(8) 0.6829(8) 0.3712(6) 0.070(4) Uani 1 1 d . . . H61 H -0.0037 0.6911 0.4165 0.105 Uiso 1 1 calc R . . H62 H -0.0399 0.6361 0.3644 0.105 Uiso 1 1 calc R . . H63 H -0.0777 0.7082 0.3565 0.105 Uiso 1 1 calc R . . N1A N 0.5117(7) 0.3724(8) 0.4016(5) 0.064(4) Uani 1 1 d . . . C2A C 0.4352(7) 0.3822(7) 0.3551(6) 0.041(3) Uani 1 1 d . . . C3A C 0.3592(7) 0.3774(6) 0.3738(6) 0.035(3) Uani 1 1 d . . . H3A H 0.3059 0.3832 0.3395 0.042 Uiso 1 1 calc R . . N4A N 0.3570(6) 0.3650(6) 0.4373(5) 0.037(2) Uani 1 1 d . . . C5A C 0.4329(8) 0.3586(9) 0.4863(7) 0.059(4) Uani 1 1 d . . . H5A H 0.4336 0.3499 0.5324 0.071 Uiso 1 1 calc R . . C6A C 0.5091(10) 0.3649(13) 0.4682(7) 0.095(7) Uani 1 1 d . . . H6A H 0.5622 0.3639 0.5032 0.114 Uiso 1 1 calc R . . N1B N 0.5097(7) 0.3732(6) 0.2693(5) 0.045(3) Uani 1 1 d . . . C2B C 0.4382(8) 0.3924(6) 0.2847(6) 0.040(3) Uani 1 1 d . . . C3B C 0.3684(8) 0.4227(7) 0.2347(6) 0.046(3) Uani 1 1 d . . . H3B H 0.3189 0.4383 0.2476 0.055 Uiso 1 1 calc R . . N4B N 0.3701(8) 0.4297(6) 0.1723(5) 0.055(3) Uani 1 1 d . . . C5B C 0.4418(11) 0.4099(9) 0.1564(7) 0.069(5) Uani 1 1 d . . . H5B H 0.4448 0.4136 0.1105 0.083 Uiso 1 1 calc R . . C6B C 0.5121(10) 0.3842(10) 0.2065(7) 0.069(5) Uani 1 1 d . . . H6B H 0.5641 0.3741 0.1946 0.083 Uiso 1 1 calc R . . N1C N 0.3668(9) 0.7009(7) 0.1629(6) 0.062(4) Uani 1 1 d . . . C2C C 0.2921(10) 0.6780(8) 0.1738(7) 0.047(3) Uani 1 1 d . . . C3C C 0.2647(10) 0.6087(7) 0.1570(6) 0.050(3) Uani 1 1 d . . . H3C H 0.2129 0.5926 0.166 0.06 Uiso 1 1 calc R . . N4C N 0.3097(11) 0.5645(7) 0.1283(6) 0.072(4) Uani 1 1 d . . . C5C C 0.3807(15) 0.5877(12) 0.1168(9) 0.089(7) Uani 1 1 d . . . H5C H 0.4136 0.5573 0.0963 0.107 Uiso 1 1 calc R . . C6C C 0.4103(14) 0.6592(10) 0.1347(11) 0.086(6) Uani 1 1 d . . . H6C H 0.4621 0.6753 0.1257 0.103 Uiso 1 1 calc R . . N1D N 0.2573(9) 0.7945(6) 0.2001(7) 0.061(3) Uani 1 1 d . . . C2D C 0.2453(8) 0.7273(7) 0.2068(7) 0.042(3) Uani 1 1 d . . . C3D C 0.1871(9) 0.7058(8) 0.2420(6) 0.046(3) Uani 1 1 d . . . H3D H 0.18 0.6565 0.2473 0.056 Uiso 1 1 calc R . . N4D N 0.1424(7) 0.7476(6) 0.2679(5) 0.044(3) Uani 1 1 d . . . C5D C 0.1532(13) 0.8145(8) 0.2592(9) 0.072(5) Uani 1 1 d . . . H5D H 0.1198 0.8476 0.2762 0.087 Uiso 1 1 calc R . . C6D C 0.2088(13) 0.8377(9) 0.2276(11) 0.086(6) Uani 1 1 d . . . H6D H 0.2154 0.8872 0.2238 0.103 Uiso 1 1 calc R . . N1E N 0.2799(7) 0.6882(6) 0.5251(5) 0.050(3) Uani 1 1 d . . . C2E C 0.2365(8) 0.6320(7) 0.4951(7) 0.043(3) Uani 1 1 d . . . C3E C 0.1713(8) 0.6402(7) 0.4337(6) 0.038(3) Uani 1 1 d . . . H3E H 0.1397 0.5998 0.413 0.046 Uiso 1 1 calc R . . N4E N 0.1524(7) 0.7016(6) 0.4037(5) 0.040(2) Uani 1 1 d . . . C5E C 0.1963(9) 0.7571(8) 0.4342(7) 0.049(3) Uani 1 1 d . . . H5E H 0.1834 0.8026 0.4143 0.059 Uiso 1 1 calc R . . C6E C 0.2609(9) 0.7495(8) 0.4950(8) 0.060(4) Uani 1 1 d . . . H6E H 0.2924 0.79 0.5154 0.072 Uiso 1 1 calc R . . N1F N 0.2945(7) 0.5637(7) 0.5946(5) 0.050(3) Uani 1 1 d . . . C2F C 0.2596(7) 0.5626(7) 0.5289(6) 0.034(3) Uani 1 1 d . . . C3F C 0.2469(8) 0.5014(8) 0.4900(7) 0.046(3) Uani 1 1 d . . . H3F H 0.2242 0.5038 0.4417 0.055 Uiso 1 1 calc R . . N4F N 0.2668(6) 0.4388(6) 0.5211(5) 0.040(2) Uani 1 1 d . . . C5F C 0.2986(10) 0.4384(9) 0.5872(8) 0.061(4) Uani 1 1 d . . . H5F H 0.3137 0.3948 0.6104 0.074 Uiso 1 1 calc R . . C6F C 0.3101(12) 0.4969(10) 0.6218(8) 0.072(5) Uani 1 1 d . . . H6F H 0.3311 0.4933 