# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Dr Munetaka Akita' _publ_contact_author_email makita@res.titech.ac.jp loop_ _publ_author_name K.Johno Yu.Tanaka T.Koike M.Akita data_compound2a _database_code_depnum_ccdc_archive 'CCDC 823469' #TrackingRef '- Akita.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C88 H80 Fe2 P4 S2' _chemical_formula_weight 1437.22 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' Fe Fe 0.3463 0.8444 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 20.417(2) _cell_length_b 16.518(4) _cell_length_c 23.503(4) _cell_angle_alpha 90.00 _cell_angle_beta 113.439(8) _cell_angle_gamma 90.00 _cell_volume 7273(2) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description platelet _exptl_crystal_colour red _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.313 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3008 _exptl_absorpt_coefficient_mu 0.591 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8170 _exptl_absorpt_correction_T_max 1.1736 _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(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 'Rigaku RAXIS-IV Imaging Plate' _diffrn_measurement_method ?w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 53741 _diffrn_reflns_av_R_equivalents 0.1492 _diffrn_reflns_av_sigmaI/netI 0.1634 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 27.48 _reflns_number_total 16192 _reflns_number_gt 7887 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0950P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16192 _refine_ls_number_parameters 865 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1670 _refine_ls_R_factor_gt 0.0812 _refine_ls_wR_factor_ref 0.2119 _refine_ls_wR_factor_gt 0.1842 _refine_ls_goodness_of_fit_ref 0.976 _refine_ls_restrained_S_all 0.976 _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 C11 C -0.1564(3) 1.1313(3) 0.2699(3) 0.0316(12) Uani 1 1 d . . . C12 C -0.1625(3) 1.0729(3) 0.2265(3) 0.0360(13) Uani 1 1 d . . . H12 H -0.2056 1.0637 0.1930 0.043 Uiso 1 1 calc . . . C13 C -0.1015(3) 1.0281(3) 0.2348(3) 0.0404(14) Uani 1 1 d . . . H13 H -0.1010 0.9872 0.2078 0.049 Uiso 1 1 calc . . . C14 C -0.0424(3) 1.0495(3) 0.2862(3) 0.0337(13) Uani 1 1 d . . . C15 C -0.1433(3) 1.2770(4) 0.3564(3) 0.0577(19) Uani 1 1 d . . . H15 H -0.1009 1.2550 0.3900 0.069 Uiso 1 1 calc . . . C16 C -0.1473(4) 1.3035(4) 0.2976(4) 0.0546(18) Uani 1 1 d . . . H16 H -0.1082 1.3023 0.2834 0.065 Uiso 1 1 calc . . . C17 C -0.2175(3) 1.3331(4) 0.2631(3) 0.0501(17) Uani 1 1 d . . . H17 H -0.2352 1.3559 0.2211 0.060 Uiso 1 1 calc . . . C18 C -0.2567(3) 1.3250(4) 0.3012(3) 0.0475(16) Uani 1 1 d . . . H18 H -0.3064 1.3413 0.2901 0.057 Uiso 1 1 calc . . . C19 C -0.2108(4) 1.2903(4) 0.3583(3) 0.0554(18) Uani 1 1 d . . . H19 H -0.2233 1.2788 0.3936 0.066 Uiso 1 1 calc . . . C21 C 0.1413(3) 0.9260(3) 0.3353(3) 0.0325(12) Uani 1 1 d . . . C22 C 0.1527(3) 1.0083(3) 0.3360(3) 0.0357(13) Uani 1 1 d . . . H22 H 0.1981 1.0293 0.3455 0.043 Uiso 1 1 calc . . . C23 C 0.0928(3) 1.0598(3) 0.3216(3) 0.0411(14) Uani 1 1 d . . . H23 H 0.0958 1.1159 0.3222 0.049 Uiso 1 1 calc . . . C24 C 0.0305(3) 1.0191(3) 0.3069(3) 0.0362(13) Uani 1 1 d . . . C25 C 0.1554(3) 0.7842(4) 0.4105(3) 0.0393(14) Uani 1 1 d . . . H25 H 0.1290 0.8166 0.4292 0.047 Uiso 1 1 calc . . . C26 C 0.2288(3) 0.7684(4) 0.4366(3) 0.0396(14) Uani 1 1 d . . . H26 H 0.2625 0.7892 0.4766 0.048 Uiso 