# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'J F Corrigan' _publ_contact_author_email JFCORRIG@UWO.CA _publ_section_title ; New Reagents for the Synthesis of a Series of Ferrocenoyl Functionalized Copper and Silver Chalcogenolate Complexes ; loop_ _publ_author_name 'J F Corrigan' 'Daniel G MacDonald' # Attachment 'B804597F.cif' data_07265b _database_code_depnum_ccdc_archive 'CCDC 681444' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C47 H39 Cu Fe O P2 S' _chemical_formula_sum 'C47 H39 Cu Fe O P2 S' _chemical_formula_weight 833.17 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7676(3) _cell_length_b 11.2468(3) _cell_length_c 19.1313(5) _cell_angle_alpha 75.811(1) _cell_angle_beta 88.090(1) _cell_angle_gamma 71.848(1) _cell_volume 1934.02(9) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 23202 _cell_measurement_theta_min 2.04 _cell_measurement_theta_max 31.00 _exptl_crystal_description blocks _exptl_crystal_colour orange _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.431 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 860 _exptl_absorpt_coefficient_mu 1.098 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6998 _exptl_absorpt_correction_T_max 0.8526 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa-CCD' _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39708 _diffrn_reflns_av_R_equivalents 0.0595 _diffrn_reflns_av_sigmaI/netI 0.0671 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 31.09 _reflns_number_total 12318 _reflns_number_gt 7981 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997-2001)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 2001)' _computing_publication_material SHELXTL/PC _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+0.2331P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12318 _refine_ls_number_parameters 478 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1002 _refine_ls_R_factor_gt 0.0578 _refine_ls_wR_factor_ref 0.1751 _refine_ls_wR_factor_gt 0.1549 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.15357(3) 0.73842(3) 0.247665(17) 0.02368(10) Uani 1 1 d . . . Fe1 Fe -0.43994(5) 1.04703(4) 0.23835(2) 0.03455(12) Uani 1 1 d . . . S1 S -0.01577(10) 0.93231(8) 0.22966(4) 0.0447(2) Uani 1 1 d . . . O1 O -0.0948(3) 0.8060(2) 0.35069(16) 0.0597(8) Uani 1 1 d . . . C1 C -0.2621(3) 1.0100(3) 0.30287(17) 0.0374(7) Uani 1 1 d . . . C2 C -0.3049(4) 1.1412(3) 0.2619(2) 0.0415(8) Uani 1 1 d . . . H2A H -0.2453 1.1837 0.2272 0.050 Uiso 1 1 calc R . . C3 C -0.4490(4) 1.2001(4) 0.2797(2) 0.0552(10) Uani 1 1 d . . . H3A H -0.5085 1.2916 0.2585 0.066 Uiso 1 1 calc R . . C4 C -0.4951(4) 1.1098(4) 0.3308(2) 0.0530(10) Uani 1 1 d . . . H4A H -0.5919 1.1256 0.3523 0.064 Uiso 1 1 calc R . . C5 C -0.3798(4) 0.9897(4) 0.34579(18) 0.0445(8) Uani 1 1 d . . . H5A H -0.3811 0.9072 0.3800 0.053 Uiso 1 1 calc R . . C6 C -0.3868(5) 0.9224(5) 0.1750(3) 0.0698(14) Uani 1 1 d . . . H6A H -0.2910 0.8554 0.1755 0.084 Uiso 1 1 calc R . . C7 C -0.4282(6) 1.0494(6) 0.1323(2) 0.0751(16) Uani 1 1 d . . . H7A H -0.3672 1.0894 0.0973 0.090 Uiso 1 1 calc R . . C8 C -0.5692(5) 1.1089(4) 0.1463(2) 0.0599(11) Uani 1 1 d . . . H8A H -0.6278 1.2002 0.1239 0.072 Uiso 1 1 calc R . . C9 C -0.6154(4) 1.0193(4) 0.1981(2) 0.0508(9) Uani 1 1 d . . . H9A H -0.7128 1.0358 0.2190 0.061 Uiso 1 1 calc R . . C10 C -0.5046(5) 0.9042(4) 0.2146(2) 0.0554(10) Uani 1 1 d . . . H10A H -0.5073 0.8227 0.2494 0.066 Uiso 1 1 calc R . . C11 C -0.1235(3) 0.9051(3) 0.30181(18) 0.0374(7) Uani 1 1 d . . . P1 P 0.18739(8) 0.64985(7) 0.15182(4) 0.02688(16) Uani 1 1 d . . . C12 C 0.0832(3) 0.7522(3) 0.06933(15) 0.0300(6) Uani 1 1 d . . . C13 C 0.1463(4) 0.7921(3) 0.00503(16) 0.0348(7) Uani 1 1 d . . . H13A H 0.2483 0.7630 0.0025 0.042 Uiso 1 1 calc R . . C14 C 0.0622(4) 0.8738(3) -0.05534(17) 0.0388(7) Uani 1 1 d . . . H14A H 0.1059 0.9022 -0.0986 0.047 Uiso 1 1 calc R . . C15 C -0.0853(4) 0.9130(3) -0.05156(17) 0.0385(7) Uani 1 1 d . . . H15A H -0.1432 0.9685 -0.0929 0.046 Uiso 1 1 calc R . . C16 C -0.1506(4) 0.8741(3) 0.01032(19) 0.0409(7) Uani 1 1 d . . . H16A H -0.2528 0.9015 0.0118 0.049 Uiso 1 1 calc R . . C17 C -0.0648(4) 0.7928(3) 0.07186(17) 0.0373(7) Uani 1 1 d . . . H17A H -0.1091 0.7659 0.1152 0.045 Uiso 1 1 calc R . . C18 C 0.1344(3) 0.5043(3) 0.16605(16) 0.0298(6) Uani 1 1 d . . . C19 C 0.1394(3) 0.4289(3) 0.23513(17) 0.0356(7) Uani 1 1 d . . . H19A H 0.1718 0.4527 0.2744 0.043 Uiso 1 1 calc R . . C20 C 0.0972(4) 0.3174(3) 0.2481(2) 0.0462(9) Uani 1 1 d . . . H20A H 0.1004 0.2662 0.2960 0.055 Uiso 1 1 calc R . . C21 C 0.0510(4) 0.2825(3) 0.1909(2) 0.0487(9) Uani 1 1 d . . . H21A H 0.0222 0.2072 0.1993 0.058 Uiso 1 1 calc R . . C22 C 0.0469(4) 0.3574(3) 0.1215(2) 0.0500(9) Uani 1 1 d . . . H22A H 0.0144 0.3336 0.0823 0.060 Uiso 1 1 calc R . . C23 C 0.0897(4) 0.4670(3) 0.10872(19) 0.0414(8) Uani 1 1 d . . . H23A H 0.0887 0.5168 0.0607 0.050 Uiso 1 1 calc R . . C24 C 0.3708(3) 0.6055(3) 0.12157(16) 0.0332(6) Uani 1 1 d . . . C25 C 0.4425(4) 0.6982(4) 0.1105(2) 0.0489(9) Uani 1 1 d . . . H25A H 0.3947 0.7807 0.1188 0.059 Uiso 1 1 calc R . . C26 C 0.5814(4) 0.6712(5) 0.0875(2) 0.0614(11) Uani 1 1 d . . . H26A H 0.6277 0.7359 0.0789 0.074 Uiso 1 1 calc R . . C27 C 0.6547(5) 0.5497(6) 0.0770(2) 0.0687(13) Uani 1 1 d . . . H27A H 0.7504 0.5309 0.0610 0.082 Uiso 1 1 calc R . . C28 C 0.5864(4) 0.4580(5) 0.0899(2) 0.0619(11) Uani 1 1 d . . . H28A H 0.6367 0.3741 0.0842 0.074 Uiso 1 1 calc R . . C29 C 0.4446(4) 0.4848(3) 0.11135(18) 0.0426(8) Uani 1 1 d . . . H29A H 0.3985 0.4200 0.1189 0.051 Uiso 1 1 calc R . . P2 P 0.28246(7) 0.64739(6) 0.35326(4) 0.02274(15) Uani 1 1 d . . . C30 C 0.2547(3) 0.4964(3) 0.40264(14) 0.0250(5) Uani 1 1 d . . . C31 C 0.3654(3) 0.3818(3) 0.42634(15) 0.0308(6) Uani 1 1 d . . . H31A H 0.4625 0.3797 0.4181 0.037 Uiso 1 1 calc R . . C32 C 0.3358(4) 0.2691(3) 0.46218(16) 0.0374(7) Uani 1 1 d . . . H32A H 0.4125 0.1907 0.4780 0.045 Uiso 1 1 calc R . . C33 C 0.1944(4) 0.2717(3) 0.47466(16) 0.0387(7) Uani 1 1 d . . . H33A H 0.1737 0.1956 0.4996 0.046 Uiso 1 1 calc R . . C34 C 0.0842(4) 0.3856(3) 0.45054(17) 0.0395(7) Uani 1 1 d . . . H34A H -0.0127 0.3875 0.4589 0.047 Uiso 1 1 calc R . . C35 C 0.1127(3) 0.4978(3) 0.41419(16) 0.0325(6) Uani 1 1 d . . . H35A H 0.0355 0.5753 0.3972 0.039 Uiso 1 1 calc R . . C36 C 0.2487(3) 0.7460(3) 0.41903(15) 0.0250(5) Uani 1 1 d . . . C37 C 0.2103(4) 0.8790(3) 0.39330(17) 0.0382(7) Uani 1 1 d . . . H37A H 0.1994 0.9167 0.3428 0.046 Uiso 1 1 calc R . . C38 C 0.1878(5) 0.9569(3) 0.44128(19) 0.0509(9) Uani 1 1 d . . . H38A H 0.1637 1.0478 0.4233 0.061 Uiso 1 1 calc R . . C39 C 0.2001(4) 0.9038(3) 0.51524(18) 0.0437(8) Uani 1 1 d . . . H39A H 0.1832 0.9579 0.5478 0.052 Uiso 1 1 calc R . . C40 C 0.2372(3) 0.7716(3) 0.54099(16) 0.0355(7) Uani 1 1 d . . . H40A H 0.2460 0.7344 0.5915 0.043 Uiso 1 1 calc R . . C41 C 0.2618(3) 0.6925(3) 0.49304(15) 0.0303(6) Uani 1 1 d . . . H41A H 0.2877 0.6015 0.5111 0.036 Uiso 1 1 calc R . . C42 C 0.4769(3) 0.6055(3) 0.34332(14) 0.0248(5) Uani 1 1 d . . . C43 C 0.5666(3) 0.6445(3) 0.38134(16) 0.0308(6) Uani 1 1 d . . . H43A H 0.5282 0.6898 0.4171 0.037 Uiso 1 1 calc R . . C44 C 0.7124(3) 0.6177(3) 0.36744(18) 0.0378(7) Uani 1 1 d . . . H44A H 0.7727 0.6463 0.3929 0.045 Uiso 1 1 calc R . . C45 C 0.7697(3) 0.5495(3) 0.31657(18) 0.0407(7) Uani 1 1 d . . . H45A H 0.8690 0.5320 0.3068 0.049 Uiso 1 1 calc R . . C46 C 0.6827(3) 0.5066(3) 0.27985(18) 0.0391(7) Uani 1 1 d . . . H46A H 0.7229 0.4574 0.2460 0.047 Uiso 1 1 calc R . . C47 C 0.5361(3) 0.5355(3) 0.29244(16) 0.0322(6) Uani 1 1 d . . . H47B H 0.4760 0.5076 0.2664 0.039 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.02375(17) 0.02386(17) 0.02352(17) -0.00605(13) -0.00138(12) -0.00717(13) Fe1 0.0334(2) 0.0326(2) 0.0354(2) -0.01053(19) 0.00145(18) -0.00554(18) S1 0.0487(5) 0.0374(4) 0.0321(4) -0.0025(3) 0.0038(4) 0.0041(4) O1 0.0386(14) 0.0480(15) 0.0737(19) 0.0189(13) -0.0066(13) -0.0125(12) C1 0.0389(17) 0.0396(17) 0.0363(16) -0.0158(14) -0.0014(13) -0.0108(14) C2 0.0418(18) 0.0311(16) 0.052(2) -0.0143(15) 0.0025(15) -0.0087(14) C3 0.052(2) 0.0392(19) 0.079(3) -0.031(2) 0.008(2) -0.0071(17) C4 0.043(2) 0.070(3) 0.053(2) -0.036(2) 0.0110(17) -0.0124(19) C5 0.047(2) 0.060(2) 0.0312(16) -0.0146(16) 0.0021(14) -0.0208(17) C6 0.051(2) 0.086(3) 0.078(3) -0.061(3) -0.011(2) 0.004(2) C7 0.080(3) 0.143(5) 0.036(2) -0.035(3) 0.018(2) -0.074(4) C8 0.068(3) 0.047(2) 0.058(2) 0.0019(18) -0.029(2) -0.016(2) C9 0.043(2) 0.063(2) 0.052(2) -0.0205(19) 0.0025(17) -0.0211(18) C10 0.080(3) 0.042(2) 0.048(2) -0.0092(17) -0.010(2) -0.024(2) C11 0.0351(17) 0.0386(17) 0.0388(17) -0.0059(14) -0.0087(13) -0.0136(14) P1 0.0321(4) 0.0244(3) 0.0255(3) -0.0071(3) -0.0013(3) -0.0098(3) C12 0.0372(16) 0.0276(14) 0.0289(14) -0.0104(11) -0.0048(12) -0.0122(12) C13 0.0422(18) 0.0339(16) 0.0315(15) -0.0103(13) -0.0009(13) -0.0142(13) C14 0.056(2) 0.0356(16) 0.0291(15) -0.0060(13) -0.0015(14) -0.0207(15) C15 0.054(2) 0.0300(15) 0.0313(15) -0.0097(13) -0.0087(14) -0.0108(14) C16 0.0370(17) 0.0377(17) 0.048(2) -0.0146(15) -0.0044(15) -0.0082(14) C17 0.0421(18) 0.0346(16) 0.0338(16) -0.0077(13) 0.0014(13) -0.0105(14) C18 0.0279(14) 0.0276(14) 0.0354(15) -0.0103(12) 0.0008(12) -0.0087(11) C19 0.0405(17) 0.0325(15) 0.0358(16) -0.0091(13) 0.0051(13) -0.0141(13) C20 0.054(2) 0.0319(16) 0.055(2) -0.0085(15) 0.0190(17) -0.0199(15) C21 0.0360(18) 0.0307(17) 0.086(3) -0.0211(18) 0.0053(18) -0.0147(14) C22 0.050(2) 0.0338(17) 0.070(3) -0.0193(18) -0.0183(18) -0.0105(16) C23 0.053(2) 0.0325(16) 0.0401(18) -0.0110(14) -0.0096(15) -0.0121(15) C24 0.0356(16) 0.0391(16) 0.0269(14) -0.0112(12) 0.0012(12) -0.0120(13) C25 0.046(2) 0.055(2) 0.049(2) -0.0119(18) 0.0038(17) -0.0234(18) C26 0.045(2) 0.088(3) 0.057(2) -0.009(2) 0.0074(18) -0.035(2) C27 0.039(2) 0.118(4) 0.050(2) -0.025(3) 0.0084(18) -0.023(3) C28 0.045(2) 0.079(3) 0.060(3) -0.036(2) 0.0100(19) -0.002(2) C29 0.0396(18) 0.0462(19) 0.0415(18) -0.0178(15) 0.0016(14) -0.0071(15) P2 0.0223(3) 0.0234(3) 0.0232(3) -0.0063(3) -0.0016(3) -0.0073(3) C30 0.0297(14) 0.0270(13) 0.0210(12) -0.0064(10) -0.0027(10) -0.0117(11) C31 0.0357(16) 0.0273(14) 0.0282(14) -0.0053(11) -0.0006(12) -0.0091(12) C32 0.056(2) 0.0260(14) 0.0285(15) -0.0066(12) -0.0005(14) -0.0103(14) C33 0.064(2) 0.0337(16) 0.0277(15) -0.0080(13) 0.0032(14) -0.0277(16) C34 0.0434(18) 0.0486(19) 0.0375(17) -0.0131(15) 0.0068(14) -0.0283(16) C35 0.0321(15) 0.0360(16) 0.0332(15) -0.0094(13) 0.0013(12) -0.0151(13) C36 0.0233(13) 0.0261(13) 0.0267(13) -0.0093(11) -0.0012(10) -0.0070(10) C37 0.059(2) 0.0269(15) 0.0292(15) -0.0076(12) -0.0053(14) -0.0127(14) C38 0.082(3) 0.0290(16) 0.0410(19) -0.0132(14) -0.0038(18) -0.0117(17) C39 0.056(2) 0.0413(18) 0.0368(17) -0.0211(15) -0.0009(15) -0.0093(16) C40 0.0377(17) 0.0410(17) 0.0256(14) -0.0090(13) 0.0008(12) -0.0086(13) C41 0.0330(15) 0.0310(14) 0.0262(14) -0.0068(11) -0.0016(11) -0.0086(12) C42 0.0219(12) 0.0246(13) 0.0268(13) -0.0037(10) -0.0021(10) -0.0075(10) C43 0.0282(14) 0.0345(15) 0.0320(15) -0.0111(12) 0.0001(12) -0.0109(12) C44 0.0290(15) 0.0455(18) 0.0419(17) -0.0126(15) -0.0009(13) -0.0141(14) C45 0.0253(15) 0.052(2) 0.0411(18) -0.0095(15) 0.0027(13) -0.0090(14) C46 0.0308(16) 0.0459(18) 0.0379(17) -0.0147(15) 0.0024(13) -0.0051(14) C47 0.0306(15) 0.0344(15) 0.0321(15) -0.0123(12) -0.0008(12) -0.0078(12) _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 Cu1 S1 2.2432(9) . ? Cu1 P2 2.2510(8) . ? Cu1 P1 2.2614(8) . ? Fe1 C6 2.010(4) . ? Fe1 C7 2.022(4) . ? Fe1 C1 2.038(3) . ? Fe1 C5 2.044(3) . ? Fe1 C3 2.041(3) . ? Fe1 C9 2.042(4) . ? Fe1 C8 2.044(4) . ? Fe1 C2 2.052(3) . ? Fe1 C10 2.048(4) . ? Fe1 C4 2.056(3) . ? S1 C11 1.733(3) . ? O1 C11 1.228(4) . ? C1 C2 1.427(5) . ? C1 C5 1.434(5) . ? C1 C11 1.496(5) . ? C2 C3 1.426(5) . ? C2 H2A 1.0000 . ? C3 C4 1.399(6) . ? C3 H3A 1.0000 . ? C4 C5 1.434(5) . ? C4 H4A 1.0000 . ? C5 H5A 1.0000 . ? C6 C7 1.401(7) . ? C6 C10 1.397(6) . ? C6 H6A 1.0000 . ? C7 C8 1.380(6) . ? C7 H7A 1.0000 . ? C8 C9 1.401(6) . ? C8 H8A 1.0000 . ? C9 C10 1.377(6) . ? C9 H9A 1.0000 . ? C10 H10A 1.0000 . ? P1 C24 1.819(3) . ? P1 C18 1.823(3) . ? P1 C12 1.827(3) . ? C12 C17 1.377(4) . ? C12 C13 1.395(4) . ? C13 C14 1.388(4) . ? C13 H13A 0.9500 . ? C14 C15 1.373(5) . ? C14 H14A 0.9500 . ? C15 C16 1.368(5) . ? C15 H15A 0.9500 . ? C16 C17 1.409(5) . ? C16 H16A 0.9500 . ? C17 H17A 0.9500 . ? C18 C19 1.377(4) . ? C18 C23 1.393(4) . ? C19 C20 1.402(4) . ? C19 H19A 0.9500 . ? C20 C21 1.382(5) . ? C20 H20A 0.9500 . ? C21 C22 1.381(6) . ? C21 H21A 0.9500 . ? C22 C23 1.387(5) . ? C22 H22A 0.9500 . ? C23 H23A 0.9500 . ? C24 C29 1.382(4) . ? C24 C25 1.399(5) . ? C25 C26 1.377(5) . ? C25 H25A 0.9500 . ? C26 C27 1.392(7) . ? C26 H26A 0.9500 . ? C27 C28 1.364(6) . ? C27 H27A 0.9500 . ? C28 C29 1.393(5) . ? C28 H28A 0.9500 . ? C29 H29A 0.9500 . ? P2 C42 1.824(3) . ? P2 C30 1.826(3) . ? P2 C36 1.830(3) . ? C30 C31 1.383(4) . ? C30 C35 1.393(4) . ? C31 C32 1.396(4) . ? C31 H31A 0.9500 . ? C32 C33 1.386(5) . ? C32 H32A 0.9500 . ? C33 C34 1.377(5) . ? C33 H33A 0.9500 . ? C34 C35 1.388(4) . ? C34 H34A 0.9500 . ? C35 H35A 0.9500 . ? C36 C37 1.386(4) . ? C36 C41 1.389(4) . ? C37 C38 1.385(4) . ? C37 H37A 0.9500 . ? C38 C39 1.388(5) . ? C38 H38A 0.9500 . ? C39 C40 1.379(5) . ? C39 H39A 0.9500 . ? C40 C41 1.394(4) . ? C40 H40A 0.9500 . ? C41 H41A 0.9500 . ? C42 C43 1.389(4) . ? C42 C47 1.398(4) . ? C43 C44 1.392(4) . ? C43 H43A 0.9500 . ? C44 C45 1.383(5) . ? C44 H44A 0.9500 . ? C45 C46 1.382(5) . ? C45 H45A 0.9500 . ? C46 C47 1.393(4) . ? C46 H46A 0.9500 . ? C47 H47B 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Cu1 P2 120.82(3) . . ? S1 Cu1 P1 115.05(3) . . ? P2 Cu1 P1 124.08(3) . . ? C6 Fe1 C7 40.7(2) . . ? C6 Fe1 C1 106.82(15) . . ? C7 Fe1 C1 122.50(17) . . ? C6 Fe1 C5 121.48(19) . . ? C7 Fe1 C5 158.1(2) . . ? C1 Fe1 C5 41.13(13) . . ? C6 Fe1 C3 160.5(2) . . ? C7 Fe1 C3 124.7(2) . . ? C1 Fe1 C3 68.39(15) . . ? C5 Fe1 C3 68.20(17) . . ? C6 Fe1 C9 67.17(16) . . ? C7 Fe1 C9 67.25(16) . . ? C1 Fe1 C9 158.67(15) . . ? C5 Fe1 C9 122.95(15) . . ? C3 Fe1 C9 124.07(16) . . ? C6 Fe1 C8 67.31(18) . . ? C7 Fe1 C8 39.68(19) . . ? C1 Fe1 C8 158.60(17) . . ? C5 Fe1 C8 159.72(17) . . ? C3 Fe1 C8 109.83(17) . . ? C9 Fe1 C8 40.12(16) . . ? C6 Fe1 C2 123.33(17) . . ? C7 Fe1 C2 108.23(16) . . ? C1 Fe1 C2 40.83(13) . . ? C5 Fe1 C2 68.91(14) . . ? C3 Fe1 C2 40.78(14) . . ? C9 Fe1 C2 159.63(15) . . ? C8 Fe1 C2 123.74(16) . . ? C6 Fe1 C10 40.26(18) . . ? C7 Fe1 C10 67.56(18) . . ? C1 Fe1 C10 122.93(15) . . ? C5 Fe1 C10 107.04(15) . . ? C3 Fe1 C10 158.24(17) . . ? C9 Fe1 C10 39.36(16) . . ? C8 Fe1 C10 66.84(16) . . ? C2 Fe1 C10 159.37(16) . . ? C6 Fe1 C4 157.8(2) . . ? C7 Fe1 C4 160.0(2) . . ? C1 Fe1 C4 68.75(14) . . ? C5 Fe1 C4 40.95(15) . . ? C3 Fe1 C4 39.94(16) . . ? C9 Fe1 C4 108.62(16) . . ? C8 Fe1 C4 124.53(18) . . ? C2 Fe1 C4 68.39(15) . . ? C10 Fe1 C4 122.64(17) . . ? C11 S1 Cu1 100.99(11) . . ? C2 C1 C5 108.2(3) . . ? C2 C1 C11 128.5(3) . . ? C5 C1 C11 123.2(3) . . ? C2 C1 Fe1 70.1(2) . . ? C5 C1 Fe1 69.66(19) . . ? C11 C1 Fe1 123.9(2) . . ? C3 C2 C1 106.9(3) . . ? C3 C2 Fe1 69.2(2) . . ? C1 C2 Fe1 69.07(19) . . ? C3 C2 H2A 126.5 . . ? C1 C2 H2A 126.5 . . ? Fe1 C2 H2A 126.5 . . ? C4 C3 C2 109.6(3) . . ? C4 C3 Fe1 70.6(2) . . ? C2 C3 Fe1 70.04(19) . . ? C4 C3 H3A 125.2 . . ? C2 C3 H3A 125.2 . . ? Fe1 C3 H3A 125.2 . . ? C3 C4 C5 107.9(3) . . ? C3 C4 Fe1 69.4(2) . . ? C5 C4 Fe1 69.11(19) . . ? C3 C4 H4A 126.1 . . ? C5 C4 H4A 126.1 . . ? Fe1 C4 H4A 126.1 . . ? C4 C5 C1 107.4(3) . . ? C4 C5 Fe1 69.9(2) . . ? C1 C5 Fe1 69.21(19) . . ? C4 C5 H5A 126.3 . . ? C1 C5 H5A 126.3 . . ? Fe1 C5 H5A 126.3 . . ? C7 C6 C10 107.9(4) . . ? C7 C6 Fe1 70.1(2) . . ? C10 C6 Fe1 71.3(2) . . ? C7 C6 H6A 126.0 . . ? C10 C6 H6A 126.0 . . ? Fe1 C6 H6A 126.0 . . ? C6 C7 C8 107.8(4) . . ? C6 C7 Fe1 69.2(2) . . ? C8 C7 Fe1 71.0(2) . . ? C6 C7 H7A 126.1 . . ? C8 C7 H7A 126.1 . . ? Fe1 C7 H7A 126.1 . . ? C7 C8 C9 108.0(4) . . ? C7 C8 Fe1 69.3(2) . . ? C9 C8 Fe1 69.9(2) . . ? C7 C8 H8A 126.0 . . ? C9 C8 H8A 126.0 . . ? Fe1 C8 H8A 126.0 . . ? C10 C9 C8 108.4(4) . . ? C10 C9 Fe1 70.6(2) . . ? C8 C9 Fe1 70.0(2) . . ? C10 C9 H9A 125.8 . . ? C8 C9 H9A 125.8 . . ? Fe1 C9 H9A 125.8 . . ? C9 C10 C6 107.8(4) . . ? C9 C10 Fe1 70.1(2) . . ? C6 C10 Fe1 68.4(2) . . ? C9 C10 H10A 126.1 . . ? C6 C10 H10A 126.1 . . ? Fe1 C10 H10A 126.1 . . ? O1 C11 C1 118.6(3) . . ? O1 C11 S1 124.6(3) . . ? C1 C11 S1 116.8(2) . . ? C24 P1 C18 105.31(14) . . ? C24 P1 C12 102.66(14) . . ? C18 P1 C12 102.59(13) . . ? C24 P1 Cu1 115.83(10) . . ? C18 P1 Cu1 113.70(10) . . ? C12 P1 Cu1 115.19(9) . . ? C17 C12 C13 119.0(3) . . ? C17 C12 P1 117.7(2) . . ? C13 C12 P1 123.3(2) . . ? C14 C13 C12 120.9(3) . . ? C14 C13 H13A 119.6 . . ? C12 C13 H13A 119.6 . . ? C15 C14 C13 119.0(3) . . ? C15 C14 H14A 120.5 . . ? C13 C14 H14A 120.5 . . ? C16 C15 C14 121.5(3) . . ? C16 C15 H15A 119.2 . . ? C14 C15 H15A 119.2 . . ? C15 C16 C17 119.3(3) . . ? C15 C16 H16A 120.4 . . ? C17 C16 H16A 120.4 . . ? C12 C17 C16 120.2(3) . . ? C12 C17 H17A 119.9 . . ? C16 C17 H17A 119.9 . . ? C19 C18 C23 119.2(3) . . ? C19 C18 P1 119.2(2) . . ? C23 C18 P1 121.6(2) . . ? C18 C19 C20 120.7(3) . . ? C18 C19 H19A 119.7 . . ? C20 C19 H19A 119.7 . . ? C21 C20 C19 119.6(3) . . ? C21 C20 H20A 120.2 . . ? C19 C20 H20A 120.2 . . ? C20 C21 C22 119.9(3) . . ? C20 C21 H21A 120.0 . . ? C22 C21 H21A 120.0 . . ? C21 C22 C23 120.4(3) . . ? C21 C22 H22A 119.8 . . ? C23 C22 H22A 119.8 . . ? C22 C23 C18 120.2(3) . . ? C22 C23 H23A 119.9 . . ? C18 C23 H23A 119.9 . . ? C29 C24 C25 118.4(3) . . ? C29 C24 P1 123.9(3) . . ? C25 C24 P1 117.7(2) . . ? C26 C25 C24 120.8(4) . . ? C26 C25 H25A 119.6 . . ? C24 C25 H25A 119.6 . . ? C25 C26 C27 120.4(4) . . ? C25 C26 H26A 119.8 . . ? C27 C26 H26A 119.8 . . ? C28 C27 C26 118.8(4) . . ? C28 C27 H27A 120.6 . . ? C26 C27 H27A 120.6 . . ? C27 C28 C29 121.5(4) . . ? C27 C28 H28A 119.3 . . ? C29 C28 H28A 119.3 . . ? C24 C29 C28 120.1(4) . . ? C24 C29 H29A 120.0 . . ? C28 C29 H29A 120.0 . . ? C42 P2 C30 104.38(12) . . ? C42 P2 C36 103.85(12) . . ? C30 P2 C36 104.10(12) . . ? C42 P2 Cu1 113.43(9) . . ? C30 P2 Cu1 113.97(9) . . ? C36 P2 Cu1 115.83(9) . . ? C31 C30 C35 119.2(3) . . ? C31 C30 P2 123.8(2) . . ? C35 C30 P2 117.0(2) . . ? C30 C31 C32 120.6(3) . . ? C30 C31 H31A 119.7 . . ? C32 C31 H31A 119.7 . . ? C31 C32 C33 119.9(3) . . ? C31 C32 H32A 120.0 . . ? C33 C32 H32A 120.0 . . ? C34 C33 C32 119.4(3) . . ? C34 C33 H33A 120.3 . . ? C32 C33 H33A 120.3 . . ? C33 C34 C35 121.0(3) . . ? C33 C34 H34A 119.5 . . ? C35 C34 H34A 119.5 . . ? C34 C35 C30 119.9(3) . . ? C34 C35 H35A 120.1 . . ? C30 C35 H35A 120.1 . . ? C37 C36 C41 119.3(3) . . ? C37 C36 P2 118.1(2) . . ? C41 C36 P2 122.5(2) . . ? C38 C37 C36 119.9(3) . . ? C38 C37 H37A 120.0 . . ? C36 C37 H37A 120.0 . . ? C37 C38 C39 120.9(3) . . ? C37 C38 H38A 119.6 . . ? C39 C38 H38A 119.6 . . ? C40 C39 C38 119.3(3) . . ? C40 C39 H39A 120.3 . . ? C38 C39 H39A 120.3 . . ? C39 C40 C41 120.2(3) . . ? C39 C40 H40A 119.9 . . ? C41 C40 H40A 119.9 . . ? C40 C41 C36 120.4(3) . . ? C40 C41 H41A 119.8 . . ? C36 C41 H41A 119.8 . . ? C43 C42 C47 119.1(3) . . ? C43 C42 P2 123.2(2) . . ? C47 C42 P2 117.7(2) . . ? C44 C43 C42 120.4(3) . . ? C44 C43 H43A 119.8 . . ? C42 C43 H43A 119.8 . . ? C45 C44 C43 120.1(3) . . ? C45 C44 H44A 120.0 . . ? C43 C44 H44A 120.0 . . ? C46 C45 C44 120.2(3) . . ? C46 C45 H45A 119.9 . . ? C44 C45 H45A 119.9 . . ? C45 C46 C47 120.0(3) . . ? C45 C46 H46A 120.0 . . ? C47 C46 H46A 120.0 . . ? C46 C47 C42 120.3(3) . . ? C46 C47 H47B 119.9 . . ? C42 C47 H47B 119.9 . . ? 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 P2 Cu1 S1 C11 -55.50(12) . . . . ? P1 Cu1 S1 C11 126.70(11) . . . . ? C6 Fe1 C1 C2 121.9(3) . . . . ? C7 Fe1 C1 C2 80.2(3) . . . . ? C5 Fe1 C1 C2 -119.2(3) . . . . ? C3 Fe1 C1 C2 -38.1(2) . . . . ? C9 Fe1 C1 C2 -168.0(4) . . . . ? C8 Fe1 C1 C2 51.3(5) . . . . ? C10 Fe1 C1 C2 162.9(2) . . . . ? C4 Fe1 C1 C2 -81.1(2) . . . . ? C6 Fe1 C1 C5 -118.9(3) . . . . ? C7 Fe1 C1 C5 -160.6(3) . . . . ? C3 Fe1 C1 C5 81.2(2) . . . . ? C9 Fe1 C1 C5 -48.8(4) . . . . ? C8 Fe1 C1 C5 170.5(4) . . . . ? C2 Fe1 C1 C5 119.2(3) . . . . ? C10 Fe1 C1 C5 -77.8(2) . . . . ? C4 Fe1 C1 C5 38.1(2) . . . . ? C6 Fe1 C1 C11 -1.9(3) . . . . ? C7 Fe1 C1 C11 -43.5(4) . . . . ? C5 Fe1 C1 C11 117.0(4) . . . . ? C3 Fe1 C1 C11 -161.8(3) . . . . ? C9 Fe1 C1 C11 68.3(5) . . . . ? C8 Fe1 C1 C11 -72.4(5) . . . . ? C2 Fe1 C1 C11 -123.7(4) . . . . ? C10 Fe1 C1 C11 39.2(3) . . . . ? C4 Fe1 C1 C11 155.2(3) . . . . ? C5 C1 C2 C3 -0.4(4) . . . . ? C11 C1 C2 C3 177.1(3) . . . . ? Fe1 C1 C2 C3 59.0(3) . . . . ? C5 C1 C2 Fe1 -59.5(2) . . . . ? C11 C1 C2 Fe1 118.1(3) . . . . ? C6 Fe1 C2 C3 164.7(3) . . . . ? C7 Fe1 C2 C3 122.4(3) . . . . ? C1 Fe1 C2 C3 -118.6(3) . . . . ? C5 Fe1 C2 C3 -80.7(3) . . . . ? C9 Fe1 C2 C3 48.8(5) . . . . ? C8 Fe1 C2 C3 81.4(3) . . . . ? C10 Fe1 C2 C3 -163.0(4) . . . . ? C4 Fe1 C2 C3 -36.6(2) . . . . ? C6 Fe1 C2 C1 -76.6(3) . . . . ? C7 Fe1 C2 C1 -119.0(3) . . . . ? C5 Fe1 C2 C1 37.97(19) . . . . ? C3 Fe1 C2 C1 118.6(3) . . . . ? C9 Fe1 C2 C1 167.5(4) . . . . ? C8 Fe1 C2 C1 -160.0(2) . . . . ? C10 Fe1 C2 C1 -44.4(5) . . . . ? C4 Fe1 C2 C1 82.1(2) . . . . ? C1 C2 C3 C4 0.7(4) . . . . ? Fe1 C2 C3 C4 59.7(3) . . . . ? C1 C2 C3 Fe1 -59.0(2) . . . . ? C6 Fe1 C3 C4 -161.6(5) . . . . ? C7 Fe1 C3 C4 162.3(3) . . . . ? C1 Fe1 C3 C4 -82.3(3) . . . . ? C5 Fe1 C3 C4 -37.9(2) . . . . ? C9 Fe1 C3 C4 78.0(3) . . . . ? C8 Fe1 C3 C4 120.5(3) . . . . ? C2 Fe1 C3 C4 -120.4(4) . . . . ? C10 Fe1 C3 C4 43.5(6) . . . . ? C6 Fe1 C3 C2 -41.2(6) . . . . ? C7 Fe1 C3 C2 -77.3(3) . . . . ? C1 Fe1 C3 C2 38.1(2) . . . . ? C5 Fe1 C3 C2 82.5(2) . . . . ? C9 Fe1 C3 C2 -161.6(2) . . . . ? C8 Fe1 C3 C2 -119.1(3) . . . . ? C10 Fe1 C3 C2 163.9(4) . . . . ? C4 Fe1 C3 C2 120.4(4) . . . . ? C2 C3 C4 C5 -0.8(4) . . . . ? Fe1 C3 C4 C5 58.6(2) . . . . ? C2 C3 C4 Fe1 -59.4(3) . . . . ? C6 Fe1 C4 C3 163.7(4) . . . . ? C7 Fe1 C4 C3 -46.7(6) . . . . ? C1 Fe1 C4 C3 81.3(2) . . . . ? C5 Fe1 C4 C3 119.6(3) . . . . ? C9 Fe1 C4 C3 -121.2(3) . . . . ? C8 Fe1 C4 C3 -79.6(3) . . . . ? C2 Fe1 C4 C3 37.3(2) . . . . ? C10 Fe1 C4 C3 -162.4(2) . . . . ? C6 Fe1 C4 C5 44.1(5) . . . . ? C7 Fe1 C4 C5 -166.3(4) . . . . ? C1 Fe1 C4 C5 -38.3(2) . . . . ? C3 Fe1 C4 C5 -119.6(3) . . . . ? C9 Fe1 C4 C5 119.2(2) . . . . ? C8 Fe1 C4 C5 160.8(2) . . . . ? C2 Fe1 C4 C5 -82.3(2) . . . . ? C10 Fe1 C4 C5 78.0(3) . . . . ? C3 C4 C5 C1 0.5(4) . . . . ? Fe1 C4 C5 C1 59.3(2) . . . . ? C3 C4 C5 Fe1 -58.8(3) . . . . ? C2 C1 C5 C4 -0.1(4) . . . . ? C11 C1 C5 C4 -177.7(3) . . . . ? Fe1 C1 C5 C4 -59.8(2) . . . . ? C2 C1 C5 Fe1 59.7(2) . . . . ? C11 C1 C5 Fe1 -118.0(3) . . . . ? C6 Fe1 C5 C4 -162.1(3) . . . . ? C7 Fe1 C5 C4 167.4(4) . . . . ? C1 Fe1 C5 C4 118.6(3) . . . . ? C3 Fe1 C5 C4 37.0(2) . . . . ? C9 Fe1 C5 C4 -80.4(3) . . . . ? C8 Fe1 C5 C4 -51.4(5) . . . . ? C2 Fe1 C5 C4 80.9(2) . . . . ? C10 Fe1 C5 C4 -120.5(2) . . . . ? C6 Fe1 C5 C1 79.3(3) . . . . ? C7 Fe1 C5 C1 48.8(5) . . . . ? C3 Fe1 C5 C1 -81.7(2) . . . . ? C9 Fe1 C5 C1 161.0(2) . . . . ? C8 Fe1 C5 C1 -170.0(4) . . . . ? C2 Fe1 