[Fe2(m-O2CArTol)2(O2CArTol)2(2-MeS(O)py)2] (5) data_021204m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C108 H92 Cl2 Fe2 N2 O10 S2' _chemical_formula_weight 1824.56 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.3481(13) _cell_length_b 13.2842(13) _cell_length_c 14.8486(16) _cell_angle_alpha 107.009(2) _cell_angle_beta 103.260(2) _cell_angle_gamma 95.274(3) _cell_volume 2233.7(4) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 620 _cell_measurement_theta_min 2.54 _cell_measurement_theta_max 15.63 _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.356 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 952 _exptl_absorpt_coefficient_mu 0.495 _exptl_absorpt_correction_type None _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18030 _diffrn_reflns_av_R_equivalents 0.1548 _diffrn_reflns_av_sigmaI/netI 0.3537 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 26.02 _reflns_number_total 8699 _reflns_number_gt 2703 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^+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 8699 _refine_ls_number_parameters 572 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2386 _refine_ls_R_factor_gt 0.0744 _refine_ls_wR_factor_ref 0.1509 _refine_ls_wR_factor_gt 0.0999 _refine_ls_goodness_of_fit_ref 0.769 _refine_ls_restrained_S_all 0.769 _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 Fe1 Fe 0.69337(9) 0.52836(8) 0.53664(8) 0.0250(3) Uani 1 1 d . . . N1 N 0.7444(4) 0.4226(4) 0.4191(4) 0.0236(15) Uani 1 1 d . . . O1 O 0.7981(4) 0.4366(4) 0.6163(3) 0.0414(15) Uani 1 1 d . . . O2 O 0.5681(4) 0.4260(4) 0.5362(4) 0.0403(15) Uani 1 1 d . . . O3 O 0.6033(4) 0.6007(4) 0.4448(3) 0.0326(14) Uani 1 1 d . . . O4 O 0.8507(4) 0.6378(4) 0.5790(3) 0.0285(13) Uani 1 1 d . . . O5 O 0.7274(4) 0.6837(4) 0.6621(3) 0.0311(13) Uani 1 1 d . . . S1 S 0.85942(17) 0.35777(16) 0.56135(15) 0.0343(6) Uani 1 1 d . . . C1 C 0.8196(6) 0.3593(6) 0.4354(5) 0.030(2) Uani 1 1 d . . . C2 C 0.8636(6) 0.2960(6) 0.3679(6) 0.034(2) Uani 1 1 d . . . H2A H 0.9164 0.2523 0.3846 0.041 Uiso 1 1 calc R . . C3 C 0.8273(6) 0.2989(6) 0.2741(6) 0.043(2) Uani 1 1 d . . . H3A H 0.8554 0.2573 0.2235 0.052 Uiso 1 1 calc R . . C4 C 0.7506(6) 0.3621(6) 0.2547(6) 0.041(2) Uani 1 1 d . . . H4A H 0.7246 0.3645 0.1901 0.049 Uiso 1 1 calc R . . C5 C 0.7110(6) 0.4218(6) 0.3276(5) 0.036(2) Uani 1 1 d . . . H5A H 0.6569 0.4648 0.3120 0.043 Uiso 1 1 calc R . . C6 C 1.0026(6) 0.4210(6) 0.5930(6) 0.046(2) Uani 1 1 d . . . H6A H 1.0391 0.4283 0.6611 0.070 Uiso 1 1 calc R . . H6B H 1.0053 