1 1 calc . . . C27 C 0.2470(3) 0.7173(3) 0.3968(3) 0.0403(14) Uani 1 1 d . . . H27 H 0.2944 0.6957 0.4042 0.048 Uiso 1 1 calc . . . C28 C 0.1824(3) 0.7021(3) 0.3447(3) 0.0406(14) Uani 1 1 d . . . H28 H 0.1774 0.6677 0.3092 0.049 Uiso 1 1 calc . . . C29 C 0.1262(3) 0.7439(4) 0.3528(3) 0.0404(14) Uani 1 1 d . . . H29 H 0.0757 0.7427 0.3245 0.048 Uiso 1 1 calc . . . C111 C -0.2978(3) 1.0325(4) 0.2625(3) 0.0414(14) Uani 1 1 d . . . H11C H -0.2603 0.9994 0.2592 0.050 Uiso 1 1 calc . . . H11D H -0.3298 0.9975 0.2726 0.050 Uiso 1 1 calc . . . C112 C -0.3393(3) 1.0754(4) 0.2002(3) 0.0429(15) Uani 1 1 d . . . H11A H -0.3898 1.0751 0.1919 0.051 Uiso 1 1 calc . . . H11B H -0.3328 1.0457 0.1672 0.051 Uiso 1 1 calc . . . C121 C -0.1936(3) 1.0515(4) 0.3892(3) 0.0373(14) Uani 1 1 d . . . C122 C -0.1514(4) 0.9935(4) 0.3784(3) 0.0489(16) Uani 1 1 d . . . H122 H -0.1579 0.9815 0.3378 0.059 Uiso 1 1 calc . . . C123 C -0.0993(4) 0.9527(4) 0.4271(4) 0.060(2) Uani 1 1 d . . . H123 H -0.0713 0.9138 0.4190 0.072 Uiso 1 1 calc . . . C124 C -0.0888(4) 0.9697(4) 0.4882(3) 0.0546(18) Uani 1 1 d . . . H124 H -0.0543 0.9424 0.5210 0.066 Uiso 1 1 calc . . . C125 C -0.1309(3) 1.0281(4) 0.4987(3) 0.0506(17) Uani 1 1 d . . . H125 H -0.1244 1.0405 0.5392 0.061 Uiso 1 1 calc . . . C126 C -0.1824(3) 1.0685(4) 0.4503(3) 0.0431(15) Uani 1 1 d . . . H126 H -0.2102 1.1077 0.4585 0.052 Uiso 1 1 calc . . . C131 C -0.3318(3) 1.1210(4) 0.3513(2) 0.0370(13) Uani 1 1 d . . . C132 C -0.3603(3) 1.0524(4) 0.3680(3) 0.0445(15) Uani 1 1 d . . . H132 H -0.3389 1.0022 0.3701 0.053 Uiso 1 1 calc . . . C133 C -0.4206(3) 1.0592(5) 0.3814(3) 0.0552(18) Uani 1 1 d . . . H133 H -0.4400 1.0134 0.3917 0.066 Uiso 1 1 calc . . . C134 C -0.4515(3) 1.1339(5) 0.3792(3) 0.0530(18) Uani 1 1 d . . . H134 H -0.4923 1.1383 0.3875 0.064 Uiso 1 1 calc . . . C135 C -0.4225(4) 1.2014(5) 0.3650(3) 0.059(2) Uani 1 1 d . . . H135 H -0.4426 1.2519 0.3650 0.071 Uiso 1 1 calc . . . C136 C -0.3631(3) 1.1949(4) 0.3505(3) 0.0464(16) Uani 1 1 d . . . H136 H -0.3443 1.2411 0.3400 0.056 Uiso 1 1 calc . . . C141 C -0.2993(3) 1.1914(4) 0.1267(3) 0.0458(15) Uani 1 1 d . . . C142 C -0.3547(4) 1.1670(5) 0.0708(3) 0.0594(19) Uani 1 1 d . . . H142 H -0.3959 1.1434 0.0711 0.071 Uiso 1 1 calc . . . C143 C -0.3470(5) 1.1785(6) 0.0155(3) 0.073(2) Uani 1 1 d . . . H143 H -0.3844 1.1647 -0.0216 0.087 Uiso 1 1 calc . . . C144 C -0.2863(5) 1.2092(6) 0.0143(4) 0.081(3) Uani 1 1 d . . . H144 H -0.2817 1.2141 -0.0234 0.097 Uiso 1 1 calc . . . C145 C -0.2304(5) 1.2336(5) 0.0689(4) 0.074(2) Uani 1 1 d . . . H145 H -0.1893 1.2566 0.0680 0.089 Uiso 1 1 calc . . . C146 C -0.2379(4) 1.2227(4) 0.1249(3) 0.0541(18) Uani 1 1 d . . . H146 H -0.2005 1.2370 0.1618 0.065 Uiso 1 1 calc . . . C151 C -0.3913(3) 1.2403(4) 0.1829(3) 0.0474(16) Uani 1 1 d . . . C152 C -0.4425(4) 1.2199(6) 0.2049(3) 0.069(2) Uani 1 1 d . . . H152 H -0.4385 1.1712 0.2259 0.083 Uiso 1 1 calc . . . C153 C -0.4997(4) 1.2705(8) 0.1963(4) 0.091(3) Uani 1 1 d . . . H153 H -0.5323 1.2561 0.2131 0.109 Uiso 1 1 calc . . . C154 C -0.5089(5) 1.3388(7) 0.1647(5) 0.097(4) Uani 1 1 d . . . H154 H -0.5482 1.3716 0.1585 0.117 Uiso 1 1 calc . . . C155 C -0.4594(5) 1.3609(5) 0.1412(5) 0.101(4) Uani 1 1 d . . . H155 H -0.4654 1.4090 0.1191 0.122 Uiso 1 1 calc . . . C156 C -0.4010(4) 1.3119(5) 0.1505(4) 0.069(2) Uani 1 1 d . . . H156 H -0.3678 1.3276 0.1346 0.083 Uiso 1 1 calc . . . C211 C 0.2323(3) 