0.6701 0.086 Uiso 1 1 calc R . . Si1 Si -0.2708(3) 0.7244(3) 0.2785(3) 0.0714(14) Uani 1 1 d . . . F11 F -0.3354(8) 0.7723(6) 0.3070(7) 0.113(4) Uani 1 1 d . . . F12 F -0.3233(10) 0.7433(8) 0.1971(7) 0.137(5) Uani 1 1 d . . . F13 F -0.2024(8) 0.6783(8) 0.2487(6) 0.117(4) Uani 1 1 d . . . F14 F -0.3310(9) 0.6531(7) 0.2750(9) 0.136(5) Uani 1 1 d . . . F15 F -0.2175(8) 0.7035(10) 0.3587(6) 0.154(7) Uani 1 1 d . . . F16 F -0.2048(15) 0.7913(11) 0.2812(9) 0.215(11) Uani 1 1 d . . . Si2 Si 0.0204(7) 0.8257(6) 0.5358(6) 0.0760(12) Uani 0.5 1 d P A 1 F21 F 0.1137(12) 0.8573(10) 0.5233(10) 0.0760(12) Uani 0.5 1 d P A 1 F22 F -0.0785(12) 0.8005(11) 0.5432(10) 0.0760(12) Uani 0.5 1 d P A 1 F23 F 0.0053(13) 0.9072(12) 0.5554(10) 0.0760(12) Uani 0.5 1 d P A 1 F24 F 0.0429(11) 0.7417(11) 0.5074(10) 0.0760(12) Uani 0.5 1 d P A 1 F25 F 0.0617(11) 0.8029(11) 0.6118(10) 0.0760(12) Uani 0.5 1 d P A 1 F26 F -0.0273(12) 0.8556(10) 0.4552(10) 0.0760(12) Uani 0.5 1 d P A 1 Si3 Si -0.0223(7) 0.8610(6) 0.5753(6) 0.0760(12) Uani 0.5 1 d P B 2 F31 F -0.0324(12) 0.9394(11) 0.5466(10) 0.0760(12) Uani 0.5 1 d P B 2 F32 F 0.0769(13) 0.8530(10) 0.5590(11) 0.0760(12) Uani 0.5 1 d P B 2 F33 F -0.0727(12) 0.8341(11) 0.4984(10) 0.0760(12) Uani 0.5 1 d P B 2 F34 F 0.0248(11) 0.8899(10) 0.6578(10) 0.0760(12) Uani 0.5 1 d P B 2 F35 F -0.0169(12) 0.7766(10) 0.6032(10) 0.0760(12) Uani 0.5 1 d P B 2 F36 F -0.1221(12) 0.8644(10) 0.5836(10) 0.0760(12) Uani 0.5 1 d P B 2 Si4 Si -0.0221(10) 0.4905(8) 0.4573(9) 0.247(4) Uani 1 1 d D C -1 F41 F 0.0058(17) 0.5773(10) 0.4771(16) 0.247(4) Uani 1 1 d D C -1 F42 F 0.0712(14) 0.4591(14) 0.4989(15) 0.247(4) Uani 1 1 d D C -1 F43 F -0.0579(13) 0.4109(12) 0.4132(14) 0.247(4) Uani 1 1 d D C -1 F44 F 0.0339(16) 0.4948(13) 0.3996(14) 0.247(4) Uani 1 1 d D C -1 F45 F -0.1163(13) 0.5181(13) 0.4106(13) 0.247(4) Uani 1 1 d D C -1 F46 F -0.0824(17) 0.4500(13) 0.5003(15) 0.247(4) Uani 1 1 d D C -1 B5 B 0.3483(12) 0.5727(10) 0.3510(8) 0.117(3) Uani 0.5 1 d PD D 1 F51 F 0.3275(17) 0.6415(10) 0.3736(14) 0.117(3) Uani 0.5 1 d PD D 1 F52 F 0.4076(13) 0.5361(13) 0.4076(9) 0.117(3) Uani 0.5 1 d PD D 1 F53 F 0.3897(15) 0.5820(12) 0.2962(10) 0.117(3) Uani 0.5 1 d PD D 1 F54 F 0.2696(12) 0.5317(11) 0.3266(11) 0.117(3) Uani 0.5 1 d PD D 1 B6 B 0.3689(12) 0.5778(10) 0.3614(9) 0.117(3) Uani 0.5 1 d PD E 2 F61 F 0.3393(17) 0.6449(11) 0.3814(14) 0.117(3) Uani 0.5 1 d PD E 2 F62 F 0.3600(15) 0.5234(12) 0.4092(10) 0.117(3) Uani 0.5 1 d PD E 2 F63 F 0.4602(11) 0.5839(12) 0.3632(11) 0.117(3) Uani 0.5 1 d PD E 2 F64 F 0.3175(14) 0.5600(12) 0.2930(8) 0.117(3) Uani 0.5 1 d PD E 2 O1W O -0.0556(13) 0.8576(12) 0.1693(10) 0.127(8) Uani 0.75 1 d P . . O2W O -0.4583(13) 0.7021(14) 0.3616(10) 0.132(9) Uani 0.75 1 d P . . O3W O 0.0624(15) 0.9041(12) 0.3601(13) 0.140(9) Uani 0.75 1 d P . . O4W O -0.1945(18) 0.5272(12) 0.2703(14) 0.086(7) Uani 0.5 1 d P . . O5W O 0.2894(18) 0.5924(15) -0.0392(14) 0.099(8) Uani 0.5 1 d PU . . O6W O 0.3638(13) 0.1739(13) 0.5007(15) 0.172(13) Uani 0.75 1 d P . . O7W O 0.5248(15) 0.5585(13) 0.2533(14) 0.098(9) Uani 0.5 1 d P . . O8W O 0.3291(17) 0.6521(13) -0.1239(13) 0.085(7) Uani 0.5 1 d PU . . O9W O 0.105(2) 0.9737(18) 0.685(3) 0.069(13) Uani 0.25 1 d P . . O10W O 0.1672(17) 0.407(2) 0.266(2) 0.168(17) Uani 0.5 1 d P . . O11W O 0.388(3) 0.745(3) -0.147(2) 0.077(14) Uani 0.25 1 d P . . O12W O 0.480(3) 0.713(3) -0.037(2) 0.080(13) Uani 