0.4918 0.5852 0.070 Uiso 1 1 calc R . . H6C H 1.0424 0.3775 0.5501 0.070 Uiso 1 1 calc R . . C7 C 0.4980(7) 0.3865(6) 0.5691(5) 0.0270(19) Uani 1 1 d . . . C8 C 0.5313(5) 0.3126(6) 0.6273(5) 0.0276(19) Uani 1 1 d . . . C9 C 0.5511(6) 0.2112(6) 0.5816(6) 0.030(2) Uani 1 1 d . . . C10 C 0.5626(6) 0.1393(6) 0.6335(6) 0.038(2) Uani 1 1 d . . . H10A H 0.5757 0.0699 0.6025 0.045 Uiso 1 1 calc R . . C11 C 0.5555(6) 0.1659(7) 0.7285(6) 0.050(3) Uani 1 1 d . . . H11A H 0.5579 0.1137 0.7608 0.060 Uiso 1 1 calc R . . C12 C 0.5447(6) 0.2710(6) 0.7775(6) 0.039(2) Uani 1 1 d . . . H12A H 0.5458 0.2919 0.8447 0.047 Uiso 1 1 calc R . . C13 C 0.5326(5) 0.3428(6) 0.7273(5) 0.0261(19) Uani 1 1 d . . . C14 C 0.5666(6) 0.1749(5) 0.4817(6) 0.0280(19) Uani 1 1 d . . . C15 C 0.5008(6) 0.1942(5) 0.4018(5) 0.029(2) Uani 1 1 d . . . H15A H 0.4417 0.2342 0.4099 0.035 Uiso 1 1 calc R . . C16 C 0.5192(6) 0.1566(6) 0.3106(6) 0.040(2) Uani 1 1 d . . . H16A H 0.4721 0.1713 0.2573 0.048 Uiso 1 1 calc R . . C17 C 0.6037(7) 0.0984(6) 0.2942(7) 0.041(2) Uani 1 1 d . . . C18 C 0.6695(6) 0.0775(6) 0.3725(6) 0.045(2) Uani 1 1 d . . . H18A H 0.7279 0.0368 0.3637 0.054 Uiso 1 1 calc R . . C19 C 0.6513(6) 0.1157(6) 0.4647(6) 0.038(2) Uani 1 1 d . . . H19A H 0.6983 0.1007 0.5178 0.046 Uiso 1 1 calc R . . C20 C 0.6199(6) 0.0582(6) 0.1939(6) 0.058(3) Uani 1 1 d . . . H20A H 0.5837 -0.0168 0.1628 0.086 Uiso 1 1 calc R . . H20B H 0.7008 0.0643 0.1985 0.086 Uiso 1 1 calc R . . H20C H 0.5859 0.1008 0.1547 0.086 Uiso 1 1 calc R . . C21 C 0.5278(6) 0.4548(6) 0.7837(5) 0.031(2) Uani 1 1 d . . . C22 C 0.5917(6) 0.5416(6) 0.7745(5) 0.033(2) Uani 1 1 d . . . H22A H 0.6335 0.5300 0.7271 0.039 Uiso 1 1 calc R . . C23 C 0.5947(6) 0.6442(6) 0.8336(6) 0.040(2) Uani 1 1 d . . . H23A H 0.6376 0.7021 0.8250 0.048 Uiso 1 1 calc R . . C24 C 0.5385(7) 0.6651(7) 0.9037(6) 0.041(2) Uani 1 1 d . . . C25 C 0.4740(7) 0.5794(7) 0.9130(5) 0.043(2) Uani 1 1 d . . . H25A H 0.4335 0.5920 0.9613 0.051 Uiso 1 1 calc R . . C26 C 0.4676(6) 0.4766(6) 0.8538(5) 0.035(2) Uani 1 1 d . . . H26A H 0.4215 0.4196 0.8609 0.042 Uiso 1 1 calc R . . C27 C 0.5498(7) 0.7772(6) 0.9727(6) 0.059(3) Uani 1 1 d . . . H27A H 0.6229 0.7963 1.0218 0.088 Uiso 1 1 calc R . . H27B H 0.4889 0.7805 1.0052 0.088 Uiso 1 1 calc R . . H27C H 0.5448 0.8275 0.9356 0.088 Uiso 1 1 calc R . . C28 C 0.8219(6) 0.7021(6) 0.6463(5) 0.0260(19) Uani 1 1 d . . . C29 C 0.9053(6) 0.8021(6) 0.7086(5) 0.0246(18) Uani 1 1 d . . . C30 C 0.9454(6) 0.8735(6) 0.6653(5) 0.0264(19) Uani 1 1 d . . . C31 C 1.0255(6) 