0.9356(4) 0.2493(3) 0.0387(14) Uani 1 1 d . . . H21C H 0.2391 0.9358 0.2107 0.046 Uiso 1 1 calc . . . H21D H 0.2021 0.9811 0.2488 0.046 Uiso 1 1 calc . . . C212 C 0.3049(3) 0.9434(4) 0.3045(3) 0.0451(15) Uani 1 1 d . . . H21A H 0.3169 1.0002 0.3131 0.054 Uiso 1 1 calc . . . H21B H 0.3417 0.9182 0.2943 0.054 Uiso 1 1 calc . . . C221 C 0.0994(3) 0.8454(4) 0.1967(3) 0.0393(14) Uani 1 1 d . . . C222 C 0.0639(4) 0.9163(4) 0.1725(3) 0.0577(18) Uani 1 1 d . . . H222 H 0.0870 0.9658 0.1846 0.069 Uiso 1 1 calc . . . C223 C -0.0072(4) 0.9136(5) 0.1293(4) 0.073(2) Uani 1 1 d . . . H223 H -0.0305 0.9619 0.1127 0.088 Uiso 1 1 calc . . . C224 C -0.0426(4) 0.8436(6) 0.1113(3) 0.070(2) Uani 1 1 d . . . H224 H -0.0888 0.8435 0.0810 0.084 Uiso 1 1 calc . . . C225 C -0.0116(4) 0.7740(6) 0.1367(4) 0.078(3) Uani 1 1 d . . . H225 H -0.0374 0.7259 0.1269 0.094 Uiso 1 1 calc . . . C226 C 0.0598(4) 0.7740(4) 0.1781(4) 0.067(2) Uani 1 1 d . . . H226 H 0.0818 0.7249 0.1938 0.080 Uiso 1 1 calc . . . C231 C 0.2293(3) 0.7680(4) 0.2208(3) 0.0426(15) Uani 1 1 d . . . C232 C 0.2819(4) 0.7134(4) 0.2572(3) 0.0497(16) Uani 1 1 d . . . H232 H 0.2952 0.7135 0.2999 0.060 Uiso 1 1 calc . . . C233 C 0.3144(4) 0.6602(4) 0.2324(4) 0.065(2) Uani 1 1 d . . . H233 H 0.3497 0.6254 0.2579 0.078 Uiso 1 1 calc . . . C234 C 0.2935(5) 0.6588(5) 0.1672(4) 0.078(3) Uani 1 1 d . . . H234 H 0.3153 0.6232 0.1494 0.093 Uiso 1 1 calc . . . C235 C 0.2408(5) 0.7104(6) 0.1304(4) 0.082(3) Uani 1 1 d . . . H235 H 0.2258 0.7081 0.0876 0.098 Uiso 1 1 calc . . . C236 C 0.2094(4) 0.7662(5) 0.1566(3) 0.067(2) Uani 1 1 d . . . H236 H 0.1751 0.8022 0.1313 0.080 Uiso 1 1 calc . . . C241 C 0.3299(3) 0.9758(3) 0.4316(3) 0.0329(13) Uani 1 1 d . . . C242 C 0.2885(3) 0.9995(4) 0.4633(3) 0.0405(14) Uani 1 1 d . . . H242 H 0.2474 0.9708 0.4581 0.049 Uiso 1 1 calc . . . C243 C 0.3081(4) 1.0657(4) 0.5024(3) 0.0515(17) Uani 1 1 d . . . H243 H 0.2784 1.0835 0.5213 0.062 Uiso 1 1 calc . . . C244 C 0.3713(4) 1.1054(4) 0.5137(3) 0.0571(18) Uani 1 1 d . . . H244 H 0.3847 1.1486 0.5414 0.069 Uiso 1 1 calc . . . C245 C 0.4153(3) 1.0818(4) 0.4844(3) 0.0483(16) Uani 1 1 d . . . H245 H 0.4576 1.1092 0.4914 0.058 Uiso 1 1 calc . . . C246 C 0.3943(3) 1.0161(4) 0.4443(3) 0.0430(15) Uani 1 1 d . . . H246 H 0.4240 0.9984 0.4254 0.052 Uiso 1 1 calc . . . C251 C 0.3824(3) 0.8302(3) 0.4075(3) 0.0336(13) Uani 1 1 d . . . C252 C 0.4047(3) 0.8075(4) 0.4688(3) 0.0394(14) Uani 1 1 d . . . H252 H 0.3817 0.8289 0.4925 0.047 Uiso 1 1 calc . . . C253 C 0.4613(3) 0.7528(4) 0.4964(3) 0.0479(16) Uani 1 1 d . . . H253 H 0.4749 0.7369 0.5375 0.057 Uiso 1 1 calc . . . C254 C 0.4965(3) 0.7232(4) 0.4611(4) 0.0515(18) Uani 1 1 d . . . H254 H 0.5346 0.6878 0.4788 0.062 Uiso 1 1 calc . . . C255 C 0.4755(4) 0.7457(4) 0.4000(4) 0.0525(18) Uani 1 1 d . . . H255 H 0.4992 0.7252 0.3765 0.063 Uiso 1 1 calc . . . C256 C 0.4189(3) 0.7989(4) 0.3734(3) 0.0446(15) Uani 1 1 d . . . H256 H 0.4051 0.8140 0.3321 0.054 Uiso 1 1 calc . . . C311 C -0.5542(6) 1.1839(8) 0.0332(6) 0.100(3) Uani 1 1 d . . . H311 H -0.5413 1.2301 0.0577 0.120 Uiso 1 1 calc . . . C312 C -0.5519(7) 1.1855(9) -0.0215(6) 0.119(4) Uani 1 1 d . . . H312 H -0.5414 1.2337 -0.0364 0.142 Uiso 1 1 calc . . . C313 C -0.5644(10) 1.1184(13) -0.0565(7) 0.163(6) Uani 1 1 d . . . H313 H -0.5540 1.1150 -0.0915 0.195 Uiso 1 1 calc . . . C314 C -0.5936(16) 1.0558(12) -0.0371(9) 0.254(14) Uani 1 1 d . . . H314 