C5 C1 -37.69(18) . . . . ? C10 Fe1 C5 C1 120.9(2) . . . . ? C4 Fe1 C5 C1 -118.6(3) . . . . ? C1 Fe1 C6 C7 -120.6(3) . . . . ? C5 Fe1 C6 C7 -163.1(2) . . . . ? C3 Fe1 C6 C7 -48.0(6) . . . . ? C9 Fe1 C6 C7 81.2(3) . . . . ? C8 Fe1 C6 C7 37.5(3) . . . . ? C2 Fe1 C6 C7 -79.0(3) . . . . ? C10 Fe1 C6 C7 117.9(4) . . . . ? C4 Fe1 C6 C7 164.5(4) . . . . ? C7 Fe1 C6 C10 -117.9(4) . . . . ? C1 Fe1 C6 C10 121.4(2) . . . . ? C5 Fe1 C6 C10 79.0(3) . . . . ? C3 Fe1 C6 C10 -165.9(5) . . . . ? C9 Fe1 C6 C10 -36.8(2) . . . . ? C8 Fe1 C6 C10 -80.5(3) . . . . ? C2 Fe1 C6 C10 163.1(2) . . . . ? C4 Fe1 C6 C10 46.6(5) . . . . ? C10 C6 C7 C8 0.7(5) . . . . ? Fe1 C6 C7 C8 -60.9(3) . . . . ? C10 C6 C7 Fe1 61.6(3) . . . . ? C1 Fe1 C7 C6 77.6(3) . . . . ? C5 Fe1 C7 C6 41.6(5) . . . . ? C3 Fe1 C7 C6 162.4(3) . . . . ? C9 Fe1 C7 C6 -80.9(3) . . . . ? C8 Fe1 C7 C6 -118.5(4) . . . . ? C2 Fe1 C7 C6 120.3(3) . . . . ? C10 Fe1 C7 C6 -38.2(3) . . . . ? C4 Fe1 C7 C6 -162.9(4) . . . . ? C6 Fe1 C7 C8 118.5(4) . . . . ? C1 Fe1 C7 C8 -164.0(2) . . . . ? C5 Fe1 C7 C8 160.1(4) . . . . ? C3 Fe1 C7 C8 -79.1(3) . . . . ? C9 Fe1 C7 C8 37.5(2) . . . . ? C2 Fe1 C7 C8 -121.3(3) . . . . ? C10 Fe1 C7 C8 80.3(3) . . . . ? C4 Fe1 C7 C8 -44.5(6) . . . . ? C6 C7 C8 C9 0.4(5) . . . . ? Fe1 C7 C8 C9 -59.3(3) . . . . ? C6 C7 C8 Fe1 59.7(3) . . . . ? C6 Fe1 C8 C7 -38.4(3) . . . . ? C1 Fe1 C8 C7 39.7(5) . . . . ? C5 Fe1 C8 C7 -158.5(4) . . . . ? C3 Fe1 C8 C7 120.9(3) . . . . ? C9 Fe1 C8 C7 -119.4(4) . . . . ? C2 Fe1 C8 C7 77.5(3) . . . . ? C10 Fe1 C8 C7 -82.3(3) . . . . ? C4 Fe1 C8 C7 163.0(3) . . . . ? C6 Fe1 C8 C9 81.0(3) . . . . ? C7 Fe1 C8 C9 119.4(4) . . . . ? C1 Fe1 C8 C9 159.0(3) . . . . ? C5 Fe1 C8 C9 -39.1(6) . . . . ? C3 Fe1 C8 C9 -119.7(2) . . . . ? C2 Fe1 C8 C9 -163.1(2) . . . . ? C10 Fe1 C8 C9 37.1(2) . . . . ? C4 Fe1 C8 C9 -77.6(3) . . . . ? C7 C8 C9 C10 -1.4(5) . . . . ? Fe1 C8 C9 C10 -60.4(3) . . . . ? C7 C8 C9 Fe1 59.0(3) . . . . ? C6 Fe1 C9 C10 37.6(3) . . . . ? C7 Fe1 C9 C10 81.9(3) . . . . ? C1 Fe1 C9 C10 -40.0(5) . . . . ? C5 Fe1 C9 C10 -76.1(3) . . . . ? C3 Fe1 C9 C10 -160.6(3) . . . . ? C8 Fe1 C9 C10 119.0(4) . . . . ? C2 Fe1 C9 C10 163.0(4) . . . . ? C4 Fe1 C9 C10 -119.1(3) . . . . ? C6 Fe1 C9 C8 -81.4(3) . . . . ? C7 Fe1 C9 C8 -37.1(3) . . . . ? C1 Fe1 C9 C8 -159.0(4) . . . . ? C5 Fe1 C9 C8 164.9(2) . . . . ? C3 Fe1 C9 C8 80.4(3) . . . . ? C2 Fe1 C9 C8 44.0(5) . . . . ? C10 Fe1 C9 C8 -119.0(4) . . . . ? C4 Fe1 C9 C8 121.9(3) . . . . ? C8 C9 C10 C6 1.9(4) . . . . ? Fe1 C9 C10 C6 -58.2(3) . . . . ? C8 C9 C10 Fe1 60.0(3) . . . . ? C7 C6 C10 C9 -1.6(4) . . . . ? Fe1 C6 C10 C9 59.2(3) . . . . ? C7 C6 C10 Fe1 -60.8(3) . . . . ? C6 Fe1 C10 C9 -119.5(4) . . . . ? C7 Fe1 C10 C9 -81.0(3) . . . . ? C1 Fe1 C10 C9 163.8(2) . . . . ? C5 Fe1 C10 C9 121.6(2) . . . . ? C3 Fe1 C10 C9 47.8(6) . . . . ? C8 Fe1 C10 C9 -37.8(2) . . . . ? C2 Fe1 C10 C9 -163.2(4) . . . . ? C4 Fe1 C10 C9 79.4(3) . . . . ? C7 Fe1 C10 C6 38.5(3) . . . . ? C1 Fe1 C10 C6 -76.6(3) . . . . ? C5 Fe1 C10 C6 -118.9(3) . . . . ? C3 Fe1 C10 C6 167.3(4) . . . . ? C9 Fe1 C10 C6 119.5(4) . . . . ? C8 Fe1 C10 C6 81.7(3) . . . . ? C2 Fe1 C10 C6 -43.6(6) . . . . ? C4 Fe1 C10 C6 -161.0(3) . . . . ? C2 C1 C11 O1 165.7(3) . . . . ? C5 C1 C11 O1 -17.1(5) . . . . ? Fe1 C1 C11 O1 -103.6(3) . . . . ? C2 C1 C11 S1 -15.4(5) . . . . ? C5 C1 C11 S1 161.8(3) . . . . ? Fe1 C1 C11 S1 75.3(3) . . . . ? Cu1 S1 C11 O1 6.6(3) . . . . ? Cu1 S1 C11 C1 -172.2(2) . . . . ? S1 Cu1 P1 C24 124.43(12) . . . . ? P2 Cu1 P1 C24 -53.29(12) . . . . ? S1 Cu1 P1 C18 -113.37(11) . . . . ? P2 Cu1 P1 C18 68.91(11) . . . . ? S1 Cu1 P1 C12 4.64(11) . . . . ? P2 Cu1 P1 C12 -173.08(11) . . . . ? C24 P1 C12 C17 173.8(2) . . . . ? C18 P1 C12 C17 64.7(2) . . . . ? Cu1 P1 C12 C17 -59.4(2) . . . . ? C24 P1 C12 C13 -7.3(3) . . . . ? C18 P1 C12 C13 -116.4(2) . . . . ? Cu1 P1 C12 C13 119.6(2) . . . . ? C17 C12 C13 C14 1.4(4) . . . . ? P1 C12 C13 C14 -177.6(2) . . . . ? C12 C13 C14 C15 -1.4(4) . . . . ? C13 C14 C15 C16 0.4(5) . . . . ? C14 C15 C16 C17 0.6(5) . . . . ? C13 C12 C17 C16 -0.3(4) . . . . ? P1 C12 C17 C16 178.7(2) . . . . ? C15 C16 C17 C12 -0.7(5) . . . . ? C24 P1 C18 C19 100.3(3) . . . . ? C12 P1 C18 C19 -152.6(2) . . . . ? Cu1 P1 C18 C19 -27.6(3) . . . . ? C24 P1 C18 C23 -79.4(3) . . . . ? C12 P1 C18 C23 27.7(3) . . . . ? Cu1 P1 C18 C23 152.8(2) . . . . ? C23 C18 C19 C20 -1.4(5) . . . . ? P1 C18 C19 C20 179.0(2) . . . . ? C18 C19 C20 C21 0.4(5) . . . . ? C19 C20 C21 C22 0.1(5) . . . . ? C20 C21 C22 C23 0.4(5) . . . . ? C21 C22 C23 C18 -1.4(5) . . . . ? C19 C18 C23 C22 1.9(5) . . . . ? P1 C18 C23 C22 -178.5(3) . . . . ? C18 P1 C24 C29 1.4(3) . . . . ? C12 P1 C24 C29 -105.6(3) . . . . ? Cu1 P1 C24 C29 128.0(3) . . . . ? C18 P1 C24 C25 -176.3(3) . . . . ? C12 P1 C24 C25 76.6(3) . . . . ? Cu1 P1 C24 C25 -49.8(3) . . . . ? C29 C24 C25 C26 2.2(5) . . . . ? P1 C24 C25 C26 -180.0(3) . . . . ? C24 C25 C26 C27 -1.8(6) . . . . ? C25 C26 C27 C28 -0.2(7) . . . . ? C26 C27 C28 C29 1.9(7) . . . . ? C25 C24 C29 C28 -0.5(5) . . . . ? P1 C24 C29 C28 -178.3(3) . . . . ? C27 C28 C29 C24 -1.5(6) . . . . ? S1 Cu1 P2 C42 -124.15(10) . . . . ? P1 Cu1 P2 C42 53.44(10) . . . . ? S1 Cu1 P2 C30 116.58(10) . . . . ? P1 Cu1 P2 C30 -65.82(10) . . . . ? S1 Cu1 P2 C36 -4.17(11) . . . . ? P1 Cu1 P2 C36 173.42(10) . . . . ? C42 P2 C30 C31 1.5(3) . . . . ? C36 P2 C30 C31 -107.1(2) . . . . ? Cu1 P2 C30 C31 125.8(2) . . . . ? C42 P2 C30 C35 -176.1(2) . . . . ? C36 P2 C30 C35 75.3(2) . . . . ? Cu1 P2 C30 C35 -51.8(2) . . . . ? C35 C30 C31 C32 -0.8(4) . . . . ? P2 C30 C31 C32 -178.3(2) . . . . ? C30 C31 C32 C33 -0.4(4) . . . . ? C31 C32 C33 C34 0.9(4) . . . . ? C32 C33 C34 C35 -0.2(5) . . . . ? C33 C34 C35 C30 -1.0(5) . . . . ? C31 C30 C35 C34 1.4(4) . . . . ? P2 C30 C35 C34 179.2(2) . . . . ? C42 P2 C36 C37 93.7(3) . . . . ? C30 P2 C36 C37 -157.3(2) . . . . ? Cu1 P2 C36 C37 -31.4(3) . . . . ? C42 P2 C36 C41 -85.5(3) . . . . ? C30 P2 C36 C41 23.5(3) . . . . ? Cu1 P2 C36 C41 149.4(2) . . . . ? C41 C36 C37 C38 1.1(5) . . . . ? P2 C36 C37 C38 -178.2(3) . . . . ? C36 C37 C38 C39 -1.4(6) . . . . ? C37 C38 C39 C40 0.9(6) . . . . ? C38 C39 C40 C41 -0.1(5) . . . . ? C39 C40 C41 C36 -0.2(5) . . . . ? C37 C36 C41 C40 -0.3(4) . . . . ? P2 C36 C41 C40 178.9(2) . . . . ? C30 P2 C42 C43 -107.9(2) . . . . ? C36 P2 C42 C43 0.9(3) . . . . ? Cu1 P2 C42 C43 127.5(2) . . . . ? C30 P2 C42 C47 75.0(2) . . . . ? C36 P2 C42 C47 -176.2(2) . . . . ? Cu1 P2 C42 C47 -49.6(2) . . . . ? C47 C42 C43 C44 1.9(4) . . . . ? P2 C42 C43 C44 -175.1(2) . . . . ? C42 C43 C44 C45 -1.3(5) . . . . ? C43 C44 C45 C46 -0.6(5) . . . . ? C44 C45 C46 C47 2.0(5) . . . . ? C45 C46 C47 C42 -1.4(5) . . . . ? C43 C42 C47 C46 -0.5(4) . . . . ? P2 C42 C47 C46 176.7(2) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 31.09 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.019 _refine_diff_density_min -1.180 _refine_diff_density_rms 0.101 #===END data_07040b _database_code_depnum_ccdc_archive 'CCDC 681445' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C76 H63 Cu2 Fe2 O2 P3 Se2, 3(C4 H10 O)' _chemical_formula_sum 'C88 H93 Cu2 Fe2 O5 P3 Se2' _chemical_formula_weight 1720.23 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.7283(6) _cell_length_b 16.8262(5) _cell_length_c 17.1464(6) _cell_angle_alpha 105.192(2) _cell_angle_beta 103.360(2) _cell_angle_gamma 91.768(2) _cell_volume 3970.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 33438 _cell_measurement_theta_min 1.70 _cell_measurement_theta_max 27.48 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.439 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1768 _exptl_absorpt_coefficient_mu 1.915 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4795 _exptl_absorpt_correction_T_max 0.7958 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa-CCD' _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39245 _diffrn_reflns_av_R_equivalents 0.1695 _diffrn_reflns_av_sigmaI/netI 0.1426 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 27.69 _reflns_number_total 18212 _reflns_number_gt 11372 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997-2001)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 2001)' _computing_publication_material SHELXTL/PC _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18212 _refine_ls_number_parameters 919 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1204 _refine_ls_R_factor_gt 0.0653 _refine_ls_wR_factor_ref 0.2000 _refine_ls_wR_factor_gt 0.1621 _refine_ls_goodness_of_fit_ref 0.987 _refine_ls_restrained_S_all 0.987 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.60483(5) 0.73199(4) 0.26685(4) 0.02579(16) Uani 1 1 d . . . Cu2 Cu 0.74094(4) 0.78955(4) 0.21507(3) 0.02238(15) Uani 1 1 d . . . Fe1 Fe 0.44526(6) 1.06826(5) 0.21539(5) 0.0313(2) Uani 1 1 d . . . Fe2 Fe 0.82130(6) 0.41805(4) 0.22858(5) 0.02920(19) Uani 1 1 d . . . Se1 Se 0.57220(4) 0.82923(3) 0.18630(3) 0.02463(13) Uani 1 1 d . . . Se2 Se 0.75198(4) 0.67121(3) 0.28288(3) 0.02528(13) Uani 1 1 d . . . P1 P 0.49437(10) 0.67841(8) 0.31380(8) 0.0262(3) Uani 1 1 d . . . P2 P 0.75032(9) 0.76725(8) 0.08163(7) 0.0210(3) Uani 1 1 d . . . P3 P 0.84355(9) 0.87696(8) 0.32599(7) 0.0217(3) Uani 1 1 d . . . O1 O 0.6045(3) 0.9569(2) 0.3352(2) 0.0365(9) Uani 1 1 d . . . O2 O 0.6325(3) 0.5517(2) 0.1539(2) 0.0385(10) Uani 1 1 d . . . C1 C 0.5602(4) 1.0047(3) 0.2165(3) 0.0271(11) Uani 1 1 d . . . C2 C 0.5871(4) 1.0907(3) 0.2554(3) 0.0314(12) Uani 1 1 d . . . H2A H 0.6237 1.1159 0.3143 0.038 Uiso 1 1 calc R . . C3 C 0.5533(4) 1.1340(3) 0.1959(4) 0.0396(14) Uani 1 1 d . . . H3A H 0.5608 1.1955 0.2063 0.048 Uiso 1 1 calc R . . C4 C 0.5050(4) 1.0771(3) 0.1206(4) 0.0354(13) Uani 1 1 d . . . H4A H 0.4729 1.0910 0.0684 0.043 Uiso 1 1 calc R . . C5 C 0.5086(4) 0.9967(3) 0.1321(3) 0.0314(12) Uani 1 1 d . . . H5A H 0.4802 0.9438 0.0891 0.038 Uiso 1 1 calc R . . C6 C 0.3610(5) 1.0148(5) 0.2697(4) 0.0549(19) Uani 1 1 d . . . H6A H 0.3731 0.9641 0.2891 0.066 Uiso 1 1 calc R . . C7 C 0.3942(5) 1.0975(7) 0.3184(4) 0.077(3) Uani 1 1 d . . . H7A H 0.4307 1.1164 0.3780 0.092 Uiso 1 1 calc R . . C8 C 0.3596(5) 1.1483(5) 0.2642(5) 0.067(2) Uani 1 1 d . . . H8A H 0.3700 1.2100 0.2793 0.080 Uiso 1 1 calc R . . C9 C 0.3088(4) 1.0974(4) 0.1880(5) 0.0519(17) Uani 1 1 d . . . H9A H 0.2781 1.1164 0.1385 0.062 Uiso 1 1 calc R . . C10 C 0.3102(4) 1.0152(4) 0.1906(4) 0.0472(16) Uani 1 1 d . . . H10A H 0.2802 0.9655 0.1438 0.057 Uiso 1 1 calc R . . C11 C 0.5817(4) 0.9399(3) 0.2600(3) 0.0285(12) Uani 1 1 d . . . C12 C 0.7858(4) 0.5144(3) 0.1793(3) 0.0261(11) Uani 1 1 d . . . C13 C 0.7691(4) 0.4380(3) 0.1156(3) 0.0320(12) Uani 1 1 d . . . H13A H 0.7071 0.4137 0.0765 0.038 Uiso 1 1 calc R . . C14 C 0.8553(4) 0.4020(3) 0.1171(3) 0.0373(14) Uani 1 1 d . . . H14A H 0.8648 0.3483 0.0793 0.045 Uiso 1 1 calc R . . C15 C 0.9256(4) 0.4561(3) 0.1830(4) 0.0363(13) Uani 1 1 d . . . H15A H 0.9932 0.4466 0.1996 0.044 Uiso 1 1 calc R . . C16 C 0.8832(4) 0.5242(3) 0.2218(3) 0.0315(12) Uani 1 1 d . . . H16A H 0.9155 0.5716 0.2704 0.038 Uiso 1 1 calc R . . C17 C 0.7573(7) 0.4172(5) 0.3216(5) 0.074(3) Uani 1 1 d . . . H17A H 0.7176 0.4599 0.3449 0.089 Uiso 1 1 calc R . . C18 C 0.7249(5) 0.3444(5) 0.2533(5) 0.060(2) Uani 1 1 d . . . H18A H 0.6588 0.3263 0.2201 0.072 Uiso 1 1 calc R . . C19 C 0.8046(6) 0.3032(4) 0.2430(5) 0.060(2) Uani 1 1 d . . . H19A H 0.8051 0.2500 0.2001 0.072 Uiso 1 1 calc R . . C20 C 0.8825(6) 0.3481(4) 0.3028(4) 0.0579(19) Uani 1 1 d . . . H20A H 0.9483 0.3327 0.3096 0.070 Uiso 1 1 calc R . . C21 C 0.8545(6) 0.4176(5) 0.3504(4) 0.062(2) Uani 1 1 d . . . H21A H 0.8963 0.4610 0.3976 0.074 Uiso 1 1 calc R . . C22 C 0.7132(4) 0.5693(3) 0.1956(3) 0.0298(12) Uani 1 1 d . . . C23 C 0.5308(4) 0.5989(3) 0.3656(3) 0.0300(12) Uani 1 1 d . . . C24 C 0.4870(4) 0.5191(3) 0.3409(3) 0.0365(13) Uani 1 1 d . . . H24A H 0.4339 0.5036 0.2945 0.044 Uiso 1 1 calc R . . C25 C 0.5194(5) 0.4618(4) 0.3825(4) 0.0430(15) Uani 1 1 d . . . H25A H 0.4886 0.4074 0.3643 0.052 Uiso 1 1 calc R . . C26 C 0.5962(5) 0.4826(4) 0.4501(4) 0.0405(15) Uani 1 1 d . . . H26A H 0.6175 0.4433 0.4795 0.049 Uiso 1 1 calc R . . C27 C 0.6411(5) 0.5611(4) 0.4743(4) 0.0443(15) Uani 1 1 d . . . H27A H 0.6945 0.5758 0.5204 0.053 Uiso 1 1 calc R . . C28 C 0.6098(4) 0.6196(4) 0.4325(3) 0.0362(13) Uani 1 1 d . . . H28A H 0.6422 0.6733 0.4495 0.043 Uiso 1 1 calc R . . C29 C 0.3901(4) 0.6283(3) 0.2319(3) 0.0258(11) Uani 1 1 d . . . C30 C 0.2993(4) 0.6332(4) 0.2418(4) 0.0375(14) Uani 1 1 d . . . H30A H 0.2884 0.6655 0.2926 0.045 Uiso 1 1 calc R . . C31 C 0.2251(4) 0.5908(4) 0.1775(4) 0.0479(16) Uani 1 1 d . . . H31A H 0.1630 0.5945 0.1842 0.058 Uiso 1 1 calc R . . C32 C 0.2399(4) 0.5430(4) 0.1035(4) 0.0420(15) Uani 1 1 d . . . H32A H 0.1883 0.5133 0.0600 0.050 Uiso 1 1 calc R . . C33 C 0.3307(4) 0.5385(3) 0.0929(4) 0.0394(14) Uani 1 1 d . . . H33A H 0.3416 0.5061 0.0421 0.047 Uiso 1 1 calc R . . C34 C 0.4041(4) 0.5812(3) 0.1567(3) 0.0334(13) Uani 1 1 d . . . H34A H 0.4660 0.5786 0.1493 0.040 Uiso 1 1 calc R . . C35 C 0.4497(4) 0.7529(3) 0.3909(3) 0.0303(12) Uani 1 1 d . . . C36 C 0.4539(4) 0.8344(3) 0.3901(3) 0.0324(12) Uani 1 1 d . . . H36A H 0.4807 0.8503 0.3504 0.039 Uiso 1 1 calc R . . C37 C 0.4200(4) 0.8936(4) 0.4455(3) 0.0396(14) Uani 1 1 d . . . H37A H 0.4234 0.9495 0.4437 0.048 Uiso 1 1 calc R . . C38 C 0.3813(5) 0.8715(4) 0.5035(3) 0.0427(15) Uani 1 1 d . . . H38A H 0.3587 0.9122 0.5424 0.051 Uiso 1 1 calc R . . C39 C 0.3754(5) 0.7897(4) 0.5049(4) 0.0462(16) Uani 1 1 d . . . H39A H 0.3473 0.7741 0.5439 0.055 Uiso 1 1 calc R . . C40 C 0.4104(4) 0.7306(4) 0.4496(3) 0.0386(14) Uani 1 1 d . . . H40A H 0.4077 0.6748 0.4517 0.046 Uiso 1 1 calc R . . C41 C 0.6453(4) 0.7148(3) 0.0010(3) 0.0238(11) Uani 1 1 d . . . C42 C 0.6245(4) 0.7244(3) -0.0792(3) 0.0292(12) Uani 1 1 d . . . H42A H 0.6615 0.7636 -0.0928 0.035 Uiso 1 1 calc R . . C43 C 0.5490(4) 0.6759(3) -0.1393(3) 0.0345(13) Uani 1 1 d . . . H43A H 0.5334 0.6834 -0.1937 0.041 Uiso 1 1 calc R . . C44 C 0.4969(4) 0.6175(3) -0.1210(3) 0.0335(13) Uani 1 1 d . . . H44A H 0.4478 0.5824 -0.1633 0.040 Uiso 1 1 calc R . . C45 C 0.5162(4) 0.6100(3) -0.0406(3) 0.0295(12) Uani 1 1 d . . . H45A H 0.4783 0.5715 -0.0270 0.035 Uiso 1 1 calc R . . C46 C 0.5905(4) 0.6583(3) 0.0204(3) 0.0279(11) Uani 1 1 d . . . H46A H 0.6038 0.6525 0.0754 0.034 Uiso 1 1 calc R . . C47 C 0.7696(4) 0.8646(3) 0.0574(3) 0.0227(11) Uani 1 1 d . . . C48 C 0.8560(4) 0.8939(3) 0.0500(3) 0.0319(12) Uani 1 1 d . . . H48A H 0.9065 0.8601 0.0527 0.038 Uiso 1 1 calc R . . C49 C 0.8690(4) 0.9716(3) 0.0390(4) 0.0389(14) Uani 1 1 d . . . H49A H 0.9282 0.9902 0.0336 0.047 Uiso 1 1 calc R . . C50 C 0.7969(4) 1.0226(3) 0.0357(3) 0.0368(14) Uani 1 1 d . . . H50A H 0.8057 1.0757 0.0273 0.044 Uiso 1 1 calc R . . C51 C 0.7124(4) 0.9946(3) 0.0448(3) 0.0324(12) Uani 1 1 d . . . H51A H 0.6629 1.0295 0.0441 0.039 Uiso 1 1 calc R . . C52 C 0.6976(4) 0.9170(3) 0.0551(3) 0.0303(12) Uani 1 1 d . . . H52A H 0.6383 0.8990 0.0607 0.036 Uiso 1 1 calc R . . C53 C 0.8416(4) 0.7053(3) 0.0480(3) 0.0254(11) Uani 1 1 d . . . C54 C 0.8914(4) 0.6643(3) 0.1016(3) 0.0302(12) Uani 1 1 d . . . H54A H 0.8783 0.6700 0.1544 0.036 Uiso 1 1 calc R . . C55 C 0.9596(4) 0.6152(3) 0.0796(4) 0.0342(13) Uani 1 1 d . . . H55A H 0.9912 0.5853 0.1159 0.041 Uiso 1 1 calc R . . C56 C 0.9817(4) 0.6096(3) 0.0044(3) 0.0329(13) Uani 1 1 d . . . H56A H 1.0308 0.5782 -0.0101 0.039 Uiso 1 1 calc R . . C57 C 0.9320(4) 0.6501(3) -0.0494(3) 0.0332(13) Uani 1 1 d . . . H57A H 0.9461 0.6448 -0.1017 0.040 Uiso 1 1 calc R . . C58 C 0.8624(4) 0.6980(3) -0.0290(3) 0.0293(12) Uani 1 1 d . . . H58A H 0.8289 0.7257 -0.0667 0.035 Uiso 1 1 calc R . . C59 C 0.8392(3) 0.9881(3) 0.3405(3) 0.0221(10) Uani 1 1 d . . . C60 C 0.8419(4) 1.0437(3) 0.4176(3) 0.0262(11) Uani 1 1 d . . . H60A H 0.8462 1.0238 0.4652 0.031 Uiso 1 1 calc R . . C61 C 0.8384(4) 1.1274(3) 0.4255(3) 0.0311(12) Uani 1 1 d . . . H61A H 0.8409 1.1646 0.4785 0.037 Uiso 1 1 calc R . . C62 C 0.8311(4) 1.1571(3) 0.3564(3) 0.0337(13) Uani 1 1 d . . . H62A H 0.8293 1.2146 0.3616 0.040 Uiso 1 1 calc R . . C63 C 0.8267(5) 1.1017(3) 0.2797(3) 0.0381(14) Uani 1 1 d . . . H63A H 0.8211 1.1214 0.2318 0.046 Uiso 1 1 calc R . . C64 C 0.8302(4) 1.0187(3) 0.2720(3) 0.0318(12) Uani 1 1 d . . . H64A H 0.8264 0.9816 0.2188 0.038 Uiso 1 1 calc R . . C65 C 0.9674(4) 0.8638(3) 0.3291(3) 0.0242(11) Uani 1 1 d . . . C66 C 0.9940(4) 0.7830(3) 0.3111(3) 0.0332(13) Uani 1 1 d . . . H66A H 0.9483 0.7374 0.2982 0.040 Uiso 1 1 calc R . . C67 C 1.0869(4) 0.7691(4) 0.3120(4) 0.0408(14) Uani 1 1 d . . . H67A H 1.1045 0.7142 0.2998 0.049 Uiso 1 1 calc R . . C68 C 1.1530(4) 0.8352(4) 0.3306(3) 0.0426(15) Uani 1 1 d . . . H68A H 1.2164 0.8259 0.3312 0.051 Uiso 1 1 calc R . . C69 C 1.1279(4) 0.9143(4) 0.3483(4) 0.0434(15) Uani 1 1 d . . . H69A H 1.1740 0.9596 0.3613 0.052 Uiso 1 1 calc R . . C70 C 1.0359(4) 0.9287(4) 0.3473(4) 0.0376(13) Uani 1 1 d . . . H70A H 1.0194 0.9839 0.3592 0.045 Uiso 1 1 calc R . . C71 C 0.8309(4) 0.8643(3) 0.4253(3) 0.0235(11) Uani 1 1 d . . . C72 C 0.7410(4) 0.8588(3) 0.4376(3) 0.0285(12) Uani 1 1 d . . . H72A H 0.6885 0.8592 0.3935 0.034 Uiso 1 1 calc R . . C73 C 0.7269(4) 0.8529(3) 0.5128(3) 0.0340(13) Uani 1 1 d . . . H73A H 0.6650 0.8501 0.5202 0.041 Uiso 1 1 calc R . . C74 C 0.8015(5) 0.8509(4) 0.5769(3) 0.0380(14) Uani 1 1 d . . . H74A H 0.7917 0.8470 0.6287 0.046 Uiso 1 1 calc R . . C75 C 0.8910(4) 0.8548(3) 0.5653(3) 0.0372(14) Uani 1 1 d . . . H75A H 0.9428 0.8522 0.6091 0.045 Uiso 1 1 calc R . . C76 C 0.9061(4) 0.8625(3) 0.4908(3) 0.0307(12) Uani 1 1 d . . . H76A H 0.9683 0.8666 0.4844 0.037 Uiso 1 1 calc R . . O1S O 0.7726(3) 1.1951(2) -0.0503(2) 0.0418(10) Uani 1 1 d . . . C1S C 0.6435(5) 1.2172(4) 0.0119(4) 0.0496(17) Uani 1 1 d . . . H1SA H 0.5806 1.2362 0.0054 0.074 Uiso 1 1 calc R . . H1SB H 0.6850 1.2519 0.0638 0.074 Uiso 1 1 calc R . . H1SC H 0.6402 1.1596 0.0140 0.074 Uiso 1 1 calc R . . C2S C 0.6814(4) 1.2234(4) -0.0607(4) 0.0473(16) Uani 1 1 d . . . H2SA H 0.6394 1.1891 -0.1134 0.057 Uiso 1 1 calc R . . H2SB H 0.6850 1.2815 -0.0631 0.057 Uiso 1 1 calc R . . C3S C 0.8148(5) 1.2014(4) -0.1154(4) 0.0522(17) Uani 1 1 d . . . H3SA H 0.8257 1.2603 -0.1137 0.063 Uiso 1 1 calc R . . H3SB H 0.7727 1.1721 -0.1702 0.063 Uiso 1 1 calc R . . C4S C 0.9055(5) 1.1641(5) -0.1043(4) 0.0588(19) Uani 1 1 d . . . H4SA H 0.9354 1.1687 -0.1487 0.088 Uiso 1 1 calc R . . H4SB H 0.8941 1.1057 -0.1070 0.088 Uiso 1 1 calc R . . H4SC H 0.9468 1.1934 -0.0499 0.088 Uiso 1 1 calc R . . O2S O 0.9691(4) 0.4022(3) 0.5531(3) 0.0664(14) Uani 1 1 d . . . C5S C 0.8359(8) 0.4404(5) 0.6027(6) 0.092(3) Uani 1 1 d . . . H5SA H 0.7720 0.4219 0.6025 0.138 Uiso 1 1 calc R . . H5SB H 0.8344 0.4882 0.5801 0.138 Uiso 1 1 calc R . . H5SC H 0.8750 0.4560 0.6600 0.138 Uiso 1 1 calc R . . C6S C 0.8745(7) 0.3740(5) 0.5519(5) 0.075(3) Uani 1 1 d . . . H6SA H 0.8351 0.3577 0.4939 0.090 Uiso 1 1 calc R . . H6SB H 0.8755 0.3252 0.5740 0.090 Uiso 1 1 calc R . . C7S C 1.0157(6) 0.3367(4) 0.5152(4) 0.065(2) Uani 1 1 d . . . H7SA H 0.9758 0.3060 0.4598 0.077 Uiso 1 1 calc R . . H7SB H 1.0284 0.2979 0.5501 0.077 Uiso 1 1 calc R . . C8S C 1.1061(6) 0.3715(4) 0.5057(5) 0.067(2) Uani 1 1 d . . . H8SA H 1.1390 0.3263 0.4794 0.101 Uiso 1 1 calc R . . H8SB H 1.1454 0.4016 0.5607 0.101 Uiso 1 1 calc R . . H8SC H 1.0930 0.4095 0.4706 0.101 Uiso 1 1 calc R . . O3S O 0.8629(4) 0.7232(3) -0.2164(3) 0.0729(16) Uani 1 1 d . . . C9S C 0.7445(6) 0.6125(5) -0.2688(5) 0.080(3) Uani 1 1 d . . . H9SA H 0.7074 0.5758 -0.3218 0.120 Uiso 1 1 calc R . . H9SB H 0.7024 0.6430 -0.2378 0.120 Uiso 1 1 calc R . . H9SC H 0.7809 0.5794 -0.2359 0.120 Uiso 1 1 calc R . . C10S C 0.8072(6) 0.6700(5) -0.2851(4) 0.066(2) Uani 1 1 d . . . H10B H 0.8474 0.6382 -0.3185 0.079 Uiso 1 1 calc R . . H86C H 0.7696 0.7022 -0.3192 0.079 Uiso 1 1 calc R . . C11S C 0.9205(5) 0.7860(4) -0.2237(4) 0.0588(19) Uani 1 1 d . . . H11B H 0.9576 0.7607 -0.2635 0.071 Uiso 1 1 calc R . . H11C H 0.8800 0.8230 -0.2492 0.071 Uiso 1 1 calc R . . C12S C 0.9808(9) 0.8334(8) -0.1538(6) 0.168(7) Uani 1 1 d . . . H12B H 1.0158 0.8759 -0.1678 0.252 Uiso 1 1 calc R . . H12C H 1.0247 0.7987 -0.1294 0.252 Uiso 1 1 calc R . . H12D H 0.9457 0.8599 -0.1136 0.252 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0232(3) 0.0279(3) 0.0284(3) 0.0095(3) 0.0081(3) 0.0076(3) Cu2 0.0198(3) 0.0268(3) 0.0191(3) 0.0053(2) 0.0027(2) 0.0047(2) Fe1 0.0237(4) 0.0369(4) 0.0366(4) 0.0133(3) 0.0089(4) 0.0143(3) Fe2 0.0317(5) 0.0287(4) 0.0302(4) 0.0118(3) 0.0083(4) 0.0105(3) Se1 0.0215(3) 0.0281(3) 0.0247(3) 0.0082(2) 0.0045(2) 0.0098(2) Se2 0.0225(3) 0.0259(3) 0.0295(3) 0.0108(2) 0.0062(2) 0.0083(2) P1 0.0226(7) 0.0304(7) 0.0277(7) 0.0105(6) 0.0069(6) 0.0063(6) P2 0.0174(6) 0.0262(7) 0.0192(6) 0.0060(5) 0.0039(5) 0.0082(5) P3 0.0195(7) 0.0246(6) 0.0191(6) 0.0055(5) 0.0011(5) 0.0051(5) O1 0.046(3) 0.035(2) 0.0227(19) 0.0066(16) -0.0026(18) 0.0130(18) O2 0.029(2) 0.028(2) 0.053(2) 0.0099(18) 0.0007(19) 0.0064(17) C1 0.029(3) 0.032(3) 0.028(3) 0.013(2) 0.016(2) 0.015(2) C2 0.030(3) 0.028(3) 0.033(3) 0.009(2) 0.001(2) 0.004(2) C3 0.033(3) 0.031(3) 0.062(4) 0.022(3) 0.016(3) 0.010(3) C4 0.031(3) 0.048(3) 0.039(3) 0.027(3) 0.011(3) 0.013(3) C5 0.028(3) 0.035(3) 0.034(3) 0.014(2) 0.009(2) 0.010(2) C6 0.035(4) 0.097(6) 0.057(4) 0.048(4) 0.026(3) 0.025(4) C7 0.037(4) 0.157(9) 0.039(4) 0.009(5) 0.029(3) 0.035(5) C8 0.045(5) 0.053(4) 0.095(6) -0.004(4) 0.031(5) 0.021(4) C9 0.025(3) 0.074(5) 0.067(5) 0.033(4) 0.012(3) 0.022(3) C10 0.024(3) 0.067(4) 0.062(4) 0.034(4) 0.012(3) 0.010(3) C11 0.019(3) 0.038(3) 0.027(3) 0.010(2) 0.000(2) 0.011(2) C12 0.030(3) 0.023(3) 0.030(3) 0.012(2) 0.010(2) 0.014(2) C13 0.038(3) 0.033(3) 0.029(3) 0.016(2) 0.009(3) 0.010(2) C14 0.045(4) 0.035(3) 0.036(3) 0.009(2) 0.020(3) 0.015(3) C15 0.026(3) 0.038(3) 0.050(4) 0.013(3) 0.016(3) 0.012(2) C16 0.023(3) 0.032(3) 0.040(3) 0.009(2) 0.011(2) 0.006(2) C17 0.108(8) 0.077(6) 0.086(6) 0.054(5) 0.077(6) 0.046(5) C18 0.038(4) 0.076(5) 0.082(5) 0.059(5) 0.007(4) -0.001(4) C19 0.075(6) 0.036(4) 0.073(5) 0.037(3) 0.002(4) 0.004(4) C20 0.060(5) 0.064(5) 0.056(4) 0.039(4) -0.001(4) 0.020(4) C21 0.073(6) 0.074(5) 0.043(4) 0.026(4) 0.010(4) 0.007(4) C22 0.026(3) 0.027(3) 0.043(3) 0.017(2) 0.011(3) 0.009(2) C23 0.025(3) 0.037(3) 0.031(3) 0.011(2) 0.010(2) 0.009(2) C24 0.037(4) 0.031(3) 0.038(3) 0.011(2) 0.003(3) 0.002(3) C25 0.050(4) 0.039(3) 0.045(4) 0.017(3) 0.015(3) 0.008(3) C26 0.046(4) 0.047(4) 0.043(3) 0.031(3) 0.017(3) 0.019(3) C27 0.041(4) 0.067(4) 0.030(3) 0.024(3) 0.005(3) 0.011(3) C28 0.033(3) 0.042(3) 0.032(3) 0.013(3) 0.003(3) 0.002(3) C29 0.026(3) 0.027(3) 0.027(3) 0.010(2) 0.008(2) 0.014(2) C30 0.019(3) 0.048(3) 0.038(3) 0.003(3) 0.005(3) 0.006(3) C31 0.024(3) 0.058(4) 0.058(4) 0.013(3) 0.006(3) 0.003(3) C32 0.035(4) 0.038(3) 0.043(3) 0.009(3) -0.008(3) 0.007(3) C33 0.040(4) 0.038(3) 0.035(3) 0.007(3) 0.002(3) 0.016(3) C34 0.024(3) 0.036(3) 0.038(3) 0.007(2) 0.007(3) 0.010(2) C35 0.027(3) 0.030(3) 0.035(3) 0.011(2) 0.006(2) 0.005(2) C36 0.030(3) 0.036(3) 0.031(3) 0.009(2) 0.009(2) 0.008(2) C37 0.040(4) 0.039(3) 0.036(3) 0.008(3) 0.005(3) 