0.25 1 d PU . . O13W O 0.608(4) 0.612(3) 0.124(3) 0.224(19) Uani 0.5 1 d PU . . O14W O 0.424(4) 0.572(3) -0.049(3) 0.099(15) Uani 0.25 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 0.0275(2) 0.0438(3) 0.0509(3) 0.0206(2) 0.0068(2) 0.0012(2) Pt2 0.1334(7) 0.0537(4) 0.0468(4) -0.0155(3) -0.0393(4) 0.0455(4) Pt3 0.0406(3) 0.0730(4) 0.0360(3) 0.0190(3) 0.0054(2) -0.0030(3) Ag1 0.0454(6) 0.0738(8) 0.0426(6) -0.0036(5) 0.0071(4) 0.0241(5) N1 0.034(6) 0.075(9) 0.088(9) 0.036(8) 0.027(6) 0.002(6) N2 0.058(8) 0.065(9) 0.071(9) 0.009(7) -0.008(6) -0.018(7) N3 0.153(17) 0.071(11) 0.096(12) -0.025(10) -0.064(11) 0.044(11) N4 0.20(2) 0.074(12) 0.116(14) -0.026(11) -0.099(15) 0.073(13) N5 0.079(11) 0.18(2) 0.077(11) 0.075(12) -0.028(8) -0.063(12) N6 0.044(7) 0.108(11) 0.057(8) 0.043(8) 0.010(5) -0.006(7) N1A 0.031(6) 0.122(12) 0.034(6) 0.014(7) 0.000(4) 0.006(7) C2A 0.030(6) 0.039(7) 0.044(7) -0.004(6) -0.004(5) -0.003(5) C3A 0.022(6) 0.038(7) 0.040(7) -0.005(6) 0.000(5) -0.001(5) N4A 0.023(5) 0.047(6) 0.041(6) 0.009(5) 0.006(4) 0.000(4) C5A 0.020(6) 0.112(14) 0.040(7) 0.019(8) 0.001(5) 0.004(7) C6A 0.035(8) 0.20(2) 0.035(8) 0.023(11) -0.006(6) 0.018(11) N1B 0.049(7) 0.054(7) 0.030(6) -0.005(5) 0.006(5) 0.007(5) C2B 0.040(7) 0.030(7) 0.042(7) -0.010(6) -0.002(5) 0.007(5) C3B 0.049(8) 0.044(8) 0.037(7) 0.001(6) 0.002(5) 0.014(6) N4B 0.074(8) 0.050(7) 0.027(6) -0.008(5) -0.009(5) 0.025(6) C5B 0.084(12) 0.084(13) 0.033(8) -0.005(8) 0.007(7) 0.025(10) C6B 0.064(10) 0.102(14) 0.038(8) -0.005(9) 0.008(7) 0.017(9) N1C 0.083(10) 0.055(8) 0.052(7) 0.020(6) 0.026(7) 0.028(7) C2C 0.063(9) 0.045(8) 0.040(7) 0.009(6) 0.024(6) 0.005(7) C3C 0.084(10) 0.039(8) 0.023(6) 0.001(6) 0.007(6) 0.007(7) N4C 0.110(12) 0.060(9) 0.036(7) 0.018(6) 0.005(7) 0.041(9) C5C 0.111(16) 0.085(16) 0.070(12) 0.005(11) 0.022(11) 0.064(13) C6C 0.098(15) 0.055(12) 0.116(16) 0.029(11) 0.047(13) 0.031(10) N1D 0.081(9) 0.041(7) 0.069(8) 0.002(6) 0.036(7) -0.008(6) C2D 0.046(7) 0.037(7) 0.047(8) 0.012(6) 0.017(6) -0.008(6) C3D 0.055(8) 0.047(8) 0.031(7) 0.009(6) 0.002(6) -0.011(7) N4D 0.046(6) 0.045(7) 0.047(6) -0.008(5) 0.021(5) -0.010(5) C5D 0.119(15) 0.043(9) 0.080(12) -0.006(9) 0.070(11) -0.005(9) C6D 0.109(15) 0.037(9) 0.141(18) -0.020(10) 0.082(14) 0.003(9) N1E 0.048(7) 0.050(7) 0.044(6) -0.005(6) 0.000(5) 0.016(6) C2E 0.031(7) 0.051(8) 0.048(8) 0.003(7) 0.011(5) 0.007(6) C3E 0.036(7) 0.044(8) 0.033(6) 0.000(6) 0.009(5) 0.001(5) N4E 0.046(6) 0.041(6) 0.029(5) 0.004(5) 0.003(4) 0.005(5) C5E 0.049(8) 0.042(8) 0.052(8) 0.002(7) 0.006(6) 0.017(6) C6E 0.065(10) 0.035(8) 0.062(9) -0.001(7) -0.015(7) 0.004(7) N1F 0.048(6) 0.067(8) 0.036(6) 0.020(6) 0.015(5) 0.018(6) C2F 0.030(6) 0.039(7) 0.037(7) 0.010(6) 0.012(5) 0.012(5) C3F 0.037(7) 0.061(9) 0.039(7) 0.021(7) 0.010(5) 0.009(6) N4F 0.033(5) 0.048(7) 0.038(6) 0.013(5) 0.009(4) 0.004(5) C5F 0.071(10) 0.061(11) 0.052(9) 0.014(8) 0.017(7) 0.024(8) C6F 0.098(13) 0.067(12) 0.048(9) 0.025(9) 0.018(8) 0.020(10) Si1 0.061(3) 0.076(3) 0.077(3) 0.038(3) 0.019(2) 0.012(2) F11 0.095(8) 0.099(9) 0.147(11) 0.055(8) 0.038(8) 0.053(7) F12 0.172(13) 0.124(11) 0.098(9) 0.048(8) 0.008(8) 0.039(10) F13 0.094(9) 0.161(13) 0.104(9) 0.027(9) 0.039(7) 0.035(8) F14 0.132(12) 0.094(10) 0.197(15) 0.022(9) 0.073(11) -0.032(8) F15 0.106(10) 0.27(2) 0.083(8) 0.070(10) 0.024(7) 0.092(11) F16 0.27(2) 0.25(2) 0.158(15) -0.048(14) 