H -0.6147 1.0140 -0.0649 0.305 Uiso 1 1 calc . . . C315 C -0.5935(10) 1.0508(9) 0.0208(11) 0.192(8) Uani 1 1 d . . . H315 H -0.6058 1.0035 0.0355 0.231 Uiso 1 1 calc . . . C316 C -0.5744(7) 1.1183(10) 0.0550(6) 0.123(4) Uani 1 1 d . . . H316 H -0.5753 1.1194 0.0943 0.147 Uiso 1 1 calc . . . C321 C -0.1855(8) 1.0309(11) 0.0284(6) 0.127(4) Uani 1 1 d . . . H321 H -0.2036 1.0471 0.0571 0.152 Uiso 1 1 calc . . . C322 C -0.2037(7) 0.9552(10) -0.0013(8) 0.132(5) Uani 1 1 d . . . H322 H -0.2330 0.9194 0.0082 0.159 Uiso 1 1 calc . . . C323 C -0.1771(12) 0.9361(9) -0.0440(7) 0.169(7) Uani 1 1 d . . . H323 H -0.1892 0.8870 -0.0648 0.203 Uiso 1 1 calc . . . C324 C -0.1346(13) 0.9858(10) -0.0564(8) 0.205(10) Uani 1 1 d . . . H324 H -0.1163 0.9704 -0.0852 0.246 Uiso 1 1 calc . . . C325 C -0.1171(7) 1.0571(9) -0.0293(6) 0.125(4) Uani 1 1 d . . . H325 H -0.0881 1.0918 -0.0402 0.150 Uiso 1 1 calc . . . C326 C -0.1406(7) 1.0798(8) 0.0139(7) 0.118(4) Uani 1 1 d . . . H326 H -0.1263 1.1292 0.0341 0.142 Uiso 1 1 calc . . . C331 C -0.5551(12) 1.0151(11) 0.2272(9) 0.158(7) Uani 1 1 d . . . H331 H -0.5303 1.0621 0.2450 0.190 Uiso 1 1 calc . . . C332 C -0.5263(9) 0.9409(14) 0.2451(8) 0.168(7) Uani 1 1 d . . . H332 H -0.4802 0.9382 0.2756 0.202 Uiso 1 1 calc . . . C333 C -0.5582(8) 0.8738(11) 0.2231(6) 0.143(5) Uani 1 1 d . . . H333 H -0.5353 0.8252 0.2390 0.171 Uiso 1 1 calc . . . C334 C -0.6241(7) 0.8727(10) 0.1773(7) 0.122(4) Uani 1 1 d . . . H334 H -0.6477 0.8239 0.1633 0.147 Uiso 1 1 calc . . . C335 C -0.6549(7) 0.9432(13) 0.1522(5) 0.126(5) Uani 1 1 d . . . H335 H -0.6962 0.9416 0.1161 0.151 Uiso 1 1 calc . . . C336 C -0.6287(11) 1.0179(13) 0.1773(8) 0.157(6) Uani 1 1 d . . . H336 H -0.6544 1.0656 0.1643 0.188 Uiso 1 1 calc . . . Fe1 Fe -0.22154(4) 1.21002(5) 0.28630(4) 0.0340(2) Uani 1 1 d . . . Fe2 Fe 0.20192(4) 0.82697(5) 0.35101(4) 0.02990(19) Uani 1 1 d . . . P1 P -0.25839(8) 1.10868(9) 0.32447(7) 0.0344(3) Uani 1 1 d . . . P2 P -0.30938(8) 1.18086(10) 0.20052(7) 0.0359(3) Uani 1 1 d . . . P3 P 0.18954(8) 0.84104(9) 0.25635(7) 0.0350(3) Uani 1 1 d . . . P4 P 0.30147(7) 0.89375(9) 0.37489(7) 0.0316(3) Uani 1 1 d . . . S1 S -0.06663(8) 1.12706(9) 0.32328(7) 0.0387(4) Uani 1 1 d . . . S2 S 0.04881(7) 0.91552(9) 0.31355(7) 0.0358(3) 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 C11 0.028(3) 0.026(3) 0.041(3) 0.004(2) 0.014(2) 0.004(2) C12 0.027(3) 0.032(3) 0.048(4) 0.001(3) 0.014(3) 0.000(3) C13 0.036(3) 0.026(3) 0.067(4) -0.006(3) 0.029(3) -0.002(3) C14 0.029(3) 0.026(3) 0.050(4) -0.002(2) 0.021(3) 0.000(2) C15 0.037(4) 0.051(4) 0.068(5) -0.021(4) 0.003(3) -0.005(3) C16 0.048(4) 0.031(4) 0.087(6) -0.018(3) 0.029(4) -0.011(3) C17 0.045(4) 0.022(3) 0.083(5) -0.003(3) 0.024(3) 0.000(3) C18 0.036(3) 0.027(3) 0.079(5) -0.018(3) 0.022(3) 0.000(3) C19 0.062(5) 0.043(4) 0.061(5) -0.024(3) 0.024(4) -0.009(4) C21 0.025(3) 0.033(3) 0.042(3) 0.000(2) 0.015(2) 0.000(2) C22 0.029(3) 0.025(3) 0.053(4) 0.003(3) 0.017(3) 0.000(2) C23 0.031(3) 0.027(3) 0.067(4) -0.004(3) 0.022(3) -0.001(3) C24 0.031(3) 0.031(3) 0.048(4) 0.002(3) 0.017(3) 0.004(3) C25 0.042(3) 0.034(3) 0.052(4) 0.006(3) 0.030(3) -0.001(3) C26 0.043(3) 0.033(3) 0.043(4) 0.006(3) 0.017(3) -0.005(3) C27 0.038(3) 0.022(3) 0.062(4) 0.015(3) 0.022(3) 0.009(3) C28 0.051(4) 0.016(3) 0.061(4) 0.000(3) 0.030(3) -0.005(3) C29 0.040(3) 0.037(3) 0.046(4) 0.004(3) 0.019(3) -0.006(3) C111 0.044(4) 0.033(3) 