0.9617(6) 0.7235(6) 0.037(2) Uani 1 1 d . . . H31A H 1.0542 1.0104 0.6954 0.044 Uiso 1 1 calc R . . C32 C 1.0642(6) 0.9792(6) 0.8232(5) 0.036(2) Uani 1 1 d . . . H32A H 1.1189 1.0405 0.8629 0.044 Uiso 1 1 calc R . . C33 C 1.0254(6) 0.9109(6) 0.8645(5) 0.034(2) Uani 1 1 d . . . H33A H 1.0538 0.9252 0.9329 0.041 Uiso 1 1 calc R . . C34 C 0.9451(6) 0.8197(6) 0.8102(5) 0.029(2) Uani 1 1 d . . . C35 C 0.9034(6) 0.8580(5) 0.5607(5) 0.0273(19) Uani 1 1 d . . . C36 C 0.7891(6) 0.8372(6) 0.5135(5) 0.036(2) Uani 1 1 d . . . H36A H 0.7348 0.8358 0.5495 0.043 Uiso 1 1 calc R . . C37 C 0.7544(6) 0.8184(6) 0.4133(6) 0.046(2) Uani 1 1 d . . . H37A H 0.6757 0.8063 0.3828 0.055 Uiso 1 1 calc R . . C38 C 0.8269(7) 0.8164(6) 0.3566(6) 0.035(2) Uani 1 1 d . . . C39 C 0.9414(7) 0.8423(6) 0.4045(6) 0.037(2) Uani 1 1 d . . . H39A H 0.9950 0.8457 0.3683 0.045 Uiso 1 1 calc R . . C40 C 0.9778(6) 0.8631(6) 0.5040(5) 0.034(2) Uani 1 1 d . . . H40A H 1.0565 0.8816 0.5351 0.041 Uiso 1 1 calc R . . C41 C 0.7861(7) 0.7902(6) 0.2480(5) 0.063(3) Uani 1 1 d . . . H41A H 0.7583 0.7132 0.2177 0.095 Uiso 1 1 calc R . . H41B H 0.8486 0.8106 0.2229 0.095 Uiso 1 1 calc R . . H41C H 0.7249 0.8294 0.2324 0.095 Uiso 1 1 calc R . . C42 C 0.9128(6) 0.7448(6) 0.8587(5) 0.0288(19) Uani 1 1 d . . . C43 C 0.9120(6) 0.6379(6) 0.8224(5) 0.031(2) Uani 1 1 d . . . H43 H 0.9313 0.6094 0.7627 0.037 Uiso 1 1 calc R . . C44 C 0.8832(6) 0.5708(6) 0.8718(6) 0.044(2) Uani 1 1 d . . . H44 H 0.8818 0.4964 0.8444 0.052 Uiso 1 1 calc R . . C45 C 0.8565(7) 0.6076(7) 0.9590(6) 0.042(2) Uani 1 1 d . . . C46 C 0.8603(7) 0.7159(7) 0.9964(6) 0.045(2) Uani 1 1 d . . . H46 H 0.8432 0.7441 1.0572 0.055 Uiso 1 1 calc R . . C47 C 0.8883(6) 0.7850(6) 0.9481(5) 0.040(2) Uani 1 1 d . . . H47 H 0.8907 0.8595 0.9759 0.048 Uiso 1 1 calc R . . C48 C 0.8206(7) 0.5303(7) 1.0102(6) 0.072(3) Uani 1 1 d . . . H48A H 0.8594 0.4686 0.9964 0.108 Uiso 1 1 calc R . . H48B H 0.7388 0.5060 0.9860 0.108 Uiso 1 1 calc R . . H48C H 0.8409 0.5670 1.0809 0.108 Uiso 1 1 calc R . . Cl1 Cl 1.1149(3) 0.7622(3) 0.2101(3) 0.1519(15) Uani 1 1 d . . . C49 C 1.1762(8) 0.8356(12) 0.1482(11) 0.079(4) Uani 1 1 d . . . C50 C 1.2069(10) 0.9464(12) 0.1923(10) 0.108(5) Uani 1 1 d . . . H50 H 1.1935 0.9822 0.2532 0.129 Uiso 1 1 calc R . . C51 C 1.2595(13) 1.0026(13) 0.1410(17) 0.160(11) Uani 1 1 d . . . H51 H 1.2786 1.0782 0.1673 0.193 Uiso 1 1 calc R . . C52 C 1.2825(14) 0.9540(14) 0.0590(13) 0.130(8) Uani 1 1 d . . . H52 H 1.3198 0.9929 0.0272 0.156 Uiso 1 1 calc R . . C53 C 1.2524(11) 0.8500(16) 0.0221(10) 