0.103(16) -0.183(19) Si2 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) F21 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) F22 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) F23 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) F24 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) F25 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) F26 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) Si3 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) F31 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) F32 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) F33 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) F34 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) F35 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) F36 0.060(3) 0.081(3) 0.085(3) 0.000(2) 0.016(2) -0.017(2) Si4 0.197(8) 0.217(9) 0.356(13) -0.035(9) 0.127(10) 0.012(7) F41 0.197(8) 0.217(9) 0.356(13) -0.035(9) 0.127(10) 0.012(7) F42 0.197(8) 0.217(9) 0.356(13) -0.035(9) 0.127(10) 0.012(7) F43 0.197(8) 0.217(9) 0.356(13) -0.035(9) 0.127(10) 0.012(7) F44 0.197(8) 0.217(9) 0.356(13) -0.035(9) 0.127(10) 0.012(7) F45 0.197(8) 0.217(9) 0.356(13) -0.035(9) 0.127(10) 0.012(7) F46 0.197(8) 0.217(9) 0.356(13) -0.035(9) 0.127(10) 0.012(7) B5 0.133(8) 0.117(7) 0.099(6) -0.014(5) 0.026(5) 0.019(6) F51 0.133(8) 0.117(7) 0.099(6) -0.014(5) 0.026(5) 0.019(6) F52 0.133(8) 0.117(7) 0.099(6) -0.014(5) 0.026(5) 0.019(6) F53 0.133(8) 0.117(7) 0.099(6) -0.014(5) 0.026(5) 0.019(6) F54 0.133(8) 0.117(7) 0.099(6) -0.014(5) 0.026(5) 0.019(6) B6 0.133(8) 0.117(7) 0.099(6) -0.014(5) 0.026(5) 0.019(6) F61 0.133(8) 0.117(7) 0.099(6) -0.014(5) 0.026(5) 0.019(6) F62 0.133(8) 0.117(7) 0.099(6) -0.014(5) 0.026(5) 0.019(6) F63 0.133(8) 0.117(7) 0.099(6) -0.014(5) 0.026(5) 0.019(6) F64 0.133(8) 0.117(7) 0.099(6) -0.014(5) 0.026(5) 0.019(6) O1W 0.110(16) 0.141(19) 0.098(14) 0.059(13) -0.025(11) -0.003(13) O2W 0.110(15) 0.19(2) 0.092(14) 0.082(15) 0.015(11) 0.010(14) O3W 0.136(18) 0.111(17) 0.17(2) -0.047(16) 0.026(15) 0.046(15) O4W 0.11(2) 0.049(14) 0.106(19) 0.006(13) 0.043(16) 0.008(13) O5W 0.099(8) 0.099(8) 0.099(8) 0.0000(10) 0.027(2) 0.0004(10) O6W 0.088(15) 0.126(19) 0.25(3) 0.11(2) -0.041(16) -0.036(13) O7W 0.068(15) 0.066(16) 0.13(2) 0.035(15) -0.029(14) -0.026(12) O8W 0.085(7) 0.085(7) 0.085(7) -0.0001(10) 0.024(2) 0.0001(10) O9W 0.05(2) 0.015(18) 0.13(4) 0.00(2) 0.00(2) -0.002(16) O10W 0.040(15) 0.22(5) 0.23(4) 0.03(4) 0.021(19) -0.01(2) O11W 0.09(3) 0.08(3) 0.08(3) -0.03(3) 0.05(3) 0.01(3) O12W 0.080(13) 0.080(13) 0.080(13) -0.0001(10) 0.022(4) 0.0001(10) O13W 0.224(19) 0.224(19) 0.224(19) 0.0000(10) 0.061(5) 0.0000(10) O14W 0.099(15) 0.099(15) 0.099(15) 0.0000(10) 0.027(4) 0.0001(10) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 N2 1.990(13) . ? Pt1 N4A 2.003(9) . ? Pt1 N4F 2.017(11) . ? Pt1 N1 2.056(10) . ? Pt2 N4C 1.993(16) . ? Pt2 N3 2.000(16) . ? Pt2 N4B 2.006(10) . ? Pt2 N4 2.049(13) . ? Pt3 N4E 1.997(10) . ? Pt3 N4D 2.024(10) . ? Pt3 N5 2.030(13) . ? Pt3 N6 2.041(11) . ? Ag1 N1B 2.365(10) . ? Ag1 N1D 2.418(12) 2_645 ? Ag1 N1F 2.419(13) 3_666 ? Ag1 N1C 2.478(13) 2_645 ? Ag1 N1E 2.514(10) 3_666 ? Ag1 N1A 2.523(12) . ? N1 H11 0.91 . ? N1 H12 0.91 . ? N1 H13 0.91 . ? N2 H21 0.91 . ? N2 H22 0.91 . ? N2 H23 0.91 . ? N3 H31 0.91 . ? N3 H32 0.91 . ? N3 H33 0.91 . ? N4 H41 0.91 . ? N4 H42 0.91 . ? N4 H43 0.91 . ? N5 H51 