0.010(3) C38 0.041(4) 0.051(4) 0.030(3) 0.000(3) 0.008(3) 0.017(3) C39 0.053(4) 0.051(4) 0.039(3) 0.008(3) 0.022(3) 0.013(3) C40 0.044(4) 0.039(3) 0.038(3) 0.011(3) 0.017(3) 0.010(3) C41 0.025(3) 0.023(2) 0.020(2) 0.000(2) 0.006(2) 0.011(2) C42 0.027(3) 0.033(3) 0.026(3) 0.004(2) 0.006(2) 0.003(2) C43 0.033(3) 0.038(3) 0.025(3) 0.003(2) -0.002(2) 0.011(3) C44 0.023(3) 0.029(3) 0.036(3) -0.001(2) -0.007(2) 0.002(2) C45 0.026(3) 0.028(3) 0.034(3) 0.011(2) 0.004(2) 0.006(2) C46 0.027(3) 0.029(3) 0.027(3) 0.008(2) 0.006(2) 0.008(2) C47 0.025(3) 0.027(3) 0.016(2) 0.0052(19) 0.005(2) 0.007(2) C48 0.021(3) 0.034(3) 0.042(3) 0.009(2) 0.010(2) 0.008(2) C49 0.030(3) 0.036(3) 0.051(4) 0.011(3) 0.013(3) 0.000(3) C50 0.048(4) 0.029(3) 0.036(3) 0.011(2) 0.012(3) 0.003(3) C51 0.034(3) 0.029(3) 0.036(3) 0.013(2) 0.006(3) 0.010(2) C52 0.023(3) 0.039(3) 0.032(3) 0.014(2) 0.006(2) 0.010(2) C53 0.021(3) 0.029(3) 0.025(3) 0.007(2) 0.003(2) 0.005(2) C54 0.024(3) 0.039(3) 0.031(3) 0.014(2) 0.008(2) 0.010(2) C55 0.025(3) 0.040(3) 0.045(3) 0.023(3) 0.010(3) 0.018(2) C56 0.033(3) 0.028(3) 0.042(3) 0.011(2) 0.015(3) 0.010(2) C57 0.035(3) 0.038(3) 0.030(3) 0.008(2) 0.015(3) 0.016(3) C58 0.028(3) 0.035(3) 0.029(3) 0.015(2) 0.007(2) 0.011(2) C59 0.018(3) 0.027(3) 0.021(2) 0.005(2) 0.006(2) 0.003(2) C60 0.025(3) 0.028(3) 0.024(3) 0.008(2) 0.001(2) 0.004(2) C61 0.035(3) 0.027(3) 0.028(3) 0.005(2) 0.004(2) 0.008(2) C62 0.036(3) 0.022(3) 0.040(3) 0.008(2) 0.004(3) 0.005(2) C63 0.054(4) 0.034(3) 0.031(3) 0.017(2) 0.012(3) 0.008(3) C64 0.040(4) 0.031(3) 0.026(3) 0.010(2) 0.009(3) 0.007(2) C65 0.021(3) 0.034(3) 0.013(2) 0.004(2) -0.001(2) 0.003(2) C66 0.023(3) 0.037(3) 0.039(3) 0.010(2) 0.006(2) 0.003(2) C67 0.029(3) 0.044(3) 0.045(3) 0.009(3) 0.004(3) 0.015(3) C68 0.026(3) 0.070(4) 0.029(3) 0.008(3) 0.008(3) 0.012(3) C69 0.026(3) 0.054(4) 0.044(4) 0.004(3) 0.007(3) -0.005(3) C70 0.029(3) 0.039(3) 0.045(3) 0.010(3) 0.011(3) 0.009(3) C71 0.024(3) 0.019(2) 0.027(3) 0.007(2) 0.004(2) 0.003(2) C72 0.031(3) 0.029(3) 0.026(3) 0.008(2) 0.006(2) 0.004(2) C73 0.031(3) 0.042(3) 0.031(3) 0.011(2) 0.011(3) 0.008(3) C74 0.048(4) 0.046(3) 0.025(3) 0.014(2) 0.014(3) 0.007(3) C75 0.038(4) 0.042(3) 0.030(3) 0.011(3) 0.004(3) 0.010(3) C76 0.029(3) 0.034(3) 0.029(3) 0.010(2) 0.002(2) 0.006(2) O1S 0.026(2) 0.047(2) 0.051(2) 0.022(2) -0.006(2) 0.0080(18) C1S 0.039(4) 0.046(4) 0.053(4) 0.001(3) 0.004(3) 0.015(3) C2S 0.034(4) 0.041(4) 0.061(4) 0.015(3) -0.003(3) 0.013(3) C3S 0.040(4) 0.064(4) 0.058(4) 0.032(4) 0.004(3) 0.007(3) C4S 0.040(4) 0.075(5) 0.057(4) 0.018(4) 0.002(4) 0.013(4) O2S 0.058(4) 0.061(3) 0.072(3) 0.016(3) 0.002(3) 0.009(3) C5S 0.117(9) 0.067(6) 0.105(7) 0.031(5) 0.041(7) 0.025(6) C6S 0.104(8) 0.068(5) 0.067(5) 0.033(4) 0.029(5) 0.017(5) C7S 0.080(6) 0.053(4) 0.051(4) 0.011(3) 0.003(4) 0.013(4) C8S 0.082(6) 0.056(5) 0.059(5) 0.011(4) 0.014(4) 0.008(4) O3S 0.070(4) 0.100(4) 0.040(3) 0.016(3) 0.004(3) -0.027(3) C9S 0.063(6) 0.091(6) 0.077(6) 0.008(5) 0.019(5) -0.018(5) C10S 0.064(6) 0.080(5) 0.049(4) 0.007(4) 0.017(4) -0.003(4) C11S 0.057(5) 0.068(5) 0.059(4) 0.028(4) 0.018(4) 0.002(4) C12S 0.169(13) 0.191(13) 0.096(8) -0.045(8) 0.054(8) -0.134(11) _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 Cu1 P1 2.2366(14) . ? Cu1 Se1 2.3962(8) . ? Cu1 Se2 2.4140(8) . ? Cu1 Cu2 2.6265(9) . ? Cu2 P2 2.2571(13) . ? Cu2 P3 2.2655(13) . ? Cu2 Se2 2.5474(8) . ? Cu2 Se1 2.5640(8) . ? Fe1 C7 2.027(6) . ? Fe1 C8 2.027(7) . ? Fe1 C6 2.030(6) . ? Fe1 C1 2.029(5) . ? Fe1 C2 2.033(6) . ? Fe1 C5 2.036(5) . ? Fe1 C3 2.049(6) . ? Fe1 C4 2.053(5) . ? Fe1 C10 2.057(6) . ? Fe1 C9 2.060(6) . ? Fe2 C16 2.022(5) . ? Fe2 C19 2.027(6) . ? Fe2 C13 2.031(5) . ? Fe2 C21 2.034(7) . ? Fe2 C15 2.034(6) . ? Fe2 C20 2.034(6) . ? Fe2 C17 2.035(6) . ? Fe2 C14 2.039(5) . ? Fe2 C18 2.043(6) . ? Fe2 C12 2.045(5) . ? Se1 C11 1.937(5) . ? Se2 C22 1.925(5) . ? P1 C23 1.821(5) . ? P1 C35 1.826(5) . ? P1 C29 1.828(5) . ? P2 C47 1.822(5) . ? P2 C53 1.832(5) . ? P2 C41 1.837(5) . ? P3 C71 1.821(5) . ? P3 C59 1.826(5) . ? P3 C65 1.834(5) . ? O1 C11 1.209(6) . ? O2 C22 1.218(6) . ? C1 C2 1.425(7) . ? C1 C5 1.441(7) . ? C1 C11 1.478(7) . ? C2 C3 1.413(8) . ? C2 H2A 1.0000 . ? C3 C4 1.406(8) . ? C3 H3A 1.0000 . ? C4 C5 1.418(7) . ? C4 H4A 1.0000 . ? C5 H5A 1.0000 . ? C6 C10 1.391(9) . ? C6 C7 1.426(11) . ? C6 H6A 1.0000 . ? C7 C8 1.440(11) . ? C7 H7A 1.0000 . ? C8 C9 1.387(10) . ? C8 H8A 1.0000 . ? C9 C10 1.396(9) . ? C9 H9A 1.0000 . ? C10 H10A 1.0000 . ? C12 C13 1.423(7) . ? C12 C16 1.434(7) . ? C12 C22 1.463(7) . ? C13 C14 1.421(8) . ? C13 H13A 1.0000 . ? C14 C15 1.429(8) . ? C14 H14A 1.0000 . ? C15 C16 1.409(7) . ? C15 H15A 1.0000 . ? C16 H16A 1.0000 . ? C17 C21 1.402(11) . ? C17 C18 1.433(11) . ? C17 H17A 1.0000 . ? C18 C19 1.404(10) . ? C18 H18A 1.0000 . ? C19 C20 1.392(10) . ? C19 H19A 1.0000 . ? C20 C21 1.373(10) . ? C20 H20A 1.0000 . ? C21 H21A 1.0000 . ? C23 C24 1.386(7) . ? C23 C28 1.392(8) . ? C24 C25 1.376(8) . ? C24 H24A 0.9500 . ? C25 C26 1.380(8) . ? C25 H25A 0.9500 . ? C26 C27 1.374(8) . ? C26 H26A 0.9500 . ? C27 C28 1.393(8) . ? C27 H27A 0.9500 . ? C28 H28A 0.9500 . ? C29 C30 1.389(7) . ? C29 C34 1.390(7) . ? C30 C31 1.379(8) . ? C30 H30A 0.9500 . ? C31 C32 1.381(8) . ? C31 H31A 0.9500 . ? C32 C33 1.392(8) . ? C32 H32A 0.9500 . ? C33 C34 1.369(8) . ? C33 H33A 0.9500 . ? C34 H34A 0.9500 . ? C35 C36 1.376(7) . ? C35 C40 1.394(7) . ? C36 C37 1.376(7) . ? C36 H36A 0.9500 . ? C37 C38 1.377(8) . ? C37 H37A 0.9500 . ? C38 C39 1.382(9) . ? C38 H38A 0.9500 . ? C39 C40 1.385(8) . ? C39 H39A 0.9500 . ? C40 H40A 0.9500 . ? C41 C46 1.381(7) . ? C41 C42 1.391(7) . ? C42 C43 1.392(7) . ? C42 H42A 0.9500 . ? C43 C44 1.371(8) . ? C43 H43A 0.9500 . ? C44 C45 1.382(7) . ? C44 H44A 0.9500 . ? C45 C46 1.386(7) . ? C45 H45A 0.9500 . ? C46 H46A 0.9500 . ? C47 C48 1.395(7) . ? C47 C52 1.400(7) . ? C48 C49 1.382(7) . ? C48 H48A 0.9500 . ? C49 C50 1.387(8) . ? C49 H49A 0.9500 . ? C50 C51 1.375(8) . ? C50 H50A 0.9500 . ? C51 C52 1.380(7) . ? C51 H51A 0.9500 . ? C52 H52A 0.9500 . ? C53 C54 1.382(7) . ? C53 C58 1.399(7) . ? C54 C55 1.378(7) . ? C54 H54A 0.9500 . ? C55 C56 1.383(7) . ? C55 H55A 0.9500 . ? C56 C57 1.377(8) . ? C56 H56A 0.9500 . ? C57 C58 1.375(7) . ? C57 H57A 0.9500 . ? C58 H58A 0.9500 . ? C59 C64 1.381(7) . ? C59 C60 1.396(6) . ? C60 C61 1.382(7) . ? C60 H60A 0.9500 . ? C61 C62 1.386(7) . ? C61 H61A 0.9500 . ? C62 C63 1.384(7) . ? C62 H62A 0.9500 . ? C63 C64 1.373(7) . ? C63 H63A 0.9500 . ? C64 H64A 0.9500 . ? C65 C70 1.384(7) . ? C65 C66 1.403(7) . ? C66 C67 1.391(8) . ? C66 H66A 0.9500 . ? C67 C68 1.375(8) . ? C67 H67A 0.9500 . ? C68 C69 1.368(9) . ? C68 H68A 0.9500 . ? C69 C70 1.380(8) . ? C69 H69A 0.9500 . ? C70 H70A 0.9500 . ? C71 C72 1.392(7) . ? C71 C76 1.390(7) . ? C72 C73 1.381(7) . ? C72 H72A 0.9500 . ? C73 C74 1.371(8) . ? C73 H73A 0.9500 . ? C74 C75 1.379(8) . ? C74 H74A 0.9500 . ? C75 C76 1.384(7) . ? C75 H75A 0.9500 . ? C76 H76A 0.9500 . ? O1S C3S 1.423(7) . ? O1S C2S 1.426(7) . ? C1S C2S 1.502(9) . ? C1S H1SA 0.9800 . ? C1S H1SB 0.9800 . ? C1S H1SC 0.9800 . ? C2S H2SA 0.9900 . ? C2S H2SB 0.9900 . ? C3S C4S 1.487(9) . ? C3S H3SA 0.9900 . ? C3S H3SB 0.9900 . ? C4S H4SA 0.9800 . ? C4S H4SB 0.9800 . ? C4S H4SC 0.9800 . ? O2S C7S 1.408(8) . ? O2S C6S 1.452(10) . ? C5S C6S 1.444(10) . ? C5S H5SA 0.9800 . ? C5S H5SB 0.9800 . ? C5S H5SC 0.9800 . ? C6S H6SA 0.9900 . ? C6S H6SB 0.9900 . ? C7S C8S 1.498(10) . ? C7S H7SA 0.9900 . ? C7S H7SB 0.9900 . ? C8S H8SA 0.9800 . ? C8S H8SB 0.9800 . ? C8S H8SC 0.9800 . ? O3S C10S 1.348(8) . ? O3S C11S 1.383(8) . ? C9S C10S 1.440(10) . ? C9S H9SA 0.9800 . ? C9S H9SB 0.9800 . ? C9S H9SC 0.9800 . ? C10S H10B 0.9900 . ? C10S H86C 0.9900 . ? C11S C12S 1.351(11) . ? C11S H11B 0.9900 . ? C11S H11C 0.9900 . ? C12S H12B 0.9800 . ? C12S H12C 0.9800 . ? C12S H12D 0.9800 . ? 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 P1 Cu1 Se1 121.97(5) . . ? P1 Cu1 Se2 116.31(4) . . ? Se1 Cu1 Se2 121.07(3) . . ? P1 Cu1 Cu2 176.84(5) . . ? Se1 Cu1 Cu2 61.19(2) . . ? Se2 Cu1 Cu2 60.54(2) . . ? P2 Cu2 P3 124.23(5) . . ? P2 Cu2 Se2 120.42(4) . . ? P3 Cu2 Se2 93.18(4) . . ? P2 Cu2 Se1 94.39(4) . . ? P3 Cu2 Se1 115.59(4) . . ? Se2 Cu2 Se1 110.04(3) . . ? P2 Cu2 Cu1 126.73(4) . . ? P3 Cu2 Cu1 108.81(4) . . ? Se2 Cu2 Cu1 55.60(2) . . ? Se1 Cu2 Cu1 54.97(2) . . ? C7 Fe1 C8 41.6(3) . . ? C7 Fe1 C6 41.2(3) . . ? C8 Fe1 C6 68.2(3) . . ? C7 Fe1 C1 119.3(3) . . ? C8 Fe1 C1 156.3(3) . . ? C6 Fe1 C1 107.1(2) . . ? C7 Fe1 C2 106.8(3) . . ? C8 Fe1 C2 121.5(3) . . ? C6 Fe1 C2 125.6(2) . . ? C1 Fe1 C2 41.1(2) . . ? C7 Fe1 C5 155.2(3) . . ? C8 Fe1 C5 161.3(3) . . ? C6 Fe1 C5 120.2(3) . . ? C1 Fe1 C5 41.5(2) . . ? C2 Fe1 C5 69.0(2) . . ? C7 Fe1 C3 125.6(3) . . ? C8 Fe1 C3 109.0(3) . . ? C6 Fe1 C3 163.2(3) . . ? C1 Fe1 C3 68.5(2) . . ? C2 Fe1 C3 40.5(2) . . ? C5 Fe1 C3 68.0(2) . . ? C7 Fe1 C4 162.5(3) . . ? C8 Fe1 C4 125.3(3) . . ? C6 Fe1 C4 155.2(3) . . ? C1 Fe1 C4 68.9(2) . . ? C2 Fe1 C4 68.4(2) . . ? C5 Fe1 C4 40.6(2) . . ? C3 Fe1 C4 40.1(2) . . ? C7 Fe1 C10 68.6(3) . . ? C8 Fe1 C10 67.3(3) . . ? C6 Fe1 C10 39.8(2) . . ? C1 Fe1 C10 124.8(2) . . ? C2 Fe1 C10 162.1(2) . . ? C5 Fe1 C10 107.4(3) . . ? C3 Fe1 C10 156.0(3) . . ? C4 Fe1 C10 121.1(3) . . ? C7 Fe1 C9 68.4(3) . . ? C8 Fe1 C9 39.7(3) . . ? C6 Fe1 C9 66.8(3) . . ? C1 Fe1 C9 161.7(3) . . ? C2 Fe1 C9 156.5(2) . . ? C5 Fe1 C9 125.1(3) . . ? C3 Fe1 C9 122.3(3) . . ? C4 Fe1 C9 108.9(3) . . ? C10 Fe1 C9 39.6(3) . . ? C16 Fe2 C19 160.8(3) . . ? C16 Fe2 C13 69.2(2) . . ? C19 Fe2 C13 119.9(3) . . ? C16 Fe2 C21 107.5(3) . . ? C19 Fe2 C21 67.3(3) . . ? C13 Fe2 C21 167.1(3) . . ? C16 Fe2 C15 40.6(2) . . ? C19 Fe2 C15 123.6(3) . . ? C13 Fe2 C15 68.9(2) . . ? C21 Fe2 C15 117.3(3) . . ? C16 Fe2 C20 124.3(3) . . ? C19 Fe2 C20 40.1(3) . . ? C13 Fe2 C20 152.7(3) . . ? C21 Fe2 C20 39.5(3) . . ? C15 Fe2 C20 105.0(3) . . ? C16 Fe2 C17 121.1(3) . . ? C19 Fe2 C17 67.9(3) . . ? C13 Fe2 C17 129.8(3) . . ? C21 Fe2 C17 40.3(3) . . ? C15 Fe2 C17 153.1(3) . . ? C20 Fe2 C17 67.2(3) . . ? C16 Fe2 C14 69.0(2) . . ? C19 Fe2 C14 106.0(3) . . ? C13 Fe2 C14 40.9(2) . . ? C21 Fe2 C14 150.9(3) . . ? C15 Fe2 C14 41.1(2) . . ? C20 Fe2 C14 117.1(3) . . ? C17 Fe2 C14 165.7(4) . . ? C16 Fe2 C18 157.0(3) . . ? C19 Fe2 C18 40.4(3) . . ? C13 Fe2 C18 109.5(3) . . ? C21 Fe2 C18 68.4(3) . . ? C15 Fe2 C18 161.9(3) . . ? C20 Fe2 C18 67.8(3) . . ? C17 Fe2 C18 41.2(3) . . ? C14 Fe2 C18 125.9(3) . . ? C16 Fe2 C12 41.3(2) . . ? C19 Fe2 C12 155.9(3) . . ? C13 Fe2 C12 40.9(2) . . ? C21 Fe2 C12 128.7(3) . . ? C15 Fe2 C12 68.8(2) . . ? C20 Fe2 C12 163.6(3) . . ? C17 Fe2 C12 111.2(3) . . ? C14 Fe2 C12 68.8(2) . . ? C18 Fe2 C12 122.6(3) . . ? C11 Se1 Cu1 109.80(15) . . ? C11 Se1 Cu2 103.66(16) . . ? Cu1 Se1 Cu2 63.84(2) . . ? C22 Se2 Cu1 98.75(17) . . ? C22 Se2 Cu2 107.87(16) . . ? Cu1 Se2 Cu2 63.86(2) . . ? C23 P1 C35 103.2(2) . . ? C23 P1 C29 103.9(2) . . ? C35 P1 C29 104.8(2) . . ? C23 P1 Cu1 115.01(18) . . ? C35 P1 Cu1 114.87(17) . . ? C29 P1 Cu1 113.74(17) . . ? C47 P2 C53 104.6(2) . . ? C47 P2 C41 103.6(2) . . ? C53 P2 C41 101.4(2) . . ? C47 P2 Cu2 111.06(15) . . ? C53 P2 Cu2 118.34(17) . . ? C41 P2 Cu2 116.17(16) . . ? C71 P3 C59 102.8(2) . . ? C71 P3 C65 103.9(2) . . ? C59 P3 C65 102.7(2) . . ? C71 P3 Cu2 112.82(16) . . ? C59 P3 Cu2 118.22(16) . . ? C65 P3 Cu2 114.59(15) . . ? C2 C1 C5 107.1(4) . . ? C2 C1 C11 123.6(5) . . ? C5 C1 C11 129.2(5) . . ? C2 C1 Fe1 69.6(3) . . ? C5 C1 Fe1 69.5(3) . . ? C11 C1 Fe1 124.6(4) . . ? C3 C2 C1 107.9(5) . . ? C3 C2 Fe1 70.4(3) . . ? C1 C2 Fe1 69.3(3) . . ? C3 C2 H2A 126.0 . . ? C1 C2 H2A 126.0 . . ? Fe1 C2 H2A 126.0 . . ? C4 C3 C2 109.0(5) . . ? C4 C3 Fe1 70.1(3) . . ? C2 C3 Fe1 69.1(3) . . ? C4 C3 H3A 125.5 . . ? C2 C3 H3A 125.5 . . ? Fe1 C3 H3A 125.5 . . ? C3 C4 C5 108.0(5) . . ? C3 C4 Fe1 69.8(3) . . ? C5 C4 Fe1 69.1(3) . . ? C3 C4 H4A 126.0 . . ? C5 C4 H4A 126.0 . . ? Fe1 C4 H4A 126.0 . . ? C4 C5 C1 107.8(5) . . ? C4 C5 Fe1 70.4(3) . . ? C1 C5 Fe1 69.0(3) . . ? C4 C5 H5A 126.1 . . ? C1 C5 H5A 126.1 . . ? Fe1 C5 H5A 126.1 . . ? C10 C6 C7 109.6(7) . . ? C10 C6 Fe1 71.2(3) . . ? C7 C6 Fe1 69.3(4) . . ? C10 C6 H6A 125.2 . . ? C7 C6 H6A 125.2 . . ? Fe1 C6 H6A 125.2 . . ? C6 C7 C8 104.9(6) . . ? C6 C7 Fe1 69.5(4) . . ? C8 C7 Fe1 69.2(4) . . ? C6 C7 H7A 127.5 . . ? C8 C7 H7A 127.5 . . ? Fe1 C7 H7A 127.5 . . ? C9 C8 C7 108.7(7) . . ? C9 C8 Fe1 71.4(4) . . ? C7 C8 Fe1 69.2(4) . . ? C9 C8 H8A 125.7 . . ? C7 C8 H8A 125.7 . . ? Fe1 C8 H8A 125.7 . . ? C8 C9 C10 109.0(7) . . ? C8 C9 Fe1 68.9(4) . . ? C10 C9 Fe1 70.1(4) . . ? C8 C9 H9A 125.5 . . ? C10 C9 H9A 125.5 . . ? Fe1 C9 H9A 125.5 . . ? C6 C10 C9 107.9(7) . . ? C6 C10 Fe1 69.0(4) . . ? C9 C10 Fe1 70.3(4) . . ? C6 C10 H10A 126.1 . . ? C9 C10 H10A 126.1 . . ? Fe1 C10 H10A 126.1 . . ? O1 C11 C1 121.2(5) . . ? O1 C11 Se1 124.5(4) . . ? C1 C11 Se1 114.3(4) . . ? C13 C12 C16 107.3(5) . . ? C13 C12 C22 123.9(5) . . ? C16 C12 C22 128.8(5) . . ? C13 C12 Fe2 69.0(3) . . ? C16 C12 Fe2 68.5(3) . . ? C22 C12 Fe2 127.0(4) . . ? C14 C13 C12 108.5(5) . . ? C14 C13 Fe2 69.9(3) . . ? C12 C13 Fe2 70.1(3) . . ? C14 C13 H13A 125.7 . . ? C12 C13 H13A 125.7 . . ? Fe2 C13 H13A 125.7 . . ? C13 C14 C15 107.5(5) . . ? C13 C14 Fe2 69.2(3) . . ? C15 C14 Fe2 69.3(3) . . ? C13 C14 H14A 126.2 . . ? C15 C14 H14A 126.2 . . ? Fe2 C14 H14A 126.2 . . ? C16 C15 C14 108.4(5) . . ? C16 C15 Fe2 69.2(3) . . ? C14 C15 Fe2 69.7(3) . . ? C16 C15 H15A 125.8 . . ? C14 C15 H15A 125.8 . . ? Fe2 C15 H15A 125.8 . . ? C15 C16 C12 108.3(5) . . ? C15 C16 Fe2 70.1(3) . . ? C12 C16 Fe2 70.2(3) . . ? C15 C16 H16A 125.9 . . ? C12 C16 H16A 125.9 . . ? Fe2 C16 H16A 125.9 . . ? C21 C17 C18 107.8(7) . . ? C21 C17 Fe2 69.8(4) . . ? C18 C17 Fe2 69.7(4) . . ? C21 C17 H17A 126.1 . . ? C18 C17 H17A 126.1 . . ? Fe2 C17 H17A 126.1 . . ? C19 C18 C17 106.1(7) . . ? C19 C18 Fe2 69.2(4) . . ? C17 C18 Fe2 69.1(4) . . ? C19 C18 H18A 126.9 . . ? C17 C18 H18A 126.9 . . ? Fe2 C18 H18A 126.9 . . ? C20 C19 C18 108.8(7) . . ? C20 C19 Fe2 70.2(4) . . ? C18 C19 Fe2 70.4(4) . . ? C20 C19 H19A 125.6 . . ? C18 C19 H19A 125.6 . . ? Fe2 C19 H19A 125.6 . . ? C21 C20 C19 109.0(7) . . ? C21 C20 Fe2 70.2(4) . . ? C19 C20 Fe2 69.7(4) . . ? C21 C20 H20A 125.5 . . ? C19 C20 H20A 125.5 . . ? Fe2 C20 H20A 125.5 . . ? C20 C21 C17 108.4(7) . . ? C20 C21 Fe2 70.3(4) . . ? C17 C21 Fe2 69.9(4) . . ? C20 C21 H21A 125.8 . . ? C17 C21 H21A 125.8 . . ? Fe2 C21 H21A 125.8 . . ? O2 C22 C12 120.9(5) . . ? O2 C22 Se2 122.1(4) . . ? C12 C22 Se2 116.9(4) . . ? C24 C23 C28 118.5(5) . . ? C24 C23 P1 124.2(4) . . ? C28 C23 P1 117.2(4) . . ? C25 C24 C23 120.9(6) . . ? C25 C24 H24A 119.5 . . ? C23 C24 H24A 119.5 . . ? C26 C25 C24 120.8(6) . . ? C26 C25 H25A 119.6 . . ? C24 C25 H25A 119.6 . . ? C27 C26 C25 118.7(5) . . ? C27 C26 H26A 120.6 . . ? C25 C26 H26A 120.6 . . ? C26 C27 C28 121.2(6) . . ? C26 C27 H27A 119.4 . . ? C28 C27 H27A 119.4 . . ? C23 C28 C27 119.8(5) . . ? C23 C28 H28A 120.1 . . ? C27 C28 H28A 120.1 . . ? C30 C29 C34 119.0(5) . . ? C30 C29 P1 123.7(4) . . ? C34 C29 P1 117.3(4) . . ? C31 C30 C29 119.7(5) . . ? C31 C30 H30A 120.2 . . ? C29 C30 H30A 120.2 . . ? C32 C31 C30 120.9(6) . . ? C32 C31 H31A 119.6 . . ? C30 C31 H31A 119.6 . . ? C31 C32 C33 119.8(6) . . ? C31 C32 H32A 120.1 . . ? C33 C32 H32A 120.1 . . ? C34 C33 C32 119.1(5) . . ? C34 C33 H33A 120.4 . . ? C32 C33 H33A 120.4 . . ? C33 C34 C29 121.6(5) . . ? C33 C34 H34A 119.2 . . ? C29 C34 H34A 119.2 . . ? C36 C35 C40 118.6(5) . . ? C36 C35 P1 118.4(4) . . ? C40 C35 P1 123.0(4) . . ? C35 C36 C37 121.5(5) . . ? C35 C36 H36A 119.3 . . ? C37 C36 H36A 119.3 . . ? C36 C37 C38 119.8(6) . . ? C36 C37 H37A 120.1 . . ? C38 C37 H37A 120.1 . . ? C37 C38 C39 119.8(5) . . ? C37 C38 H38A 120.1 . . ? C39 C38 H38A 120.1 . . ? C38 C39 C40 120.2(6) . . ? C38 C39 H39A 119.9 . . ? C40 C39 H39A 119.9 . . ? C39 C40 C35 120.2(5) . . ? C39 C40 H40A 119.9 . . ? C35 C40 H40A 119.9 . . ? C46 C41 C42 120.0(5) . . ? C46 C41 P2 117.0(4) . . ? C42 C41 P2 122.7(4) . . ? C41 C42 C43 119.2(5) . . ? C41 C42 H42A 120.4 . . ? C43 C42 H42A 120.4 . . ? C44 C43 C42 120.9(5) . . ? C44 C43 H43A 119.6 . . ? C42 C43 H43A 119.6 . . ? C43 C44 C45 119.4(5) . . ? C43 C44 H44A 120.3 . . ? C45 C44 H44A 120.3 . . ? C44 C45 C46 120.5(5) . . ? C44 C45 H45A 119.7 . . ? C46 C45 H45A 119.7 . . ? C41 C46 C45 119.9(5) . . ? C41 C46 H46A 120.1 . . ? C45 C46 H46A 120.1 . . ? C48 C47 C52 117.8(5) . . ? C48 C47 P2 123.2(4) . . ? C52 C47 P2 118.5(4) . . ? C49 C48 C47 120.8(5) . . ? C49 C48 H48A 119.6 . . ? C47 C48 H48A 119.6 . . ? C48 C49 C50 120.9(5) . . ? C48 C49 H49A 119.5 . . ? C50 C49 H49A 119.5 . . ? C51 C50 C49 118.4(5) . . ? C51 C50 H50A 120.8 . . ? C49 C50 H50A 120.8 . . ? C50 C51 C52 121.6(5) . . ? C50 C51 H51A 119.2 . . ? C52 C51 H51A 119.2 . . ? C51 C52 C47 120.4(5) . . ? C51 C52 H52A 119.8 . . ? C47 C52 H52A 119.8 . . ? C54 C53 C58 119.3(5) . . ? C54 C53 P2 117.9(4) . . ? C58 C53 P2 122.8(4) . . ? C55 C54 C53 121.0(5) . . ? C55 C54 H54A 119.5 . . ? C53 C54 H54A 119.5 . . ? C54 C55 C56 119.7(5) . . ? C54 C55 H55A 120.2 . . ? C56 C55 H55A 120.2 . . ? C57 C56 C55 119.5(5) . . ? C57 C56 H56A 120.3 . . ? C55 C56 H56A 120.3 . . ? C58 C57 C56 121.5(5) . . ? C58 C57 H57A 119.2 . . ? C56 C57 H57A 119.2 . . ? C57 C58 C53 119.0(5) . . ? C57 C58 H58A 120.5 . . ? C53 C58 H58A 120.5 . . ? C64 C59 C60 118.2(5) . . ? C64 C59 P3 118.9(4) . . ? C60 C59 P3 122.8(4) . . ? C61 C60 C59 120.8(5) . . ? C61 C60 H60A 119.6 . . ? C59 C60 H60A 119.6 . . ? C62 C61 C60 120.1(5) . . ? C62 C61 H61A 119.9 . . ? C60 C61 H61A 119.9 . . ? C61 C62 C63 119.0(5) . . ? C61 C62 H62A 120.5 . . ? C63 C62 H62A 120.5 . . ? C64 C63 C62 120.7(5) . . ? C64 C63 H63A 119.7 . . ? C62 C63 H63A 119.7 . . ? C63 C64 C59 121.1(5) . . ? C63 C64 H64A 119.4 . . ? C59 C64 H64A 119.4 . . ? C70 C65 C66 118.0(5) . . ? C70 C65 P3 124.1(4) . . ? C66 C65 P3 118.0(4) . . ? C67 C66 C65 120.6(5) . . ? C67 C66 H66A 119.7 . . ? C65 C66 H66A 119.7 . . ? C68 C67 C66 119.7(6) . . ? C68 C67 H67A 120.2 . . ? C66 C67 H67A 120.2 . . ? C69 C68 C67 120.3(6) . . ? C69 C68 H68A 119.9 . . ? C67 C68 H68A 119.9 . . ? C68 C69 C70 120.4(6) . . ? C68 C69 H69A 119.8 . . ? C70 C69 H69A 119.8 . . ? C69 C70 C65 121.0(6) . . ? C69 C70 H70A 119.5 . . ? C65 C70 H70A 119.5 . . ? C72 C71 C76 118.0(5) . . ? C72 C71 P3 118.2(4) . . ? C76 C71 P3 123.8(4) . . ? C73 C72 C71 121.1(5) . . ? C73 C72 H72A 119.5 . . ? C71 C72 H72A 119.5 . . ? C74 C73 C72 120.5(6) . . ? C74 C73 H73A 119.8 . . ? C72 C73 H73A 119.8 . . ? C73 C74 C75 119.2(5) . . ? C73 C74 H74A 120.4 . . ? C75 C74 H74A 120.4 . . ? C74 C75 C76 120.8(6) . . ? C74 C75 H75A 119.6 . . ? C76 C75 H75A 119.6 . . ? C75 C76 C71 120.4(5) . . ? C75 C76 H76A 119.8 . . ? C71 C76 H76A 119.8 . . ? C3S O1S C2S 112.2(5) . . ? C2S C1S H1SA 109.5 . . ? C2S C1S H1SB 109.5 . . ? H1SA C1S H1SB 109.5 . . ? C2S C1S H1SC 109.5 . . ? H1SA C1S H1SC 109.5 . . ? H1SB C1S H1SC 109.5 . . ? O1S C2S C1S 108.7(5) . . ? O1S C2S H2SA 110.0 . . ? C1S C2S H2SA 110.0 . . ? O1S C2S H2SB 110.0 . . ? C1S C2S H2SB 110.0 . . ? H2SA C2S H2SB 108.3 . . ? O1S C3S C4S 108.9(5) . . ? O1S C3S H3SA 109.9 . . ? C4S C3S H3SA 109.9 . . ? O1S C3S H3SB 109.9 . . ? C4S C3S H3SB 109.9 . . ? H3SA C3S H3SB 108.3 . . ? C3S C4S H4SA 109.5 . . ? C3S C4S H4SB 109.5 . . ? H4SA C4S H4SB 109.5 . . ? C3S C4S H4SC 109.5 . . ? H4SA C4S H4SC 109.5 . . ? H4SB C4S H4SC 109.5 . . ? C7S O2S C6S 111.6(6) . . ? C6S C5S H5SA 109.5 . . ? C6S C5S H5SB 109.5 . . ? H5SA C5S H5SB 109.5 . . ? C6S C5S H5SC 109.5 . . ? H5SA C5S H5SC 109.5 . . ? H5SB C5S H5SC 109.5 . . ? C5S C6S O2S 108.8(7) . . ? C5S C6S H6SA 109.9 . . ? O2S C6S H6SA 109.9 . . ? C5S C6S H6SB 109.9 . . ? O2S C6S H6SB 109.9 . . ? H6SA C6S H6SB 108.3 . . ? O2S C7S C8S 109.0(6) . . ? O2S C7S H7SA 109.9 . . ? C8S C7S H7SA 109.9 . . ? O2S C7S H7SB 109.9 . . ? C8S C7S H7SB 109.9 . . ? H7SA C7S H7SB 108.3 . . ? C7S C8S H8SA 109.5 . . ? C7S C8S H8SB 109.5 . . ? H8SA C8S H8SB 109.5 . . ? C7S C8S H8SC 109.5 . . ? H8SA C8S H8SC 109.5 . . ? H8SB C8S H8SC 109.5 . . ? C10S O3S C11S 120.3(5) . . ? C10S C9S H9SA 109.5 . . ? C10S C9S H9SB 109.5 . . ? H9SA C9S H9SB 109.5 . . ? C10S C9S H9SC 109.5 . . ? H9SA C9S H9SC 109.5 . . ? H9SB C9S H9SC 109.5 . . ? O3S C10S C9S 114.9(6) . . ? O3S C10S H10B 108.5 . . ? C9S C10S H10B 108.5 . . ? O3S C10S H86C 108.5 . . ? C9S C10S H86C 108.5 . . ? H10B C10S H86C 107.5 . . ? C12S C11S O3S 118.1(7) . . ? C12S C11S H11B 107.8 . . ? O3S C11S H11B 107.8 . . ? C12S C11S H11C 107.8 . . ? O3S C11S H11C 107.8 . . ? H11B C11S H11C 107.1 . . ? C11S C12S H12B 109.5 . . ? C11S C12S H12C 109.5 . . ? H12B C12S H12C 109.5 . . ? C11S C12S H12D 109.5 . . ? H12B C12S H12D 109.5 . . ? H12C C12S H12D 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 Cu1 Cu2 P2 109.9(8) . . . . ? Se1 Cu1 Cu2 P2 -66.02(5) . . . . ? Se2 Cu1 Cu2 P2 104.75(5) . . . . ? P1 Cu1 Cu2 P3 -75.5(8) . . . . ? Se1 Cu1 Cu2 P3 108.57(4) . . . . ? Se2 Cu1 Cu2 P3 -80.66(4) . . . . ? P1 Cu1 Cu2 Se2 5.2(8) . . . . ? Se1 Cu1 Cu2 Se2 -170.77(3) . . . . ? P1 Cu1 Cu2 Se1 176.0(8) . . . . ? Se2 Cu1 Cu2 Se1 170.77(3) . . . . ? P1 Cu1 Se1 C11 84.36(17) . . . . ? Se2 Cu1 Se1 C11 -105.28(17) . . . . ? Cu2 Cu1 Se1 C11 -95.90(17) . . . . ? P1 Cu1 Se1 Cu2 -179.74(5) . . . . ? Se2 Cu1 Se1 Cu2 -9.38(3) . . . . ? P2 Cu2 Se1 C11 -121.65(16) . . . . ? P3 Cu2 Se1 C11 9.82(17) . . . . ? Se2 Cu2 Se1 C11 113.71(16) . . . . ? Cu1 Cu2 Se1 C11 105.61(16) . . . . ? P2 Cu2 Se1 Cu1 132.74(4) . . . . ? P3 Cu2 Se1 Cu1 -95.79(5) . . . . ? Se2 Cu2 Se1 Cu1 8.10(2) . . . . ? P1 Cu1 Se2 C22 74.64(16) . . . . ? Se1 Cu1 Se2 C22 -96.24(16) . . . . ? Cu2 Cu1 Se2 C22 -105.68(16) . . . . ? P1 Cu1 Se2 Cu2 -179.68(5) . . . . ? Se1 Cu1 Se2 Cu2 9.44(3) . . . . ? P2 Cu2 Se2 C22 -24.87(18) . . . . ? P3 Cu2 Se2 C22 -158.17(18) . . . . ? Se1 Cu2 Se2 C22 83.10(17) . . . . ? Cu1 Cu2 Se2 C22 91.14(17) . . . . ? P2 Cu2 Se2 Cu1 -116.01(5) . . . . ? P3 Cu2 Se2 Cu1 110.69(4) . . . . ? Se1 Cu2 Se2 Cu1 -8.04(2) . . . . ? Se1 Cu1 P1 C23 174.74(19) . . . . ? Se2 Cu1 P1 C23 4.0(2) . . . . ? Cu2 Cu1 P1 C23 -1.1(9) . . . . ? Se1 Cu1 P1 C35 -65.6(2) . . . . ? Se2 Cu1 P1 C35 123.6(2) . . . . ? Cu2 Cu1 P1 C35 118.6(8) . . . . ? Se1 Cu1 P1 C29 55.09(18) . . . . ? Se2 Cu1 P1 C29 -115.69(17) . . . . ? Cu2 Cu1 P1 C29 -120.7(8) . . . . ? P3 Cu2 P2 C47 -47.4(2) . . . . ? Se2 Cu2 P2 C47 -165.87(18) . . . . ? Se1 Cu2 P2 C47 77.80(19) . . . . ? Cu1 Cu2 P2 C47 126.43(18) . . . . ? P3 Cu2 P2 C53 73.62(19) . . . . ? Se2 Cu2 P2 C53 -44.88(19) . . . . ? Se1 Cu2 P2 C53 -161.21(18) . . . . ? Cu1 Cu2 P2 C53 -112.58(18) . . . . ? P3 Cu2 P2 C41 -165.37(17) . . . . ? Se2 Cu2 P2 C41 76.13(18) . . . . ? Se1 Cu2 P2 C41 -40.20(18) . . . . ? Cu1 Cu2 P2 C41 8.43(19) . . . . ? P2 Cu2 P3 C71 -167.73(18) . . . . ? Se2 Cu2 P3 C71 -37.12(18) . . . . ? Se1 Cu2 P3 C71 76.90(18) . . . . ? Cu1 Cu2 P3 C71 17.51(19) . . . . ? P2 Cu2 P3 C59 72.31(19) . . . . ? Se2 Cu2 P3 C59 -157.07(18) . . . . ? Se1 Cu2 P3 C59 -43.05(18) . . . . ? Cu1 Cu2 P3 C59 -102.44(18) . . . . ? P2 Cu2 P3 C65 -49.05(19) . . . . ? Se2 Cu2 P3 C65 81.56(18) . . . . ? Se1 Cu2 P3 C65 -164.42(18) . . . . ? Cu1 Cu2 P3 C65 136.19(18) . . . . ? C7 Fe1 C1 C2 -82.1(4) . . . . ? C8 Fe1 C1 C2 -50.7(8) . . . . ? C6 Fe1 C1 C2 -125.1(4) . . . . ? C5 