0.051(4) 0.005(3) 0.023(3) 0.000(3) C112 0.044(4) 0.038(3) 0.043(4) -0.007(3) 0.014(3) -0.003(3) C121 0.028(3) 0.038(3) 0.050(4) 0.006(3) 0.019(3) 0.004(3) C122 0.056(4) 0.038(4) 0.060(4) 0.009(3) 0.031(3) 0.016(3) C123 0.062(5) 0.049(4) 0.074(5) 0.018(4) 0.032(4) 0.033(4) C124 0.044(4) 0.048(4) 0.068(5) 0.015(3) 0.018(3) 0.012(3) C125 0.042(4) 0.058(4) 0.044(4) 0.000(3) 0.008(3) 0.004(3) C126 0.038(3) 0.045(4) 0.050(4) -0.002(3) 0.021(3) 0.002(3) C131 0.034(3) 0.044(4) 0.031(3) 0.005(3) 0.011(2) 0.009(3) C132 0.038(3) 0.048(4) 0.052(4) 0.003(3) 0.022(3) 0.006(3) C133 0.043(4) 0.068(5) 0.059(4) 0.009(4) 0.024(3) 0.001(4) C134 0.038(4) 0.076(5) 0.045(4) 0.010(3) 0.017(3) 0.017(4) C135 0.065(5) 0.059(5) 0.063(5) 0.022(4) 0.037(4) 0.030(4) C136 0.043(4) 0.043(4) 0.060(4) 0.005(3) 0.027(3) 0.012(3) C141 0.042(4) 0.038(4) 0.056(4) 0.006(3) 0.018(3) 0.009(3) C142 0.057(4) 0.077(5) 0.046(4) 0.006(4) 0.021(3) 0.011(4) C143 0.082(6) 0.085(6) 0.049(5) 0.009(4) 0.024(4) 0.010(5) C144 0.100(7) 0.098(7) 0.057(5) 0.025(5) 0.043(5) 0.031(6) C145 0.082(6) 0.075(6) 0.086(6) 0.016(5) 0.055(5) 0.002(5) C146 0.058(4) 0.050(4) 0.061(5) 0.009(3) 0.031(4) 0.011(4) C151 0.035(3) 0.053(4) 0.049(4) -0.012(3) 0.012(3) 0.006(3) C152 0.037(4) 0.111(7) 0.054(5) -0.008(4) 0.012(3) 0.015(4) C153 0.046(5) 0.173(11) 0.055(5) -0.016(6) 0.021(4) 0.028(6) C154 0.050(5) 0.111(9) 0.100(8) -0.049(7) -0.002(5) 0.033(6) C155 0.062(6) 0.049(5) 0.152(10) -0.026(5) -0.002(6) 0.016(5) C156 0.043(4) 0.048(5) 0.106(7) 0.001(4) 0.018(4) 0.006(4) C211 0.044(3) 0.035(3) 0.041(3) 0.003(3) 0.020(3) 0.004(3) C212 0.037(3) 0.049(4) 0.057(4) 0.008(3) 0.027(3) -0.001(3) C221 0.050(4) 0.034(3) 0.036(3) -0.005(3) 0.020(3) -0.005(3) C222 0.055(4) 0.043(4) 0.065(5) 0.006(3) 0.013(4) -0.004(3) C223 0.047(4) 0.061(5) 0.087(6) 0.013(4) 0.000(4) -0.001(4) C224 0.052(4) 0.088(6) 0.049(5) 0.009(4) -0.004(3) -0.006(5) C225 0.059(5) 0.082(6) 0.065(5) -0.005(4) -0.007(4) -0.020(5) C226 0.064(5) 0.041(4) 0.069(5) 0.000(4) 0.000(4) -0.001(4) C231 0.053(4) 0.035(3) 0.045(4) 0.000(3) 0.025(3) 0.006(3) C232 0.054(4) 0.050(4) 0.052(4) -0.002(3) 0.027(3) 0.009(3) C233 0.086(6) 0.040(4) 0.084(6) 0.011(4) 0.051(5) 0.031(4) C234 0.099(7) 0.076(6) 0.075(6) 0.007(4) 0.052(5) 0.041(5) C235 0.108(7) 0.091(7) 0.069(6) 0.003(5) 0.058(5) 0.029(6) C236 0.083(6) 0.068(5) 0.060(5) 0.006(4) 0.038(4) 0.020(4) C241 0.032(3) 0.019(3) 0.049(4) 0.006(2) 0.017(3) 0.005(2) C242 0.040(3) 0.035(3) 0.047(4) 0.001(3) 0.018(3) -0.002(3) C243 0.058(4) 0.048(4) 0.045(4) -0.010(3) 0.017(3) 0.007(4) C244 0.071(5) 0.027(3) 0.063(5) -0.003(3) 0.016(4) 0.002(3) C245 0.044(4) 0.031(3) 0.063(4) 0.002(3) 0.013(3) -0.008(3) C246 0.039(3) 0.028(3) 0.060(4) -0.005(3) 0.018(3) -0.005(3) C251 0.029(3) 0.020(3) 0.054(4) -0.003(2) 0.019(3) -0.001(2) C252 0.029(3) 0.039(4) 0.049(4) -0.002(3) 0.015(3) 0.002(3) C253 0.037(3) 0.028(3) 0.069(5) 0.002(3) 0.012(3) 0.003(3) C254 0.029(3) 0.029(3) 0.090(6) -0.006(3) 0.017(3) 0.001(3) C255 0.044(4) 0.041(4) 0.083(5) -0.011(4) 0.036(4) 0.002(3) C256 0.037(3) 0.044(4) 0.058(4) 0.000(3) 0.024(3) 0.003(3) C311 0.085(7) 0.107(9) 0.108(9) -0.032(7) 0.038(6) -0.008(6) C312 0.153(12) 0.112(10) 0.093(9) 0.007(8) 0.050(8) 0.022(8) C313 0.232(19) 0.144(16) 0.114(12) 0.020(11) 0.071(12) 0.035(14) C314 0.50(4) 0.135(17) 0.107(13) -0.050(12) 0.100(19) -0.03(2) C315 0.24(2) 0.098(12) 0.209(19) -0.042(13) 0.062(16) -0.056(12) C316 