0.91 . ? N5 H52 0.91 . ? N5 H53 0.91 . ? N6 H61 0.91 . ? N6 H62 0.91 . ? N6 H63 0.91 . ? N1A C2A 1.341(15) . ? N1A C6A 1.373(19) . ? C2A C3A 1.374(16) . ? C2A C2B 1.459(18) . ? C3A N4A 1.322(15) . ? C3A H3A 0.95 . ? N4A C5A 1.351(14) . ? C5A C6A 1.37(2) . ? C5A H5A 0.95 . ? C6A H6A 0.95 . ? N1B C6B 1.305(18) . ? N1B C2B 1.321(16) . ? C2B C3B 1.412(16) . ? C3B N4B 1.284(16) . ? C3B H3B 0.95 . ? N4B C5B 1.332(19) . ? C5B C6B 1.38(2) . ? C5B H5B 0.95 . ? C6B H6B 0.95 . ? N1C C6C 1.29(2) . ? N1C C2C 1.349(18) . ? N1C Ag1 2.478(13) 2_655 ? C2C C3C 1.397(19) . ? C2C C2D 1.471(19) . ? C3C N4C 1.340(19) . ? C3C H3C 0.95 . ? N4C C5C 1.30(3) . ? C5C C6C 1.45(3) . ? C5C H5C 0.95 . ? C6C H6C 0.95 . ? N1D C2D 1.302(16) . ? N1D C6D 1.351(19) . ? N1D Ag1 2.418(12) 2_655 ? C2D C3D 1.384(18) . ? C3D N4D 1.275(17) . ? C3D H3D 0.95 . ? N4D C5D 1.300(19) . ? C5D C6D 1.31(2) . ? C5D H5D 0.95 . ? C6D H6D 0.95 . ? N1E C6E 1.310(18) . ? N1E C2E 1.327(17) . ? N1E Ag1 2.514(10) 3_666 ? C2E C3E 1.402(17) . ? C2E C2F 1.483(17) . ? C3E N4E 1.311(15) . ? C3E H3E 0.95 . ? N4E C5E 1.323(17) . ? C5E C6E 1.387(18) . ? C5E H5E 0.95 . ? C6E H6E 0.95 . ? N1F C2F 1.299(15) . ? N1F C6F 1.378(19) . ? N1F Ag1 2.419(13) 3_666 ? C2F C3F 1.388(19) . ? C3F N4F 1.342(16) . ? C3F H3F 0.95 . ? N4F C5F 1.301(17) . ? C5F C6F 1.30(2) . ? C5F H5F 0.95 . ? C6F H6F 0.95 . ? Si1 F11 1.601(13) . ? Si1 F13 1.641(13) . ? Si1 F16 1.643(15) . ? Si1 F14 1.651(13) . ? Si1 F15 1.667(12) . ? Si1 F12 1.678(13) . ? Si2 F25 1.57(2) . ? Si2 F23 1.63(2) . ? Si2 F21 1.69(2) . ? Si2 F22 1.70(2) . ? Si2 F26 1.70(2) . ? Si2 F24 1.76(2) . ? Si3 F31 1.59(2) . ? Si3 F33 1.63(2) . ? Si3 F36 1.66(2) . ? Si3 F35 1.69(2) . ? Si3 F32 1.72(2) . ? Si3 F34 1.73(2) . ? Si4 F42 1.618(17) . ? Si4 F45 1.634(17) . ? Si4 F46 1.658(17) . ? Si4 F44 1.664(17) . ? Si4 F41 1.725(17) . ? Si4 F43 1.770(17) . ? B5 F54 1.449(9) . ? B5 F51 1.452(9) . ? B5 F52 1.454(9) . ? B5 F53 1.454(9) . ? B6 F62 1.450(9) . ? B6 F64 1.450(9) . ? B6 F61 1.454(9) . ? B6 F63 1.459(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Pt1 N4A 90.1(5) . . ? N2 Pt1 N4F 178.1(5) . . ? N4A Pt1 N4F 91.6(4) . . ? N2 Pt1 N1 90.4(6) . . ? N4A Pt1 N1 177.6(4) . . ? N4F Pt1 N1 87.9(5) . . ? N4C Pt2 N3 174.1(8) . . ? N4C Pt2 N4B 88.5(5) . . ? N3 Pt2 N4B 87.7(5) . . ? N4C Pt2 N4 91.8(6) . . ? N3 Pt2 N4 91.8(6) . . ? N4B Pt2 N4 178.0(8) . . ? N4E Pt3 N4D 90.5(4) . . ? N4E Pt3 N5 178.6(6) . . ? N4D Pt3 N5 90.4(5) . . ? N4E Pt3 N6 88.1(5) . . ? N4D Pt3 N6 176.5(5) . . ? N5 Pt3 N6 91.0(6) . . ? N1B Ag1 N1D 109.8(4) . 2_645 ? N1B Ag1 N1F 103.9(4) . 3_666 ? N1D Ag1 N1F 95.8(4) 2_645 3_666 ? N1B Ag1 N1C 106.2(4) . 2_645 ? N1D Ag1 N1C 68.2(4) 2_645 2_645 ? N1F Ag1 N1C 149.3(4) 3_666 2_645 ? N1B Ag1 N1E 152.9(4) . 3_666 ? N1D Ag1 N1E 96.8(4) 2_645 3_666 ? N1F Ag1 N1E 67.1(4) 3_666 3_666 ? N1C Ag1 N1E 88.2(4) 2_645 3_666 ? N1B Ag1 N1A 66.5(3) . . ? N1D Ag1 N1A 176.1(4) 2_645 . ? N1F Ag1 N1A 84.3(4) 3_666 . ? N1C Ag1 N1A 113.5(5) 2_645 . ? N1E Ag1 N1A 86.9(3) 3_666 . ? Pt1 N1 H11 109.5 . . ? Pt1 N1 H12 109.5 . . ? H11 N1 H12 109.5 . . ? Pt1 N1 H13 109.5 . . ? H11 N1 H13 109.5 . . ? H12 N1 H13 109.5 . . ? Pt1 N2 H21 109.5 . . ? Pt1 N2 H22 109.5 . . ? H21 N2 H22 109.5 . . ? Pt1 N2 H23 109.5 . . ? H21 N2 H23 109.5 . . ? H22 N2 H23 109.5 . . ? Pt2 N3 H31 109.5 . . ? Pt2 N3 H32 109.5 . . ? H31 N3 H32 109.5 . . ? Pt2 N3 H33 109.5 . . ? H31 N3 H33 109.5 . . ? H32 