Fe1 C1 C2 118.4(4) . . . . ? C3 Fe1 C1 C2 37.7(3) . . . . ? C4 Fe1 C1 C2 80.8(3) . . . . ? C10 Fe1 C1 C2 -165.2(3) . . . . ? C9 Fe1 C1 C2 167.3(7) . . . . ? C7 Fe1 C1 C5 159.6(4) . . . . ? C8 Fe1 C1 C5 -169.1(6) . . . . ? C6 Fe1 C1 C5 116.5(4) . . . . ? C2 Fe1 C1 C5 -118.4(4) . . . . ? C3 Fe1 C1 C5 -80.7(3) . . . . ? C4 Fe1 C1 C5 -37.5(3) . . . . ? C10 Fe1 C1 C5 76.4(4) . . . . ? C9 Fe1 C1 C5 49.0(8) . . . . ? C7 Fe1 C1 C11 35.4(6) . . . . ? C8 Fe1 C1 C11 66.7(9) . . . . ? C6 Fe1 C1 C11 -7.7(5) . . . . ? C2 Fe1 C1 C11 117.4(6) . . . . ? C5 Fe1 C1 C11 -124.2(6) . . . . ? C3 Fe1 C1 C11 155.1(5) . . . . ? C4 Fe1 C1 C11 -161.8(5) . . . . ? C10 Fe1 C1 C11 -47.8(5) . . . . ? C9 Fe1 C1 C11 -75.2(9) . . . . ? C5 C1 C2 C3 -0.4(6) . . . . ? C11 C1 C2 C3 -178.8(5) . . . . ? Fe1 C1 C2 C3 -60.0(4) . . . . ? C5 C1 C2 Fe1 59.6(4) . . . . ? C11 C1 C2 Fe1 -118.7(5) . . . . ? C7 Fe1 C2 C3 -125.5(4) . . . . ? C8 Fe1 C2 C3 -82.5(4) . . . . ? C6 Fe1 C2 C3 -166.9(4) . . . . ? C1 Fe1 C2 C3 119.0(4) . . . . ? C5 Fe1 C2 C3 80.3(3) . . . . ? C4 Fe1 C2 C3 36.6(3) . . . . ? C10 Fe1 C2 C3 162.1(8) . . . . ? C9 Fe1 C2 C3 -51.1(7) . . . . ? C7 Fe1 C2 C1 115.5(4) . . . . ? C8 Fe1 C2 C1 158.6(4) . . . . ? C6 Fe1 C2 C1 74.2(4) . . . . ? C5 Fe1 C2 C1 -38.6(3) . . . . ? C3 Fe1 C2 C1 -119.0(4) . . . . ? C4 Fe1 C2 C1 -82.3(3) . . . . ? C10 Fe1 C2 C1 43.1(9) . . . . ? C9 Fe1 C2 C1 -170.1(6) . . . . ? C1 C2 C3 C4 0.5(6) . . . . ? Fe1 C2 C3 C4 -58.9(4) . . . . ? C1 C2 C3 Fe1 59.4(4) . . . . ? C7 Fe1 C3 C4 -166.2(4) . . . . ? C8 Fe1 C3 C4 -122.7(4) . . . . ? C6 Fe1 C3 C4 160.2(9) . . . . ? C1 Fe1 C3 C4 82.4(3) . . . . ? C2 Fe1 C3 C4 120.6(5) . . . . ? C5 Fe1 C3 C4 37.6(3) . . . . ? C10 Fe1 C3 C4 -46.0(8) . . . . ? C9 Fe1 C3 C4 -81.0(4) . . . . ? C7 Fe1 C3 C2 73.2(5) . . . . ? C8 Fe1 C3 C2 116.7(4) . . . . ? C6 Fe1 C3 C2 39.6(10) . . . . ? C1 Fe1 C3 C2 -38.2(3) . . . . ? C5 Fe1 C3 C2 -83.0(3) . . . . ? C4 Fe1 C3 C2 -120.6(5) . . . . ? C10 Fe1 C3 C2 -166.6(6) . . . . ? C9 Fe1 C3 C2 158.5(4) . . . . ? C2 C3 C4 C5 -0.3(7) . . . . ? Fe1 C3 C4 C5 -58.6(4) . . . . ? C2 C3 C4 Fe1 58.3(4) . . . . ? C7 Fe1 C4 C3 40.2(11) . . . . ? C8 Fe1 C4 C3 77.1(5) . . . . ? C6 Fe1 C4 C3 -166.5(6) . . . . ? C1 Fe1 C4 C3 -81.2(4) . . . . ? C2 Fe1 C4 C3 -37.0(3) . . . . ? C5 Fe1 C4 C3 -119.6(5) . . . . ? C10 Fe1 C4 C3 160.0(4) . . . . ? C9 Fe1 C4 C3 118.1(4) . . . . ? C7 Fe1 C4 C5 159.8(9) . . . . ? C8 Fe1 C4 C5 -163.3(4) . . . . ? C6 Fe1 C4 C5 -46.8(7) . . . . ? C1 Fe1 C4 C5 38.4(3) . . . . ? C2 Fe1 C4 C5 82.6(3) . . . . ? C3 Fe1 C4 C5 119.6(5) . . . . ? C10 Fe1 C4 C5 -80.4(4) . . . . ? C9 Fe1 C4 C5 -122.3(4) . . . . ? C3 C4 C5 C1 0.1(6) . . . . ? Fe1 C4 C5 C1 -59.0(4) . . . . ? C3 C4 C5 Fe1 59.1(4) . . . . ? C2 C1 C5 C4 0.2(6) . . . . ? C11 C1 C5 C4 178.4(5) . . . . ? Fe1 C1 C5 C4 59.9(4) . . . . ? C2 C1 C5 Fe1 -59.7(4) . . . . ? C11 C1 C5 Fe1 118.6(5) . . . . ? C7 Fe1 C5 C4 -165.7(7) . . . . ? C8 Fe1 C5 C4 47.2(10) . . . . ? C6 Fe1 C5 C4 159.3(4) . . . . ? C1 Fe1 C5 C4 -119.1(5) . . . . ? C2 Fe1 C5 C4 -80.8(3) . . . . ? C3 Fe1 C5 C4 -37.1(3) . . . . ? C10 Fe1 C5 C4 117.8(4) . . . . ? C9 Fe1 C5 C4 77.8(4) . . . . ? C7 Fe1 C5 C1 -46.6(8) . . . . ? C8 Fe1 C5 C1 166.2(8) . . . . ? C6 Fe1 C5 C1 -81.7(4) . . . . ? C2 Fe1 C5 C1 38.3(3) . . . . ? C3 Fe1 C5 C1 81.9(3) . . . . ? C4 Fe1 C5 C1 119.1(5) . . . . ? C10 Fe1 C5 C1 -123.2(3) . . . . ? C9 Fe1 C5 C1 -163.2(3) . . . . ? C7 Fe1 C6 C10 120.5(6) . . . . ? C8 Fe1 C6 C10 80.4(5) . . . . ? C1 Fe1 C6 C10 -124.3(4) . . . . ? C2 Fe1 C6 C10 -165.7(4) . . . . ? C5 Fe1 C6 C10 -81.0(5) . . . . ? C3 Fe1 C6 C10 163.7(8) . . . . ? C4 Fe1 C6 C10 -47.7(8) . . . . ? C9 Fe1 C6 C10 37.3(4) . . . . ? C8 Fe1 C6 C7 -40.1(5) . . . . ? C1 Fe1 C6 C7 115.2(5) . . . . ? C2 Fe1 C6 C7 73.8(5) . . . . ? C5 Fe1 C6 C7 158.5(4) . . . . ? C3 Fe1 C6 C7 43.2(11) . . . . ? C4 Fe1 C6 C7 -168.2(6) . . . . ? C10 Fe1 C6 C7 -120.5(6) . . . . ? C9 Fe1 C6 C7 -83.2(5) . . . . ? C10 C6 C7 C8 0.6(7) . . . . ? Fe1 C6 C7 C8 60.5(4) . . . . ? C10 C6 C7 Fe1 -60.0(4) . . . . ? C8 Fe1 C7 C6 115.8(6) . . . . ? C1 Fe1 C7 C6 -82.5(5) . . . . ? C2 Fe1 C7 C6 -125.4(4) . . . . ? C5 Fe1 C7 C6 -49.0(9) . . . . ? C3 Fe1 C7 C6 -165.9(4) . . . . ? C4 Fe1 C7 C6 163.4(8) . . . . ? C10 Fe1 C7 C6 36.3(4) . . . . ? C9 Fe1 C7 C6 79.1(4) . . . . ? C6 Fe1 C7 C8 -115.8(6) . . . . ? C1 Fe1 C7 C8 161.6(4) . . . . ? C2 Fe1 C7 C8 118.8(5) . . . . ? C5 Fe1 C7 C8 -164.8(6) . . . . ? C3 Fe1 C7 C8 78.3(5) . . . . ? C4 Fe1 C7 C8 47.5(11) . . . . ? C10 Fe1 C7 C8 -79.5(5) . . . . ? C9 Fe1 C7 C8 -36.8(4) . . . . ? C6 C7 C8 C9 0.0(8) . . . . ? Fe1 C7 C8 C9 60.8(5) . . . . ? C6 C7 C8 Fe1 -60.8(4) . . . . ? C7 Fe1 C8 C9 -119.3(7) . . . . ? C6 Fe1 C8 C9 -79.6(5) . . . . ? C1 Fe1 C8 C9 -162.4(5) . . . . ? C2 Fe1 C8 C9 161.0(4) . . . . ? C5 Fe1 C8 C9 40.7(11) . . . . ? C3 Fe1 C8 C9 118.1(4) . . . . ? C4 Fe1 C8 C9 76.5(5) . . . . ? C10 Fe1 C8 C9 -36.5(4) . . . . ? C6 Fe1 C8 C7 39.7(5) . . . . ? C1 Fe1 C8 C7 -43.1(9) . . . . ? C2 Fe1 C8 C7 -79.7(5) . . . . ? C5 Fe1 C8 C7 160.0(8) . . . . ? C3 Fe1 C8 C7 -122.6(5) . . . . ? C4 Fe1 C8 C7 -164.2(5) . . . . ? C10 Fe1 C8 C7 82.8(5) . . . . ? C9 Fe1 C8 C7 119.3(7) . . . . ? C7 C8 C9 C10 -0.6(8) . . . . ? Fe1 C8 C9 C10 58.8(5) . . . . ? C7 C8 C9 Fe1 -59.4(5) . . . . ? C7 Fe1 C9 C8 38.6(5) . . . . ? C6 Fe1 C9 C8 83.2(5) . . . . ? C1 Fe1 C9 C8 157.1(7) . . . . ? C2 Fe1 C9 C8 -44.0(8) . . . . ? C5 Fe1 C9 C8 -165.2(4) . . . . ? C3 Fe1 C9 C8 -80.8(5) . . . . ? C4 Fe1 C9 C8 -123.0(5) . . . . ? C10 Fe1 C9 C8 120.7(6) . . . . ? C7 Fe1 C9 C10 -82.1(5) . . . . ? C8 Fe1 C9 C10 -120.7(6) . . . . ? C6 Fe1 C9 C10 -37.5(4) . . . . ? C1 Fe1 C9 C10 36.5(9) . . . . ? C2 Fe1 C9 C10 -164.7(5) . . . . ? C5 Fe1 C9 C10 74.1(5) . . . . ? C3 Fe1 C9 C10 158.5(4) . . . . ? C4 Fe1 C9 C10 116.3(4) . . . . ? C7 C6 C10 C9 -1.0(7) . . . . ? Fe1 C6 C10 C9 -59.8(4) . . . . ? C7 C6 C10 Fe1 58.8(5) . . . . ? C8 C9 C10 C6 1.0(7) . . . . ? Fe1 C9 C10 C6 59.0(4) . . . . ? C8 C9 C10 Fe1 -58.0(5) . . . . ? C7 Fe1 C10 C6 -37.5(5) . . . . ? C8 Fe1 C10 C6 -82.6(5) . . . . ? C1 Fe1 C10 C6 74.0(5) . . . . ? C2 Fe1 C10 C6 40.9(10) . . . . ? C5 Fe1 C10 C6 116.5(4) . . . . ? C3 Fe1 C10 C6 -168.5(6) . . . . ? C4 Fe1 C10 C6 158.7(4) . . . . ? C9 Fe1 C10 C6 -119.1(6) . . . . ? C7 Fe1 C10 C9 81.5(5) . . . . ? C8 Fe1 C10 C9 36.5(4) . . . . ? C6 Fe1 C10 C9 119.1(6) . . . . ? C1 Fe1 C10 C9 -166.9(4) . . . . ? C2 Fe1 C10 C9 160.0(7) . . . . ? C5 Fe1 C10 C9 -124.4(4) . . . . ? C3 Fe1 C10 C9 -49.4(8) . . . . ? C4 Fe1 C10 C9 -82.2(5) . . . . ? C2 C1 C11 O1 16.9(8) . . . . ? C5 C1 C11 O1 -161.0(5) . . . . ? Fe1 C1 C11 O1 -70.2(7) . . . . ? C2 C1 C11 Se1 -161.9(4) . . . . ? C5 C1 C11 Se1 20.1(7) . . . . ? Fe1 C1 C11 Se1 110.9(4) . . . . ? Cu1 Se1 C11 O1 2.8(5) . . . . ? Cu2 Se1 C11 O1 -64.0(5) . . . . ? Cu1 Se1 C11 C1 -178.4(3) . . . . ? Cu2 Se1 C11 C1 114.9(4) . . . . ? C16 Fe2 C12 C13 119.6(4) . . . . ? C19 Fe2 C12 C13 -44.0(8) . . . . ? C21 Fe2 C12 C13 -169.5(4) . . . . ? C15 Fe2 C12 C13 81.9(3) . . . . ? C20 Fe2 C12 C13 152.1(9) . . . . ? C17 Fe2 C12 C13 -127.0(4) . . . . ? C14 Fe2 C12 C13 37.7(3) . . . . ? C18 Fe2 C12 C13 -82.3(4) . . . . ? C19 Fe2 C12 C16 -163.6(6) . . . . ? C13 Fe2 C12 C16 -119.6(4) . . . . ? C21 Fe2 C12 C16 70.9(5) . . . . ? C15 Fe2 C12 C16 -37.7(3) . . . . ? C20 Fe2 C12 C16 32.5(11) . . . . ? C17 Fe2 C12 C16 113.4(4) . . . . ? C14 Fe2 C12 C16 -81.9(3) . . . . ? C18 Fe2 C12 C16 158.1(4) . . . . ? C16 Fe2 C12 C22 -123.1(6) . . . . ? C19 Fe2 C12 C22 73.3(8) . . . . ? C13 Fe2 C12 C22 117.3(6) . . . . ? C21 Fe2 C12 C22 -52.2(6) . . . . ? C15 Fe2 C12 C22 -160.8(5) . . . . ? C20 Fe2 C12 C22 -90.6(11) . . . . ? C17 Fe2 C12 C22 -9.7(6) . . . . ? C14 Fe2 C12 C22 155.0(5) . . . . ? C18 Fe2 C12 C22 35.0(6) . . . . ? C16 C12 C13 C14 -1.6(6) . . . . ? C22 C12 C13 C14 179.2(5) . . . . ? Fe2 C12 C13 C14 -59.6(4) . . . . ? C16 C12 C13 Fe2 58.0(4) . . . . ? C22 C12 C13 Fe2 -121.3(5) . . . . ? C16 Fe2 C13 C14 81.6(3) . . . . ? C19 Fe2 C13 C14 -79.6(4) . . . . ? C21 Fe2 C13 C14 159.1(12) . . . . ? C15 Fe2 C13 C14 37.9(3) . . . . ? C20 Fe2 C13 C14 -43.7(7) . . . . ? C17 Fe2 C13 C14 -164.7(4) . . . . ? C18 Fe2 C13 C14 -122.8(4) . . . . ? C12 Fe2 C13 C14 119.5(5) . . . . ? C16 Fe2 C13 C12 -37.9(3) . . . . ? C19 Fe2 C13 C12 160.9(4) . . . . ? C21 Fe2 C13 C12 39.6(14) . . . . ? C15 Fe2 C13 C12 -81.5(3) . . . . ? C20 Fe2 C13 C12 -163.2(6) . . . . ? C17 Fe2 C13 C12 75.8(5) . . . . ? C14 Fe2 C13 C12 -119.5(5) . . . . ? C18 Fe2 C13 C12 117.7(4) . . . . ? C12 C13 C14 C15 0.8(6) . . . . ? Fe2 C13 C14 C15 -58.9(4) . . . . ? C12 C13 C14 Fe2 59.7(3) . . . . ? C16 Fe2 C14 C13 -82.0(3) . . . . ? C19 Fe2 C14 C13 117.5(4) . . . . ? C21 Fe2 C14 C13 -170.6(5) . . . . ? C15 Fe2 C14 C13 -119.2(5) . . . . ? C20 Fe2 C14 C13 159.2(4) . . . . ? C17 Fe2 C14 C13 55.2(12) . . . . ? C18 Fe2 C14 C13 78.0(4) . . . . ? C12 Fe2 C14 C13 -37.6(3) . . . . ? C16 Fe2 C14 C15 37.2(3) . . . . ? C19 Fe2 C14 C15 -123.3(4) . . . . ? C13 Fe2 C14 C15 119.2(5) . . . . ? C21 Fe2 C14 C15 -51.4(7) . . . . ? C20 Fe2 C14 C15 -81.6(4) . . . . ? C17 Fe2 C14 C15 174.4(11) . . . . ? C18 Fe2 C14 C15 -162.8(4) . . . . ? C12 Fe2 C14 C15 81.6(3) . . . . ? C13 C14 C15 C16 0.3(6) . . . . ? Fe2 C14 C15 C16 -58.6(4) . . . . ? C13 C14 C15 Fe2 58.9(4) . . . . ? C19 Fe2 C15 C16 -165.1(4) . . . . ? C13 Fe2 C15 C16 82.2(4) . . . . ? C21 Fe2 C15 C16 -85.4(4) . . . . ? C20 Fe2 C15 C16 -125.8(4) . . . . ? C17 Fe2 C15 C16 -57.0(7) . . . . ? C14 Fe2 C15 C16 120.0(5) . . . . ? C18 Fe2 C15 C16 170.5(8) . . . . ? C12 Fe2 C15 C16 38.3(3) . . . . ? C16 Fe2 C15 C14 -120.0(5) . . . . ? C19 Fe2 C15 C14 74.9(4) . . . . ? C13 Fe2 C15 C14 -37.8(3) . . . . ? C21 Fe2 C15 C14 154.7(4) . . . . ? C20 Fe2 C15 C14 114.2(4) . . . . ? C17 Fe2 C15 C14 -176.9(6) . . . . ? C18 Fe2 C15 C14 50.5(10) . . . . ? C12 Fe2 C15 C14 -81.7(3) . . . . ? C14 C15 C16 C12 -1.3(6) . . . . ? Fe2 C15 C16 C12 -60.1(4) . . . . ? C14 C15 C16 Fe2 58.9(4) . . . . ? C13 C12 C16 C15 1.8(6) . . . . ? C22 C12 C16 C15 -179.0(5) . . . . ? Fe2 C12 C16 C15 60.0(4) . . . . ? C13 C12 C16 Fe2 -58.3(3) . . . . ? C22 C12 C16 Fe2 120.9(5) . . . . ? C19 Fe2 C16 C15 40.5(9) . . . . ? C13 Fe2 C16 C15 -81.4(4) . . . . ? C21 Fe2 C16 C15 111.8(4) . . . . ? C20 Fe2 C16 C15 71.6(4) . . . . ? C17 Fe2 C16 C15 153.7(4) . . . . ? C14 Fe2 C16 C15 -37.5(3) . . . . ? C18 Fe2 C16 C15 -172.4(6) . . . . ? C12 Fe2 C16 C15 -119.0(5) . . . . ? C19 Fe2 C16 C12 159.5(8) . . . . ? C13 Fe2 C16 C12 37.5(3) . . . . ? C21 Fe2 C16 C12 -129.3(4) . . . . ? C15 Fe2 C16 C12 119.0(5) . . . . ? C20 Fe2 C16 C12 -169.4(4) . . . . ? C17 Fe2 C16 C12 -87.3(4) . . . . ? C14 Fe2 C16 C12 81.4(3) . . . . ? C18 Fe2 C16 C12 -53.5(8) . . . . ? C16 Fe2 C17 C21 -80.4(5) . . . . ? C19 Fe2 C17 C21 80.6(5) . . . . ? C13 Fe2 C17 C21 -168.2(4) . . . . ? C15 Fe2 C17 C21 -40.8(8) . . . . ? C20 Fe2 C17 C21 37.0(5) . . . . ? C14 Fe2 C17 C21 147.4(10) . . . . ? C18 Fe2 C17 C21 118.9(7) . . . . ? C12 Fe2 C17 C21 -125.4(5) . . . . ? C16 Fe2 C17 C18 160.7(4) . . . . ? C19 Fe2 C17 C18 -38.3(4) . . . . ? C13 Fe2 C17 C18 72.9(5) . . . . ? C21 Fe2 C17 C18 -118.9(7) . . . . ? C15 Fe2 C17 C18 -159.6(5) . . . . ? C20 Fe2 C17 C18 -81.8(5) . . . . ? C14 Fe2 C17 C18 28.5(14) . . . . ? C12 Fe2 C17 C18 115.8(4) . . . . ? C21 C17 C18 C19 0.0(7) . . . . ? Fe2 C17 C18 C19 59.6(4) . . . . ? C21 C17 C18 Fe2 -59.7(5) . . . . ? C16 Fe2 C18 C19 -164.0(6) . . . . ? C13 Fe2 C18 C19 113.6(4) . . . . ? C21 Fe2 C18 C19 -80.0(5) . . . . ? C15 Fe2 C18 C19 32.0(11) . . . . ? C20 Fe2 C18 C19 -37.3(4) . . . . ? C17 Fe2 C18 C19 -117.6(7) . . . . ? C14 Fe2 C18 C19 70.8(5) . . . . ? C12 Fe2 C18 C19 157.0(4) . . . . ? C16 Fe2 C18 C17 -46.4(9) . . . . ? C19 Fe2 C18 C17 117.6(7) . . . . ? C13 Fe2 C18 C17 -128.9(5) . . . . ? C21 Fe2 C18 C17 37.6(5) . . . . ? C15 Fe2 C18 C17 149.6(8) . . . . ? C20 Fe2 C18 C17 80.2(5) . . . . ? C14 Fe2 C18 C17 -171.6(5) . . . . ? C12 Fe2 C18 C17 -85.4(5) . . . . ? C17 C18 C19 C20 0.4(7) . . . . ? Fe2 C18 C19 C20 60.0(5) . . . . ? C17 C18 C19 Fe2 -59.6(4) . . . . ? C16 Fe2 C19 C20 41.5(11) . . . . ? C13 Fe2 C19 C20 155.3(4) . . . . ? C21 Fe2 C19 C20 -36.6(5) . . . . ? C15 Fe2 C19 C20 72.0(5) . . . . ? C17 Fe2 C19 C20 -80.3(5) . . . . ? C14 Fe2 C19 C20 113.3(5) . . . . ? C18 Fe2 C19 C20 -119.4(7) . . . . ? C12 Fe2 C19 C20 -173.0(5) . . . . ? C16 Fe2 C19 C18 160.9(7) . . . . ? C13 Fe2 C19 C18 -85.3(5) . . . . ? C21 Fe2 C19 C18 82.8(5) . . . . ? C15 Fe2 C19 C18 -168.6(4) . . . . ? C20 Fe2 C19 C18 119.4(7) . . . . ? C17 Fe2 C19 C18 39.0(5) . . . . ? C14 Fe2 C19 C18 -127.3(5) . . . . ? C12 Fe2 C19 C18 -53.6(8) . . . . ? C18 C19 C20 C21 -0.7(8) . . . . ? Fe2 C19 C20 C21 59.4(5) . . . . ? C18 C19 C20 Fe2 -60.1(4) . . . . ? C16 Fe2 C20 C21 75.2(6) . . . . ? C19 Fe2 C20 C21 -120.1(7) . . . . ? C13 Fe2 C20 C21 -172.2(6) . . . . ? C15 Fe2 C20 C21 115.0(5) . . . . ? C17 Fe2 C20 C21 -37.8(5) . . . . ? C14 Fe2 C20 C21 157.3(5) . . . . ? C18 Fe2 C20 C21 -82.5(5) . . . . ? C12 Fe2 C20 C21 49.8(12) . . . . ? C16 Fe2 C20 C19 -164.7(4) . . . . ? C13 Fe2 C20 C19 -52.1(8) . . . . ? C21 Fe2 C20 C19 120.1(7) . . . . ? C15 Fe2 C20 C19 -124.9(5) . . . . ? C17 Fe2 C20 C19 82.3(5) . . . . ? C14 Fe2 C20 C19 -82.6(5) . . . . ? C18 Fe2 C20 C19 37.6(5) . . . . ? C12 Fe2 C20 C19 169.9(8) . . . . ? C19 C20 C21 C17 0.7(8) . . . . ? Fe2 C20 C21 C17 59.8(5) . . . . ? C19 C20 C21 Fe2 -59.1(5) . . . . ? C18 C17 C21 C20 -0.4(8) . . . . ? Fe2 C17 C21 C20 -60.0(5) . . . . ? C18 C17 C21 Fe2 59.6(4) . . . . ? C16 Fe2 C21 C20 -123.1(5) . . . . ? C19 Fe2 C21 C20 37.2(5) . . . . ? C13 Fe2 C21 C20 163.8(11) . . . . ? C15 Fe2 C21 C20 -80.2(5) . . . . ? C17 Fe2 C21 C20 119.2(7) . . . . ? C14 Fe2 C21 C20 -44.9(8) . . . . ? C18 Fe2 C21 C20 80.9(5) . . . . ? C12 Fe2 C21 C20 -164.0(4) . . . . ? C16 Fe2 C21 C17 117.7(5) . . . . ? C19 Fe2 C21 C17 -82.1(5) . . . . ? C13 Fe2 C21 C17 44.6(15) . . . . ? C15 Fe2 C21 C17 160.6(4) . . . . ? C20 Fe2 C21 C17 -119.2(7) . . . . ? C14 Fe2 C21 C17 -164.1(5) . . . . ? C18 Fe2 C21 C17 -38.3(5) . . . . ? C12 Fe2 C21 C17 76.8(5) . . . . ? C13 C12 C22 O2 -0.2(8) . . . . ? C16 C12 C22 O2 -179.3(5) . . . . ? Fe2 C12 C22 O2 -88.3(6) . . . . ? C13 C12 C22 Se2 -178.3(4) . . . . ? C16 C12 C22 Se2 2.6(7) . . . . ? Fe2 C12 C22 Se2 93.6(5) . . . . ? Cu1 Se2 C22 O2 -2.5(5) . . . . ? Cu2 Se2 C22 O2 -67.7(5) . . . . ? Cu1 Se2 C22 C12 175.6(4) . . . . ? Cu2 Se2 C22 C12 110.4(4) . . . . ? C35 P1 C23 C24 111.9(5) . . . . ? C29 P1 C23 C24 2.7(5) . . . . ? Cu1 P1 C23 C24 -122.2(5) . . . . ? C35 P1 C23 C28 -70.5(5) . . . . ? C29 P1 C23 C28 -179.6(4) . . . . ? Cu1 P1 C23 C28 55.4(5) . . . . ? C28 C23 C24 C25 1.4(9) . . . . ? P1 C23 C24 C25 179.1(4) . . . . ? C23 C24 C25 C26 0.3(9) . . . . ? C24 C25 C26 C27 -1.4(9) . . . . ? C25 C26 C27 C28 0.8(9) . . . . ? C24 C23 C28 C27 -2.0(8) . . . . ? P1 C23 C28 C27 -179.8(4) . . . . ? C26 C27 C28 C23 0.9(9) . . . . ? C23 P1 C29 C30 92.9(5) . . . . ? C35 P1 C29 C30 -15.1(5) . . . . ? Cu1 P1 C29 C30 -141.3(4) . . . . ? C23 P1 C29 C34 -85.4(4) . . . . ? C35 P1 C29 C34 166.6(4) . . . . ? Cu1 P1 C29 C34 40.4(4) . . . . ? C34 C29 C30 C31 0.6(8) . . . . ? P1 C29 C30 C31 -177.6(5) . . . . ? C29 C30 C31 C32 0.5(9) . . . . ? C30 C31 C32 C33 -1.1(10) . . . . ? C31 C32 C33 C34 0.6(9) . . . . ? C32 C33 C34 C29 0.6(9) . . . . ? C30 C29 C34 C33 -1.2(8) . . . . ? P1 C29 C34 C33 177.2(4) . . . . ? C23 P1 C35 C36 152.2(5) . . . . ? C29 P1 C35 C36 -99.3(5) . . . . ? Cu1 P1 C35 C36 26.3(5) . . . . ? C23 P1 C35 C40 -28.6(6) . . . . ? C29 P1 C35 C40 79.8(5) . . . . ? Cu1 P1 C35 C40 -154.6(4) . . . . ? C40 C35 C36 C37 -0.2(9) . . . . ? P1 C35 C36 C37 178.9(5) . . . . ? C35 C36 C37 C38 0.3(9) . . . . ? C36 C37 C38 C39 -0.9(9) . . . . ? C37 C38 C39 C40 1.6(10) . . . . ? C38 C39 C40 C35 -1.6(10) . . . . ? C36 C35 C40 C39 0.9(9) . . . . ? P1 C35 C40 C39 -178.2(5) . . . . ? C47 P2 C41 C46 -153.7(4) . . . . ? C53 P2 C41 C46 98.0(4) . . . . ? Cu2 P2 C41 C46 -31.7(4) . . . . ? C47 P2 C41 C42 32.1(5) . . . . ? C53 P2 C41 C42 -76.1(4) . . . . ? Cu2 P2 C41 C42 154.2(4) . . . . ? C46 C41 C42 C43 -0.7(8) . . . . ? P2 C41 C42 C43 173.3(4) . . . . ? C41 C42 C43 C44 -1.9(8) . . . . ? C42 C43 C44 C45 3.8(8) . . . . ? C43 C44 C45 C46 -3.1(8) . . . . ? C42 C41 C46 C45 1.4(8) . . . . ? P2 C41 C46 C45 -173.0(4) . . . . ? C44 C45 C46 C41 0.6(8) . . . . ? C53 P2 C47 C48 -23.9(5) . . . . ? C41 P2 C47 C48 -129.7(4) . . . . ? Cu2 P2 C47 C48 104.9(4) . . . . ? C53 P2 C47 C52 163.5(4) . . . . ? C41 P2 C47 C52 57.7(4) . . . . ? Cu2 P2 C47 C52 -67.7(4) . . . . ? C52 C47 C48 C49 -1.5(8) . . . . ? P2 C47 C48 C49 -174.1(4) . . . . ? C47 C48 C49 C50 0.6(9) . . . . ? C48 C49 C50 C51 0.9(9) . . . . ? C49 C50 C51 C52 -1.6(8) . . . . ? C50 C51 C52 C47 0.7(8) . . . . ? C48 C47 C52 C51 0.8(7) . . . . ? P2 C47 C52 C51 173.8(4) . . . . ? C47 P2 C53 C54 134.1(4) . . . . ? C41 P2 C53 C54 -118.4(4) . . . . ? Cu2 P2 C53 C54 9.9(5) . . . . ? C47 P2 C53 C58 -46.1(5) . . . . ? C41 P2 C53 C58 61.4(5) . . . . ? Cu2 P2 C53 C58 -170.3(4) . . . . ? C58 C53 C54 C55 -1.3(8) . . . . ? P2 C53 C54 C55 178.6(4) . . . . ? C53 C54 C55 C56 2.9(8) . . . . ? C54 C55 C56 C57 -3.2(8) . . . . ? C55 C56 C57 C58 1.9(8) . . . . ? C56 C57 C58 C53 -0.2(8) . . . . ? C54 C53 C58 C57 -0.1(8) . . . . ? P2 C53 C58 C57 -179.9(4) . . . . ? C71 P3 C59 C64 -168.7(4) . . . . ? C65 P3 C59 C64 83.6(5) . . . . ? Cu2 P3 C59 C64 -43.7(5) . . . . ? C71 P3 C59 C60 9.4(5) . . . . ? C65 P3 C59 C60 -98.4(4) . . . . ? Cu2 P3 C59 C60 134.4(4) . . . . ? C64 C59 C60 C61 -1.8(8) . . . . ? P3 C59 C60 C61 -179.9(4) . . . . ? C59 C60 C61 C62 0.6(8) . . . . ? C60 C61 C62 C63 0.6(9) . . . . ? C61 C62 C63 C64 -0.6(9) . . . . ? C62 C63 C64 C59 -0.6(9) . . . . ? C60 C59 C64 C63 1.8(8) . . . . ? P3 C59 C64 C63 -180.0(5) . . . . ? C71 P3 C65 C70 -101.1(5) . . . . ? C59 P3 C65 C70 5.8(5) . . . . ? Cu2 P3 C65 C70 135.3(4) . . . . ? C71 P3 C65 C66 79.5(4) . . . . ? C59 P3 C65 C66 -173.6(4) . . . . ? Cu2 P3 C65 C66 -44.0(4) . . . . ? C70 C65 C66 C67 0.2(8) . . . . ? P3 C65 C66 C67 179.6(4) . . . . ? C65 C66 C67 C68 0.0(8) . . . . ? C66 C67 C68 C69 0.1(9) . . . . ? C67 C68 C69 C70 -0.3(9) . . . . ? C68 C69 C70 C65 0.5(9) . . . . ? C66 C65 C70 C69 -0.5(8) . . . . ? P3 C65 C70 C69 -179.8(4) . . . . ? C59 P3 C71 C72 82.4(4) . . . . ? C65 P3 C71 C72 -170.8(4) . . . . ? Cu2 P3 C71 C72 -46.1(4) . . . . ? C59 P3 C71 C76 -95.4(4) . . . . ? C65 P3 C71 C76 11.5(5) . . . . ? Cu2 P3 C71 C76 136.2(4) . . . . ? C76 C71 C72 C73 0.8(7) . . . . ? P3 C71 C72 C73 -177.1(4) . . . . ? C71 C72 C73 C74 -1.0(8) . . . . ? C72 C73 C74 C75 -0.1(8) . . . . ? C73 C74 C75 C76 1.5(9) . . . . ? C74 C75 C76 C71 -1.7(8) . . . . ? C72 C71 C76 C75 0.5(7) . . . . ? P3 C71 C76 C75 178.3(4) . . . . ? C3S O1S C2S C1S -178.1(5) . . . . ? C2S O1S C3S C4S -175.1(5) . . . . ? C7S O2S C6S C5S 171.1(6) . . . . ? C6S O2S C7S C8S 170.7(6) . . . . ? C11S O3S C10S C9S -174.5(8) . . . . ? C10S O3S C11S C12S -174.4(10) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 27.69 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.722 _refine_diff_density_min -2.561 _refine_diff_density_rms 0.178 #===END data_07203b _database_code_depnum_ccdc_archive 'CCDC 681446' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C116 H96 Cu4 Fe4 O4 P4 Se4' _chemical_formula_sum 'C116 H96 Cu4 Fe4 O4 P4 Se4' _chemical_formula_weight 2471.21 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M I-4 _symmetry_space_group_name_Hall I-4 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 18.1709(11) _cell_length_b 18.1709(11) _cell_length_c 15.2964(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5050.6(5) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 77405 _cell_measurement_theta_min 2.04 _cell_measurement_theta_max 27.48 _exptl_crystal_description 'prism fragment' _exptl_crystal_colour orange _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.625 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2480 _exptl_absorpt_coefficient_mu 2.942 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3678 _exptl_absorpt_correction_T_max 0.6667 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa-CCD' _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25354 _diffrn_reflns_av_R_equivalents 0.1306 _diffrn_reflns_av_sigmaI/netI 0.1025 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 27.63 _reflns_number_total 5817 _reflns_number_gt 4095 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997-2001)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 2001)' _computing_publication_material SHELXTL/PC _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+39.6622P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.07(2) _refine_ls_number_reflns 5817 _refine_ls_number_parameters 247 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1053 _refine_ls_R_factor_gt 0.0657 _refine_ls_wR_factor_ref 0.1264 _refine_ls_wR_factor_gt 0.1141 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Se1 Se 0.51630(4) 0.40510(4) 0.10013(5) 0.03252(18) Uani 1 1 d . . . Fe1 Fe 0.47340(7) 0.22382(7) 0.26218(8) 0.0428(3) Uani 1 1 d . . . Cu1 Cu 0.48493(6) 0.38714(6) -0.04924(7) 0.0359(2) Uani 1 1 d . A . P1 P 0.51516(13) 0.29483(13) -0.13792(16) 0.0411(6) Uani 1 1 d . . . O1 O 0.6345(3) 0.3150(4) 0.1492(5) 0.0564(18) Uani 1 1 d . . . C1 C 0.5233(5) 0.2503(5) 0.1470(5) 0.039(2) Uani 1 1 d . . . C2 C 0.4450(5) 0.2436(5) 0.1356(5) 0.041(2) Uani 1 1 d . . . H2A H 0.4109 0.2830 0.1145 0.049 Uiso 1 1 calc R . . C3 C 0.4247(6) 0.1706(5) 0.1608(6) 0.054(3) Uani 1 1 d . . . H3A H 0.3736 0.1501 0.1606 0.065 Uiso 1 1 calc R . . C4 C 0.4885(6) 0.1324(5) 0.1845(6) 0.054(3) Uani 1 1 d . . . H4A H 0.4904 0.0803 0.2055 0.065 Uiso 1 1 calc R . . C5 C 0.5495(6) 0.1808(5) 0.1778(5) 0.048(3) Uani 1 1 d . . . H5A H 0.6018 0.1685 0.1923 0.058 Uiso 1 1 calc R . . C6 C 0.4258(7) 0.3063(7) 0.3357(8) 0.071(3) Uani 1 1 d . . . H6A H 0.3968 0.3490 0.3130 0.085 Uiso 1 1 calc R . . C7 C 0.3974(6) 0.2354(6) 0.3591(7) 0.061(3) Uani 1 1 d . . . H7A H 0.3446 0.2202 0.3555 0.073 Uiso 1 1 calc R . . C8 C 0.4536(6) 0.1924(6) 0.3868(6) 0.056(3) Uani 1 1 d . . . H8A H 0.4484 0.1402 0.4067 0.067 Uiso 1 1 calc R . . C9 C 0.5219(6) 0.2318(6) 0.3818(6) 0.056(3) Uani 1 1 d . . . H9A H 0.5717 0.2133 0.3988 0.068 Uiso 1 1 calc R . . C10 C 0.5039(6) 0.3042(6) 0.3499(7) 0.061(3) Uani 1 1 d . . . H10A H 0.5394 0.3452 0.3388 0.073 Uiso 1 1 calc R . . C11 C 0.5667(5) 0.3155(5) 0.1356(6) 0.043(2) Uani 1 1 d . . . C12 C 0.6123(5) 0.2708(5) -0.1463(7) 0.042(2) Uani 1 1 d . A . C13 C 0.6478(5) 0.2530(6) -0.2212(7) 0.057(3) Uani 1 1 d . . . H13A H 0.6212 0.2547 -0.2746 0.068 Uiso 1 1 calc R A . C14 C 0.7221(6) 0.2323(6) -0.2235(8) 0.067(3) Uani 1 1 d . A . H14A H 0.7456 0.2195 -0.2768 0.080 Uiso 1 1 calc R . . C15 C 0.7605(6) 0.2314(6) -0.1432(10) 0.071(4) Uani 1 1 d . . . H15A H 0.8109 0.2175 -0.1422 0.085 Uiso 1 1 calc R A . C16 C 0.7267(6) 0.2499(6) -0.0684(8) 0.068(3) Uani 1 1 d . A . H16A H 0.7536 0.2494 -0.0151 0.082 Uiso 1 1 calc R . . C17 C 0.6524(5) 0.2701(6) -0.0678(7) 0.059(3) Uani 1 1 d . . . H17A H 0.6291 0.2833 -0.0145 0.071 Uiso 1 1 calc R A . C18 C 0.4872(8) 0.2977(7) -0.2474(6) 0.037(4) Uiso 0.50 1 d PG A 1 C19 C 0.4922(8) 0.3666(6) -0.2866(8) 0.045(5) Uiso 0.50 1 d PG A 1 H19A H 