0.125(10) 0.140(12) 0.127(10) -0.028(9) 0.076(8) -0.021(9) C321 0.126(12) 0.115(12) 0.128(11) 0.020(9) 0.040(9) 0.044(9) C322 0.121(10) 0.114(11) 0.142(12) 0.068(10) 0.031(9) 0.026(9) C323 0.30(2) 0.096(11) 0.125(12) -0.010(9) 0.101(14) -0.015(12) C324 0.42(3) 0.078(10) 0.206(17) -0.024(11) 0.22(2) -0.026(14) C325 0.159(12) 0.101(10) 0.114(10) 0.000(8) 0.054(9) 0.003(9) C326 0.103(9) 0.113(10) 0.115(10) -0.034(8) 0.017(7) -0.002(8) C331 0.22(2) 0.114(12) 0.158(15) -0.049(11) 0.092(15) -0.067(13) C332 0.124(12) 0.177(18) 0.169(15) -0.058(15) 0.022(10) -0.061(14) C333 0.113(11) 0.203(18) 0.106(10) -0.010(10) 0.036(9) -0.001(11) C334 0.084(8) 0.154(13) 0.122(11) -0.003(9) 0.035(8) 0.001(9) C335 0.111(10) 0.191(17) 0.070(8) -0.008(10) 0.029(7) 0.024(11) C336 0.187(18) 0.203(19) 0.109(12) 0.018(12) 0.089(12) 0.027(15) Fe1 0.0287(4) 0.0254(4) 0.0467(5) -0.0043(4) 0.0138(4) 0.0008(4) Fe2 0.0288(4) 0.0229(4) 0.0404(5) 0.0011(3) 0.0163(3) 0.0005(3) P1 0.0309(8) 0.0300(8) 0.0441(9) 0.0007(7) 0.0171(7) 0.0042(7) P2 0.0292(7) 0.0332(8) 0.0438(9) 0.0001(7) 0.0132(6) 0.0019(7) P3 0.0375(8) 0.0293(8) 0.0420(9) -0.0001(6) 0.0197(7) 0.0029(7) P4 0.0292(7) 0.0267(7) 0.0425(9) 0.0019(6) 0.0180(6) 0.0009(6) S1 0.0293(7) 0.0354(8) 0.0500(9) -0.0044(7) 0.0143(7) 0.0029(7) S2 0.0291(7) 0.0279(7) 0.0524(9) 0.0019(6) 0.0181(6) 0.0016(6) _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 C11 C12 1.371(8) . ? C11 S1 1.764(5) . ? C11 Fe1 2.004(5) . ? C12 C13 1.395(8) . ? C13 C14 1.371(8) . ? C14 C24 1.459(7) . ? C14 S1 1.729(5) . ? C15 C19 1.414(9) . ? C15 C16 1.419(10) . ? C15 Fe1 2.097(6) . ? C16 C17 1.423(9) . ? C16 Fe1 2.105(6) . ? C17 C18 1.425(9) . ? C17 Fe1 2.115(6) . ? C18 C19 1.417(10) . ? C18 Fe1 2.107(6) . ? C19 Fe1 2.092(6) . ? C21 C22 1.378(7) . ? C21 S2 1.758(5) . ? C21 Fe2 1.995(6) . ? C22 C23 1.416(8) . ? C23 C24 1.356(8) . ? C24 S2 1.744(6) . ? C25 C26 1.400(8) . ? C25 C29 1.412(8) . ? C25 Fe2 2.100(5) . ? C26 C27 1.414(8) . ? C26 Fe2 2.098(6) . ? C27 C28 1.422(8) . ? C27 Fe2 2.121(5) . ? C28 C29 1.416(8) . ? C28 Fe2 2.096(5) . ? C29 Fe2 2.080(6) . ? C111 C112 1.540(8) . ? C111 P1 1.849(6) . ? C112 P2 1.845(6) . ? C121 C122 1.378(8) . ? C121 C126 1.390(8) . ? C121 P1 1.831(6) . ? C122 C123 1.389(9) . ? C123 C124 1.392(10) . ? C124 C125 1.378(9) . ? C125 C126 1.376(8) . ? C131 C136 1.374(8) . ? C131 C132 1.398(8) . ? C131 P1 1.855(6) . ? C132 C133 1.391(8) . ? C133 C134 1.377(10) . ? C134 C135 1.366(10) . ? C135 C136 1.389(8) . ? C141 C146 1.372(9) . ? C141 C142 1.410(9) . ? C141 P2 1.834(7) . ? C142 C143 1.383(9) . ? C143 C144 1.350(12) . ? C144 C145 1.396(12) . ? C145 C146 1.395(10) . ? C151 C156 1.378(10) . ? C151 C152 1.380(9) . ? C151 P2 1.839(6) . ? C152 C153 1.385(12) . ? C153 C154 1.323(15) . ? C154 C155 1.379(15) . ? C155 C156 1.386(12) . ? C211 C212 1.540(9) . ? C211 P3 1.828(6) . ? C212 P4 1.872(6) . ? C221 C222 1.375(9) . ? C221 C226 1.399(9) . ? C221 P3 1.818(6) . ? C222 C223 1.403(9) . ? C223 C224 1.340(11) . ? C224 C225 1.333(11) . ? C225 C226 1.393(10) . ? C231 C236 1.398(9) . ? C231 C232 1.402(8) . ? C231 P3 1.830(6) . ? C232 C233 1.364(9) . ? C233 C234 1.418(11) . ? C234 C235 1.376(11) . ? C235 C236 1.398(10) . ? C241 C242 1.386(8) . ? C241 C246 1.396(8) . ? C241 P4 1.827(6) . ? C242 C243 1.382(9) . ? C243 C244 1.375(10) . ? C244 C245 1.388(9) . ? C245 C246 1.389(8) . ? C251 C252 1.378(8) . ? C251 C256 1.394(8) . ? C251 P4 