N3 H33 109.5 . . ? Pt2 N4 H41 109.5 . . ? Pt2 N4 H42 109.5 . . ? H41 N4 H42 109.5 . . ? Pt2 N4 H43 109.5 . . ? H41 N4 H43 109.5 . . ? H42 N4 H43 109.5 . . ? Pt3 N5 H51 109.5 . . ? Pt3 N5 H52 109.5 . . ? H51 N5 H52 109.5 . . ? Pt3 N5 H53 109.5 . . ? H51 N5 H53 109.5 . . ? H52 N5 H53 109.5 . . ? Pt3 N6 H61 109.5 . . ? Pt3 N6 H62 109.5 . . ? H61 N6 H62 109.5 . . ? Pt3 N6 H63 109.5 . . ? H61 N6 H63 109.5 . . ? H62 N6 H63 109.5 . . ? C2A N1A C6A 116.0(12) . . ? C2A N1A Ag1 114.8(9) . . ? C6A N1A Ag1 125.7(10) . . ? N1A C2A C3A 120.4(12) . . ? N1A C2A C2B 116.1(11) . . ? C3A C2A C2B 123.3(10) . . ? N4A C3A C2A 122.9(10) . . ? N4A C3A H3A 118.5 . . ? C2A C3A H3A 118.5 . . ? C3A N4A C5A 118.5(10) . . ? C3A N4A Pt1 124.3(7) . . ? C5A N4A Pt1 117.2(8) . . ? N4A C5A C6A 118.8(12) . . ? N4A C5A H5A 120.6 . . ? C6A C5A H5A 120.6 . . ? N1A C6A C5A 122.9(12) . . ? N1A C6A H6A 118.6 . . ? C5A C6A H6A 118.6 . . ? C6B N1B C2B 116.6(12) . . ? C6B N1B Ag1 121.4(10) . . ? C2B N1B Ag1 121.7(8) . . ? N1B C2B C3B 120.7(12) . . ? N1B C2B C2A 117.5(10) . . ? C3B C2B C2A 121.9(11) . . ? N4B C3B C2B 121.8(12) . . ? N4B C3B H3B 119.1 . . ? C2B C3B H3B 119.1 . . ? C3B N4B C5B 117.6(12) . . ? C3B N4B Pt2 121.5(10) . . ? C5B N4B Pt2 120.9(9) . . ? N4B C5B C6B 120.3(14) . . ? N4B C5B H5B 119.8 . . ? C6B C5B H5B 119.8 . . ? N1B C6B C5B 122.7(15) . . ? N1B C6B H6B 118.7 . . ? C5B C6B H6B 118.7 . . ? C6C N1C C2C 119.3(16) . . ? C6C N1C Ag1 121.7(12) . 2_655 ? C2C N1C Ag1 112.3(9) . 2_655 ? N1C C2C C3C 119.8(13) . . ? N1C C2C C2D 117.2(13) . . ? C3C C2C C2D 122.9(13) . . ? N4C C3C C2C 121.6(15) . . ? N4C C3C H3C 119.2 . . ? C2C C3C H3C 119.2 . . ? C5C N4C C3C 118.0(16) . . ? C5C N4C Pt2 120.5(13) . . ? C3C N4C Pt2 121.4(14) . . ? N4C C5C C6C 120.9(17) . . ? N4C C5C H5C 119.5 . . ? C6C C5C H5C 119.5 . . ? N1C C6C C5C 120.4(19) . . ? N1C C6C H6C 119.8 . . ? C5C C6C H6C 119.8 . . ? C2D N1D C6D 115.6(13) . . ? C2D N1D Ag1 118.1(9) . 2_655 ? C6D N1D Ag1 126.2(11) . 2_655 ? N1D C2D C3D 118.8(13) . . ? N1D C2D C2C 117.7(12) . . ? C3D C2D C2C 123.4(12) . . ? N4D C3D C2D 124.5(13) . . ? N4D C3D H3D 117.8 . . ? C2D C3D H3D 117.8 . . ? C3D N4D C5D 116.1(12) . . ? C3D N4D Pt3 122.5(10) . . ? C5D N4D Pt3 121.4(10) . . ? N4D C5D C6D 121.9(15) . . ? N4D C5D H5D 119.1 . . ? C6D C5D H5D 119.1 . . ? C5D C6D N1D 123.1(16) . . ? C5D C6D H6D 118.4 . . ? N1D C6D H6D 118.4 . . ? C6E N1E C2E 118.2(11) . . ? C6E N1E Ag1 125.5(9) . 3_666 ? C2E N1E Ag1 114.9(9) . 3_666 ? N1E C2E C3E 119.3(12) . . ? N1E C2E C2F 117.8(11) . . ? C3E C2E C2F 122.9(12) . . ? N4E C3E C2E 122.4(12) . . ? N4E C3E H3E 118.8 . . ? C2E C3E H3E 118.8 . . ? C3E N4E C5E 117.6(11) . . ? C3E N4E Pt3 121.7(9) . . ? C5E N4E Pt3 120.6(9) . . ? N4E C5E C6E 120.5(13) . . ? N4E C5E H5E 119.8 . . ? C6E C5E H5E 119.8 . . ? N1E C6E C5E 122.1(14) . . ? N1E C6E H6E 119 . . ? C5E C6E H6E 119 . . ? C2F N1F C6F 112.2(13) . . ? C2F N1F Ag1 119.0(9) . 3_666 ? C6F N1F Ag1 125.0(10) . 