0.5079 0.4078 -0.2533 0.054 Uiso 0.50 1 calc PR A 1 C20 C 0.4742(8) 0.3750(6) -0.3743(8) 0.061(6) Uiso 0.50 1 d PG A 1 H20A H 0.4776 0.4221 -0.4011 0.073 Uiso 0.50 1 calc PR A 1 C21 C 0.4512(8) 0.3146(8) -0.4230(6) 0.055(5) Uiso 0.50 1 d PG A 1 H21A H 0.4390 0.3204 -0.4829 0.066 Uiso 0.50 1 calc PR A 1 C22 C 0.4463(8) 0.2458(6) -0.3838(8) 0.051(5) Uiso 0.50 1 d PG A 1 H22A H 0.4306 0.2045 -0.4171 0.062 Uiso 0.50 1 calc PR A 1 C23 C 0.4642(8) 0.2373(6) -0.2961(8) 0.048(5) Uiso 0.50 1 d PG A 1 H23A H 0.4608 0.1902 -0.2693 0.057 Uiso 0.50 1 calc PR A 1 C18A C 0.4919(8) 0.3202(7) -0.2572(6) 0.035(4) Uiso 0.50 1 d PG A 2 C19A C 0.5061(8) 0.3912(7) -0.2863(7) 0.052(5) Uiso 0.50 1 d PG A 2 H19B H 0.5244 0.4272 -0.2467 0.063 Uiso 0.50 1 calc PR A 2 C20A C 0.4936(8) 0.4098(6) -0.3732(7) 0.049(5) Uiso 0.50 1 d PG A 2 H20B H 0.5033 0.4583 -0.3930 0.058 Uiso 0.50 1 calc PR A 2 C21A C 0.4668(8) 0.3572(7) -0.4310(6) 0.047(5) Uiso 0.50 1 d PG A 2 H21B H 0.4582 0.3699 -0.4904 0.056 Uiso 0.50 1 calc PR A 2 C22A C 0.4526(8) 0.2861(7) -0.4020(7) 0.053(5) Uiso 0.50 1 d PG A 2 H22B H 0.4343 0.2502 -0.4415 0.064 Uiso 0.50 1 calc PR A 2 C23A C 0.4651(8) 0.2676(6) -0.3151(8) 0.052(5) Uiso 0.50 1 d PG A 2 H23B H 0.4554 0.2190 -0.2953 0.062 Uiso 0.50 1 calc PR A 2 C24 C 0.4739(7) 0.2044(6) -0.0948(9) 0.050(6) Uiso 0.50 1 d PG A 1 C25 C 0.5151(5) 0.1453(7) -0.0642(9) 0.048(5) Uiso 0.50 1 d PG A 1 H25A H 0.5672 0.1488 -0.0613 0.058 Uiso 0.50 1 calc PR A 1 C26 C 0.4800(6) 0.0810(6) -0.0378(8) 0.053(5) Uiso 0.50 1 d PG A 1 H26A H 0.5082 0.0406 -0.0169 0.064 Uiso 0.50 1 calc PR A 1 C27 C 0.4038(6) 0.0758(6) -0.0420(9) 0.059(5) Uiso 0.50 1 d PG A 1 H27A H 0.3799 0.0319 -0.0240 0.071 Uiso 0.50 1 calc PR A 1 C28 C 0.3626(5) 0.1349(8) -0.0726(9) 0.046(9) Uiso 0.50 1 d PG A 1 H28A H 0.3105 0.1314 -0.0755 0.056 Uiso 0.50 1 calc PR A 1 C29 C 0.3976(7) 0.1992(7) -0.0990(9) 0.031(4) Uiso 0.50 1 d PG A 1 H29A H 0.3695 0.2396 -0.1199 0.037 Uiso 0.50 1 calc PR A 1 C24A C 0.4712(8) 0.2107(6) -0.1232(9) 0.038(5) Uiso 0.50 1 d PG A 2 C25A C 0.5005(6) 0.1454(7) -0.1553(9) 0.058(6) Uiso 0.50 1 d PG A 2 H25B H 0.5463 0.1458 -0.1852 0.070 Uiso 0.50 1 calc PR A 2 C26A C 0.4628(8) 0.0795(6) -0.1436(10) 0.081(7) Uiso 0.50 1 d PG A 2 H26B H 0.4829 0.0349 -0.1655 0.097 Uiso 0.50 1 calc PR A 2 C27A C 0.3958(8) 0.0790(7) -0.0997(11) 0.068(6) Uiso 0.50 1 d PG A 2 H27B H 0.3701 0.0340 -0.0917 0.081 Uiso 0.50 1 calc PR A 2 C28A C 0.3665(7) 0.1443(9) -0.0677(11) 0.076(14) Uiso 0.50 1 d PG A 2 H28B H 0.3207 0.1439 -0.0377 0.091 Uiso 0.50 1 calc PR A 2 C29A C 0.4042(8) 0.2101(7) -0.0794(10) 0.054(7) Uiso 0.50 1 d PG A 2 H29B H 0.3841 0.2547 -0.0574 0.065 Uiso 0.50 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Se1 0.0316(5) 0.0329(5) 0.0331(4) 0.0031(4) 0.0003(4) -0.0005(4) Fe1 0.0474(8) 0.0389(8) 0.0420(7) -0.0017(6) -0.0004(6) 0.0011(6) Cu1 0.0371(6) 0.0354(6) 0.0353(5) 0.0001(5) -0.0007(5) 0.0043(5) P1 0.0364(13) 0.0377(13) 0.0491(14) -0.0078(11) 0.0031(11) 0.0022(10) O1 0.034(4) 0.069(5) 0.066(5) 0.020(4) -0.006(3) 0.009(3) C1 0.046(5) 0.043(5) 0.028(4) 0.004(4) 0.002(4) 0.002(4) C2 0.055(6) 0.036(5) 0.031(4) 0.001(4) -0.006(4) -0.009(4) C3 0.078(8) 0.040(6) 0.045(6) 0.001(5) 0.004(5) -0.021(5) C4 0.083(8) 0.034(5) 0.045(6) -0.001(4) -0.002(5) -0.001(5) C5 0.070(7) 0.045(6) 0.030(5) -0.003(4) -0.002(5) 0.020(5) C6 0.072(8) 0.077(9) 0.063(8) -0.025(6) -0.001(6) 0.013(7) C7 0.040(6) 0.072(8) 0.071(7) -0.016(6) 0.009(5) -0.007(5) C8 0.057(6) 0.078(7) 0.033(5) 0.000(5) 0.008(5) -0.014(6) C9 0.052(6) 0.077(8) 0.040(6) -0.003(5) -0.009(5) -0.003(5) C10 0.076(8) 0.053(7) 0.054(6) -0.022(5) 0.014(6) -0.020(6) C11 0.041(5) 0.054(6) 0.035(5) -0.003(4) 0.001(4) 0.004(4) C12 0.036(5) 0.039(5) 0.052(6) -0.004(4) -0.001(4) -0.004(4) C13 0.043(6) 0.073(7) 0.055(7) -0.014(6) 0.004(5) 0.008(5) C14 0.065(8) 0.067(8) 0.068(8) -0.006(6) 0.015(6) 0.025(6) C15 0.037(6) 0.056(7) 0.119(11) -0.015(7) 0.009(7) 0.003(5) C16 0.046(6) 0.078(8) 0.080(8) -0.007(7) -0.025(6) 0.007(6) C17 0.052(6) 0.067(7) 0.059(7) -0.008(5) 0.000(5) 0.014(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Se1 C11 1.945(9) . ? Se1 Cu1 2.3772(13) . ? Se1 Cu1 2.4060(13) 4_655 ? Fe1 C8 2.023(9) . ? Fe1 C3 2.031(10) . ? Fe1 C2 2.036(8) . ? Fe1 C9 2.036(9) . ? Fe1 C7 2.038(10) . ? Fe1 C1 2.039(8) . ? Fe1 C5 2.047(9) . ? Fe1 C4 2.061(10) . ? Fe1 C10 2.059(10) . ? Fe1 C6 2.064(11) . ? Cu1 P1 2.226(3) . ? Cu1 Se1 2.4060(13) 3_565 ? P1 C24A 1.740(11) . ? P1 C18 1.752(9) . ? P1 C12 1.823(9) . ? P1 C24 1.923(9) . ? P1 C18A 1.929(9) . ? O1 C11 1.249(10) . ? C1 C5 1.430(12) . ? C1 C11 1.435(12) . ? C1 C2 1.438(12) . ? C2 C3 1.430(12) . ? C2 H2A 1.0000 . ? C3 C4 1.399(14) . ? C3 H3A 1.0000 . ? C4 C5 1.420(14) . ? C4 H4A 1.0000 . ? C5 H5A 1.0000 . ? C6 C7 1.433(15) . ? C6 C10 1.436(15) . ? C6 H6A 1.0000 . ? C7 C8 1.355(14) . ? C7 H7A 1.0000 . ? C8 C9 1.435(13) . ? C8 H8A 1.0000 . ? C9 C10 1.440(14) . ? C9 H9A 1.0000 . ? C10 H10A 1.0000 . ? C12 C13 1.354(13) . ? C12 C17 1.404(14) . ? C13 C14 1.401(13) . ? C13 H13A 0.9500 . ? C14 C15 1.413(16) . ? C14 H14A 0.9500 . ? C15 C16 1.341(16) . ? C15 H15A 0.9500 . ? C16 C17 1.400(13) . ? C16 H16A 0.9500 . ? C17 H17A 0.9500 . ? C18 C19 1.3900 . ? C18 C23 1.3900 . ? C19 C20 1.3900 . ? C19 H19A 0.9500 . ? C20 C21 1.3900 . ? C20 H20A 0.9500 . ? C21 C22 1.3900 . ? C21 H21A 0.9500 . ? C22 C23 1.3900 . ? C22 H22A 0.9500 . ? C23 H23A 0.9500 . ? C18A C19A 1.3900 . ? C18A C23A 1.3900 . ? C19A C20A 1.3900 . ? C19A H19B 0.9500 . ? C20A C21A 1.3900 . ? C20A H20B 0.9500 . ? C21A C22A 1.3900 . ? C21A H21B 0.9500 . ? C22A C23A 1.3900 . ? C22A H22B 0.9500 . ? C23A H23B 0.9500 . ? C24 C25 1.3900 . ? C24 C29 1.3900 . ? C25 C26 1.3900 . ? C25 H25A 0.9500 . ? C26 C27 1.3900 . ? C26 H26A 0.9500 . ? C27 C28 1.3900 . ? C27 H27A 0.9500 . ? C28 C29 1.3900 . ? C28 H28A 0.9500 . ? C29 H29A 0.9500 . ? C24A C25A 1.3900 . ? C24A C29A 1.3900 . ? C25A C26A 1.3900 . ? C25A H25B 0.9500 . ? C26A C27A 1.3900 . ? C26A H26B 0.9500 . ? C27A C28A 1.3900 . ? C27A H27B 0.9500 . ? C28A C29A 1.3900 . ? C28A H28B 0.9500 . ? C29A H29B 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 Se1 Cu1 105.4(3) . . ? C11 Se1 Cu1 104.6(3) . 4_655 ? Cu1 Se1 Cu1 86.94(4) . 4_655 ? C8 Fe1 C3 120.5(4) . . ? C8 Fe1 C2 154.3(4) . . ? C3 Fe1 C2 41.2(3) . . ? C8 Fe1 C9 41.4(4) . . ? C3 Fe1 C9 155.3(4) . . ? C2 Fe1 C9 162.2(4) . . ? C8 Fe1 C7 39.0(4) . . ? C3 Fe1 C7 108.0(4) . . ? C2 Fe1 C7 120.1(4) . . ? C9 Fe1 C7 68.4(4) . . ? C8 Fe1 C1 163.8(4) . . ? C3 Fe1 C1 69.3(4) . . ? C2 Fe1 C1 41.3(3) . . ? C9 Fe1 C1 124.6(4) . . ? C7 Fe1 C1 154.9(4) . . ? C8 Fe1 C5 127.3(4) . . ? C3 Fe1 C5 68.4(4) . . ? C2 Fe1 C5 68.9(4) . . ? C9 Fe1 C5 107.5(4) . . ? C7 Fe1 C5 163.0(4) . . ? C1 Fe1 C5 41.0(3) . . ? C8 Fe1 C4 109.8(4) . . ? C3 Fe1 C4 40.0(4) . . ? C2 Fe1 C4 68.1(4) . . ? C9 Fe1 C4 121.2(4) . . ? C7 Fe1 C4 126.4(4) . . ? C1 Fe1 C4 68.5(4) . . ? C5 Fe1 C4 40.4(4) . . ? C8 Fe1 C10 68.5(4) . . ? C3 Fe1 C10 162.3(5) . . ? C2 Fe1 C10 124.2(4) . . ? C9 Fe1 C10 41.2(4) . . ? C7 Fe1 C10 68.6(4) . . ? C1 Fe1 C10 106.0(4) . . ? C5 Fe1 C10 120.0(4) . . ? C4 Fe1 C10 155.7(5) . . ? C8 Fe1 C6 67.5(5) . . ? C3 Fe1 C6 125.4(5) . . ? C2 Fe1 C6 106.5(5) . . ? C9 Fe1 C6 68.9(5) . . ? C7 Fe1 C6 40.9(4) . . ? C1 Fe1 C6 119.1(5) . . ? C5 Fe1 C6 154.7(5) . . ? C4 Fe1 C6 162.8(5) . . ? C10 Fe1 C6 40.8(4) . . ? P1 Cu1 Se1 129.05(8) . . ? P1 Cu1 Se1 120.07(8) . 3_565 ? Se1 Cu1 Se1 110.82(5) . 3_565 ? C24A P1 C18 91.0(6) . . ? C24A P1 C12 104.0(5) . . ? C18 P1 C12 102.7(6) . . ? C24A P1 C24 13.0(6) . . ? C18 P1 C24 103.9(6) . . ? C12 P1 C24 101.3(5) . . ? C24A P1 C18A 103.4(6) . . ? C18 P1 C18A 12.7(6) . . ? C12 P1 C18A 101.7(6) . . ? C24 P1 C18A 116.3(6) . . ? C24A P1 Cu1 118.0(5) . . ? C18 P1 Cu1 119.3(5) . . ? C12 P1 Cu1 117.6(3) . . ? C24 P1 Cu1 109.8(4) . . ? C18A P1 Cu1 110.0(4) . . ? C5 C1 C11 125.9(9) . . ? C5 C1 C2 107.2(8) . . ? C11 C1 C2 126.8(8) . . ? C5 C1 Fe1 69.8(5) . . ? C11 C1 Fe1 123.0(6) . . ? C2 C1 Fe1 69.2(5) . . ? C3 C2 C1 107.5(8) . . ? C3 C2 Fe1 69.2(5) . . ? C1 C2 Fe1 69.5(5) . . ? C3 C2 H2A 126.2 . . ? C1 C2 H2A 126.2 . . ? Fe1 C2 H2A 126.2 . . ? C4 C3 C2 108.4(9) . . ? C4 C3 Fe1 71.2(6) . . ? C2 C3 Fe1 69.6(5) . . ? C4 C3 H3A 125.8 . . ? C2 C3 H3A 125.8 . . ? Fe1 C3 H3A 125.8 . . ? C3 C4 C5 108.8(8) . . ? C3 C4 Fe1 68.8(6) . . ? C5 C4 Fe1 69.3(5) . . ? C3 C4 H4A 125.6 . . ? C5 C4 H4A 125.6 . . ? Fe1 C4 H4A 125.6 . . ? C4 C5 C1 108.0(9) . . ? C4 C5 Fe1 70.3(6) . . ? C1 C5 Fe1 69.2(5) . . ? C4 C5 H5A 126.0 . . ? C1 C5 H5A 126.0 . . ? Fe1 C5 H5A 126.0 . . ? C7 C6 C10 107.1(10) . . ? C7 C6 Fe1 68.6(6) . . ? C10 C6 Fe1 69.4(6) . . ? C7 C6 H6A 126.4 . . ? C10 C6 H6A 126.4 . . ? Fe1 C6 H6A 126.4 . . ? C8 C7 C6 109.0(10) . . ? C8 C7 Fe1 69.9(6) . . ? C6 C7 Fe1 70.5(6) . . ? C8 C7 H7A 125.5 . . ? C6 C7 H7A 125.5 . . ? Fe1 C7 H7A 125.5 . . ? C7 C8 C9 110.3(10) . . ? C7 C8 Fe1 71.1(6) . . ? C9 C8 Fe1 69.8(5) . . ? C7 C8 H8A 124.8 . . ? C9 C8 H8A 124.8 . . ? Fe1 C8 H8A 124.8 . . ? C8 C9 C10 106.2(9) . . ? C8 C9 Fe1 68.8(5) . . ? C10 C9 Fe1 70.3(5) . . ? C8 C9 H9A 126.9 . . ? C10 C9 H9A 126.9 . . ? Fe1 C9 H9A 126.9 . . ? C6 C10 C9 107.4(10) . . ? C6 C10 Fe1 69.8(6) . . ? C9 C10 Fe1 68.6(5) . . ? C6 C10 H10A 126.3 . . ? C9 C10 H10A 126.3 . . ? Fe1 C10 H10A 126.3 . . ? O1 C11 C1 121.1(9) . . ? O1 C11 Se1 121.1(7) . . ? C1 C11 Se1 117.8(6) . . ? C13 C12 C17 118.3(8) . . ? C13 C12 P1 125.3(8) . . ? C17 C12 P1 116.4(7) . . ? C12 C13 C14 122.9(10) . . ? C12 C13 H13A 118.5 . . ? C14 C13 H13A 118.5 . . ? C13 C14 C15 117.2(10) . . ? C13 C14 H14A 121.4 . . ? C15 C14 H14A 121.4 . . ? C16 C15 C14 120.8(9) . . ? C16 C15 H15A 119.6 . . ? C14 C15 H15A 119.6 . . ? C15 C16 C17 120.8(10) . . ? C15 C16 H16A 119.6 . . ? C17 C16 H16A 119.6 . . ? C16 C17 C12 119.8(10) . . ? C16 C17 H17A 120.1 . . ? C12 C17 H17A 120.1 . . ? C19 C18 C23 120.0 . . ? C19 C18 P1 114.8(7) . . ? C23 C18 P1 125.1(7) . . ? C18 C19 C20 120.0 . . ? C18 C19 H19A 120.0 . . ? C20 C19 H19A 120.0 . . ? C19 C20 C21 120.0 . . ? C19 C20 H20A 120.0 . . ? C21 C20 H20A 120.0 . . ? C22 C21 C20 120.0 . . ? C22 C21 H21A 120.0 . . ? C20 C21 H21A 120.0 . . ? C21 C22 C23 120.0 . . ? C21 C22 H22A 120.0 . . ? C23 C22 H22A 120.0 . . ? C22 C23 C18 120.0 . . ? C22 C23 H23A 120.0 . . ? C18 C23 H23A 120.0 . . ? C19A C18A C23A 120.0 . . ? C19A C18A P1 118.9(7) . . ? C23A C18A P1 121.0(7) . . ? C20A C19A C18A 120.0 . . ? C20A C19A H19B 120.0 . . ? C18A C19A H19B 120.0 . . ? C19A C20A C21A 120.0 . . ? C19A C20A H20B 120.0 . . ? C21A C20A H20B 120.0 . . ? C22A C21A C20A 120.0 . . ? C22A C21A H21B 120.0 . . ? C20A C21A H21B 120.0 . . ? C21A C22A C23A 120.0 . . ? C21A C22A H22B 120.0 . . ? C23A C22A H22B 120.0 . . ? C22A C23A C18A 120.0 . . ? C22A C23A H23B 120.0 . . ? C18A C23A H23B 120.0 . . ? C25 C24 C29 120.0 . . ? C25 C24 P1 124.4(7) . . ? C29 C24 P1 115.5(7) . . ? C26 C25 C24 120.0 . . ? C26 C25 H25A 120.0 . . ? C24 C25 H25A 120.0 . . ? C27 C26 C25 120.0 . . ? C27 C26 H26A 120.0 . . ? C25 C26 H26A 120.0 . . ? C26 C27 C28 120.0 . . ? C26 C27 H27A 120.0 . . ? C28 C27 H27A 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 H28A 120.0 . . ? C29 C28 H28A 120.0 . . ? C28 C29 C24 120.0 . . ? C28 C29 H29A 120.0 . . ? C24 C29 H29A 120.0 . . ? C25A C24A C29A 120.0 . . ? C25A C24A P1 121.9(8) . . ? C29A C24A P1 118.1(8) . . ? C26A C25A C24A 120.0 . . ? C26A C25A H25B 120.0 . . ? C24A C25A H25B 120.0 . . ? C25A C26A C27A 120.0 . . ? C25A C26A H26B 120.0 . . ? C27A C26A H26B 120.0 . . ? C26A C27A C28A 120.0 . . ? C26A C27A H27B 120.0 . . ? C28A C27A H27B 120.0 . . ? C27A C28A C29A 120.0 . . ? C27A C28A H28B 120.0 . . ? C29A C28A H28B 120.0 . . ? C28A C29A C24A 120.0 . . ? C28A C29A H29B 120.0 . . ? C24A C29A H29B 120.0 . . ? 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 C11 Se1 Cu1 P1 -6.1(3) . . . . ? Cu1 Se1 Cu1 P1 98.21(11) 4_655 . . . ? C11 Se1 Cu1 Se1 171.0(3) . . . 3_565 ? Cu1 Se1 Cu1 Se1 -84.730(16) 4_655 . . 3_565 ? Se1 Cu1 P1 C24A 73.9(6) . . . . ? Se1 Cu1 P1 C24A -102.9(5) 3_565 . . . ? Se1 Cu1 P1 C18 -177.4(5) . . . . ? Se1 Cu1 P1 C18 5.8(6) 3_565 . . . ? Se1 Cu1 P1 C12 -52.1(4) . . . . ? Se1 Cu1 P1 C12 131.1(4) 3_565 . . . ? Se1 Cu1 P1 C24 63.0(5) . . . . ? Se1 Cu1 P1 C24 -113.9(4) 3_565 . . . ? Se1 Cu1 P1 C18A -167.8(5) . . . . ? Se1 Cu1 P1 C18A 15.4(5) 3_565 . . . ? C8 Fe1 C1 C5 49.6(16) . . . . ? C3 Fe1 C1 C5 -80.5(6) . . . . ? C2 Fe1 C1 C5 -118.5(8) . . . . ? C9 Fe1 C1 C5 76.4(7) . . . . ? C7 Fe1 C1 C5 -168.9(9) . . . . ? C4 Fe1 C1 C5 -37.5(6) . . . . ? C10 Fe1 C1 C5 117.5(6) . . . . ? C6 Fe1 C1 C5 159.6(6) . . . . ? C8 Fe1 C1 C11 -70.8(17) . . . . ? C3 Fe1 C1 C11 159.1(9) . . . . ? C2 Fe1 C1 C11 121.2(10) . . . . ? C9 Fe1 C1 C11 -44.0(9) . . . . ? C7 Fe1 C1 C11 70.8(13) . . . . ? C5 Fe1 C1 C11 -120.4(10) . . . . ? C4 Fe1 C1 C11 -157.9(9) . . . . ? C10 Fe1 C1 C11 -2.9(9) . . . . ? C6 Fe1 C1 C11 39.3(9) . . . . ? C8 Fe1 C1 C2 168.0(13) . . . . ? C3 Fe1 C1 C2 38.0(5) . . . . ? C9 Fe1 C1 C2 -165.2(6) . . . . ? C7 Fe1 C1 C2 -50.4(11) . . . . ? C5 Fe1 C1 C2 118.5(8) . . . . ? C4 Fe1 C1 C2 81.0(6) . . . . ? C10 Fe1 C1 C2 -124.0(6) . . . . ? C6 Fe1 C1 C2 -81.9(6) . . . . ? C5 C1 C2 C3 0.8(10) . . . . ? C11 C1 C2 C3 -175.2(8) . . . . ? Fe1 C1 C2 C3 -59.0(6) . . . . ? C5 C1 C2 Fe1 59.7(6) . . . . ? C11 C1 C2 Fe1 -116.3(9) . . . . ? C8 Fe1 C2 C3 -53.2(12) . . . . ? C9 Fe1 C2 C3 162.5(13) . . . . ? C7 Fe1 C2 C3 -83.1(7) . . . . ? C1 Fe1 C2 C3 119.1(8) . . . . ? C5 Fe1 C2 C3 80.9(6) . . . . ? C4 Fe1 C2 C3 37.3(6) . . . . ? C10 Fe1 C2 C3 -166.5(6) . . . . ? C6 Fe1 C2 C3 -125.4(7) . . . . ? C8 Fe1 C2 C1 -172.3(9) . . . . ? C3 Fe1 C2 C1 -119.1(8) . . . . ? C9 Fe1 C2 C1 43.4(15) . . . . ? C7 Fe1 C2 C1 157.8(6) . . . . ? C5 Fe1 C2 C1 -38.2(5) . . . . ? C4 Fe1 C2 C1 -81.8(6) . . . . ? C10 Fe1 C2 C1 74.4(7) . . . . ? C6 Fe1 C2 C1 115.5(6) . . . . ? C1 C2 C3 C4 -1.8(10) . . . . ? Fe1 C2 C3 C4 -60.9(7) . . . . ? C1 C2 C3 Fe1 59.1(6) . . . . ? C8 Fe1 C3 C4 -84.8(7) . . . . ? C2 Fe1 C3 C4 118.9(9) . . . . ? C9 Fe1 C3 C4 -48.3(12) . . . . ? C7 Fe1 C3 C4 -125.6(6) . . . . ? C1 Fe1 C3 C4 80.8(6) . . . . ? C5 Fe1 C3 C4 36.7(6) . . . . ? C10 Fe1 C3 C4 158.5(13) . . . . ? C6 Fe1 C3 C4 -167.6(7) . . . . ? C8 Fe1 C3 C2 156.3(6) . . . . ? C9 Fe1 C3 C2 -167.2(9) . . . . ? C7 Fe1 C3 C2 115.5(6) . . . . ? C1 Fe1 C3 C2 -38.1(5) . . . . ? C5 Fe1 C3 C2 -82.2(6) . . . . ? C4 Fe1 C3 C2 -118.9(9) . . . . ? C10 Fe1 C3 C2 39.6(16) . . . . ? C6 Fe1 C3 C2 73.6(8) . . . . ? C2 C3 C4 C5 2.1(11) . . . . ? Fe1 C3 C4 C5 -57.8(7) . . . . ? C2 C3 C4 Fe1 59.9(6) . . . . ? C8 Fe1 C4 C3 114.2(6) . . . . ? C2 Fe1 C4 C3 -38.4(6) . . . . ? C9 Fe1 C4 C3 158.6(6) . . . . ? C7 Fe1 C4 C3 73.7(7) . . . . ? C1 Fe1 C4 C3 -83.0(6) . . . . ? C5 Fe1 C4 C3 -121.0(8) . . . . ? C10 Fe1 C4 C3 -164.2(9) . . . . ? C6 Fe1 C4 C3 36.5(18) . . . . ? C8 Fe1 C4 C5 -124.8(6) . . . . ? C3 Fe1 C4 C5 121.0(8) . . . . ? C2 Fe1 C4 C5 82.6(6) . . . . ? C9 Fe1 C4 C5 -80.4(6) . . . . ? C7 Fe1 C4 C5 -165.3(6) . . . . ? C1 Fe1 C4 C5 38.0(5) . . . . ? C10 Fe1 C4 C5 -43.2(12) . . . . ? C6 Fe1 C4 C5 157.5(15) . . . . ? C3 C4 C5 C1 -1.6(11) . . . . ? Fe1 C4 C5 C1 -59.1(6) . . . . ? C3 C4 C5 Fe1 57.6(7) . . . . ? C11 C1 C5 C4 176.5(8) . . . . ? C2 C1 C5 C4 0.4(10) . . . . ? Fe1 C1 C5 C4 59.8(6) . . . . ? C11 C1 C5 Fe1 116.7(9) . . . . ? C2 C1 C5 Fe1 -59.4(6) . . . . ? C8 Fe1 C5 C4 76.3(7) . . . . ? C3 Fe1 C5 C4 -36.3(5) . . . . ? C2 Fe1 C5 C4 -80.7(6) . . . . ? C9 Fe1 C5 C4 117.8(6) . . . . ? C7 Fe1 C5 C4 44.5(16) . . . . ? C1 Fe1 C5 C4 -119.2(8) . . . . ? C10 Fe1 C5 C4 161.0(6) . . . . ? C6 Fe1 C5 C4 -164.6(10) . . . . ? C8 Fe1 C5 C1 -164.5(5) . . . . ? C3 Fe1 C5 C1 82.9(6) . . . . ? C2 Fe1 C5 C1 38.5(5) . . . . ? C9 Fe1 C5 C1 -123.0(6) . . . . ? C7 Fe1 C5 C1 163.7(13) . . . . ? C4 Fe1 C5 C1 119.2(8) . . . . ? C10 Fe1 C5 C1 -79.8(7) . . . . ? C6 Fe1 C5 C1 -45.4(12) . . . . ? C8 Fe1 C6 C7 -36.3(6) . . . . ? C3 Fe1 C6 C7 76.0(8) . . . . ? C2 Fe1 C6 C7 117.2(7) . . . . ? C9 Fe1 C6 C7 -81.0(7) . . . . ? C1 Fe1 C6 C7 160.2(6) . . . . ? C5 Fe1 C6 C7 -167.5(9) . . . . ? C4 Fe1 C6 C7 48.1(19) . . . . ? C10 Fe1 C6 C7 -119.0(10) . . . . ? C8 Fe1 C6 C10 82.8(7) . . . . ? C3 Fe1 C6 C10 -164.9(6) . . . . ? C2 Fe1 C6 C10 -123.7(7) . . . . ? C9 Fe1 C6 C10 38.1(7) . . . . ? C7 Fe1 C6 C10 119.0(10) . . . . ? C1 Fe1 C6 C10 -80.7(8) . . . . ? C5 Fe1 C6 C10 -48.4(14) . . . . ? C4 Fe1 C6 C10 167.1(13) . . . . ? C10 C6 C7 C8 0.6(12) . . . . ? Fe1 C6 C7 C8 59.6(8) . . . . ? C10 C6 C7 Fe1 -58.9(7) . . . . ? C3 Fe1 C7 C8 116.5(7) . . . . ? C2 Fe1 C7 C8 159.9(6) . . . . ? C9 Fe1 C7 C8 -37.5(6) . . . . ? C1 Fe1 C7 C8 -164.0(8) . . . . ? C5 Fe1 C7 C8 41.7(17) . . . . ? C4 Fe1 C7 C8 76.1(8) . . . . ? C10 Fe1 C7 C8 -81.9(7) . . . . ? C6 Fe1 C7 C8 -119.8(9) . . . . ? C8 Fe1 C7 C6 119.8(9) . . . . ? C3 Fe1 C7 C6 -123.7(7) . . . . ? C2 Fe1 C7 C6 -80.3(7) . . . . ? C9 Fe1 C7 C6 82.2(7) . . . . ? C1 Fe1 C7 C6 -44.3(13) . . . . ? C5 Fe1 C7 C6 161.5(13) . . . . ? C4 Fe1 C7 C6 -164.2(7) . . . . ? C10 Fe1 C7 C6 37.8(7) . . . . ? C6 C7 C8 C9 -1.0(12) . . . . ? Fe1 C7 C8 C9 59.0(7) . . . . ? C6 C7 C8 Fe1 -59.9(8) . . . . ? C3 Fe1 C8 C7 -80.9(8) . . . . ? C2 Fe1 C8 C7 -43.2(13) . . . . ? C9 Fe1 C8 C7 121.1(10) . . . . ? C1 Fe1 C8 C7 155.3(13) . . . . ? C5 Fe1 C8 C7 -165.9(6) . . . . ? C4 Fe1 C8 C7 -123.8(7) . . . . ? C10 Fe1 C8 C7 82.1(7) . . . . ? C6 Fe1 C8 C7 38.0(6) . . . . ? C3 Fe1 C8 C9 158.0(6) . . . . ? C2 Fe1 C8 C9 -164.3(8) . . . . ? C7 Fe1 C8 C9 -121.1(10) . . . . ? C1 Fe1 C8 C9 34.2(18) . . . . ? C5 Fe1 C8 C9 73.0(8) . . . . ? C4 Fe1 C8 C9 115.1(7) . . . . ? C10 Fe1 C8 C9 -39.0(6) . . . . ? C6 Fe1 C8 C9 -83.1(7) . . . . ? C7 C8 C9 C10 1.0(12) . . . . ? Fe1 C8 C9 C10 60.7(6) . . . . ? C7 C8 C9 Fe1 -59.7(8) . . . . ? C3 Fe1 C9 C8 -50.8(13) . . . . ? C2 Fe1 C9 C8 157.5(12) . . . . ? C7 Fe1 C9 C8 35.4(6) . . . . ? C1 Fe1 C9 C8 -169.0(6) . . . . ? C5 Fe1 C9 C8 -127.1(7) . . . . ? C4 Fe1 C9 C8 -85.0(7) . . . . ? C10 Fe1 C9 C8 117.2(9) . . . . ? C6 Fe1 C9 C8 79.5(7) . . . . ? C8 Fe1 C9 C10 -117.2(9) . . . . ? C3 Fe1 C9 C10 -168.0(9) . . . . ? C2 Fe1 C9 C10 40.4(16) . . . . ? C7 Fe1 C9 C10 -81.8(7) . . . . ? C1 Fe1 C9 C10 73.8(7) . . . . ? C5 Fe1 C9 C10 115.7(6) . . . . ? C4 Fe1 C9 C10 157.9(6) . . . . ? C6 Fe1 C9 C10 -37.7(6) . . . . ? C7 C6 C10 C9 0.0(11) . . . . ? Fe1 C6 C10 C9 -58.4(7) . . . . ? C7 C6 C10 Fe1 58.4(7) . . . . ? C8 C9 C10 C6 -0.5(11) . . . . ? Fe1 C9 C10 C6 59.2(7) . . . . ? C8 C9 C10 Fe1 -59.7(6) . . . . ? C8 Fe1 C10 C6 -80.0(8) . . . . ? C3 Fe1 C10 C6 44.2(17) . . . . ? C2 Fe1 C10 C6 74.7(8) . . . . ? C9 Fe1 C10 C6 -119.2(10) . . . . ? C7 Fe1 C10 C6 -37.9(7) . . . . ? C1 Fe1 C10 C6 116.2(7) . . . . ? C5 Fe1 C10 C6 158.4(7) . . . . ? C4 Fe1 C10 C6 -170.8(10) . . . . ? C8 Fe1 C10 C9 39.2(6) . . . . ? C3 Fe1 C10 C9 163.4(12) . . . . ? C2 Fe1 C10 C9 -166.1(6) . . . . ? C7 Fe1 C10 C9 81.2(7) . . . . ? C1 Fe1 C10 C9 -124.7(6) . . . . ? C5 Fe1 C10 C9 -82.5(7) . . . . ? C4 Fe1 C10 C9 -51.6(12) . . . . ? C6 Fe1 C10 C9 119.2(10) . . . . ? C5 C1 C11 O1 3.1(14) . . . . ? C2 C1 C11 O1 178.4(9) . . . . ? Fe1 C1 C11 O1 90.9(10) . . . . ? C5 C1 C11 Se1 -175.9(7) . . . . ? C2 C1 C11 Se1 -0.6(12) . . . . ? Fe1 C1 C11 Se1 -88.1(8) . . . . ? Cu1 Se1 C11 O1 108.2(7) . . . . ? Cu1 Se1 C11 O1 17.4(8) 4_655 . . . ? Cu1 Se1 C11 C1 -72.7(7) . . . . ? Cu1 Se1 C11 C1 -163.6(6) 4_655 . . . ? C24A P1 C12 C13 88.5(10) . . . . ? C18 P1 C12 C13 -5.8(10) . . . . ? C24 P1 C12 C13 101.5(10) . . . . ? C18A P1 C12 C13 -18.7(10) . . . . ? Cu1 P1 C12 C13 -138.9(8) . . . . ? C24A P1 C12 C17 -90.8(9) . . . . ? C18 P1 C12 C17 174.9(8) . . . . ? C24 P1 C12 C17 -77.8(9) . . . . ? C18A P1 C12 C17 162.0(8) . . . . ? Cu1 P1 C12 C17 41.8(9) . . . . ? C17 C12 C13 C14 1.6(16) . . . . ? P1 C12 C13 C14 -177.6(8) . . . . ? C12 C13 C14 C15 -0.9(17) . . . . ? C13 C14 C15 C16 -0.2(18) . . . . ? C14 C15 C16 C17 0.5(18) . . . . ? C15 C16 C17 C12 0.2(18) . . . . ? C13 C12 C17 C16 -1.3(16) . . . . ? P1 C12 C17 C16 178.0(8) . . . . ? C24A P1 C18 C19 163.4(8) . . . . ? C12 P1 C18 C19 -91.9(7) . . . . ? C24 P1 C18 C19 162.8(7) . . . . ? C18A P1 C18 C19 -5(4) . . . . ? Cu1 P1 C18 C19 40.2(8) . . . . ? C24A P1 C18 C23 -19.2(10) . . . . ? C12 P1 C18 C23 85.4(9) . . . . ? C24 P1 C18 C23 -19.9(10) . . . . ? C18A P1 C18 C23 172(4) . . . . ? Cu1 P1 C18 C23 -142.5(7) . . . . ? C23 C18 C19 C20 0.0 . . . . ? P1 C18 C19 C20 177.5(11) . . . . ? C18 C19 C20 C21 0.0 . . . . ? C19 C20 C21 C22 0.0 . . . . ? C20 C21 C22 C23 0.0 . . . . ? C21 C22 C23 C18 0.0 . . . . ? C19 C18 C23 C22 0.0 . . . . ? P1 C18 C23 C22 -177.3(12) . . . . ? C24A P1 C18A C19A 167.5(8) . . . . ? C18 P1 C18A C19A 179(4) . . . . ? C12 P1 C18A C19A -84.8(8) . . . . ? C24 P1 C18A C19A 166.1(7) . . . . ? Cu1 P1 C18A C19A 40.5(8) . . . . ? C24A P1 C18A C23A -16.0(10) . . . . ? C18 P1 C18A C23A -4(3) . . . . ? C12 P1 C18A C23A 91.7(8) . . . . ? C24 P1 C18A C23A -17.3(10) . . . . ? Cu1 P1 C18A C23A -143.0(7) . . . . ? C23A C18A C19A C20A 0.0 . . . . ? P1 C18A C19A C20A 176.6(10) . . . . ? C18A C19A C20A C21A 0.0 . . . . ? C19A C20A C21A C22A 0.0 . . . . ? C20A C21A C22A C23A 0.0 . . . . ? C21A C22A C23A C18A 0.0 . . . . ? C19A C18A C23A C22A 0.0 . . . . ? P1 C18A C23A C22A -176.5(11) . . . . ? C24A P1 C24 C25 114(3) . . . . ? C18 P1 C24 C25 117.1(9) . . . . ? C12 P1 C24 C25 10.8(9) . . . . ? C18A P1 C24 C25 120.0(9) . . . . ? Cu1 P1 C24 C25 -114.2(7) . . . . ? C24A P1 C24 C29 -63(3) . . . . ? C18 P1 C24 C29 -60.2(8) . . . . ? C12 P1 C24 C29 -166.6(7) . . . . ? C18A P1 C24 C29 -57.3(9) . . . . ? Cu1 P1 C24 C29 68.4(7) . . . . ? C29 C24 C25 C26 0.0 . . . . ? P1 C24 C25 C26 -177.3(10) . . . . ? C24 C25 C26 C27 0.0 . . . . ? C25 C26 C27 C28 0.0 . . . . ? C26 C27 C28 C29 0.0 . . . . ? C27 C28 C29 C24 0.0 . . . . ? C25 C24 C29 C28 0.0 . . . . ? P1 C24 C29 C28 177.5(9) . . . . ? C18 P1 C24A C25A 75.7(10) . . . . ? C12 P1 C24A C25A -27.7(10) . . . . ? C24 P1 C24A C25A -107(3) . . . . ? C18A P1 C24A C25A 78.2(10) . . . . ? Cu1 P1 C24A C25A -160.1(7) . . . . ? C18 P1 C24A C29A -103.1(9) . . . . ? C12 P1 C24A C29A 153.5(7) . . . . ? C24 P1 C24A C29A 74(3) . . . . ? C18A P1 C24A C29A -100.5(8) . . . . ? Cu1 P1 C24A C29A 21.2(9) . . . . ? C29A C24A C25A C26A 0.0 . . . . ? P1 C24A C25A C26A -178.7(11) . . . . ? C24A C25A C26A C27A 0.0 . . . . ? C25A C26A C27A C28A 0.0 . . . . ? C26A C27A C28A C29A 0.0 . . . . ? C27A C28A C29A C24A 0.0 . . . . ? C25A C24A C29A C28A 0.0 . . . . ? P1 C24A C29A C28A 178.7(10) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.63 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.583 _refine_diff_density_min -0.575 _refine_diff_density_rms 0.110 #===END data_07151b _database_code_depnum_ccdc_archive 'CCDC 681447' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C116 H96 Ag4 Fe4 O4 P4 Se4' _chemical_formula_sum 'C116 H96 Ag4 Fe4 O4 P4 Se4' _chemical_formula_weight 2648.53 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M I-4 _symmetry_space_group_name_Hall I-4 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 18.5033(8) _cell_length_b 18.5033(8) _cell_length_c 15.5266(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5315.