0.117(6) Uani 1 1 d . . . H53 H 1.2687 0.8143 -0.0375 0.140 Uiso 1 1 calc R . . C54 C 1.1967(11) 0.7879(11) 0.0668(10) 0.094(4) Uani 1 1 d . . . H54 H 1.1751 0.7127 0.0371 0.113 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 Fe1 0.0251(7) 0.0253(7) 0.0238(7) 0.0068(5) 0.0069(5) 0.0029(5) N1 0.017(3) 0.025(4) 0.025(4) 0.002(3) 0.005(3) 0.002(3) O1 0.034(3) 0.059(4) 0.037(3) 0.019(3) 0.008(3) 0.027(3) O2 0.035(3) 0.038(4) 0.060(4) 0.033(3) 0.017(3) -0.002(3) O3 0.026(3) 0.038(3) 0.029(3) 0.009(3) 0.000(3) 0.011(3) O4 0.023(3) 0.037(3) 0.019(3) 0.006(3) -0.001(2) 0.003(2) O5 0.027(3) 0.039(3) 0.025(3) 0.008(3) 0.006(3) 0.005(3) S1 0.0299(12) 0.0320(13) 0.0405(14) 0.0137(11) 0.0062(10) 0.0051(10) C1 0.038(5) 0.034(5) 0.017(5) 0.007(4) 0.006(4) 0.005(4) C2 0.027(5) 0.032(5) 0.036(5) 0.002(4) 0.005(4) 0.008(4) C3 0.028(5) 0.045(6) 0.049(6) 0.001(5) 0.010(4) 0.015(4) C4 0.033(5) 0.056(6) 0.024(5) 0.007(4) -0.003(4) 0.011(4) C5 0.041(5) 0.045(6) 0.020(5) 0.002(4) 0.009(4) 0.021(4) C6 0.027(5) 0.041(6) 0.059(6) 0.006(5) 0.003(4) -0.003(4) C7 0.039(5) 0.020(5) 0.014(4) -0.002(3) 0.001(4) 0.007(4) C8 0.017(4) 0.023(5) 0.035(5) 0.007(4) -0.002(4) -0.004(3) C9 0.020(4) 0.034(5) 0.036(5) 0.020(4) -0.001(4) 0.001(4) C10 0.017(4) 0.036(5) 0.049(6) 0.006(5) 0.000(4) 0.002(4) C11 0.045(6) 0.051(7) 0.054(7) 0.031(6) -0.003(5) 0.000(5) C12 0.037(5) 0.041(6) 0.040(6) 0.027(5) -0.001(4) -0.003(4) C13 0.013(4) 0.032(5) 0.031(5) 0.015(4) -0.005(3) 0.003(3) C14 0.016(4) 0.018(4) 0.047(6) 0.010(4) 0.002(4) 0.002(3) C15 0.026(5) 0.015(4) 0.043(5) 0.006(4) 0.004(4) 0.002(3) C16 0.035(5) 0.038(6) 0.039(6) 0.006(4) 0.002(4) 0.001(4) C17 0.035(5) 0.034(5) 0.052(6) 0.004(5) 0.017(5) 0.005(4) C18 0.032(5) 0.034(5) 0.064(7) 0.012(5) 0.012(5) 0.002(4) C19 0.036(5) 0.026(5) 0.045(6) 0.012(4) -0.001(4) -0.004(4) C20 0.044(6) 0.058(7) 0.058(7) 0.003(5) 0.013(5) -0.004(5) C21 0.035(5) 0.039(5) 0.022(5) 0.018(4) 0.000(4) 0.006(4) C22 0.035(5) 0.038(5) 0.023(5) 0.014(4) 0.000(4) 0.000(4) C23 0.046(6) 0.033(5) 0.034(5) 0.016(4) -0.001(4) -0.006(4) C24 0.043(6) 0.054(6) 0.031(5) 0.018(5) 0.010(4) 0.013(5) C25 0.044(6) 0.063(7) 0.020(5) 0.013(5) 0.007(4) 0.013(5) C26 0.030(5) 0.046(6) 0.026(5) 0.018(4) -0.007(4) -0.001(4) C27 0.074(7) 0.047(6) 0.046(6) 0.000(5) 0.016(5) 0.012(5) C28 0.039(5) 0.030(5) 0.022(5) 0.021(4) 0.013(4) 0.015(4) C29 0.026(4) 0.021(4) 0.020(4) -0.006(4) 0.008(4) 0.008(4) C30 0.027(5) 0.028(5) 0.027(5) 0.008(4) 0.011(4) 0.007(4) C31 0.048(5) 0.026(5) 0.036(5) 0.007(4) 0.014(4) 0.004(4) C32 0.033(5) 