3_666 ? N1F C2F C3F 123.7(12) . . ? N1F C2F C2E 116.4(12) . . ? C3F C2F C2E 119.8(11) . . ? N4F C3F C2F 119.4(11) . . ? N4F C3F H3F 120.3 . . ? C2F C3F H3F 120.3 . . ? C5F N4F C3F 117.9(13) . . ? C5F N4F Pt1 122.1(10) . . ? C3F N4F Pt1 120.0(9) . . ? C6F C5F N4F 120.9(15) . . ? C6F C5F H5F 119.6 . . ? N4F C5F H5F 119.6 . . ? C5F C6F N1F 125.7(15) . . ? C5F C6F H6F 117.2 . . ? N1F C6F H6F 117.2 . . ? F11 Si1 F13 177.6(8) . . ? F11 Si1 F16 91.4(10) . . ? F13 Si1 F16 86.2(10) . . ? F11 Si1 F14 92.9(8) . . ? F13 Si1 F14 89.5(8) . . ? F16 Si1 F14 175.6(11) . . ? F11 Si1 F15 89.4(7) . . ? F13 Si1 F15 91.1(7) . . ? F16 Si1 F15 89.8(10) . . ? F14 Si1 F15 89.2(9) . . ? F11 Si1 F12 92.0(7) . . ? F13 Si1 F12 87.5(7) . . ? F16 Si1 F12 90.7(9) . . ? F14 Si1 F12 90.1(8) . . ? F15 Si1 F12 178.4(9) . . ? F25 Si2 F23 94.0(12) . . ? F25 Si2 F21 95.4(11) . . ? F23 Si2 F21 84.2(11) . . ? F25 Si2 F22 89.3(11) . . ? F23 Si2 F22 92.2(11) . . ? F21 Si2 F22 174.3(13) . . ? F25 Si2 F26 175.9(14) . . ? F23 Si2 F26 82.1(11) . . ? F21 Si2 F26 85.5(10) . . ? F22 Si2 F26 89.7(10) . . ? F25 Si2 F24 90.3(12) . . ? F23 Si2 F24 173.2(12) . . ? F21 Si2 F24 90.2(10) . . ? F22 Si2 F24 93.1(10) . . ? F26 Si2 F24 93.7(11) . . ? F31 Si3 F33 88.1(12) . . ? F31 Si3 F36 89.8(11) . . ? F33 Si3 F36 82.6(11) . . ? F31 Si3 F35 177.0(12) . . ? F33 Si3 F35 89.6(11) . . ? F36 Si3 F35 88.0(11) . . ? F31 Si3 F32 91.0(11) . . ? F33 Si3 F32 91.7(11) . . ? F36 Si3 F32 174.2(12) . . ? F35 Si3 F32 90.9(11) . . ? F31 Si3 F34 91.9(11) . . ? F33 Si3 F34 176.3(12) . . ? F36 Si3 F34 93.7(11) . . ? F35 Si3 F34 90.4(11) . . ? F32 Si3 F34 92.0(10) . . ? F42 Si4 F45 175.6(16) . . ? F42 Si4 F46 98.3(16) . . ? F45 Si4 F46 82.9(15) . . ? F42 Si4 F44 77.6(15) . . ? F45 Si4 F44 99.5(16) . . ? F46 Si4 F44 154.1(16) . . ? F42 Si4 F41 94.9(15) . . ? F45 Si4 F41 88.2(15) . . ? F46 Si4 F41 118.1(14) . . ? F44 Si4 F41 87.8(14) . . ? F42 Si4 F43 94.4(15) . . ? F45 Si4 F43 81.8(14) . . ? F46 Si4 F43 73.6(13) . . ? F44 Si4 F43 81.2(13) . . ? F41 Si4 F43 163.7(18) . . ? F54 B5 F51 109.7(9) . . ? F54 B5 F52 109.5(8) . . ? F51 B5 F52 109.5(8) . . ? F54 B5 F53 109.9(8) . . ? F51 B5 F53 109.1(8) . . ? F52 B5 F53 109.1(8) . . ? F62 B6 F64 110.1(9) . . ? F62 B6 F61 109.6(9) . . ? F64 B6 F61 109.1(8) . . ? F62 B6 F63 108.8(8) . . ? F64 B6 F63 110.2(9) . . ? F61 B6 F63 109.1(9) . . ? 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 N1B Ag1 N1A C2A 14.1(10) . . . . ? N1F Ag1 N1A C2A 122.0(11) 3_666 . . . ? N1C Ag1 N1A C2A -84.1(11) 2_645 . . . ? N1E Ag1 N1A C2A -170.8(11) 3_666 . . . ? N1B Ag1 N1A C6A 172.4(17) . . . . ? N1F Ag1 N1A C6A -79.7(16) 3_666 . . . ? N1C Ag1 N1A C6A 74.3(16) 2_645 . . . ? N1E Ag1 N1A C6A -12.4(16) 3_666 . . . ? C6A N1A C2A C3A -6(2) . . . . ? Ag1 N1A C2A C3A 154.2(10) . . . . ? C6A N1A C2A C2B 178.2(16) . . . . ? Ag1 N1A C2A C2B -21.3(16) . . . . ? N1A C2A C3A N4A 2(2) . . . . ? C2B C2A C3A N4A 176.9(12) . . . . ? C2A C3A N4A C5A 1.7(19) . . . . ? C2A C3A N4A Pt1 -174.4(9) . . . . ? N2 Pt1 N4A C3A 64.5(11) . . . . ? N4F Pt1 N4A C3A -114.6(10) . . . . ? N2 Pt1 N4A C5A -111.8(11) . . . . ? N4F Pt1 N4A C5A 69.1(11) . . . . ? C3A N4A C5A C6A 0(2) . . . . ? Pt1 N4A C5A C6A 176.2(15) . . . . ? C2A N1A C6A C5A 8(3) . . . . ? Ag1 N1A C6A C5A -150.1(16) . . . . ? N4A C5A C6A N1A -5(3) . . . . ? N1D Ag1 N1B C6B -9.5(13) 2_645 . . . ? N1F Ag1 N1B C6B 92.1(13) 3_666 . . . ? N1C Ag1 N1B C6B -81.6(13) 2_645 . . . ? N1E Ag1 N1B C6B 158.7(12) 3_666 . . . ? N1A Ag1 N1B C6B 169.4(14) . . . . ? N1D Ag1 N1B C2B 176.0(10) 2_645 . . . ? N1F Ag1 N1B C2B -82.4(10) 3_666 . . . ? N1C Ag1 N1B C2B 103.9(10) 2_645 . . . ? N1E Ag1 N1B C2B -15.8(16) 3_666 . . . ? N1A Ag1 N1B C2B -5.1(10) . . . . ? C6B N1B C2B C3B 0(2) . . . . ? Ag1 N1B C2B C3B 175.2(9) . . . . ? C6B N1B C2B C2A -178.5(13) . . . . ? Ag1 N1B C2B C2A -3.7(16) . . . . ? N1A C2A C2B