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 12111 _cell_measurement_theta_min 1.70 _cell_measurement_theta_max 27.48 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.655 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2624 _exptl_absorpt_coefficient_mu 2.732 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6111 _exptl_absorpt_correction_T_max 0.8755 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa-CCD' _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27163 _diffrn_reflns_av_R_equivalents 0.1057 _diffrn_reflns_av_sigmaI/netI 0.1170 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 27.33 _reflns_number_total 5560 _reflns_number_gt 2549 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997-2001)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 2001)' _computing_publication_material SHELXTL/PC _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.007(11) _refine_ls_number_reflns 5560 _refine_ls_number_parameters 277 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1499 _refine_ls_R_factor_gt 0.0397 _refine_ls_wR_factor_ref 0.0916 _refine_ls_wR_factor_gt 0.0707 _refine_ls_goodness_of_fit_ref 0.854 _refine_ls_restrained_S_all 0.854 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.98361(3) 0.61166(3) 0.79845(3) 0.0873(2) Uani 1 1 d . A . Se1 Se 1.01013(4) 0.59869(4) 0.63564(4) 0.0823(2) Uani 1 1 d . . . Fe1 Fe 0.97258(6) 0.77905(6) 0.48751(7) 0.0917(3) Uani 1 1 d . . . O1 O 1.1273(3) 0.6897(3) 0.6089(4) 0.117(2) Uani 1 1 d . . . C1 C 1.0187(5) 0.7530(5) 0.6022(4) 0.082(2) Uani 1 1 d . . . C2 C 0.9428(5) 0.7595(5) 0.6113(4) 0.093(2) Uani 1 1 d . . . H2A H 0.9097 0.7215 0.6308 0.112 Uiso 1 1 calc R . . C3 C 0.9233(6) 0.8295(6) 0.5875(5) 0.113(3) Uani 1 1 d . . . H3A H 0.8742 0.8491 0.5872 0.135 Uiso 1 1 calc R . . C4 C 0.9846(8) 0.8660(5) 0.5647(5) 0.121(4) Uani 1 1 d . . . H4A H 0.9862 0.9164 0.5451 0.146 Uiso 1 1 calc R . . C5 C 1.0447(6) 0.8202(6) 0.5725(5) 0.111(3) Uani 1 1 d . . . H5A H 1.0951 0.8328 0.5606 0.133 Uiso 1 1 calc R . . C6 C 1.0007(8) 0.7024(7) 0.4031(6) 0.115(3) Uani 1 1 d . . . H6A H 1.0337 0.6622 0.4152 0.138 Uiso 1 1 calc R . . C7 C 0.9266(9) 0.7004(7) 0.4138(7) 0.129(4) Uani 1 1 d . . . H7A H 0.8977 0.6594 0.4340 0.155 Uiso 1 1 calc R . . C8 C 0.9015(6) 0.7676(9) 0.3902(6) 0.125(3) Uani 1 1 d . . . H8A H 0.8508 0.7827 0.3919 0.150 Uiso 1 1 calc R . . C9 C 0.9581(8) 0.8101(5) 0.3638(5) 0.113(3) Uani 1 1 d . . . H9A H 0.9547 0.8601 0.3431 0.136 Uiso 1 1 calc R . . C10 C 1.0215(6) 0.7695(8) 0.3711(5) 0.113(3) Uani 1 1 d . . . H10A H 1.0706 0.7849 0.3559 0.135 Uiso 1 1 calc R . . C11 C 1.0620(5) 0.6885(5) 0.6141(4) 0.086(2) Uani 1 1 d . . . P1 P 1.01845(12) 0.70998(12) 0.89449(13) 0.0938(6) Uani 1 1 d . . . C12 C 1.1135(4) 0.7342(4) 0.8969(6) 0.094(2) Uani 1 1 d . A . C13 C 1.1503(5) 0.7512(5) 0.9729(7) 0.118(3) Uani 1 1 d . . . H13A H 1.1261 0.7498 1.0254 0.142 Uiso 1 1 calc R A . C14 C 1.2222(7) 0.7700(6) 0.9703(10) 0.140(4) Uani 1 1 d . A . H14A H 1.2460 0.7831 1.0207 0.168 Uiso 1 1 calc R . . C15 C 1.2584(7) 0.7694(6) 0.8947(13) 0.159(5) Uani 1 1 d . . . H15A H 1.3071 0.7815 0.8939 0.191 Uiso 1 1 calc R A . C16 C 1.2248(9) 0.7515(7) 0.8203(10) 0.164(5) Uani 1 1 d . A . H16A H 1.2501 0.7518 0.7685 0.196 Uiso 1 1 calc R . . C17 C 1.1519(6) 0.7327(5) 0.8221(7) 0.128(3) Uani 1 1 d . . . H17A H 1.1291 0.7188 0.7714 0.154 Uiso 1 1 calc R A . C18 C 0.9737(6) 0.7949(6) 0.8811(8) 0.084(6) Uiso 0.50 1 d PG A 1 C19 C 1.0031(6) 0.8597(8) 0.9101(8) 0.136(6) Uiso 0.50 1 d PG A 1 H19A H 1.0470 0.8597 0.9393 0.163 Uiso 0.50 1 calc PR A 1 C20 C 0.9668(7) 0.9243(6) 0.8955(8) 0.156(8) Uiso 0.50 1 d PG A 1 H20A H 0.9865 0.9676 0.9149 0.188 Uiso 0.50 1 calc PR A 1 C21 C 0.9013(7) 0.9242(6) 0.8518(8) 0.133(7) Uiso 0.50 1 d PG A 1 H21A H 0.8770 0.9675 0.8421 0.160 Uiso 0.50 1 calc PR A 1 C22 C 0.8719(6) 0.8595(7) 0.8228(8) 0.095(9) Uiso 0.50 1 d PG A 1 H22A H 0.8280 0.8594 0.7937 0.114 Uiso 0.50 1 calc PR A 1 C23 C 0.9081(6) 0.7949(6) 0.8375(9) 0.079(6) Uiso 0.50 1 d PG A 1 H23A H 0.8885 0.7516 0.8181 0.095 Uiso 0.50 1 calc PR A 1 C18A C 0.9783(9) 0.7940(6) 0.8537(10) 0.113(7) Uiso 0.50 1 d PGU A 2 C19A C 1.0144(6) 0.8550(8) 0.8239(8) 0.121(6) Uiso 0.50 1 d PGU A 2 H19B H 1.0646 0.8558 0.8228 0.145 Uiso 0.50 1 calc PR A 2 C20A C 0.9754(7) 0.9147(6) 0.7959(8) 0.146(7) Uiso 0.50 1 d PGU A 2 H20B H 0.9996 0.9555 0.7760 0.175 Uiso 0.50 1 calc PR A 2 C21A C 0.9003(7) 0.9135(7) 0.7977(8) 0.117(5) Uiso 0.50 1 d PGU A 2 H21B H 0.8742 0.9535 0.7790 0.141 Uiso 0.50 1 calc PR A 2 C22A C 0.8642(6) 0.8526(9) 0.8274(11) 0.163(16) Uiso 0.50 1 d PGU A 2 H22B H 0.8139 0.8518 0.8286 0.196 Uiso 0.50 1 calc PR A 2 C23A C 0.9032(9) 0.7928(8) 0.8554(12) 0.154(13) Uiso 0.50 1 d PGU A 2 H23B H 0.8790 0.7520 0.8753 0.185 Uiso 0.50 1 calc PR A 2 C24 C 0.9949(4) 0.6934(6) 1.0063(5) 0.095(2) Uani 1 1 d . A . C25 C 0.9700(5) 0.7469(6) 1.0613(7) 0.130(3) Uani 1 1 d . . . H25A H 0.9640 0.7941 1.0419 0.156 Uiso 1 1 calc R A . C26 C 0.9537(7) 0.7283(10) 1.1475(10) 0.166(6) Uani 1 1 d . A . H26A H 0.9350 0.7630 1.1846 0.199 Uiso 1 1 calc R . . C27 C 0.9651(8) 0.6615(10) 1.1756(9) 0.174(7) Uani 1 1 d . . . H27A H 0.9566 0.6514 1.2334 0.209 Uiso 1 1 calc R A . C28 C 0.9884(7) 0.6077(7) 1.1242(7) 0.168(4) Uani 1 1 d . A . H28A H 0.9945 0.5610 1.1450 0.202 Uiso 1 1 calc R . . C30 C 1.0030(6) 0.6249(6) 1.0383(6) 0.123(3) Uani 1 1 d . . . H30A H 1.0188 0.5885 1.0015 0.148 Uiso 1 1 calc R A . 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 Ag1 0.0982(4) 0.0898(4) 0.0739(3) -0.0010(3) 0.0016(3) -0.0061(3) Se1 0.0904(5) 0.0881(6) 0.0685(4) 0.0072(4) -0.0040(4) -0.0035(4) Fe1 0.1133(9) 0.0918(8) 0.0699(6) 0.0041(6) 0.0013(6) -0.0019(7) O1 0.087(4) 0.143(5) 0.120(5) 0.029(4) 0.002(4) -0.012(4) C1 0.094(7) 0.090(7) 0.061(4) 0.000(4) -0.001(4) -0.008(6) C2 0.125(8) 0.091(7) 0.064(5) 0.003(4) 0.008(4) 0.019(5) C3 0.153(9) 0.106(8) 0.079(6) -0.002(5) 0.018(6) 0.025(7) C4 0.214(13) 0.080(7) 0.071(5) 0.007(5) -0.012(7) -0.018(8) C5 0.148(9) 0.092(7) 0.094(6) 0.005(5) -0.011(6) -0.028(7) C6 0.137(10) 0.124(10) 0.083(6) -0.010(6) -0.011(6) 0.030(8) C7 0.158(12) 0.121(10) 0.108(7) -0.028(7) 0.000(8) -0.045(9) C8 0.123(9) 0.154(11) 0.097(7) -0.008(7) -0.008(6) -0.010(9) C9 0.157(9) 0.112(7) 0.071(5) 0.010(5) -0.013(6) -0.004(9) C10 0.122(9) 0.139(9) 0.078(6) -0.007(6) 0.017(6) -0.008(8) C11 0.083(6) 0.111(7) 0.066(5) 0.017(4) -0.009(4) -0.016(5) P1 0.0940(16) 0.0933(15) 0.0942(15) -0.0133(12) -0.0049(12) 0.0007(13) C12 0.093(6) 0.083(6) 0.108(7) -0.014(5) 0.002(6) 0.001(5) C13 0.095(8) 0.116(7) 0.143(9) -0.019(6) -0.006(7) -0.005(6) C14 0.097(9) 0.123(9) 0.199(13) -0.038(9) -0.016(8) -0.007(7) C15 0.092(9) 0.112(8) 0.273(19) -0.025(11) -0.009(11) 0.002(7) C16 0.148(12) 0.169(11) 0.173(13) -0.003(9) 0.056(10) -0.006(9) C17 0.110(8) 0.144(9) 0.130(9) -0.023(7) 0.014(7) -0.008(7) C24 0.096(6) 0.109(7) 0.079(5) -0.043(6) -0.001(4) -0.024(5) C25 0.121(8) 0.156(9) 0.114(8) -0.037(7) -0.011(6) -0.004(7) C26 0.117(9) 0.264(18) 0.117(12) -0.101(12) 0.002(8) -0.002(12) C27 0.174(13) 0.256(19) 0.094(9) -0.031(12) -0.005(8) -0.049(14) C28 0.238(15) 0.183(14) 0.082(8) 0.003(8) -0.013(8) -0.023(12) C30 0.158(9) 0.117(8) 0.094(7) -0.021(6) 0.000(6) -0.022(7) _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 Ag1 P1 2.439(2) . ? Ag1 Se1 2.5862(8) . ? Ag1 Se1 2.6260(9) 8_646 ? Ag1 Ag1 3.3143(9) 8_646 ? Ag1 Ag1 3.3143(9) 7_566 ? Se1 C11 1.949(8) . ? Se1 Ag1 2.6260(9) 7_566 ? Fe1 C6 2.000(9) . ? Fe1 C8 2.015(10) . ? Fe1 C4 2.019(9) . ? Fe1 C9 2.022(8) . ? Fe1 C5 2.025(9) . ? Fe1 C3 2.027(8) . ? Fe1 C10 2.030(8) . ? Fe1 C2 2.033(7) . ? Fe1 C1 2.033(8) . ? Fe1 C7 2.037(9) . ? O1 C11 1.211(8) . ? C1 C5 1.410(10) . ? C1 C2 1.418(10) . ? C1 C11 1.449(11) . ? C2 C3 1.393(11) . ? C2 H2A 0.9800 . ? C3 C4 1.366(13) . ? C3 H3A 0.9800 . ? C4 C5 1.403(13) . ? C4 H4A 0.9800 . ? C5 H5A 0.9800 . ? C6 C7 1.382(12) . ? C6 C10 1.391(12) . ? C6 H6A 0.9800 . ? C7 C8 1.376(13) . ? C7 H7A 0.9800 . ? C8 C9 1.373(12) . ? C8 H8A 0.9800 . ? C9 C10 1.398(11) . ? C9 H9A 0.9800 . ? C10 H10A 0.9800 . ? P1 C18 1.788(10) . ? P1 C12 1.815(9) . ? P1 C24 1.816(8) . ? P1 C18A 1.836(10) . ? C12 C17 1.361(11) . ? C12 C13 1.399(11) . ? C13 C14 1.377(12) . ? C13 H13A 0.9300 . ? C14 C15 1.351(16) . ? C14 H14A 0.9300 . ? C15 C16 1.353(16) . ? C15 H15A 0.9300 . ? C16 C17 1.394(14) . ? C16 H16A 0.9300 . ? C17 H17A 0.9300 . ? C18 C19 1.3900 . ? C18 C23 1.3900 . ? C19 C20 1.3900 . ? C19 H19A 0.9300 . ? C20 C21 1.3900 . ? C20 H20A 0.9300 . ? C21 C22 1.3900 . ? C21 H21A 0.9300 . ? C22 C23 1.3900 . ? C22 H22A 0.9300 . ? C23 H23A 0.9300 . ? C18A C19A 1.3900 . ? C18A C23A 1.3900 . ? C19A C20A 1.3900 . ? C19A H19B 0.9300 . ? C20A C21A 1.3900 . ? C20A H20B 0.9300 . ? C21A C22A 1.3900 . ? C21A H21B 0.9300 . ? C22A C23A 1.3900 . ? C22A H22B 0.9300 . ? C23A H23B 0.9300 . ? C24 C30 1.369(10) . ? C24 C25 1.387(11) . ? C25 C26 1.414(15) . ? C25 H25A 0.9300 . ? C26 C27 1.327(16) . ? C26 H26A 0.9300 . ? C27 C28 1.346(16) . ? C27 H27A 0.9300 . ? C28 C30 1.398(12) . ? C28 H28A 0.9300 . ? C30 H30A 0.9300 . ? 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 P1 Ag1 Se1 128.08(6) . . ? P1 Ag1 Se1 116.65(6) . 8_646 ? Se1 Ag1 Se1 115.12(3) . 8_646 ? P1 Ag1 Ag1 162.05(6) . 8_646 ? Se1 Ag1 Ag1 65.85(2) . 8_646 ? Se1 Ag1 Ag1 49.986(19) 8_646 8_646 ? P1 Ag1 Ag1 119.03(6) . 7_566 ? Se1 Ag1 Ag1 51.05(2) . 7_566 ? Se1 Ag1 Ag1 102.18(2) 8_646 7_566 ? Ag1 Ag1 Ag1 78.110(14) 8_646 7_566 ? C11 Se1 Ag1 100.5(2) . . ? C11 Se1 Ag1 102.1(3) . 7_566 ? Ag1 Se1 Ag1 78.97(2) . 7_566 ? C6 Fe1 C8 66.6(4) . . ? C6 Fe1 C4 157.8(6) . . ? C8 Fe1 C4 127.0(6) . . ? C6 Fe1 C9 67.3(4) . . ? C8 Fe1 C9 39.8(4) . . ? C4 Fe1 C9 110.6(4) . . ? C6 Fe1 C5 121.5(5) . . ? C8 Fe1 C5 163.4(6) . . ? C4 Fe1 C5 40.6(4) . . ? C9 Fe1 C5 126.8(4) . . ? C6 Fe1 C3 160.9(6) . . ? C8 Fe1 C3 109.2(4) . . ? C4 Fe1 C3 39.5(4) . . ? C9 Fe1 C3 122.5(5) . . ? C5 Fe1 C3 67.9(4) . . ? C6 Fe1 C10 40.4(4) . . ? C8 Fe1 C10 67.3(4) . . ? C4 Fe1 C10 123.3(5) . . ? C9 Fe1 C10 40.4(3) . . ? C5 Fe1 C10 108.6(4) . . ? C3 Fe1 C10 157.3(5) . . ? C6 Fe1 C2 124.4(5) . . ? C8 Fe1 C2 120.9(5) . . ? C4 Fe1 C2 67.0(4) . . ? C9 Fe1 C2 155.9(5) . . ? C5 Fe1 C2 68.3(4) . . ? C3 Fe1 C2 40.1(3) . . ? C10 Fe1 C2 161.5(5) . . ? C6 Fe1 C1 107.3(4) . . ? C8 Fe1 C1 155.0(5) . . ? C4 Fe1 C1 67.8(3) . . ? C9 Fe1 C1 162.7(5) . . ? C5 Fe1 C1 40.7(3) . . ? C3 Fe1 C1 68.1(4) . . ? C10 Fe1 C1 124.9(5) . . ? C2 Fe1 C1 40.8(3) . . ? C6 Fe1 C7 40.0(4) . . ? C8 Fe1 C7 39.7(4) . . ? C4 Fe1 C7 161.6(7) . . ? C9 Fe1 C7 67.3(4) . . ? C5 Fe1 C7 155.5(6) . . ? C3 Fe1 C7 124.8(5) . . ? C10 Fe1 C7 67.9(4) . . ? C2 Fe1 C7 106.9(4) . . ? C1 Fe1 C7 119.9(5) . . ? C5 C1 C2 107.2(8) . . ? C5 C1 C11 125.4(9) . . ? C2 C1 C11 127.2(8) . . ? C5 C1 Fe1 69.3(5) . . ? C2 C1 Fe1 69.6(4) . . ? C11 C1 Fe1 122.6(5) . . ? C3 C2 C1 107.9(8) . . ? C3 C2 Fe1 69.7(5) . . ? C1 C2 Fe1 69.6(4) . . ? C3 C2 H2A 126.0 . . ? C1 C2 H2A 126.0 . . ? Fe1 C2 H2A 126.0 . . ? C4 C3 C2 108.4(9) . . ? C4 C3 Fe1 70.0(5) . . ? C2 C3 Fe1 70.2(5) . . ? C4 C3 H3A 125.8 . . ? C2 C3 H3A 125.8 . . ? Fe1 C3 H3A 125.8 . . ? C3 C4 C5 109.6(9) . . ? C3 C4 Fe1 70.6(5) . . ? C5 C4 Fe1 69.9(5) . . ? C3 C4 H4A 125.2 . . ? C5 C4 H4A 125.2 . . ? Fe1 C4 H4A 125.2 . . ? C4 C5 C1 106.9(9) . . ? C4 C5 Fe1 69.5(5) . . ? C1 C5 Fe1 70.0(5) . . ? C4 C5 H5A 126.5 . . ? C1 C5 H5A 126.5 . . ? Fe1 C5 H5A 126.5 . . ? C7 C6 C10 109.9(10) . . ? C7 C6 Fe1 71.4(6) . . ? C10 C6 Fe1 71.0(5) . . ? C7 C6 H6A 125.0 . . ? C10 C6 H6A 125.0 . . ? Fe1 C6 H6A 125.0 . . ? C8 C7 C6 106.2(11) . . ? C8 C7 Fe1 69.3(6) . . ? C6 C7 Fe1 68.5(6) . . ? C8 C7 H7A 126.9 . . ? C6 C7 H7A 126.9 . . ? Fe1 C7 H7A 126.9 . . ? C9 C8 C7 109.9(10) . . ? C9 C8 Fe1 70.4(6) . . ? C7 C8 Fe1 71.0(6) . . ? C9 C8 H8A 125.1 . . ? C7 C8 H8A 125.1 . . ? Fe1 C8 H8A 125.1 . . ? C8 C9 C10 107.9(9) . . ? C8 C9 Fe1 69.8(5) . . ? C10 C9 Fe1 70.1(5) . . ? C8 C9 H9A 126.1 . . ? C10 C9 H9A 126.1 . . ? Fe1 C9 H9A 126.1 . . ? C6 C10 C9 106.1(9) . . ? C6 C10 Fe1 68.7(5) . . ? C9 C10 Fe1 69.5(5) . . ? C6 C10 H10A 127.0 . . ? C9 C10 H10A 127.0 . . ? Fe1 C10 H10A 127.0 . . ? O1 C11 C1 121.9(7) . . ? O1 C11 Se1 121.1(7) . . ? C1 C11 Se1 116.9(6) . . ? C18 P1 C12 103.5(5) . . ? C18 P1 C24 98.6(5) . . ? C12 P1 C24 104.8(4) . . ? C18 P1 C18A 13.7(7) . . ? C12 P1 C18A 101.0(6) . . ? C24 P1 C18A 112.1(6) . . ? C18 P1 Ag1 117.5(4) . . ? C12 P1 Ag1 116.9(3) . . ? C24 P1 Ag1 113.2(3) . . ? C18A P1 Ag1 108.3(5) . . ? C17 C12 C13 118.0(8) . . ? C17 C12 P1 118.9(8) . . ? C13 C12 P1 123.0(8) . . ? C14 C13 C12 120.2(10) . . ? C14 C13 H13A 119.9 . . ? C12 C13 H13A 119.9 . . ? C15 C14 C13 120.1(12) . . ? C15 C14 H14A 119.9 . . ? C13 C14 H14A 119.9 . . ? C14 C15 C16 121.2(13) . . ? C14 C15 H15A 119.4 . . ? C16 C15 H15A 119.4 . . ? C15 C16 C17 119.2(12) . . ? C15 C16 H16A 120.4 . . ? C17 C16 H16A 120.4 . . ? C12 C17 C16 121.2(10) . . ? C12 C17 H17A 119.4 . . ? C16 C17 H17A 119.4 . . ? C19 C18 C23 120.0 . . ? C19 C18 P1 122.6(7) . . ? C23 C18 P1 117.4(7) . . ? C18 C19 C20 120.0 . . ? C18 C19 H19A 120.0 . . ? C20 C19 H19A 120.0 . . ? C21 C20 C19 120.0 . . ? C21 C20 H20A 120.0 . . ? C19 C20 H20A 120.0 . . ? C20 C21 C22 120.0 . . ? C20 C21 H21A 120.0 . . ? C22 C21 H21A 120.0 . . ? C23 C22 C21 120.0 . . ? C23 C22 H22A 120.0 . . ? C21 C22 H22A 120.0 . . ? C22 C23 C18 120.0 . . ? C22 C23 H23A 120.0 . . ? C18 C23 H23A 120.0 . . ? C19A C18A C23A 120.0 . . ? C19A C18A P1 127.4(10) . . ? C23A C18A P1 112.6(10) . . ? C20A C19A C18A 120.0 . . ? C20A C19A H19B 120.0 . . ? C18A C19A H19B 120.0 . . ? C19A C20A C21A 120.0 . . ? C19A C20A H20B 120.0 . . ? C21A C20A H20B 120.0 . . ? C20A C21A C22A 120.0 . . ? C20A C21A H21B 120.0 . . ? C22A C21A H21B 120.0 . . ? C21A C22A C23A 120.0 . . ? C21A C22A H22B 120.0 . . ? C23A C22A H22B 120.0 . . ? C22A C23A C18A 120.0 . . ? C22A C23A H23B 120.0 . . ? C18A C23A H23B 120.0 . . ? C30 C24 C25 118.3(8) . . ? C30 C24 P1 118.5(7) . . ? C25 C24 P1 123.2(8) . . ? C24 C25 C26 118.7(11) . . ? C24 C25 H25A 120.7 . . ? C26 C25 H25A 120.7 . . ? C27 C26 C25 120.3(15) . . ? C27 C26 H26A 119.9 . . ? C25 C26 H26A 119.9 . . ? C26 C27 C28 123.0(16) . . ? C26 C27 H27A 118.5 . . ? C28 C27 H27A 118.5 . . ? C27 C28 C30 117.3(13) . . ? C27 C28 H28A 121.4 . . ? C30 C28 H28A 121.4 . . ? C24 C30 C28 122.4(10) . . ? C24 C30 H30A 118.8 . . ? C28 C30 H30A 118.8 . . ? 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 P1 Ag1 Se1 C11 -1.2(3) . . . . ? Se1 Ag1 Se1 C11 174.1(3) 8_646 . . . ? Ag1 Ag1 Se1 C11 165.4(3) 8_646 . . . ? Ag1 Ag1 Se1 C11 -100.4(3) 7_566 . . . ? P1 Ag1 Se1 Ag1 99.18(8) . . . 7_566 ? Se1 Ag1 Se1 Ag1 -85.441(12) 8_646 . . 7_566 ? Ag1 Ag1 Se1 Ag1 -94.13(2) 8_646 . . 7_566 ? C6 Fe1 C1 C5 118.5(7) . . . . ? C8 Fe1 C1 C5 -169.9(10) . . . . ? C4 Fe1 C1 C5 -38.4(6) . . . . ? C9 Fe1 C1 C5 49.7(14) . . . . ? C3 Fe1 C1 C5 -81.2(6) . . . . ? C10 Fe1 C1 C5 77.6(7) . . . . ? C2 Fe1 C1 C5 -118.5(8) . . . . ? C7 Fe1 C1 C5 160.2(7) . . . . ? C6 Fe1 C1 C2 -123.0(7) . . . . ? C8 Fe1 C1 C2 -51.4(12) . . . . ? C4 Fe1 C1 C2 80.1(6) . . . . ? C9 Fe1 C1 C2 168.2(11) . . . . ? C5 Fe1 C1 C2 118.5(8) . . . . ? C3 Fe1 C1 C2 37.3(5) . . . . ? C10 Fe1 C1 C2 -163.9(6) . . . . ? C7 Fe1 C1 C2 -81.3(7) . . . . ? C6 Fe1 C1 C11 -1.1(9) . . . . ? C8 Fe1 C1 C11 70.5(12) . . . . ? C4 Fe1 C1 C11 -158.1(9) . . . . ? C9 Fe1 C1 C11 -69.9(14) . . . . ? C5 Fe1 C1 C11 -119.6(10) . . . . ? C3 Fe1 C1 C11 159.2(9) . . . . ? C10 Fe1 C1 C11 -42.0(9) . . . . ? C2 Fe1 C1 C11 121.9(9) . . . . ? C7 Fe1 C1 C11 40.6(9) . . . . ? C5 C1 C2 C3 0.0(9) . . . . ? C11 C1 C2 C3 -175.4(7) . . . . ? Fe1 C1 C2 C3 -59.4(5) . . . . ? C5 C1 C2 Fe1 59.4(5) . . . . ? C11 C1 C2 Fe1 -116.0(7) . . . . ? C6 Fe1 C2 C3 -164.8(7) . . . . ? C8 Fe1 C2 C3 -83.4(8) . . . . ? C4 Fe1 C2 C3 37.0(6) . . . . ? C9 Fe1 C2 C3 -52.2(11) . . . . ? C5 Fe1 C2 C3 81.1(6) . . . . ? C10 Fe1 C2 C3 164.9(12) . . . . ? C1 Fe1 C2 C3 119.2(8) . . . . ? C7 Fe1 C2 C3 -124.4(8) . . . . ? C6 Fe1 C2 C1 76.0(7) . . . . ? C8 Fe1 C2 C1 157.4(7) . . . . ? C4 Fe1 C2 C1 -82.1(6) . . . . ? C9 Fe1 C2 C1 -171.4(8) . . . . ? C5 Fe1 C2 C1 -38.1(5) . . . . ? C3 Fe1 C2 C1 -119.2(8) . . . . ? C10 Fe1 C2 C1 45.7(14) . . . . ? C7 Fe1 C2 C1 116.4(7) . . . . ? C1 C2 C3 C4 -0.4(9) . . . . ? Fe1 C2 C3 C4 -59.8(6) . . . . ? C1 C2 C3 Fe1 59.3(5) . . . . ? C6 Fe1 C3 C4 160.7(12) . . . . ? C8 Fe1 C3 C4 -125.3(8) . . . . ? C9 Fe1 C3 C4 -83.3(8) . . . . ? C5 Fe1 C3 C4 37.2(6) . . . . ? C10 Fe1 C3 C4 -48.3(14) . . . . ? C2 Fe1 C3 C4 119.2(9) . . . . ? C1 Fe1 C3 C4 81.3(6) . . . . ? C7 Fe1 C3 C4 -166.7(8) . . . . ? C6 Fe1 C3 C2 41.5(15) . . . . ? C8 Fe1 C3 C2 115.5(7) . . . . ? C4 Fe1 C3 C2 -119.2(9) . . . . ? C9 Fe1 C3 C2 157.5(6) . . . . ? C5 Fe1 C3 C2 -82.0(6) . . . . ? C10 Fe1 C3 C2 -167.6(10) . . . . ? C1 Fe1 C3 C2 -38.0(5) . . . . ? C7 Fe1 C3 C2 74.1(8) . . . . ? C2 C3 C4 C5 0.7(10) . . . . ? Fe1 C3 C4 C5 -59.2(6) . . . . ? C2 C3 C4 Fe1 59.9(6) . . . . ? C6 Fe1 C4 C3 -163.4(10) . . . . ? C8 Fe1 C4 C3 74.6(8) . . . . ? C9 Fe1 C4 C3 116.5(8) . . . . ? C5 Fe1 C4 C3 -120.5(8) . . . . ? C10 Fe1 C4 C3 159.8(7) . . . . ? C2 Fe1 C4 C3 -37.7(6) . . . . ? C1 Fe1 C4 C3 -82.0(6) . . . . ? C7 Fe1 C4 C3 36.7(17) . . . . ? C6 Fe1 C4 C5 -42.9(13) . . . . ? C8 Fe1 C4 C5 -164.8(7) . . . . ? C9 Fe1 C4 C5 -123.0(7) . . . . ? C3 Fe1 C4 C5 120.5(8) . . . . ? C10 Fe1 C4 C5 -79.6(7) . . . . ? C2 Fe1 C4 C5 82.9(6) . . . . ? C1 Fe1 C4 C5 38.5(5) . . . . ? C7 Fe1 C4 C5 157.2(13) . . . . ? C3 C4 C5 C1 -0.7(10) . . . . ? Fe1 C4 C5 C1 -60.3(5) . . . . ? C3 C4 C5 Fe1 59.6(6) . . . . ? C2 C1 C5 C4 0.4(9) . . . . ? C11 C1 C5 C4 175.9(7) . . . . ? Fe1 C1 C5 C4 60.0(6) . . . . ? C2 C1 C5 Fe1 -59.5(5) . . . . ? C11 C1 C5 Fe1 116.0(7) . . . . ? C6 Fe1 C5 C4 162.4(7) . . . . ? C8 Fe1 C5 C4 47.1(17) . . . . ? C9 Fe1 C5 C4 78.6(8) . . . . ? C3 Fe1 C5 C4 -36.2(6) . . . . ? C10 Fe1 C5 C4 119.9(7) . . . . ? C2 Fe1 C5 C4 -79.6(6) . . . . ? C1 Fe1 C5 C4 -117.8(8) . . . . ? C7 Fe1 C5 C4 -162.8(10) . . . . ? C6 Fe1 C5 C1 -79.8(7) . . . . ? C8 Fe1 C5 C1 165.0(13) . . . . ? C4 Fe1 C5 C1 117.8(8) . . . . ? C9 Fe1 C5 C1 -163.6(6) . . . . ? C3 Fe1 C5 C1 81.6(6) . . . . ? C10 Fe1 C5 C1 -122.3(7) . . . . ? C2 Fe1 C5 C1 38.2(5) . . . . ? C7 Fe1 C5 C1 -45.0(12) . . . . ? C8 Fe1 C6 C7 -37.9(6) . . . . ? C4 Fe1 C6 C7 -170.3(10) . . . . ? C9 Fe1 C6 C7 -81.3(7) . . . . ? C5 Fe1 C6 C7 158.4(7) . . . . ? C3 Fe1 C6 C7 43.4(16) . . . . ? C10 Fe1 C6 C7 -119.8(9) . . . . ? C2 Fe1 C6 C7 74.6(9) . . . . ? C1 Fe1 C6 C7 116.2(8) . . . . ? C8 Fe1 C6 C10 81.9(6) . . . . ? C4 Fe1 C6 C10 -50.5(13) . . . . ? C9 Fe1 C6 C10 38.5(6) . . . . ? C5 Fe1 C6 C10 -81.8(7) . . . . ? C3 Fe1 C6 C10 163.2(12) . . . . ? C2 Fe1 C6 C10 -165.7(7) . . . . ? C1 Fe1 C6 C10 -124.0(7) . . . . ? C7 Fe1 C6 C10 119.8(9) . . . . ? C10 C6 C7 C8 -1.5(11) . . . . ? Fe1 C6 C7 C8 59.3(7) . . . . ? C10 C6 C7 Fe1 -60.8(7) . . . . ? C6 Fe1 C7 C8 -118.0(10) . . . . ? C4 Fe1 C7 C8 50.4(16) . . . . ? C9 Fe1 C7 C8 -36.8(6) . . . . ? C5 Fe1 C7 C8 -167.1(9) . . . . ? C3 Fe1 C7 C8 77.9(8) . . . . ? C10 Fe1 C7 C8 -80.6(7) . . . . ? C2 Fe1 C7 C8 118.3(8) . . . . ? C1 Fe1 C7 C8 160.8(7) . . . . ? C8 Fe1 C7 C6 118.0(10) . . . . ? C4 Fe1 C7 C6 168.3(11) . . . . ? C9 Fe1 C7 C6 81.2(7) . . . . ? C5 Fe1 C7 C6 -49.1(13) . . . . ? C3 Fe1 C7 C6 -164.1(7) . . . . ? C10 Fe1 C7 C6 37.4(6) . . . . ? C2 Fe1 C7 C6 -123.7(8) . . . . ? C1 Fe1 C7 C6 -81.2(8) . . . . ? C6 C7 C8 C9 1.1(11) . . . . ? Fe1 C7 C8 C9 59.9(7) . . . . ? C6 C7 C8 Fe1 -58.9(6) . . . . ? C6 Fe1 C8 C9 -82.0(6) . . . . ? C4 Fe1 C8 C9 77.5(8) . . . . ? C5 Fe1 C8 C9 40.8(18) . . . . ? C3 Fe1 C8 C9 118.0(8) . . . . ? C10 Fe1 C8 C9 -38.0(6) . . . . ? C2 Fe1 C8 C9 160.7(7) . . . . ? C1 Fe1 C8 C9 -162.8(9) . . . . ? C7 Fe1 C8 C9 -120.3(10) . . . . ? C6 Fe1 C8 C7 38.2(7) . . . . ? C4 Fe1 C8 C7 -162.3(7) . . . . ? C9 Fe1 C8 C7 120.3(10) . . . . ? C5 Fe1 C8 C7 161.1(14) . . . . ? C3 Fe1 C8 C7 -121.8(8) . . . . ? C10 Fe1 C8 C7 82.3(7) . . . . ? C2 Fe1 C8 C7 -79.1(8) . . . . ? C1 Fe1 C8 C7 -42.5(13) . . . . ? C7 C8 C9 C10 -0.3(11) . . . . ? Fe1 C8 C9 C10 60.0(6) . . . . ? C7 C8 C9 Fe1 -60.3(7) . . . . ? C6 Fe1 C9 C8 80.3(6) . . . . ? C4 Fe1 C9 C8 -123.6(9) . . . . ? C5 Fe1 C9 C8 -166.5(8) . . . . ? C3 Fe1 C9 C8 -81.2(8) . . . . ? C10 Fe1 C9 C8 118.8(9) . . . . ? C2 Fe1 C9 C8 -44.0(12) . . . . ? C1 Fe1 C9 C8 155.1(12) . . . . ? C7 Fe1 C9 C8 36.7(6) . . . . ? C6 Fe1 C9 C10 -38.5(6) . . . . ? C8 Fe1 C9 C10 -118.8(9) . . . . ? C4 Fe1 C9 C10 117.7(8) . . . . ? C5 Fe1 C9 C10 74.7(8) . . . . ? C3 Fe1 C9 C10 160.1(7) . . . . ? C2 Fe1 C9 C10 -162.8(9) . . . . ? C1 Fe1 C9 C10 36.4(15) . . . . ? C7 Fe1 C9 C10 -82.0(6) . . . . ? C7 C6 C10 C9 1.3(10) . . . . ? Fe1 C6 C10 C9 -59.8(6) . . . . ? C7 C6 C10 Fe1 61.1(7) . . . . ? C8 C9 C10 C6 -0.6(10) . . . . ? Fe1 C9 C10 C6 59.2(6) . . . . ? C8 C9 C10 Fe1 -59.9(6) . . . . ? C8 Fe1 C10 C6 -80.1(7) . . . . ? C4 Fe1 C10 C6 159.5(7) . . . . ? C9 Fe1 C10 C6 -117.6(9) . . . . ? C5 Fe1 C10 C6 117.0(8) . . . . ? C3 Fe1 C10 C6 -165.8(10) . . . . ? C2 Fe1 C10 C6 40.0(15) . . . . ? C1 Fe1 C10 C6 74.8(8) . . . . ? C7 Fe1 C10 C6 -37.1(6) . . . . ? C6 Fe1 C10 C9 117.6(9) . . . . ? C8 Fe1 C10 C9 37.4(6) . . . . ? C4 Fe1 C10 C9 -82.9(8) . . . . ? C5 Fe1 C10 C9 -125.4(7) . . . . ? C3 Fe1 C10 C9 -48.2(13) . . . . ? C2 Fe1 C10 C9 157.6(11) . . . . ? C1 Fe1 C10 C9 -167.6(6) . . . . ? C7 Fe1 C10 C9 80.5(6) . . . . ? C5 C1 C11 O1 9.2(11) . . . . ? C2 C1 C11 O1 -176.2(7) . . . . ? Fe1 C1 C11 O1 95.8(8) . . . . ? C5 C1 C11 Se1 -169.1(6) . . . . ? C2 C1 C11 Se1 5.5(9) . . . . ? Fe1 C1 C11 Se1 -82.5(7) . . . . ? Ag1 Se1 C11 O1 100.8(6) . . . . ? Ag1 Se1 C11 O1 20.0(7) 7_566 . . . ? Ag1 Se1 C11 C1 -80.8(5) . . . . ? Ag1 Se1 C11 C1 -161.7(5) 7_566 . . . ? Se1 Ag1 P1 C18 70.8(5) . . . . ? Se1 Ag1 P1 C18 -104.5(5) 8_646 . . . ? Ag1 Ag1 P1 C18 -66.2(5) 8_646 . . . ? Ag1 Ag1 P1 C18 132.2(4) 7_566 . . . ? Se1 Ag1 P1 C12 -53.2(3) . . . . ? Se1 Ag1 P1 C12 131.5(3) 8_646 . . . ? Ag1 Ag1 P1 C12 169.7(3) 8_646 . . . ? Ag1 Ag1 P1 C12 8.2(3) 7_566 . . . ? Se1 Ag1 P1 C24 -175.2(3) . . . . ? Se1 Ag1 P1 C24 9.5(3) 8_646 . . . ? Ag1 Ag1 P1 C24 47.8(4) 8_646 . . . ? Ag1 Ag1 P1 C24 -113.8(3) 7_566 . . . ? Se1 Ag1 P1 C18A 59.9(6) . . . . ? Se1 Ag1 P1 C18A -115.5(6) 8_646 . . . ? Ag1 Ag1 P1 C18A -77.2(6) 8_646 . . . ? Ag1 Ag1 P1 C18A 121.3(6) 7_566 . . . ? C18 P1 C12 C17 -93.3(9) . . . . ? C24 P1 C12 C17 163.9(8) . . . . ? C18A P1 C12 C17 -79.5(9) . . . . ? Ag1 P1 C12 C17 37.7(8) . . . . ? C18 P1 C12 C13 89.9(8) . . . . ? C24 P1 C12 C13 -12.9(8) . . . . ? C18A P1 C12 C13 103.7(9) . . . . ? Ag1 P1 C12 C13 -139.2(6) . . . . ? C17 C12 C13 C14 3.9(14) . . . . ? P1 C12 C13 C14 -179.2(7) . . . . ? C12 C13 C14 C15 -2.6(17) . . . . ? C13 C14 C15 C16 1(2) . . . . ? C14 C15 C16 C17 -1(2) . . . . ? C13 C12 C17 C16 -3.7(15) . . . . ? P1 C12 C17 C16 179.3(9) . . . . ? C15 C16 C17 C12 2.2(18) . . . . ? C12 P1 C18 C19 -27.9(8) . . . . ? C24 P1 C18 C19 79.6(7) . . . . ? C18A P1 C18 C19 -109(4) . . . . ? Ag1 P1 C18 C19 -158.5(6) . . . . ? C12 P1 C18 C23 150.1(6) . . . . ? C24 P1 C18 C23 -102.3(6) . . . . ? C18A P1 C18 C23 69(3) . . . . ? Ag1 P1 C18 C23 19.6(7) . . . . ? C23 C18 C19 C20 0.0 . . . . ? P1 C18 C19 C20 178.0(9) . . . . ? C18 C19 C20 C21 0.0 . . . . ? C19 C20 C21 C22 0.0 . . . . ? C20 C21 C22 C23 0.0 . . . . ? C21 C22 C23 C18 0.0 . . . . ? C19 C18 