1.847(6) . ? C252 C253 1.406(8) . ? C253 C254 1.384(9) . ? C254 C255 1.377(10) . ? C255 C256 1.386(9) . ? C311 C312 1.305(14) . ? C311 C316 1.334(16) . ? C312 C313 1.342(19) . ? C313 C314 1.36(2) . ? C314 C315 1.36(2) . ? C315 C316 1.339(18) . ? C321 C326 1.362(18) . ? C321 C322 1.406(19) . ? C322 C323 1.355(19) . ? C323 C324 1.31(2) . ? C324 C325 1.319(18) . ? C325 C326 1.339(16) . ? C331 C332 1.35(2) . ? C331 C336 1.49(2) . ? C332 C333 1.28(2) . ? C333 C334 1.347(17) . ? C334 C335 1.343(18) . ? C335 C336 1.38(2) . ? Fe1 P2 2.1532(18) . ? Fe1 P1 2.1703(17) . ? Fe2 P3 2.1495(17) . ? Fe2 P4 2.1808(16) . ? 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 C12 C11 S1 105.2(4) . . ? C12 C11 Fe1 136.7(4) . . ? S1 C11 Fe1 118.0(3) . . ? C11 C12 C13 117.2(5) . . ? C14 C13 C12 114.2(5) . . ? C13 C14 C24 129.0(5) . . ? C13 C14 S1 107.9(4) . . ? C24 C14 S1 123.0(4) . . ? C19 C15 C16 107.6(6) . . ? C19 C15 Fe1 70.1(4) . . ? C16 C15 Fe1 70.6(4) . . ? C15 C16 C17 108.5(6) . . ? C15 C16 Fe1 69.9(4) . . ? C17 C16 Fe1 70.7(4) . . ? C16 C17 C18 107.4(6) . . ? C16 C17 Fe1 69.9(4) . . ? C18 C17 Fe1 70.0(4) . . ? C19 C18 C17 107.9(6) . . ? C19 C18 Fe1 69.7(4) . . ? C17 C18 Fe1 70.6(3) . . ? C15 C19 C18 108.6(6) . . ? C15 C19 Fe1 70.4(4) . . ? C18 C19 Fe1 70.9(4) . . ? C22 C21 S2 104.9(4) . . ? C22 C21 Fe2 135.8(4) . . ? S2 C21 Fe2 119.2(3) . . ? C21 C22 C23 117.6(5) . . ? C24 C23 C22 113.4(5) . . ? C23 C24 C14 130.0(5) . . ? C23 C24 S2 108.5(4) . . ? C14 C24 S2 121.5(4) . . ? C26 C25 C29 107.6(5) . . ? C26 C25 Fe2 70.4(3) . . ? C29 C25 Fe2 69.5(3) . . ? C25 C26 C27 109.8(5) . . ? C25 C26 Fe2 70.6(3) . . ? C27 C26 Fe2 71.3(3) . . ? C26 C27 C28 106.1(5) . . ? C26 C27 Fe2 69.6(3) . . ? C28 C27 Fe2 69.4(3) . . ? C29 C28 C27 108.7(5) . . ? C29 C28 Fe2 69.6(3) . . ? C27 C28 Fe2 71.2(3) . . ? C25 C29 C28 107.7(5) . . ? C25 C29 Fe2 71.0(3) . . ? C28 C29 Fe2 70.8(3) . . ? C112 C111 P1 109.8(4) . . ? C111 C112 P2 112.0(4) . . ? C122 C121 C126 118.2(6) . . ? C122 C121 P1 120.3(5) . . ? C126 C121 P1 121.4(4) . . ? C121 C122 C123 121.1(6) . . ? C122 C123 C124 120.3(6) . . ? C125 C124 C123 118.4(6) . . ? C126 C125 C124 121.1(6) . . ? C125 C126 C121 120.9(6) . . ? C136 C131 C132 118.8(5) . . ? C136 C131 P1 121.7(5) . . ? C132 C131 P1 119.3(4) . . ? C133 C132 C131 120.1(6) . . ? C134 C133 C132 119.9(6) . . ? C135 C134 C133 120.2(6) . . ? C134 C135 C136 120.2(6) . . ? C131 C136 C135 120.7(6) . . ? C146 C141 C142 118.8(6) . . ? C146 C141 P2 120.9(5) . . ? C142 C141 P2 120.3(5) . . ? C143 C142 C141 119.3(7) . . ? C144 C143 C142 121.3(8) . . ? C143 C144 C145 120.7(7) . . ? C146 C145 C144 118.3(8) . . ? C141 C146 C145 121.5(7) . . ? C156 C151 C152 117.0(7) . . ? C156 C151 P2 120.0(5) . . ? C152 C151 P2 122.8(6) . . ? C151 C152 C153 121.2(9) . . ? C154 C153 C152 121.3(9) . . ? C153 C154 C155 119.2(9) . . ? C154 C155 C156 120.3(10) . . ? C151 C156 C155 120.8(9) . . ? C212 C211 P3 109.2(4) . . ? C211 C212 P4 110.3(4) . . ? C222 C221 C226 116.4(6) . . ? C222 C221 P3 124.0(5) . . ? C226 C221 P3 119.3(5) . . ? C221 C222 C223 119.8(7) . . ? C224 C223 C222 121.8(7) . . ? C225 C224 C223 120.2(7) . . ? C224 C225 C226 119.3(7) . . ? C225 C226 C221 122.2(7) . . ? C236 C231 C232 117.8(6) . . ? C236 C231 P3 121.0(5) . . ? C232 C231 P3 121.2(5) . . ? C233 C232 C231 122.7(6) . . ? C232 C233 C234 118.9(7) . . ? C235 C234 C233 119.5(6) . . ? C234 C235 C236 120.9(7) . . ? C235 C236 C231 