N1B 17.4(18) . . . . ? C3A C2A C2B N1B -157.9(12) . . . . ? N1A C2A C2B C3B -161.5(13) . . . . ? C3A C2A C2B C3B 23.1(19) . . . . ? N1B C2B C3B N4B 3(2) . . . . ? C2A C2B C3B N4B -177.9(13) . . . . ? C2B C3B N4B C5B -3(2) . . . . ? C2B C3B N4B Pt2 176.1(10) . . . . ? N4C Pt2 N4B C3B 85.0(12) . . . . ? N3 Pt2 N4B C3B -99.6(13) . . . . ? N4C Pt2 N4B C5B -96.3(13) . . . . ? N3 Pt2 N4B C5B 79.2(14) . . . . ? C3B N4B C5B C6B -1(2) . . . . ? Pt2 N4B C5B C6B 180.0(13) . . . . ? C2B N1B C6B C5B -4(2) . . . . ? Ag1 N1B C6B C5B -179.2(13) . . . . ? N4B C5B C6B N1B 5(3) . . . . ? C6C N1C C2C C3C 2(2) . . . . ? Ag1 N1C C2C C3C 154.2(10) 2_655 . . . ? C6C N1C C2C C2D 179.2(15) . . . . ? Ag1 N1C C2C C2D -29.0(15) 2_655 . . . ? N1C C2C C3C N4C -1.8(19) . . . . ? C2D C2C C3C N4C -178.4(12) . . . . ? C2C C3C N4C C5C 0(2) . . . . ? C2C C3C N4C Pt2 -177.2(9) . . . . ? N4B Pt2 N4C C5C 68.2(13) . . . . ? N4 Pt2 N4C C5C -109.8(15) . . . . ? N4B Pt2 N4C C3C -114.2(11) . . . . ? N4 Pt2 N4C C3C 67.8(12) . . . . ? C3C N4C C5C C6C 0(2) . . . . ? Pt2 N4C C5C C6C 177.9(13) . . . . ? C2C N1C C6C C5C -2(3) . . . . ? Ag1 N1C C6C C5C -150.8(14) 2_655 . . . ? N4C C5C C6C N1C 0(3) . . . . ? C6D N1D C2D C3D -1(2) . . . . ? Ag1 N1D C2D C3D 175.0(9) 2_655 . . . ? C6D N1D C2D C2C 176.0(16) . . . . ? Ag1 N1D C2D C2C -7.6(17) 2_655 . . . ? N1C C2C C2D N1D 25.8(19) . . . . ? C3C C2C C2D N1D -157.6(14) . . . . ? N1C C2C C2D C3D -157.0(13) . . . . ? C3C C2C C2D C3D 20(2) . . . . ? N1D C2D C3D N4D 1(2) . . . . ? C2C C2D C3D N4D -176.1(13) . . . . ? C2D C3D N4D C5D 1(2) . . . . ? C2D C3D N4D Pt3 179.0(10) . . . . ? N4E Pt3 N4D C3D 83.8(11) . . . . ? N5 Pt3 N4D C3D -95.3(12) . . . . ? N4E Pt3 N4D C5D -98.0(13) . . . . ? N5 Pt3 N4D C5D 83.0(14) . . . . ? C3D N4D C5D C6D -2(3) . . . . ? Pt3 N4D C5D C6D 179.5(17) . . . . ? N4D C5D C6D N1D 2(3) . . . . ? C2D N1D C6D C5D 0(3) . . . . ? Ag1 N1D C6D C5D -176.1(16) 2_655 . . . ? C6E N1E C2E C3E -1.4(19) . . . . ? Ag1 N1E C2E C3E 166.1(9) 3_666 . . . ? C6E N1E C2E C2F 178.8(13) . . . . ? Ag1 N1E C2E C2F -13.7(14) 3_666 . . . ? N1E C2E C3E N4E 1.4(19) . . . . ? C2F C2E C3E N4E -178.8(11) . . . . ? C2E C3E N4E C5E -1.3(18) . . . . ? C2E C3E N4E Pt3 -178.1(9) . . . . ? N4D Pt3 N4E C3E -119.3(10) . . . . ? N6 Pt3 N4E C3E 64.0(10) . . . . ? N4D Pt3 N4E C5E 64.0(10) . . . . ? N6 Pt3 N4E C5E -112.7(11) . . . . ? C3E N4E C5E C6E 1(2) . . . . ? Pt3 N4E C5E C6E 178.2(11) . . . . ? C2E N1E C6E C5E 1(2) . . . . ? Ag1 N1E C6E C5E -164.5(11) 3_666 . . . ? N4E C5E C6E N1E -1(2) . . . . ? C6F N1F C2F C3F -5.5(17) . . . . ? Ag1 N1F C2F C3F 153.7(10) 3_666 . . . ? C6F N1F C2F C2E 177.3(12) . . . . ? Ag1 N1F C2F C2E -23.6(13) 3_666 . . . ? N1E C2E C2F N1F 25.1(16) . . . . ? C3E C2E C2F N1F -154.7(12) . . . . ? N1E C2E C2F C3F -152.2(12) . . . . ? C3E C2E C2F C3F 28.0(17) . . . . ? N1F C2F C3F N4F 3.8(18) . . . . ? C2E C2F C3F N4F -179.1(11) . . . . ? C2F C3F N4F C5F -0.9(17) . . . . ? C2F C3F N4F Pt1 179.7(8) . . . . ? N4A Pt1 N4F C5F -100.5(11) . . . . ? N1 Pt1 N4F C5F 77.1(11) . . . . ? N4A Pt1 N4F C3F 78.9(9) . . . . ? N1 Pt1 N4F C3F -103.4(9) . . . . ? C3F N4F C5F C6F 0(2) . . . . ? Pt1 N4F C5F C6F 179.9(13) . . . . ? N4F C5F C6F N1F -3(3) . . . . ? C2F N1F C6F C5F 5(2) . . . . ? Ag1 N1F C6F C5F -152.6(14) 3_666 . . . ? # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ # END of CIF _database_code_depnum_ccdc_archive 'CCDC 944036'