C23 C22 0.0 . . . . ? P1 C18 C23 C22 -178.1(8) . . . . ? C18 P1 C18A C19A 109(4) . . . . ? C12 P1 C18A C19A 6.6(11) . . . . ? C24 P1 C18A C19A 117.7(9) . . . . ? Ag1 P1 C18A C19A -116.7(9) . . . . ? C18 P1 C18A C23A -71(3) . . . . ? C12 P1 C18A C23A -172.7(7) . . . . ? C24 P1 C18A C23A -61.7(7) . . . . ? Ag1 P1 C18A C23A 64.0(6) . . . . ? C23A C18A C19A C20A 0.0 . . . . ? P1 C18A C19A C20A -179.3(11) . . . . ? C18A C19A C20A C21A 0.0 . . . . ? C19A C20A C21A C22A 0.0 . . . . ? C20A C21A C22A C23A 0.0 . . . . ? C21A C22A C23A C18A 0.0 . . . . ? C19A C18A C23A C22A 0.0 . . . . ? P1 C18A C23A C22A 179.4(10) . . . . ? C18 P1 C24 C30 163.9(8) . . . . ? C12 P1 C24 C30 -89.6(8) . . . . ? C18A P1 C24 C30 161.8(8) . . . . ? Ag1 P1 C24 C30 38.9(8) . . . . ? C18 P1 C24 C25 -16.9(8) . . . . ? C12 P1 C24 C25 89.6(8) . . . . ? C18A P1 C24 C25 -19.1(10) . . . . ? Ag1 P1 C24 C25 -141.9(6) . . . . ? C30 C24 C25 C26 -0.3(14) . . . . ? P1 C24 C25 C26 -179.4(8) . . . . ? C24 C25 C26 C27 3(2) . . . . ? C25 C26 C27 C28 -4(3) . . . . ? C26 C27 C28 C30 2(2) . . . . ? C25 C24 C30 C28 -1.3(15) . . . . ? P1 C24 C30 C28 177.9(8) . . . . ? C27 C28 C30 C24 0.5(18) . . . . ? _diffrn_measured_fraction_theta_max 0.959 _diffrn_reflns_theta_full 27.33 _diffrn_measured_fraction_theta_full 0.959 _refine_diff_density_max 0.231 _refine_diff_density_min -0.505 _refine_diff_density_rms 0.065 #===END data_07189d _database_code_depnum_ccdc_archive 'CCDC 681448' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C116 H96 Ag4 Fe4 O4 P4 S4, 2(C H2 Cl2)' _chemical_formula_sum 'C118 H100 Ag4 Cl4 Fe4 O4 P4 S4' _chemical_formula_weight 2630.78 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.8164(3) _cell_length_b 14.4554(3) _cell_length_c 15.5570(3) _cell_angle_alpha 94.993(1) _cell_angle_beta 114.451(1) _cell_angle_gamma 106.023(1) _cell_volume 2645.62(10) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 19681 _cell_measurement_theta_min 2.04 _cell_measurement_theta_max 28.70 _exptl_crystal_description blocks _exptl_crystal_colour orange _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.651 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1324 _exptl_absorpt_coefficient_mu 1.551 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8298 _exptl_absorpt_correction_T_max 0.8603 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa-CCD' _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47730 _diffrn_reflns_av_R_equivalents 0.0733 _diffrn_reflns_av_sigmaI/netI 0.0718 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 28.79 _reflns_number_total 13690 _reflns_number_gt 9155 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997-2001)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 2001)' _computing_publication_material SHELXTL/PC _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13690 _refine_ls_number_parameters 640 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0927 _refine_ls_R_factor_gt 0.0548 _refine_ls_wR_factor_ref 0.1485 _refine_ls_wR_factor_gt 0.1299 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.39014(3) 0.30591(2) 0.33404(2) 0.02801(9) Uani 1 1 d . . . S1 S 0.38163(9) 0.39688(7) 0.47481(8) 0.0273(2) Uani 1 1 d . . . O1 O 0.5396(3) 0.1779(2) 0.3822(2) 0.0368(7) Uani 1 1 d . . . Fe1 Fe 0.80282(5) 0.19556(4) 0.36169(4) 0.02856(15) Uani 1 1 d . . . C1 C 0.7347(4) 0.2566(3) 0.4356(3) 0.0269(9) Uani 1 1 d . . . C2 C 0.7727(4) 0.1804(3) 0.4777(3) 0.0335(10) Uani 1 1 d . . . H2A H 0.7242 0.1188 0.4847 0.040 Uiso 1 1 calc R . . C3 C 0.8901(4) 0.2077(3) 0.5081(3) 0.0384(11) Uani 1 1 d . . . H3A H 0.9389 0.1684 0.5394 0.046 Uiso 1 1 calc R . . C4 C 0.9266(4) 0.2995(3) 0.4848(3) 0.0379(11) Uani 1 1 d . . . H4A H 1.0055 0.3360 0.4967 0.045 Uiso 1 1 calc R . . C5 C 0.8322(4) 0.3301(3) 0.4413(3) 0.0319(10) Uani 1 1 d . . . H5A H 0.8331 0.3920 0.4171 0.038 Uiso 1 1 calc R . . C6 C 0.8302(5) 0.0873(4) 0.2909(3) 0.0438(12) Uani 1 1 d . . . H6A H 0.8768 0.0465 0.3221 0.053 Uiso 1 1 calc R . . C7 C 0.8695(5) 0.1781(4) 0.2683(4) 0.0460(12) Uani 1 1 d . . . H7A H 0.9491 0.2131 0.2809 0.055 Uiso 1 1 calc R . . C8 C 0.7780(5) 0.2110(4) 0.2257(3) 0.0468(13) Uani 1 1 d . . . H8A H 0.7811 0.2737 0.2027 0.056 Uiso 1 1 calc R . . C9 C 0.6800(4) 0.1410(4) 0.2217(3) 0.0450(12) Uani 1 1 d . . . H9A H 0.6022 0.1451 0.1946 0.054 Uiso 1 1 calc R . . C10 C 0.7127(5) 0.0644(4) 0.2625(4) 0.0460(13) Uani 1 1 d . . . H10A H 0.6620 0.0043 0.2696 0.055 Uiso 1 1 calc R . . C11 C 0.6159(4) 0.2525(3) 0.3917(3) 0.0284(9) Uani 1 1 d . . . Ag2 Ag 0.62733(3) 0.43129(2) 0.52842(2) 0.03191(10) Uani 1 1 d . . . S2 S 0.59278(9) 0.36156(7) 0.35920(8) 0.0273(2) Uani 1 1 d . . . O2 O 0.1643(3) 0.3499(2) 0.4290(3) 0.0439(8) Uani 1 1 d . . . Fe2 Fe 0.26755(5) 0.21017(4) 0.61807(5) 0.02926(15) Uani 1 1 d . . . C12 C 0.2368(4) 0.2247(3) 0.4814(3) 0.0281(9) Uani 1 1 d . . . C13 C 0.1371(4) 0.1595(3) 0.4802(3) 0.0366(11) Uani 1 1 d . . . H13A H 0.0623 0.1692 0.4574 0.044 Uiso 1 1 calc R . . C14 C 0.1636(4) 0.0783(3) 0.5177(3) 0.0426(12) Uani 1 1 d . . . H14A H 0.1108 0.0214 0.5266 0.051 Uiso 1 1 calc R . . C15 C 0.2782(5) 0.0937(3) 0.5424(4) 0.0434(12) Uani 1 1 d . . . H15A H 0.3204 0.0491 0.5715 0.052 Uiso 1 1 calc R . . C16 C 0.3242(4) 0.1840(3) 0.5197(3) 0.0309(9) Uani 1 1 d . . . H16A H 0.4035 0.2132 0.5291 0.037 Uiso 1 1 calc R . . C17 C 0.3216(5) 0.3495(3) 0.6997(4) 0.0484(14) Uani 1 1 d . . . H17A H 0.3322 0.4123 0.6768 0.058 Uiso 1 1 calc R . . C18 C 0.2203(5) 0.2883(4) 0.6985(4) 0.0587(16) Uani 1 1 d . . . H18A H 0.1468 0.3006 0.6750 0.070 Uiso 1 1 calc R . . C19 C 0.2431(5) 0.2079(4) 0.7379(4) 0.0573(16) Uani 1 1 d . . . H19A H 0.1877 0.1527 0.7461 0.069 Uiso 1 1 calc R . . C20 C 0.3565(5) 0.2178(4) 0.7632(4) 0.0506(14) Uani 1 1 d . . . H20A H 0.3958 0.1714 0.7924 0.061 Uiso 1 1 calc R . . C21 C 0.4038(4) 0.3047(3) 0.7390(3) 0.0409(11) Uani 1 1 d . . . H21A H 0.4831 0.3302 0.7475 0.049 Uiso 1 1 calc R . . C22 C 0.2458(4) 0.3224(3) 0.4578(3) 0.0288(9) Uani 1 1 d . . . P1 P 0.23355(9) 0.18171(7) 0.19649(8) 0.0251(2) Uani 1 1 d . . . C23 C 0.2729(3) 0.1243(3) 0.1121(3) 0.0279(9) Uani 1 1 d . . . C24 C 0.3665(4) 0.1787(3) 0.1037(3) 0.0368(11) Uani 1 1 d . . . H24A H 0.4096 0.2440 0.1424 0.044 Uiso 1 1 calc R . . C25 C 0.3985(4) 0.1391(4) 0.0392(4) 0.0446(12) Uani 1 1 d . . . H25A H 0.4612 0.1781 0.0321 0.053 Uiso 1 1 calc R . . C26 C 0.3388(4) 0.0430(4) -0.0144(3) 0.0425(12) Uani 1 1 d . . . H26A H 0.3615 0.0150 -0.0572 0.051 Uiso 1 1 calc R . . C27 C 0.2456(4) -0.0125(3) -0.0055(3) 0.0393(11) Uani 1 1 d . . . H27A H 0.2039 -0.0786 -0.0427 0.047 Uiso 1 1 calc R . . C28 C 0.2134(4) 0.0282(3) 0.0573(3) 0.0342(10) Uani 1 1 d . . . H28A H 0.1493 -0.0104 0.0630 0.041 Uiso 1 1 calc R . . C29 C 0.1195(3) 0.2230(3) 0.1218(3) 0.0254(8) Uani 1 1 d . . . C30 C 0.0594(4) 0.1903(3) 0.0215(3) 0.0313(9) Uani 1 1 d . . . H30A H 0.0821 0.1491 -0.0118 0.038 Uiso 1 1 calc R . . C31 C -0.0328(4) 0.2171(3) -0.0301(3) 0.0375(11) Uani 1 1 d . . . H31A H -0.0734 0.1941 -0.0986 0.045 Uiso 1 1 calc R . . C32 C -0.0668(4) 0.2774(3) 0.0172(4) 0.0406(11) Uani 1 1 d . . . H32A H -0.1308 0.2952 -0.0186 0.049 Uiso 1 1 calc R . . C33 C -0.0070(4) 0.3115(3) 0.1169(4) 0.0368(10) Uani 1 1 d . . . H33A H -0.0298 0.3531 0.1495 0.044 Uiso 1 1 calc R . . C34 C 0.0865(4) 0.2851(3) 0.1695(3) 0.0309(9) Uani 1 1 d . . . H34A H 0.1279 0.3093 0.2379 0.037 Uiso 1 1 calc R . . C35 C 0.1578(3) 0.0752(3) 0.2265(3) 0.0268(9) Uani 1 1 d . . . C36 C 0.0406(4) 0.0383(3) 0.1872(3) 0.0309(9) Uani 1 1 d . . . H36A H -0.0035 0.0704 0.1445 0.037 Uiso 1 1 calc R . . C37 C -0.0124(4) -0.0451(3) 0.2101(3) 0.0375(11) Uani 1 1 d . . . H37A H -0.0926 -0.0697 0.1835 0.045 Uiso 1 1 calc R . . C38 C 0.0512(5) -0.0925(3) 0.2717(3) 0.0405(12) Uani 1 1 d . . . H38A H 0.0145 -0.1502 0.2865 0.049 Uiso 1 1 calc R . . C39 C 0.1677(4) -0.0564(3) 0.3116(3) 0.0399(11) Uani 1 1 d . . . H39A H 0.2114 -0.0890 0.3540 0.048 Uiso 1 1 calc R . . C40 C 0.2207(4) 0.0279(3) 0.2894(3) 0.0337(10) Uani 1 1 d . . . H40A H 0.3010 0.0533 0.3176 0.040 Uiso 1 1 calc R . . P2 P 0.71253(9) 0.37806(7) 0.67648(8) 0.0271(2) Uani 1 1 d . . . C41 C 0.8597(4) 0.3980(3) 0.7061(3) 0.0283(9) Uani 1 1 d . . . C42 C 0.9137(4) 0.4766(3) 0.6780(3) 0.0364(10) Uani 1 1 d . . . H42A H 0.8721 0.5141 0.6413 0.044 Uiso 1 1 calc R . . C43 C 1.0279(5) 0.5010(4) 0.7030(4) 0.0489(13) Uani 1 1 d . . . H43A H 1.0643 0.5548 0.6833 0.059 Uiso 1 1 calc R . . C44 C 1.0885(4) 0.4469(4) 0.7566(4) 0.0464(13) Uani 1 1 d . . . H44A H 1.1670 0.4643 0.7750 0.056 Uiso 1 1 calc R . . C45 C 1.0359(4) 0.3682(4) 0.7834(4) 0.0442(12) Uani 1 1 d . . . H45A H 1.0778 0.3304 0.8191 0.053 Uiso 1 1 calc R . . C46 C 0.9217(4) 0.3433(3) 0.7586(3) 0.0338(10) Uani 1 1 d . . . H46A H 0.8858 0.2887 0.7777 0.041 Uiso 1 1 calc R . . C47 C 0.7231(4) 0.4595(3) 0.7787(3) 0.0283(9) Uani 1 1 d . . . C48 C 0.8118(4) 0.4823(3) 0.8729(3) 0.0339(10) Uani 1 1 d . . . H48A H 0.8725 0.4581 0.8854 0.041 Uiso 1 1 calc R . . C49 C 0.8102(4) 0.5407(3) 0.9480(3) 0.0391(11) Uani 1 1 d . . . H49A H 0.8693 0.5552 1.0122 0.047 Uiso 1 1 calc R . . C50 C 0.7233(4) 0.5777(3) 0.9299(4) 0.0425(12) Uani 1 1 d . . . H50A H 0.7237 0.6182 0.9816 0.051 Uiso 1 1 calc R . . C51 C 0.6359(4) 0.5563(3) 0.8373(4) 0.0407(12) Uani 1 1 d . . . H51A H 0.5759 0.5813 0.8253 0.049 Uiso 1 1 calc R . . C52 C 0.6363(4) 0.4980(3) 0.7618(3) 0.0327(10) Uani 1 1 d . . . H52A H 0.5768 0.4842 0.6978 0.039 Uiso 1 1 calc R . . C53 C 0.6579(3) 0.2551(3) 0.6953(3) 0.0291(9) Uani 1 1 d . . . C54 C 0.6656(4) 0.2397(3) 0.7846(3) 0.0380(11) Uani 1 1 d . . . H54A H 0.6998 0.2947 0.8384 0.046 Uiso 1 1 calc R . . C55 C 0.6236(4) 0.1446(3) 0.7964(4) 0.0442(12) Uani 1 1 d . . . H55A H 0.6314 0.1351 0.8582 0.053 Uiso 1 1 calc R . . C56 C 0.5711(4) 0.0647(3) 0.7186(4) 0.0429(12) Uani 1 1 d . . . H56A H 0.5419 0.0000 0.7263 0.051 Uiso 1 1 calc R . . C57 C 0.5613(4) 0.0794(3) 0.6306(4) 0.0469(13) Uani 1 1 d . . . H57A H 0.5250 0.0241 0.5771 0.056 Uiso 1 1 calc R . . C58 C 0.6028(4) 0.1730(3) 0.6165(3) 0.0368(11) Uani 1 1 d . . . H58A H 0.5938 0.1812 0.5541 0.044 Uiso 1 1 calc R . . C1S C 0.4338(6) 0.6193(5) 1.0064(5) 0.074(2) Uani 1 1 d . . . H1SA H 0.5139 0.6635 1.0401 0.089 Uiso 1 1 calc R . . H1SB H 0.4217 0.5749 1.0488 0.089 Uiso 1 1 calc R . . Cl1 Cl 0.34745(16) 0.69064(14) 0.99032(13) 0.0793(5) Uani 1 1 d . . . Cl2 Cl 0.40968(17) 0.5492(3) 0.90031(17) 0.1693(16) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.02603(17) 0.02716(16) 0.02786(18) 0.00393(13) 0.01091(14) 0.00780(13) S1 0.0269(5) 0.0233(5) 0.0301(6) 0.0028(4) 0.0131(5) 0.0070(4) O1 0.0367(17) 0.0267(15) 0.0458(19) 0.0084(13) 0.0203(16) 0.0071(13) Fe1 0.0310(3) 0.0321(3) 0.0262(3) 0.0070(3) 0.0136(3) 0.0151(3) C1 0.030(2) 0.027(2) 0.026(2) 0.0043(17) 0.0124(19) 0.0143(17) C2 0.045(3) 0.038(2) 0.028(2) 0.0128(19) 0.021(2) 0.022(2) C3 0.038(3) 0.050(3) 0.027(2) 0.007(2) 0.008(2) 0.027(2) C4 0.029(2) 0.043(3) 0.031(3) -0.003(2) 0.007(2) 0.012(2) C5 0.031(2) 0.025(2) 0.033(2) 0.0007(18) 0.011(2) 0.0081(18) C6 0.066(4) 0.048(3) 0.035(3) 0.009(2) 0.030(3) 0.035(3) C7 0.048(3) 0.064(3) 0.037(3) 0.009(2) 0.028(3) 0.022(3) C8 0.066(4) 0.052(3) 0.028(3) 0.016(2) 0.023(3) 0.026(3) C9 0.038(3) 0.059(3) 0.028(3) -0.001(2) 0.005(2) 0.022(2) C10 0.061(3) 0.036(2) 0.039(3) -0.002(2) 0.028(3) 0.009(2) C11 0.037(2) 0.027(2) 0.026(2) 0.0041(17) 0.019(2) 0.0116(18) Ag2 0.03705(19) 0.02985(17) 0.02616(18) 0.00624(13) 0.00955(15) 0.01548(14) S2 0.0273(5) 0.0259(5) 0.0281(6) 0.0059(4) 0.0121(5) 0.0095(4) O2 0.0314(17) 0.0482(19) 0.059(2) 0.0292(17) 0.0202(17) 0.0197(15) Fe2 0.0313(3) 0.0261(3) 0.0312(3) 0.0073(2) 0.0160(3) 0.0081(3) C12 0.032(2) 0.027(2) 0.025(2) 0.0055(17) 0.0143(19) 0.0084(17) C13 0.033(2) 0.034(2) 0.031(2) 0.0046(19) 0.010(2) 0.0025(19) C14 0.049(3) 0.026(2) 0.040(3) 0.006(2) 0.017(2) 0.000(2) C15 0.064(3) 0.025(2) 0.044(3) 0.007(2) 0.025(3) 0.020(2) C16 0.042(3) 0.030(2) 0.030(2) 0.0098(18) 0.020(2) 0.0187(19) C17 0.071(4) 0.030(2) 0.038(3) 0.001(2) 0.025(3) 0.011(2) C18 0.053(3) 0.076(4) 0.048(3) -0.008(3) 0.026(3) 0.026(3) C19 0.066(4) 0.060(3) 0.045(3) 0.004(3) 0.038(3) 0.001(3) C20 0.066(4) 0.040(3) 0.031(3) 0.010(2) 0.014(3) 0.011(3) C21 0.039(3) 0.035(2) 0.038(3) 0.001(2) 0.014(2) 0.006(2) C22 0.033(2) 0.032(2) 0.024(2) 0.0081(17) 0.0118(19) 0.0159(18) P1 0.0251(5) 0.0240(5) 0.0248(6) 0.0048(4) 0.0106(5) 0.0079(4) C23 0.027(2) 0.030(2) 0.026(2) 0.0062(17) 0.0098(18) 0.0112(17) C24 0.042(3) 0.032(2) 0.041(3) 0.006(2) 0.025(2) 0.010(2) C25 0.048(3) 0.052(3) 0.046(3) 0.012(2) 0.033(3) 0.017(2) C26 0.048(3) 0.055(3) 0.030(3) 0.004(2) 0.019(2) 0.026(2) C27 0.038(3) 0.036(2) 0.035(3) -0.003(2) 0.013(2) 0.011(2) C28 0.035(2) 0.032(2) 0.034(2) 0.0023(19) 0.014(2) 0.0118(19) C29 0.026(2) 0.0211(18) 0.028(2) 0.0073(16) 0.0136(18) 0.0044(16) C30 0.032(2) 0.028(2) 0.030(2) 0.0069(18) 0.012(2) 0.0068(18) C31 0.036(3) 0.032(2) 0.030(2) 0.0074(19) 0.005(2) 0.007(2) C32 0.029(2) 0.036(2) 0.050(3) 0.016(2) 0.010(2) 0.011(2) C33 0.037(3) 0.034(2) 0.043(3) 0.011(2) 0.018(2) 0.017(2) C34 0.028(2) 0.032(2) 0.028(2) 0.0053(18) 0.0110(19) 0.0072(18) C35 0.030(2) 0.028(2) 0.022(2) 0.0044(16) 0.0107(18) 0.0108(17) C36 0.033(2) 0.031(2) 0.031(2) 0.0111(18) 0.015(2) 0.0124(18) C37 0.034(2) 0.037(2) 0.042(3) 0.009(2) 0.022(2) 0.005(2) C38 0.061(3) 0.027(2) 0.039(3) 0.010(2) 0.030(3) 0.011(2) C39 0.053(3) 0.034(2) 0.033(3) 0.014(2) 0.018(2) 0.017(2) C40 0.036(2) 0.036(2) 0.028(2) 0.0115(19) 0.011(2) 0.016(2) P2 0.0302(6) 0.0255(5) 0.0252(6) 0.0076(4) 0.0103(5) 0.0121(4) C41 0.031(2) 0.029(2) 0.022(2) 0.0031(17) 0.0087(18) 0.0128(18) C42 0.039(3) 0.033(2) 0.035(3) 0.0069(19) 0.018(2) 0.009(2) C43 0.053(3) 0.039(3) 0.062(4) 0.008(2) 0.037(3) 0.009(2) C44 0.030(3) 0.048(3) 0.051(3) -0.012(2) 0.017(2) 0.010(2) C45 0.038(3) 0.052(3) 0.039(3) 0.001(2) 0.011(2) 0.024(2) C46 0.039(3) 0.038(2) 0.028(2) 0.0083(19) 0.014(2) 0.018(2) C47 0.030(2) 0.0234(19) 0.030(2) 0.0077(17) 0.0145(19) 0.0059(17) C48 0.034(2) 0.030(2) 0.033(2) 0.0041(18) 0.014(2) 0.0077(18) C49 0.045(3) 0.034(2) 0.030(3) 0.0024(19) 0.018(2) 0.002(2) C50 0.054(3) 0.031(2) 0.044(3) 0.001(2) 0.031(3) 0.005(2) C51 0.049(3) 0.030(2) 0.055(3) 0.011(2) 0.034(3) 0.015(2) C52 0.037(2) 0.028(2) 0.039(3) 0.0121(19) 0.021(2) 0.0117(19) C53 0.026(2) 0.027(2) 0.033(2) 0.0081(17) 0.0106(19) 0.0122(17) C54 0.043(3) 0.029(2) 0.031(2) 0.0080(19) 0.009(2) 0.008(2) C55 0.056(3) 0.033(2) 0.048(3) 0.019(2) 0.025(3) 0.017(2) C56 0.041(3) 0.029(2) 0.063(4) 0.008(2) 0.029(3) 0.010(2) C57 0.049(3) 0.031(2) 0.052(3) -0.005(2) 0.024(3) 0.005(2) C58 0.037(3) 0.037(2) 0.035(3) 0.003(2) 0.018(2) 0.011(2) C1S 0.072(4) 0.077(4) 0.065(4) 0.005(3) 0.039(4) 0.004(4) Cl1 0.0829(12) 0.0982(13) 0.0739(12) 0.0369(10) 0.0471(10) 0.0326(10) Cl2 0.0589(12) 0.296(4) 0.0957(17) -0.089(2) 0.0332(12) 0.0221(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 P1 2.4162(11) . ? Ag1 S1 2.5171(10) . ? Ag1 S2 2.5364(11) . ? Ag1 Ag2 3.2760(5) . ? S1 C22 1.782(4) . ? S1 Ag2 2.5245(10) 2_666 ? O1 C11 1.230(5) . ? Fe1 C2 2.030(4) . ? Fe1 C10 2.030(5) . ? Fe1 C9 2.037(5) . ? Fe1 C1 2.041(4) . ? Fe1 C8 2.041(5) . ? Fe1 C6 2.043(4) . ? Fe1 C7 2.048(4) . ? Fe1 C5 2.052(4) . ? Fe1 C3 2.053(5) . ? Fe1 C4 2.054(4) . ? C1 C5 1.431(6) . ? C1 C2 1.442(6) . ? C1 C11 1.475(6) . ? C2 C3 1.411(6) . ? C2 H2A 1.0000 . ? C3 C4 1.418(6) . ? C3 H3A 1.0000 . ? C4 C5 1.412(6) . ? C4 H4A 1.0000 . ? C5 H5A 1.0000 . ? C6 C7 1.409(7) . ? C6 C10 1.422(7) . ? C6 H6A 1.0000 . ? C7 C8 1.399(7) . ? C7 H7A 1.0000 . ? C8 C9 1.423(7) . ? C8 H8A 1.0000 . ? C9 C10 1.413(7) . ? C9 H9A 1.0000 . ? C10 H10A 1.0000 . ? C11 S2 1.767(4) . ? Ag2 P2 2.4181(11) . ? Ag2 S1 2.5245(10) 2_666 ? Ag2 S2 2.5310(11) . ? O2 C22 1.220(5) . ? Fe2 C18 2.026(5) . ? Fe2 C19 2.029(5) . ? Fe2 C12 2.030(4) . ? Fe2 C16 2.037(4) . ? Fe2 C21 2.037(5) . ? Fe2 C17 2.041(4) . ? Fe2 C15 2.044(4) . ? Fe2 C13 2.045(5) . ? Fe2 C20 2.051(5) . ? Fe2 C14 2.061(4) . ? C12 C16 1.421(6) . ? C12 C13 1.430(6) . ? C12 C22 1.475(6) . ? C13 C14 1.424(7) . ? C13 H13A 1.0000 . ? C14 C15 1.412(7) . ? C14 H14A 1.0000 . ? C15 C16 1.428(6) . ? C15 H15A 1.0000 . ? C16 H16A 1.0000 . ? C17 C21 1.408(7) . ? C17 C18 1.427(7) . ? C17 H17A 1.0000 . ? C18 C19 1.411(8) . ? C18 H18A 1.0000 . ? C19 C20 1.410(8) . ? C19 H19A 1.0000 . ? C20 C21 1.408(7) . ? C20 H20A 1.0000 . ? C21 H21A 1.0000 . ? P1 C29 1.820(4) . ? P1 C35 1.823(4) . ? P1 C23 1.833(4) . ? C23 C24 1.380(6) . ? C23 C28 1.384(5) . ? C24 C25 1.392(6) . ? C24 H24A 0.9500 . ? C25 C26 1.379(7) . ? C25 H25A 0.9500 . ? C26 C27 1.384(7) . ? C26 H26A 0.9500 . ? C27 C28 1.380(6) . ? C27 H27A 0.9500 . ? C28 H28A 0.9500 . ? C29 C30 1.390(6) . ? C29 C34 1.398(5) . ? C30 C31 1.378(6) . ? C30 H30A 0.9500 . ? C31 C32 1.387(6) . ? C31 H31A 0.9500 . ? C32 C33 1.382(7) . ? C32 H32A 0.9500 . ? C33 C34 1.391(6) . ? C33 H33A 0.9500 . ? C34 H34A 0.9500 . ? C35 C40 1.387(6) . ? C35 C36 1.389(6) . ? C36 C37 1.385(6) . ? C36 H36A 0.9500 . ? C37 C38 1.383(7) . ? C37 H37A 0.9500 . ? C38 C39 1.379(7) . ? C38 H38A 0.9500 . ? C39 C40 1.390(6) . ? C39 H39A 0.9500 . ? C40 H40A 0.9500 . ? P2 C41 1.819(4) . ? P2 C47 1.823(4) . ? P2 C53 1.830(4) . ? C41 C42 1.389(6) . ? C41 C46 1.390(6) . ? C42 C43 1.388(7) . ? C42 H42A 0.9500 . ? C43 C44 1.381(8) . ? C43 H43A 0.9500 . ? C44 C45 1.367(7) . ? C44 H44A 0.9500 . ? C45 C46 1.388(6) . ? C45 H45A 0.9500 . ? C46 H46A 0.9500 . ? C47 C52 1.397(6) . ? C47 C48 1.401(6) . ? C48 C49 1.391(6) . ? C48 H48A 0.9500 . ? C49 C50 1.381(7) . ? C49 H49A 0.9500 . ? C50 C51 1.381(7) . ? C50 H50A 0.9500 . ? C51 C52 1.387(6) . ? C51 H51A 0.9500 . ? C52 H52A 0.9500 . ? C53 C54 1.392(6) . ? C53 C58 1.402(6) . ? C54 C55 1.397(6) . ? C54 H54A 0.9500 . ? C55 C56 1.375(6) . ? C55 H55A 0.9500 . ? C56 C57 1.361(7) . ? C56 H56A 0.9500 . ? C57 C58 1.390(6) . ? C57 H57A 0.9500 . ? C58 H58A 0.9500 . ? C1S Cl2 1.711(6) . ? C1S Cl1 1.740(7) . ? C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? 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 P1 Ag1 S1 126.55(4) . . ? P1 Ag1 S2 124.03(4) . . ? S1 Ag1 S2 109.40(3) . . ? P1 Ag1 Ag2 166.24(3) . . ? S1 Ag1 Ag2 61.18(3) . . ? S2 Ag1 Ag2 49.65(2) . . ? C22 S1 Ag1 100.20(13) . . ? C22 S1 Ag2 105.20(14) . 2_666 ? Ag1 S1 Ag2 117.55(4) . 2_666 ? C2 Fe1 C10 107.08(19) . . ? C2 Fe1 C9 123.3(2) . . ? C10 Fe1 C9 40.6(2) . . ? C2 Fe1 C1 41.49(16) . . ? C10 Fe1 C1 121.48(19) . . ? C9 Fe1 C1 106.63(18) . . ? C2 Fe1 C8 160.4(2) . . ? C10 Fe1 C8 68.2(2) . . ? C9 Fe1 C8 40.8(2) . . ? C1 Fe1 C8 123.40(19) . . ? C2 Fe1 C6 122.12(19) . . ? C10 Fe1 C6 40.9(2) . . ? C9 Fe1 C6 68.3(2) . . ? C1 Fe1 C6 158.09(19) . . ? C8 Fe1 C6 67.6(2) . . ? C2 Fe1 C7 157.8(2) . . ? C10 Fe1 C7 68.4(2) . . ? C9 Fe1 C7 68.3(2) . . ? C1 Fe1 C7 159.6(2) . . ? C8 Fe1 C7 40.0(2) . . ? C6 Fe1 C7 40.29(19) . . ? C2 Fe1 C5 68.65(18) . . ? C10 Fe1 C5 157.9(2) . . ? C9 Fe1 C5 122.3(2) . . ? C1 Fe1 C5 40.92(16) . . ? C8 Fe1 C5 108.1(2) . . ? C6 Fe1 C5 159.8(2) . . ? C7 Fe1 C5 123.80(19) . . ? C2 Fe1 C3 40.42(18) . . ? C10 Fe1 C3 123.7(2) . . ? C9 Fe1 C3 159.8(2) . . ? C1 Fe1 C3 68.85(17) . . ? C8 Fe1 C3 157.9(2) . . ? C6 Fe1 C3 108.1(2) . . ? C7 Fe1 C3 122.7(2) . . ? C5 Fe1 C3 67.98(18) . . ? C2 Fe1 C4 68.22(19) . . ? C10 Fe1 C4 160.2(2) . . ? C9 Fe1 C4 158.0(2) . . ? C1 Fe1 C4 68.62(17) . . ? C8 Fe1 C4 122.6(2) . . ? C6 Fe1 C4 124.0(2) . . ? C7 Fe1 C4 108.3(2) . . ? C5 Fe1 C4 40.22(17) . . ? C3 Fe1 C4 40.40(18) . . ? C5 C1 C2 106.5(4) . . ? C5 C1 C11 128.9(4) . . ? C2 C1 C11 124.5(4) . . ? C5 C1 Fe1 70.0(2) . . ? C2 C1 Fe1 68.8(2) . . ? C11 C1 Fe1 123.6(3) . . ? C3 C2 C1 108.4(4) . . ? C3 C2 Fe1 70.7(3) . . ? C1 C2 Fe1 69.7(2) . . ? C3 C2 H2A 125.8 . . ? C1 C2 H2A 125.8 . . ? Fe1 C2 H2A 125.8 . . ? C2 C3 C4 108.1(4) . . ? C2 C3 Fe1 68.9(3) . . ? C4 C3 Fe1 69.9(3) . . ? C2 C3 H3A 125.9 . . ? C4 C3 H3A 125.9 . . ? Fe1 C3 H3A 125.9 . . ? C5 C4 C3 108.3(4) . . ? C5 C4 Fe1 69.8(2) . . ? C3 C4 Fe1 69.7(2) . . ? C5 C4 H4A 125.8 . . ? C3 C4 H4A 125.8 . . ? Fe1 C4 H4A 125.8 . . ? C4 C5 C1 108.6(4) . . ? C4 C5 Fe1 70.0(2) . . ? C1 C5 Fe1 69.1(2) . . ? C4 C5 H5A 125.7 . . ? C1 C5 H5A 125.7 . . ? Fe1 C5 H5A 125.7 . . ? C7 C6 C10 108.1(5) . . ? C7 C6 Fe1 70.1(3) . . ? C10 C6 Fe1 69.1(3) . . ? C7 C6 H6A 126.0 . . ? C10 C6 H6A 126.0 . . ? Fe1 C6 H6A 126.0 . . ? C8 C7 C6 108.1(5) . . ? C8 C7 Fe1 69.7(3) . . ? C6 C7 Fe1 69.6(3) . . ? C8 C7 H7A 126.0 . . ? C6 C7 H7A 126.0 . . ? Fe1 C7 H7A 126.0 . . ? C7 C8 C9 108.7(5) . . ? C7 C8 Fe1 70.3(3) . . ? C9 C8 Fe1 69.4(3) . . ? C7 C8 H8A 125.7 . . ? C9 C8 H8A 125.7 . . ? Fe1 C8 H8A 125.7 . . ? C10 C9 C8 107.3(5) . . ? C10 C9 Fe1 69.4(3) . . ? C8 C9 Fe1 69.8(3) . . ? C10 C9 H9A 126.3 . . ? C8 C9 H9A 126.3 . . ? Fe1 C9 H9A 126.3 . . ? C9 C10 C6 107.9(5) . . ? C9 C10 Fe1 69.9(3) . . ? C6 C10 Fe1 70.0(3) . . ? C9 C10 H10A 126.1 . . ? C6 C10 H10A 126.1 . . ? Fe1 C10 H10A 126.1 . . ? O1 C11 C1 120.7(4) . . ? O1 C11 S2 123.3(3) . . ? C1 C11 S2 116.0(3) . . ? P2 Ag2 S1 123.45(4) . 