120.1(7) . . ? C242 C241 C246 118.3(5) . . ? C242 C241 P4 121.1(4) . . ? C246 C241 P4 120.6(4) . . ? C243 C242 C241 120.3(6) . . ? C244 C243 C242 120.5(6) . . ? C243 C244 C245 120.8(6) . . ? C244 C245 C246 118.1(6) . . ? C245 C246 C241 121.8(6) . . ? C252 C251 C256 118.0(5) . . ? C252 C251 P4 117.3(4) . . ? C256 C251 P4 124.5(5) . . ? C251 C252 C253 121.8(5) . . ? C254 C253 C252 118.5(6) . . ? C255 C254 C253 120.6(6) . . ? C254 C255 C256 120.0(6) . . ? C255 C256 C251 121.1(6) . . ? C312 C311 C316 122.3(12) . . ? C311 C312 C313 120.9(14) . . ? C312 C313 C314 115.1(16) . . ? C313 C314 C315 123.7(17) . . ? C316 C315 C314 115.8(17) . . ? C311 C316 C315 120.3(14) . . ? C326 C321 C322 118.4(14) . . ? C323 C322 C321 118.0(14) . . ? C324 C323 C322 121.0(15) . . ? C323 C324 C325 122.0(15) . . ? C324 C325 C326 120.4(14) . . ? C325 C326 C321 120.2(13) . . ? C332 C331 C336 116.7(15) . . ? C333 C332 C331 124.7(17) . . ? C332 C333 C334 121.2(18) . . ? C335 C334 C333 118.9(15) . . ? C334 C335 C336 123.6(14) . . ? C335 C336 C331 114.0(16) . . ? C11 Fe1 C19 134.7(3) . . ? C11 Fe1 C15 97.9(3) . . ? C19 Fe1 C15 39.5(3) . . ? C11 Fe1 C16 90.1(2) . . ? C19 Fe1 C16 66.0(3) . . ? C15 Fe1 C16 39.5(3) . . ? C11 Fe1 C18 155.8(2) . . ? C19 Fe1 C18 39.4(3) . . ? C15 Fe1 C18 66.3(3) . . ? C16 Fe1 C18 66.0(2) . . ? C11 Fe1 C17 118.5(2) . . ? C19 Fe1 C17 66.2(3) . . ? C15 Fe1 C17 66.4(3) . . ? C16 Fe1 C17 39.4(3) . . ? C18 Fe1 C17 39.4(2) . . ? C11 Fe1 P2 92.51(17) . . ? C19 Fe1 P2 132.8(2) . . ? C15 Fe1 P2 160.8(2) . . ? C16 Fe1 P2 124.9(2) . . ? C18 Fe1 P2 98.35(19) . . ? C17 Fe1 P2 94.4(2) . . ? C11 Fe1 P1 86.84(16) . . ? C19 Fe1 P1 95.6(2) . . ? C15 Fe1 P1 111.3(2) . . ? C16 Fe1 P1 149.8(2) . . ? C18 Fe1 P1 115.43(19) . . ? C17 Fe1 P1 154.65(19) . . ? P2 Fe1 P1 85.29(7) . . ? C21 Fe2 C29 97.7(2) . . ? C21 Fe2 C28 135.0(2) . . ? C29 Fe2 C28 39.6(2) . . ? C21 Fe2 C26 117.5(2) . . ? C29 Fe2 C26 65.8(2) . . ? C28 Fe2 C26 65.4(2) . . ? C21 Fe2 C25 89.3(2) . . ? C29 Fe2 C25 39.5(2) . . ? C28 Fe2 C25 65.9(2) . . ? C26 Fe2 C25 39.0(2) . . ? C21 Fe2 C27 155.0(2) . . ? C29 Fe2 C27 66.6(2) . . ? C28 Fe2 C27 39.4(2) . . ? C26 Fe2 C27 39.2(2) . . ? C25 Fe2 C27 66.1(2) . . ? C21 Fe2 P3 84.85(16) . . ? C29 Fe2 P3 108.07(17) . . ? C28 Fe2 P3 95.29(17) . . ? C26 Fe2 P3 156.93(18) . . ? C25 Fe2 P3 145.81(18) . . ? C27 Fe2 P3 117.79(18) . . ? C21 Fe2 P4 94.52(16) . . ? C29 Fe2 P4 162.30(17) . . ? C28 Fe2 P4 130.40(18) . . ? C26 Fe2 P4 97.16(17) . . ? C25 Fe2 P4 128.37(18) . . ? C27 Fe2 P4 97.44(17) . . ? P3 Fe2 P4 85.72(6) . . ? C121 P1 C111 104.4(3) . . ? C121 P1 C131 100.9(2) . . ? C111 P1 C131 100.7(3) . . ? C121 P1 Fe1 119.09(19) . . ? C111 P1 Fe1 108.20(19) . . ? C131 P1 Fe1 121.1(2) . . ? C141 P2 C151 99.8(3) . . ? C141 P2 C112 104.4(3) . . ? C151 P2 C112 103.5(3) . . ? C141 P2 Fe1 119.9(2) . . ? C151 P2 Fe1 115.8(2) . . ? C112 P2 Fe1 111.5(2) . . ? C221 P3 C211 105.6(3) . . ? C221 P3 C231 99.9(3) . . ? C211 P3 C231 101.9(3) . . ? C221 P3 Fe2 117.92(19) . . ? C211 P3 Fe2 108.83(19) . . ? C231 P3 Fe2 120.7(2) . . ? C241 P4 C251 98.4(3) . . ? C241 P4 C212 101.9(3) . . ? C251 P4 C212 105.9(3) . . ? C241 P4 Fe2 123.81(18) . . ? C251 P4 Fe2 114.06(18) . . ? C212 P4 Fe2 110.7(2) . . ? C14 S1 C11 95.4(3) . . ? C24 S2 C21 95.6(3) . . ? _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.971 _refine_diff_density_max 0.813 _refine_diff_density_min -0.616 _refine_diff_density_rms 0.094