2_666 ? P2 Ag2 S2 129.10(4) . . ? S1 Ag2 S2 104.50(3) 2_666 . ? P2 Ag2 Ag1 127.08(3) . . ? S1 Ag2 Ag1 99.30(3) 2_666 . ? S2 Ag2 Ag1 49.80(2) . . ? C11 S2 Ag2 91.50(13) . . ? C11 S2 Ag1 94.50(14) . . ? Ag2 S2 Ag1 80.55(3) . . ? C18 Fe2 C19 40.7(2) . . ? C18 Fe2 C12 121.4(2) . . ? C19 Fe2 C12 158.0(2) . . ? C18 Fe2 C16 156.8(2) . . ? C19 Fe2 C16 160.4(2) . . ? C12 Fe2 C16 40.88(17) . . ? C18 Fe2 C21 68.3(2) . . ? C19 Fe2 C21 67.8(2) . . ? C12 Fe2 C21 123.02(18) . . ? C16 Fe2 C21 106.68(19) . . ? C18 Fe2 C17 41.1(2) . . ? C19 Fe2 C17 68.4(2) . . ? C12 Fe2 C17 106.43(19) . . ? C16 Fe2 C17 120.43(19) . . ? C21 Fe2 C17 40.4(2) . . ? C18 Fe2 C15 161.0(2) . . ? C19 Fe2 C15 124.6(2) . . ? C12 Fe2 C15 68.61(18) . . ? C16 Fe2 C15 40.95(17) . . ? C21 Fe2 C15 121.9(2) . . ? C17 Fe2 C15 156.7(2) . . ? C18 Fe2 C13 107.7(2) . . ? C19 Fe2 C13 122.8(2) . . ? C12 Fe2 C13 41.09(16) . . ? C16 Fe2 C13 68.87(18) . . ? C21 Fe2 C13 160.13(19) . . ? C17 Fe2 C13 123.9(2) . . ? C15 Fe2 C13 68.3(2) . . ? C18 Fe2 C20 68.5(2) . . ? C19 Fe2 C20 40.4(2) . . ? C12 Fe2 C20 159.5(2) . . ? C16 Fe2 C20 123.3(2) . . ? C21 Fe2 C20 40.28(19) . . ? C17 Fe2 C20 68.3(2) . . ? C15 Fe2 C20 108.0(2) . . ? C13 Fe2 C20 158.23(19) . . ? C18 Fe2 C14 124.8(2) . . ? C19 Fe2 C14 109.0(2) . . ? C12 Fe2 C14 68.60(17) . . ? C16 Fe2 C14 68.51(18) . . ? C21 Fe2 C14 157.6(2) . . ? C17 Fe2 C14 161.1(2) . . ? C15 Fe2 C14 40.2(2) . . ? C13 Fe2 C14 40.59(19) . . ? C20 Fe2 C14 122.7(2) . . ? C16 C12 C13 108.1(4) . . ? C16 C12 C22 128.0(4) . . ? C13 C12 C22 123.5(4) . . ? C16 C12 Fe2 69.8(2) . . ? C13 C12 Fe2 70.0(2) . . ? C22 C12 Fe2 120.0(3) . . ? C14 C13 C12 107.8(4) . . ? C14 C13 Fe2 70.3(3) . . ? C12 C13 Fe2 68.9(2) . . ? C14 C13 H13A 126.1 . . ? C12 C13 H13A 126.1 . . ? Fe2 C13 H13A 126.1 . . ? C15 C14 C13 108.0(4) . . ? C15 C14 Fe2 69.2(3) . . ? C13 C14 Fe2 69.1(2) . . ? C15 C14 H14A 126.0 . . ? C13 C14 H14A 126.0 . . ? Fe2 C14 H14A 126.0 . . ? C14 C15 C16 108.7(4) . . ? C14 C15 Fe2 70.5(3) . . ? C16 C15 Fe2 69.3(2) . . ? C14 C15 H15A 125.7 . . ? C16 C15 H15A 125.7 . . ? Fe2 C15 H15A 125.7 . . ? C12 C16 C15 107.4(4) . . ? C12 C16 Fe2 69.3(2) . . ? C15 C16 Fe2 69.8(3) . . ? C12 C16 H16A 126.3 . . ? C15 C16 H16A 126.3 . . ? Fe2 C16 H16A 126.3 . . ? C21 C17 C18 107.2(5) . . ? C21 C17 Fe2 69.7(3) . . ? C18 C17 Fe2 68.9(3) . . ? C21 C17 H17A 126.4 . . ? C18 C17 H17A 126.4 . . ? Fe2 C17 H17A 126.4 . . ? C19 C18 C17 107.5(5) . . ? C19 C18 Fe2 69.8(3) . . ? C17 C18 Fe2 70.0(3) . . ? C19 C18 H18A 126.2 . . ? C17 C18 H18A 126.2 . . ? Fe2 C18 H18A 126.2 . . ? C18 C19 C20 108.8(5) . . ? C18 C19 Fe2 69.5(3) . . ? C20 C19 Fe2 70.6(3) . . ? C18 C19 H19A 125.6 . . ? C20 C19 H19A 125.6 . . ? Fe2 C19 H19A 125.6 . . ? C21 C20 C19 107.1(5) . . ? C21 C20 Fe2 69.3(3) . . ? C19 C20 Fe2 68.9(3) . . ? C21 C20 H20A 126.4 . . ? C19 C20 H20A 126.4 . . ? Fe2 C20 H20A 126.4 . . ? C20 C21 C17 109.3(5) . . ? C20 C21 Fe2 70.4(3) . . ? C17 C21 Fe2 70.0(3) . . ? C20 C21 H21A 125.4 . . ? C17 C21 H21A 125.4 . . ? Fe2 C21 H21A 125.4 . . ? O2 C22 C12 121.1(4) . . ? O2 C22 S1 122.6(3) . . ? C12 C22 S1 116.3(3) . . ? C29 P1 C35 101.96(18) . . ? C29 P1 C23 105.44(19) . . ? C35 P1 C23 102.62(18) . . ? C29 P1 Ag1 115.49(12) . . ? C35 P1 Ag1 115.08(14) . . ? C23 P1 Ag1 114.61(13) . . ? C24 C23 C28 118.7(4) . . ? C24 C23 P1 118.6(3) . . ? C28 C23 P1 122.7(3) . . ? C23 C24 C25 120.8(4) . . ? C23 C24 H24A 119.6 . . ? C25 C24 H24A 119.6 . . ? C26 C25 C24 119.8(4) . . ? C26 C25 H25A 120.1 . . ? C24 C25 H25A 120.1 . . ? C25 C26 C27 119.7(4) . . ? C25 C26 H26A 120.1 . . ? C27 C26 H26A 120.1 . . ? C28 C27 C26 119.9(4) . . ? C28 C27 H27A 120.0 . . ? C26 C27 H27A 120.0 . . ? C27 C28 C23 121.0(4) . . ? C27 C28 H28A 119.5 . . ? C23 C28 H28A 119.5 . . ? C30 C29 C34 119.1(4) . . ? C30 C29 P1 123.2(3) . . ? C34 C29 P1 117.5(3) . . ? C31 C30 C29 120.4(4) . . ? C31 C30 H30A 119.8 . . ? C29 C30 H30A 119.8 . . ? C30 C31 C32 120.6(4) . . ? C30 C31 H31A 119.7 . . ? C32 C31 H31A 119.7 . . ? C33 C32 C31 119.7(4) . . ? C33 C32 H32A 120.2 . . ? C31 C32 H32A 120.2 . . ? C32 C33 C34 120.2(4) . . ? C32 C33 H33A 119.9 . . ? C34 C33 H33A 119.9 . . ? C33 C34 C29 120.0(4) . . ? C33 C34 H34A 120.0 . . ? C29 C34 H34A 120.0 . . ? C40 C35 C36 119.0(4) . . ? C40 C35 P1 118.0(3) . . ? C36 C35 P1 122.9(3) . . ? C37 C36 C35 120.3(4) . . ? C37 C36 H36A 119.9 . . ? C35 C36 H36A 119.9 . . ? C38 C37 C36 120.1(4) . . ? C38 C37 H37A 119.9 . . ? C36 C37 H37A 119.9 . . ? C39 C38 C37 120.2(4) . . ? C39 C38 H38A 119.9 . . ? C37 C38 H38A 119.9 . . ? C38 C39 C40 119.6(5) . . ? C38 C39 H39A 120.2 . . ? C40 C39 H39A 120.2 . . ? C35 C40 C39 120.8(4) . . ? C35 C40 H40A 119.6 . . ? C39 C40 H40A 119.6 . . ? C41 P2 C47 103.21(19) . . ? C41 P2 C53 105.55(19) . . ? C47 P2 C53 102.54(18) . . ? C41 P2 Ag2 108.29(14) . . ? C47 P2 Ag2 110.38(14) . . ? C53 P2 Ag2 124.78(15) . . ? C42 C41 C46 118.8(4) . . ? C42 C41 P2 116.8(3) . . ? C46 C41 P2 124.3(3) . . ? C43 C42 C41 120.6(5) . . ? C43 C42 H42A 119.7 . . ? C41 C42 H42A 119.7 . . ? C44 C43 C42 119.6(5) . . ? C44 C43 H43A 120.2 . . ? C42 C43 H43A 120.2 . . ? C45 C44 C43 120.3(5) . . ? C45 C44 H44A 119.8 . . ? C43 C44 H44A 119.8 . . ? C44 C45 C46 120.3(5) . . ? C44 C45 H45A 119.8 . . ? C46 C45 H45A 119.8 . . ? C45 C46 C41 120.2(4) . . ? C45 C46 H46A 119.9 . . ? C41 C46 H46A 119.9 . . ? C52 C47 C48 119.2(4) . . ? C52 C47 P2 117.7(3) . . ? C48 C47 P2 123.1(3) . . ? C49 C48 C47 119.5(4) . . ? C49 C48 H48A 120.3 . . ? C47 C48 H48A 120.3 . . ? C50 C49 C48 120.5(5) . . ? C50 C49 H49A 119.7 . . ? C48 C49 H49A 119.7 . . ? C51 C50 C49 120.5(4) . . ? C51 C50 H50A 119.8 . . ? C49 C50 H50A 119.8 . . ? C50 C51 C52 119.6(5) . . ? C50 C51 H51A 120.2 . . ? C52 C51 H51A 120.2 . . ? C51 C52 C47 120.7(4) . . ? C51 C52 H52A 119.6 . . ? C47 C52 H52A 119.6 . . ? C54 C53 C58 118.1(4) . . ? C54 C53 P2 122.5(3) . . ? C58 C53 P2 119.3(3) . . ? C53 C54 C55 120.9(4) . . ? C53 C54 H54A 119.6 . . ? C55 C54 H54A 119.6 . . ? C56 C55 C54 120.2(5) . . ? C56 C55 H55A 119.9 . . ? C54 C55 H55A 119.9 . . ? C57 C56 C55 119.2(4) . . ? C57 C56 H56A 120.4 . . ? C55 C56 H56A 120.4 . . ? C56 C57 C58 122.1(4) . . ? C56 C57 H57A 119.0 . . ? C58 C57 H57A 119.0 . . ? C57 C58 C53 119.5(4) . . ? C57 C58 H58A 120.3 . . ? C53 C58 H58A 120.3 . . ? Cl2 C1S Cl1 113.7(4) . . ? Cl2 C1S H1SA 108.8 . . ? Cl1 C1S H1SA 108.8 . . ? Cl2 C1S H1SB 108.8 . . ? Cl1 C1S H1SB 108.8 . . ? H1SA C1S H1SB 107.7 . . ? 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 P1 Ag1 S1 C22 14.19(15) . . . . ? S2 Ag1 S1 C22 -164.51(14) . . . . ? Ag2 Ag1 S1 C22 -152.25(15) . . . . ? P1 Ag1 S1 Ag2 -99.04(5) . . . 2_666 ? S2 Ag1 S1 Ag2 82.27(5) . . . 2_666 ? Ag2 Ag1 S1 Ag2 94.53(4) . . . 2_666 ? C2 Fe1 C1 C5 117.7(4) . . . . ? C10 Fe1 C1 C5 -162.2(3) . . . . ? C9 Fe1 C1 C5 -120.4(3) . . . . ? C8 Fe1 C1 C5 -78.9(3) . . . . ? C6 Fe1 C1 C5 166.4(5) . . . . ? C7 Fe1 C1 C5 -48.2(6) . . . . ? C3 Fe1 C1 C5 80.4(3) . . . . ? C4 Fe1 C1 C5 36.9(3) . . . . ? C10 Fe1 C1 C2 80.1(3) . . . . ? C9 Fe1 C1 C2 121.8(3) . . . . ? C8 Fe1 C1 C2 163.4(3) . . . . ? C6 Fe1 C1 C2 48.7(6) . . . . ? C7 Fe1 C1 C2 -165.9(5) . . . . ? C5 Fe1 C1 C2 -117.7(4) . . . . ? C3 Fe1 C1 C2 -37.4(3) . . . . ? C4 Fe1 C1 C2 -80.9(3) . . . . ? C2 Fe1 C1 C11 -118.2(4) . . . . ? C10 Fe1 C1 C11 -38.1(4) . . . . ? C9 Fe1 C1 C11 3.7(4) . . . . ? C8 Fe1 C1 C11 45.2(4) . . . . ? C6 Fe1 C1 C11 -69.5(7) . . . . ? C7 Fe1 C1 C11 75.9(7) . . . . ? C5 Fe1 C1 C11 124.1(5) . . . . ? C3 Fe1 C1 C11 -155.5(4) . . . . ? C4 Fe1 C1 C11 161.0(4) . . . . ? C5 C1 C2 C3 0.1(5) . . . . ? C11 C1 C2 C3 177.3(4) . . . . ? Fe1 C1 C2 C3 60.3(3) . . . . ? C5 C1 C2 Fe1 -60.1(3) . . . . ? C11 C1 C2 Fe1 117.0(4) . . . . ? C10 Fe1 C2 C3 122.3(3) . . . . ? C9 Fe1 C2 C3 163.9(3) . . . . ? C1 Fe1 C2 C3 -119.2(4) . . . . ? C8 Fe1 C2 C3 -164.7(5) . . . . ? C6 Fe1 C2 C3 80.1(3) . . . . ? C7 Fe1 C2 C3 47.9(6) . . . . ? C5 Fe1 C2 C3 -80.7(3) . . . . ? C4 Fe1 C2 C3 -37.3(3) . . . . ? C10 Fe1 C2 C1 -118.5(3) . . . . ? C9 Fe1 C2 C1 -76.9(3) . . . . ? C8 Fe1 C2 C1 -45.6(7) . . . . ? C6 Fe1 C2 C1 -160.7(3) . . . . ? C7 Fe1 C2 C1 167.0(5) . . . . ? C5 Fe1 C2 C1 38.5(2) . . . . ? C3 Fe1 C2 C1 119.2(4) . . . . ? C4 Fe1 C2 C1 81.9(3) . . . . ? C1 C2 C3 C4 -0.6(5) . . . . ? Fe1 C2 C3 C4 59.0(3) . . . . ? C1 C2 C3 Fe1 -59.6(3) . . . . ? C10 Fe1 C3 C2 -76.2(3) . . . . ? C9 Fe1 C3 C2 -42.3(7) . . . . ? C1 Fe1 C3 C2 38.3(3) . . . . ? C8 Fe1 C3 C2 166.4(5) . . . . ? C6 Fe1 C3 C2 -118.6(3) . . . . ? C7 Fe1 C3 C2 -160.6(3) . . . . ? C5 Fe1 C3 C2 82.5(3) . . . . ? C4 Fe1 C3 C2 119.8(4) . . . . ? C2 Fe1 C3 C4 -119.8(4) . . . . ? C10 Fe1 C3 C4 164.0(3) . . . . ? C9 Fe1 C3 C4 -162.1(5) . . . . ? C1 Fe1 C3 C4 -81.5(3) . . . . ? C8 Fe1 C3 C4 46.6(6) . . . . ? C6 Fe1 C3 C4 121.6(3) . . . . ? C7 Fe1 C3 C4 79.7(3) . . . . ? C5 Fe1 C3 C4 -37.3(3) . . . . ? C2 C3 C4 C5 0.9(5) . . . . ? Fe1 C3 C4 C5 59.3(3) . . . . ? C2 C3 C4 Fe1 -58.4(3) . . . . ? C2 Fe1 C4 C5 -82.3(3) . . . . ? C10 Fe1 C4 C5 -162.1(5) . . . . ? C9 Fe1 C4 C5 44.0(6) . . . . ? C1 Fe1 C4 C5 -37.5(3) . . . . ? C8 Fe1 C4 C5 79.3(3) . . . . ? C6 Fe1 C4 C5 162.8(3) . . . . ? C7 Fe1 C4 C5 121.1(3) . . . . ? C3 Fe1 C4 C5 -119.6(4) . . . . ? C2 Fe1 C4 C3 37.3(3) . . . . ? C10 Fe1 C4 C3 -42.6(7) . . . . ? C9 Fe1 C4 C3 163.5(5) . . . . ? C1 Fe1 C4 C3 82.1(3) . . . . ? C8 Fe1 C4 C3 -161.1(3) . . . . ? C6 Fe1 C4 C3 -77.6(3) . . . . ? C7 Fe1 C4 C3 -119.4(3) . . . . ? C5 Fe1 C4 C3 119.6(4) . . . . ? C3 C4 C5 C1 -0.8(5) . . . . ? Fe1 C4 C5 C1 58.5(3) . . . . ? C3 C4 C5 Fe1 -59.3(3) . . . . ? C2 C1 C5 C4 0.4(5) . . . . ? C11 C1 C5 C4 -176.6(4) . . . . ? Fe1 C1 C5 C4 -59.0(3) . . . . ? C2 C1 C5 Fe1 59.4(3) . . . . ? C11 C1 C5 Fe1 -117.5(4) . . . . ? C2 Fe1 C5 C4 81.1(3) . . . . ? C10 Fe1 C5 C4 164.0(5) . . . . ? C9 Fe1 C5 C4 -162.1(3) . . . . ? C1 Fe1 C5 C4 120.1(4) . . . . ? C8 Fe1 C5 C4 -119.4(3) . . . . ? C6 Fe1 C5 C4 -45.1(7) . . . . ? C7 Fe1 C5 C4 -78.1(3) . . . . ? C3 Fe1 C5 C4 37.5(3) . . . . ? C2 Fe1 C5 C1 -39.0(3) . . . . ? C10 Fe1 C5 C1 43.8(6) . . . . ? C9 Fe1 C5 C1 77.8(3) . . . . ? C8 Fe1 C5 C1 120.5(3) . . . . ? C6 Fe1 C5 C1 -165.3(5) . . . . ? C7 Fe1 C5 C1 161.8(3) . . . . ? C3 Fe1 C5 C1 -82.7(3) . . . . ? C4 Fe1 C5 C1 -120.1(4) . . . . ? C2 Fe1 C6 C7 -161.8(3) . . . . ? C10 Fe1 C6 C7 119.4(5) . . . . ? C9 Fe1 C6 C7 81.5(3) . . . . ? C1 Fe1 C6 C7 162.2(5) . . . . ? C8 Fe1 C6 C7 37.3(3) . . . . ? C5 Fe1 C6 C7 -44.3(7) . . . . ? C3 Fe1 C6 C7 -119.6(3) . . . . ? C4 Fe1 C6 C7 -77.9(4) . . . . ? C2 Fe1 C6 C10 78.7(4) . . . . ? C9 Fe1 C6 C10 -37.9(3) . . . . ? C1 Fe1 C6 C10 42.8(7) . . . . ? C8 Fe1 C6 C10 -82.1(3) . . . . ? C7 Fe1 C6 C10 -119.4(5) . . . . ? C5 Fe1 C6 C10 -163.8(5) . . . . ? C3 Fe1 C6 C10 121.0(3) . . . . ? C4 Fe1 C6 C10 162.7(3) . . . . ? C10 C6 C7 C8 -0.5(5) . . . . ? Fe1 C6 C7 C8 -59.3(3) . . . . ? C10 C6 C7 Fe1 58.8(3) . . . . ? C2 Fe1 C7 C8 163.7(5) . . . . ? C10 Fe1 C7 C8 81.5(3) . . . . ? C9 Fe1 C7 C8 37.6(3) . . . . ? C1 Fe1 C7 C8 -41.5(7) . . . . ? C6 Fe1 C7 C8 119.3(5) . . . . ? C5 Fe1 C7 C8 -77.5(4) . . . . ? C3 Fe1 C7 C8 -161.4(3) . . . . ? C4 Fe1 C7 C8 -119.3(3) . . . . ? C2 Fe1 C7 C6 44.4(7) . . . . ? C10 Fe1 C7 C6 -37.8(3) . . . . ? C9 Fe1 C7 C6 -81.7(3) . . . . ? C1 Fe1 C7 C6 -160.9(5) . . . . ? C8 Fe1 C7 C6 -119.3(5) . . . . ? C5 Fe1 C7 C6 163.1(3) . . . . ? C3 Fe1 C7 C6 79.2(4) . . . . ? C4 Fe1 C7 C6 121.4(3) . . . . ? C6 C7 C8 C9 0.3(5) . . . . ? Fe1 C7 C8 C9 -59.0(3) . . . . ? C6 C7 C8 Fe1 59.3(3) . . . . ? C2 Fe1 C8 C7 -161.5(5) . . . . ? C10 Fe1 C8 C7 -81.8(3) . . . . ? C9 Fe1 C8 C7 -119.9(4) . . . . ? C1 Fe1 C8 C7 163.9(3) . . . . ? C6 Fe1 C8 C7 -37.6(3) . . . . ? C5 Fe1 C8 C7 121.4(3) . . . . ? C3 Fe1 C8 C7 45.5(6) . . . . ? C4 Fe1 C8 C7 79.5(3) . . . . ? C2 Fe1 C8 C9 -41.7(7) . . . . ? C10 Fe1 C8 C9 38.0(3) . . . . ? C1 Fe1 C8 C9 -76.2(3) . . . . ? C6 Fe1 C8 C9 82.3(3) . . . . ? C7 Fe1 C8 C9 119.9(4) . . . . ? C5 Fe1 C8 C9 -118.8(3) . . . . ? C3 Fe1 C8 C9 165.3(5) . . . . ? C4 Fe1 C8 C9 -160.6(3) . . . . ? C7 C8 C9 C10 0.0(5) . . . . ? Fe1 C8 C9 C10 -59.5(3) . . . . ? C7 C8 C9 Fe1 59.5(3) . . . . ? C2 Fe1 C9 C10 -76.9(3) . . . . ? C1 Fe1 C9 C10 -119.3(3) . . . . ? C8 Fe1 C9 C10 118.5(4) . . . . ? C6 Fe1 C9 C10 38.1(3) . . . . ? C7 Fe1 C9 C10 81.7(3) . . . . ? C5 Fe1 C9 C10 -161.2(3) . . . . ? C3 Fe1 C9 C10 -45.5(7) . . . . ? C4 Fe1 C9 C10 166.8(4) . . . . ? C2 Fe1 C9 C8 164.5(3) . . . . ? C10 Fe1 C9 C8 -118.5(4) . . . . ? C1 Fe1 C9 C8 122.2(3) . . . . ? C6 Fe1 C9 C8 -80.4(3) . . . . ? C7 Fe1 C9 C8 -36.9(3) . . . . ? C5 Fe1 C9 C8 80.3(3) . . . . ? C3 Fe1 C9 C8 -164.0(5) . . . . ? C4 Fe1 C9 C8 48.2(6) . . . . ? C8 C9 C10 C6 -0.3(5) . . . . ? Fe1 C9 C10 C6 -60.0(3) . . . . ? C8 C9 C10 Fe1 59.7(3) . . . . ? C7 C6 C10 C9 0.5(5) . . . . ? Fe1 C6 C10 C9 59.9(3) . . . . ? C7 C6 C10 Fe1 -59.5(3) . . . . ? C2 Fe1 C10 C9 121.6(3) . . . . ? C1 Fe1 C10 C9 78.6(3) . . . . ? C8 Fe1 C10 C9 -38.2(3) . . . . ? C6 Fe1 C10 C9 -118.7(4) . . . . ? C7 Fe1 C10 C9 -81.4(3) . . . . ? C5 Fe1 C10 C9 46.4(6) . . . . ? C3 Fe1 C10 C9 162.8(3) . . . . ? C4 Fe1 C10 C9 -165.4(5) . . . . ? C2 Fe1 C10 C6 -119.7(3) . . . . ? C9 Fe1 C10 C6 118.7(4) . . . . ? C1 Fe1 C10 C6 -162.7(3) . . . . ? C8 Fe1 C10 C6 80.5(3) . . . . ? C7 Fe1 C10 C6 37.3(3) . . . . ? C5 Fe1 C10 C6 165.1(5) . . . . ? C3 Fe1 C10 C6 -78.5(3) . . . . ? C4 Fe1 C10 C6 -46.7(7) . . . . ? C5 C1 C11 O1 170.9(4) . . . . ? C2 C1 C11 O1 -5.5(6) . . . . ? Fe1 C1 C11 O1 80.5(5) . . . . ? C5 C1 C11 S2 -11.5(6) . . . . ? C2 C1 C11 S2 172.1(3) . . . . ? Fe1 C1 C11 S2 -101.9(3) . . . . ? P1 Ag1 Ag2 P2 -45.77(13) . . . . ? S1 Ag1 Ag2 P2 81.88(5) . . . . ? S2 Ag1 Ag2 P2 -113.35(5) . . . . ? P1 Ag1 Ag2 S1 168.75(12) . . . 2_666 ? S1 Ag1 Ag2 S1 -63.59(4) . . . 2_666 ? S2 Ag1 Ag2 S1 101.18(4) . . . 2_666 ? P1 Ag1 Ag2 S2 67.58(12) . . . . ? S1 Ag1 Ag2 S2 -164.77(4) . . . . ? O1 C11 S2 Ag2 91.3(4) . . . . ? C1 C11 S2 Ag2 -86.2(3) . . . . ? O1 C11 S2 Ag1 10.7(4) . . . . ? C1 C11 S2 Ag1 -166.8(3) . . . . ? P2 Ag2 S2 C11 14.98(15) . . . . ? S1 Ag2 S2 C11 175.69(14) 2_666 . . . ? Ag1 Ag2 S2 C11 -94.32(14) . . . . ? P2 Ag2 S2 Ag1 109.29(4) . . . . ? S1 Ag2 S2 Ag1 -90.00(3) 2_666 . . . ? P1 Ag1 S2 C11 -73.83(14) . . . . ? S1 Ag1 S2 C11 104.90(14) . . . . ? Ag2 Ag1 S2 C11 90.77(14) . . . . ? P1 Ag1 S2 Ag2 -164.61(4) . . . . ? S1 Ag1 S2 Ag2 14.13(4) . . . . ? C18 Fe2 C12 C16 160.0(3) . . . . ? C19 Fe2 C12 C16 -169.3(5) . . . . ? C21 Fe2 C12 C16 76.8(3) . . . . ? C17 Fe2 C12 C16 117.8(3) . . . . ? C15 Fe2 C12 C16 -38.1(3) . . . . ? C13 Fe2 C12 C16 -119.1(4) . . . . ? C20 Fe2 C12 C16 46.0(6) . . . . ? C14 Fe2 C12 C16 -81.5(3) . . . . ? C18 Fe2 C12 C13 -80.9(3) . . . . ? C19 Fe2 C12 C13 -50.1(6) . . . . ? C16 Fe2 C12 C13 119.1(4) . . . . ? C21 Fe2 C12 C13 -164.0(3) . . . . ? C17 Fe2 C12 C13 -123.1(3) . . . . ? C15 Fe2 C12 C13 81.0(3) . . . . ? C20 Fe2 C12 C13 165.2(5) . . . . ? C14 Fe2 C12 C13 37.7(3) . . . . ? C18 Fe2 C12 C22 37.0(4) . . . . ? C19 Fe2 C12 C22 67.7(6) . . . . ? C16 Fe2 C12 C22 -123.0(4) . . . . ? C21 Fe2 C12 C22 -46.1(4) . . . . ? C17 Fe2 C12 C22 -5.2(4) . . . . ? C15 Fe2 C12 C22 -161.1(4) . . . . ? C13 Fe2 C12 C22 117.9(5) . . . . ? C20 Fe2 C12 C22 -76.9(7) . . . . ? C14 Fe2 C12 C22 155.5(4) . . . . ? C16 C12 C13 C14 -0.2(5) . . . . ? C22 C12 C13 C14 -173.2(4) . . . . ? Fe2 C12 C13 C14 -59.8(3) . . . . ? C16 C12 C13 Fe2 59.6(3) . . . . ? C22 C12 C13 Fe2 -113.4(4) . . . . ? C18 Fe2 C13 C14 -123.2(3) . . . . ? C19 Fe2 C13 C14 -81.0(4) . . . . ? C12 Fe2 C13 C14 119.0(4) . . . . ? C16 Fe2 C13 C14 81.2(3) . . . . ? C21 Fe2 C13 C14 161.8(5) . . . . ? C17 Fe2 C13 C14 -165.5(3) . . . . ? C15 Fe2 C13 C14 37.1(3) . . . . ? C20 Fe2 C13 C14 -47.0(7) . . . . ? C18 Fe2 C13 C12 117.8(3) . . . . ? C19 Fe2 C13 C12 160.0(3) . . . . ? C16 Fe2 C13 C12 -37.8(2) . . . . ? C21 Fe2 C13 C12 42.8(7) . . . . ? C17 Fe2 C13 C12 75.4(3) . . . . ? C15 Fe2 C13 C12 -81.9(3) . . . . ? C20 Fe2 C13 C12 -166.0(5) . . . . ? C14 Fe2 C13 C12 -119.0(4) . . . . ? C12 C13 C14 C15 0.5(5) . . . . ? Fe2 C13 C14 C15 -58.5(3) . . . . ? C12 C13 C14 Fe2 58.9(3) . . . . ? C18 Fe2 C14 C15 -164.1(3) . . . . ? C19 Fe2 C14 C15 -121.6(3) . . . . ? C12 Fe2 C14 C15 81.8(3) . . . . ? C16 Fe2 C14 C15 37.7(3) . . . . ? C21 Fe2 C14 C15 -44.0(6) . . . . ? C17 Fe2 C14 C15 159.8(6) . . . . ? C13 Fe2 C14 C15 119.9(4) . . . . ? C20 Fe2 C14 C15 -78.9(4) . . . . ? C18 Fe2 C14 C13 76.1(4) . . . . ? C19 Fe2 C14 C13 118.6(3) . . . . ? C12 Fe2 C14 C13 -38.1(3) . . . . ? C16 Fe2 C14 C13 -82.2(3) . . . . ? C21 Fe2 C14 C13 -163.9(5) . . . . ? C17 Fe2 C14 C13 39.9(7) . . . . ? C15 Fe2 C14 C13 -119.9(4) . . . . ? C20 Fe2 C14 C13 161.2(3) . . . . ? C13 C14 C15 C16 -0.6(5) . . . . ? Fe2 C14 C15 C16 -59.0(3) . . . . ? C13 C14 C15 Fe2 58.4(3) . . . . ? C18 Fe2 C15 C14 43.8(8) . . . . ? C19 Fe2 C15 C14 78.2(4) . . . . ? C12 Fe2 C15 C14 -81.7(3) . . . . ? C16 Fe2 C15 C14 -119.8(4) . . . . ? C21 Fe2 C15 C14 161.8(3) . . . . ? C17 Fe2 C15 C14 -163.6(5) . . . . ? C13 Fe2 C15 C14 -37.4(3) . . . . ? C20 Fe2 C15 C14 119.8(3) . . . . ? C18 Fe2 C15 C16 163.6(7) . . . . ? C19 Fe2 C15 C16 -162.0(3) . . . . ? C12 Fe2 C15 C16 38.1(3) . . . . ? C21 Fe2 C15 C16 -78.4(3) . . . . ? C17 Fe2 C15 C16 -43.8(7) . . . . ? C13 Fe2 C15 C16 82.4(3) . . . . ? C20 Fe2 C15 C16 -120.4(3) . . . . ? C14 Fe2 C15 C16 119.8(4) . . . . ? C13 C12 C16 C15 -0.2(5) . . . . ? C22 C12 C16 C15 172.5(4) . . . . ? Fe2 C12 C16 C15 59.6(3) . . . . ? C13 C12 C16 Fe2 -59.7(3) . . . . ? C22 C12 C16 Fe2 112.9(4) . . . . ? C14 C15 C16 C12 0.5(5) . . . . ? Fe2 C15 C16 C12 -59.3(3) . . . . ? C14 C15 C16 Fe2 59.7(3) . . . . ? C18 Fe2 C16 C12 -47.8(6) . . . . ? C19 Fe2 C16 C12 168.0(5) . . . . ? C21 Fe2 C16 C12 -121.5(3) . . . . ? C17 Fe2 C16 C12 -79.8(3) . . . . ? C15 Fe2 C16 C12 118.7(4) . . . . ? C13 Fe2 C16 C12 38.0(2) . . . . ? C20 Fe2 C16 C12 -162.4(2) . . . . ? C14 Fe2 C16 C12 81.7(3) . . . . ? C18 Fe2 C16 C15 -166.5(5) . . . . ? C19 Fe2 C16 C15 49.3(7) . . . . ? C12 Fe2 C16 C15 -118.7(4) . . . . ? C21 Fe2 C16 C15 119.7(3) . . . . ? C17 Fe2 C16 C15 161.5(3) . . . . ? C13 Fe2 C16 C15 -80.8(3) . . . . ? C20 Fe2 C16 C15 78.8(3) . . . . ? C14 Fe2 C16 C15 -37.0(3) . . . . ? C18 Fe2 C17 C21 118.7(5) . . . . ? C19 Fe2 C17 C21 80.6(3) . . . . ? C12 Fe2 C17 C21 -122.0(3) . . . . ? C16 Fe2 C17 C21 -79.8(3) . . . . ? C15 Fe2 C17 C21 -48.1(7) . . . . ? C13 Fe2 C17 C21 -163.6(3) . . . . ? C20 Fe2 C17 C21 37.0(3) . . . . ? C14 Fe2 C17 C21 166.3(5) . . . . ? C19 Fe2 C17 C18 -38.1(4) . . . . ? C12 Fe2 C17 C18 119.3(4) . . . . ? C16 Fe2 C17 C18 161.5(3) . . . . ? C21 Fe2 C17 C18 -118.7(5) . . . . ? C15 Fe2 C17 C18 -166.8(5) . . . . ? C13 Fe2 C17 C18 77.7(4) . . . . ? C20 Fe2 C17 C18 -81.7(4) . . . . ? C14 Fe2 C17 C18 47.5(7) . . . . ? C21 C17 C18 C19 0.5(6) . . . . ? Fe2 C17 C18 C19 59.9(4) . . . . ? C21 C17 C18 Fe2 -59.4(3) . . . . ? C12 Fe2 C18 C19 162.9(3) . . . . ? C16 Fe2 C18 C19 -162.5(5) . . . . ? C21 Fe2 C18 C19 -80.7(4) . . . . ? C17 Fe2 C18 C19 -118.4(5) . . . . ? C15 Fe2 C18 C19 45.5(9) . . . . ? C13 Fe2 C18 C19 120.0(3) . . . . ? C20 Fe2 C18 C19 -37.2(3) . . . . ? C14 Fe2 C18 C19 78.5(4) . . . . ? C19 Fe2 C18 C17 118.4(5) . . . . ? C12 Fe2 C18 C17 -78.7(4) . . . . ? C16 Fe2 C18 C17 -44.0(7) . . . . ? C21 Fe2 C18 C17 37.7(3) . . . . ? C15 Fe2 C18 C17 163.9(6) . . . . ? C13 Fe2 C18 C17 -121.6(3) . . . . ? C20 Fe2 C18 C17 81.2(4) . . . . ? C14 Fe2 C18 C17 -163.1(3) . . . . ? C17 C18 C19 C20 -0.2(6) . . . . ? Fe2 C18 C19 C20 59.9(4) . . . . ? C17 C18 C19 Fe2 -60.1(3) . . . . ? C12 Fe2 C19 C18 -42.0(7) . . . . ? C16 Fe2 C19 C18 159.3(5) . . . . ? C21 Fe2 C19 C18 82.1(4) . . . . ? C17 Fe2 C19 C18 38.4(3) . . . . ? C15 Fe2 C19 C18 -163.6(3) . . . . ? C13 Fe2 C19 C18 -78.9(4) . . . . ? C20 Fe2 C19 C18 119.8(5) . . . . ? C14 Fe2 C19 C18 -121.7(3) . . . . ? C18 Fe2 C19 C20 -119.8(5) . . . . ? C12 Fe2 C19 C20 -161.8(4) . . . . ? C16 Fe2 C19 C20 39.5(7) . . . . ? C21 Fe2 C19 C20 -37.7(3) . . . . ? C17 Fe2 C19 C20 -81.4(3) . . . . ? C15 Fe2 C19 C20 76.6(4) . . . . ? C13 Fe2 C19 C20 161.4(3) . . . . ? C14 Fe2 C19 C20 118.6(3) . . . . ? C18 C19 C20 C21 -0.2(6) . . . . ? Fe2 C19 C20 C21 59.0(3) . . . . ? C18 C19 C20 Fe2 -59.2(4) . . . . ? C18 Fe2 C20 C21 -81.4(3) . . . . ? C19 Fe2 C20 C21 -118.9(5) . . . . ? C12 Fe2 C20 C21 41.6(7) . . . . ? C16 Fe2 C20 C21 75.9(4) . . . . ? C17 Fe2 C20 C21 -37.1(3) . . . . ? C15 Fe2 C20 C21 118.4(3) . . . . ? C13 Fe2 C20 C21 -165.3(5) . . . . ? C14 Fe2 C20 C21 160.2(3) . . . . ? C18 Fe2 C20 C19 37.5(3) . . . . ? C12 Fe2 C20 C19 160.5(5) . . . . ? C16 Fe2 C20 C19 -165.2(3) . . . . ? C21 Fe2 C20 C19 118.9(5) . . . . ? C17 Fe2 C20 C19 81.8(4) . . . . ? C15 Fe2 C20 C19 -122.7(3) . . . . ? C13 Fe2 C20 C19 -46.5(7) . . . . ? C14 Fe2 C20 C19 -80.9(4) . . . . ? C19 C20 C21 C17 0.5(6) . . . . ? Fe2 C20 C21 C17 59.3(3) . . . . ? C19 C20 C21 Fe2 -58.8(3) . . . . ? C18 C17 C21 C20 -0.7(5) . . . . ? Fe2 C17 C21 C20 -59.6(3) . . . . ? C18 C17 C21 Fe2 58.9(3) . . . . ? C18 Fe2 C21 C20 81.9(4) . . . . ? C19 Fe2 C21 C20 37.8(3) . . . . ? C12 Fe2 C21 C20 -163.9(3) . . . . ? C16 Fe2 C21 C20 -122.2(3) . . . . ? C17 Fe2 C21 C20 120.2(5) . . . . ? C15 Fe2 C21 C20 -80.1(4) . . . . ? C13 Fe2 C21 C20 164.0(5) . . . . ? C14 Fe2 C21 C20 -48.2(7) . . . . ? C18 Fe2 C21 C17 -38.3(3) . . . . ? C19 Fe2 C21 C17 -82.4(3) . . . . ? C12 Fe2 C21 C17 75.9(3) . . . . ? C16 Fe2 C21 C17 117.6(3) . . . . ? C15 Fe2 C21 C17 159.7(3) . . . . ? C13 Fe2 C21 C17 43.8(7) . . . . ? C20 Fe2 C21 C17 -120.2(5) . . . . ? C14 Fe2 C21 C17 -168.4(5) . . . . ? C16 C12 C22 O2 -176.8(4) . . . . ? C13 C12 C22 O2 -5.2(7) . . . . ? Fe2 C12 C22 O2 -89.9(5) . . . . ? C16 C12 C22 S1 2.6(6) . . . . ? C13 C12 C22 S1 174.2(3) . . . . ? Fe2 C12 C22 S1 89.5(3) . . . . ? Ag1 S1 C22 O2 -107.8(4) . . . . ? Ag2 S1 C22 O2 14.6(4) 2_666 . . . ? Ag1 S1 C22 C12 72.8(3) . . . . ? Ag2 S1 C22 C12 -164.8(3) 2_666 . . . ? S1 Ag1 P1 C29 61.54(15) . . . . ? S2 Ag1 P1 C29 -119.94(14) . . . . ? Ag2 Ag1 P1 C29 -178.16(15) . . . . ? S1 Ag1 P1 C35 -56.92(16) . . . . ? S2 Ag1 P1 C35 121.60(15) . . . . ? Ag2 Ag1 P1 C35 63.4(2) . . . . ? S1 Ag1 P1 C23 -175.58(15) . . . . ? S2 Ag1 P1 C23 2.93(16) . . . . ? Ag2 Ag1 P1 C23 -55.3(2) . . . . ? C29 P1 C23 C24 99.3(4) . . . . ? C35 P1 C23 C24 -154.3(4) . . . . ? Ag1 P1 C23 C24 -28.8(4) . . . . ? C29 P1 C23 C28 -81.5(4) . . . . ? C35 P1 C23 C28 24.9(4) . . . . ? Ag1 P1 C23 C28 150.4(3) . . . . ? C28 C23 C24 C25 2.0(7) . . . . ? P1 C23 C24 C25 -178.7(4) . . . . ? C23 C24 C25 C26 -2.5(8) . . . . ? C24 C25 C26 C27 1.7(8) . . . . ? C25 C26 C27 C28 -0.4(8) . . . . ? C26 C27 C28 C23 0.0(7) . . . . ? C24 C23 C28 C27 -0.8(7) . . . . ? P1 C23 C28 C27 -180.0(4) . . . . ? C35 P1 C29 C30 -91.1(3) . . . . ? C23 P1 C29 C30 15.7(4) . . . . ? Ag1 P1 C29 C30 143.4(3) . . . . ? C35 P1 C29 C34 84.2(3) . . . . ? C23 P1 C29 C34 -169.0(3) . . . . ? Ag1 P1 C29 C34 -41.4(3) . . . . ? C34 C29 C30 C31 -1.3(6) . . . . ? P1 C29 C30 C31 173.9(3) . . . . ? C29 C30 C31 C32 0.3(6) . . . . ? C30 C31 C32 C33 0.6(7) . . . . ? C31 C32 C33 C34 -0.3(7) . . . . ? C32 C33 C34 C29 -0.7(6) . . . . ? C30 C29 C34 C33 1.5(6) . . . . ? P1 C29 C34 C33 -174.0(3) . . . . ? C29 P1 C35 C40 -175.9(3) . . . . ? C23 P1 C35 C40 75.1(4) . . . . ? Ag1 P1 C35 C40 -50.1(4) . . . . ? C29 P1 C35 C36 6.0(4) . . . . ? C23 P1 C35 C36 -103.1(4) . . . . ? Ag1 P1 C35 C36 131.8(3) . . . . ? C40 C35 C36 C37 -0.5(6) . . . . ? P1 C35 C36 C37 177.6(3) . . . . ? C35 C36 C37 C38 -0.5(7) . . . . ? C36 C37 C38 C39 0.8(7) . . . . ? C37 C38 C39 C40 -0.1(7) . . . . ? C36 C35 C40 C39 1.2(6) . . . . ? P1 C35 C40 C39 -177.0(3) . . . . ? C38 C39 C40 C35 -0.9(7) . . . . ? S1 Ag2 P2 C41 -92.87(14) 2_666 . . . ? S2 Ag2 P2 C41 64.59(14) . . . . ? Ag1 Ag2 P2 C41 129.22(13) . . . . ? S1 Ag2 P2 C47 19.44(15) 2_666 . . . ? S2 Ag2 P2 C47 176.90(14) . . . . ? Ag1 Ag2 P2 C47 -118.46(14) . . . . ? S1 Ag2 P2 C53 142.14(17) 2_666 . . . ? S2 Ag2 P2 C53 -60.40(18) . . . . ? Ag1 Ag2 P2 C53 4.23(18) . . . . ? C47 P2 C41 C42 -86.2(3) . . . . ? C53 P2 C41 C42 166.5(3) . . . . ? Ag2 P2 C41 C42 30.8(3) . . . . ? C47 P2 C41 C46 90.3(4) . . . . ? C53 P2 C41 C46 -17.0(4) . . . . ? Ag2 P2 C41 C46 -152.7(3) . . . . ? C46 C41 C42 C43 -0.8(6) . . . . ? P2 C41 C42 C43 175.9(3) . . . . ? C41 C42 C43 C44 -0.3(7) . . . . ? C42 C43 C44 C45 1.4(7) . . . . ? C43 C44 C45 C46 -1.3(7) . . . . ? C44 C45 C46 C41 0.2(7) . . . . ? C42 C41 C46 C45 0.8(6) . . . . ? P2 C41 C46 C45 -175.6(3) . . . . ? C41 P2 C47 C52 150.8(3) . . . . ? C53 P2 C47 C52 -99.6(3) . . . . ? Ag2 P2 C47 C52 35.3(3) . . . . ? C41 P2 C47 C48 -31.1(4) . . . . ? C53 P2 C47 C48 78.5(4) . . . . ? Ag2 P2 C47 C48 -146.6(3) . . . . ? C52 C47 C48 C49 1.6(6) . . . . ? P2 C47 C48 C49 -176.4(3) . . . . ? C47 C48 C49 C50 -1.3(6) . . . . ? C48 C49 C50 C51 0.9(7) . . . . ? C49 C50 C51 C52 -0.7(7) . . . . ? C50 C51 C52 C47 1.1(6) . . . . ? C48 C47 C52 C51 -1.5(6) . . . . ? P2 C47 C52 C51 176.6(3) . . . . ? C41 P2 C53 C54 88.4(4) . . . . ? C47 P2 C53 C54 -19.3(4) . . . . ? Ag2 P2 C53 C54 -145.4(3) . . . . ? C41 P2 C53 C58 -93.7(4) . . . . ? C47 P2 C53 C58 158.5(4) . . . . ? Ag2 P2 C53 C58 32.4(4) . . . . ? C58 C53 C54 C55 2.6(7) . . . . ? P2 C53 C54 C55 -179.5(4) . . . . ? C53 C54 C55 C56 -1.8(8) . . . . ? C54 C55 C56 C57 0.5(8) . . . . ? C55 C56 C57 C58 0.0(8) . . . . ? C56 C57 C58 C53 0.9(8) . . . . ? C54 C53 C58 C57 -2.1(7) . . . . ? P2 C53 C58 C57 179.9(4) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 28.79 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.893 _refine_diff_density_min -1.943 _refine_diff_density_rms 0.144