0.029(5) 0.027(5) -0.015(4) 0.002(4) -0.001(4) C33 0.043(5) 0.032(5) 0.019(5) 0.005(4) 0.003(4) -0.001(4) C34 0.025(4) 0.024(5) 0.031(5) -0.003(4) 0.008(4) 0.014(4) C35 0.024(5) 0.017(4) 0.034(5) 0.000(4) 0.007(4) 0.002(4) C36 0.029(5) 0.052(6) 0.030(5) 0.015(4) 0.012(4) 0.006(4) C37 0.031(5) 0.047(6) 0.057(6) 0.026(5) -0.001(5) -0.009(4) C38 0.048(6) 0.030(5) 0.031(5) 0.015(4) 0.015(5) -0.005(4) C39 0.043(5) 0.037(5) 0.043(6) 0.017(4) 0.026(5) 0.014(4) C40 0.038(5) 0.036(5) 0.024(5) 0.002(4) 0.011(4) 0.004(4) C41 0.079(7) 0.070(7) 0.027(6) 0.015(5) 0.001(5) -0.023(6) C42 0.026(5) 0.028(5) 0.025(5) 0.007(4) -0.004(4) 0.002(4) C43 0.029(5) 0.035(5) 0.020(5) 0.005(4) 0.000(4) 0.001(4) C44 0.052(6) 0.037(6) 0.041(6) 0.015(5) 0.006(5) 0.015(5) C45 0.057(6) 0.039(6) 0.038(6) 0.021(5) 0.015(5) 0.007(5) C46 0.065(6) 0.050(6) 0.022(5) 0.013(5) 0.011(5) 0.007(5) C47 0.059(6) 0.024(5) 0.026(5) -0.005(4) 0.009(4) 0.000(4) C48 0.094(8) 0.067(7) 0.064(7) 0.032(6) 0.028(6) 0.007(6) Cl1 0.112(3) 0.192(4) 0.171(4) 0.076(3) 0.052(3) 0.029(3) C49 0.048(7) 0.079(10) 0.115(11) 0.042(9) 0.019(8) 0.014(7) C50 0.051(9) 0.071(10) 0.149(14) -0.016(10) -0.015(8) 0.035(8) C51 0.057(11) 0.052(12) 0.31(3) 0.043(15) -0.039(15) -0.004(8) C52 0.091(11) 0.070(13) 0.164(18) 0.002(12) -0.050(12) 0.021(10) C53 0.079(11) 0.20(2) 0.084(12) 0.060(14) 0.007(9) 0.052(13) C54 0.082(10) 0.105(12) 0.068(10) 0.005(9) -0.011(8) 0.032(9) _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 Fe1 O2 1.961(5) . ? Fe1 O3 2.071(5) . ? Fe1 N1 2.156(6) . ? Fe1 O4 2.160(5) . ? Fe1 O1 2.234(5) . ? Fe1 O5 2.267(5) . ? Fe1 Fe1 4.586(2) 2_666 ? N1 C5 1.323(8) . ? N1 C1 1.338(8) . ? O1 S1 1.505(5) . ? O2 C7 1.235(8) . ? O3 C7 1.256(8) 2_666 ? O4 C28 1.254(7) . ? O5 C28 1.258(7) . ? S1 C6 1.780(7) . ? S1 C1 1.828(7) . ? C1 C2 1.359(9) . ? C2 C3 1.375(9) . ? C3 C4 1.358(9) . ? C4 C5 1.360(9) . ? C7 O3 1.256(8) 2_666 ? C7 C8 1.512(9) . ? C8 C9 1.391(9) . ? C8 C13 1.416(9) . ? C9 C10 1.390(9) . ? C9 C14 1.482(9) . ? C10 C11 1.376(10) . ? C11 C12 1.407(10) . ? C12 C13 1.371(9) . ? C13 C21 1.493(9) . ? C14 C15 1.381(9) . ? C14 C19 1.390(9) . ? C15 C16 1.379(9) . ? C16 C17 1.378(9) . ? C17 C18 1.374(10) . ? C17 C20 1.495(10) . ? C18 C19 1.392(10) . ? C21 C26 1.392(9) . ? C21 C22 1.394(9) . ? C22 C23 1.380(9) . ? C23 C24 1.356(10) . ? C24 C25 1.388(10) . ? C24 C27 1.514(10) . ? C25 C26 1.374(9) . ? C28 C29 1.508(9) . ? C29 C30 1.405(9) . ? C29 C34 1.416(9) . ? C30 C31 1.379(9) . ? C30 C35 1.465(9) . ? C31 C32 1.388(9) . ? C32 C33 1.345(9) . ? C33 C34 1.394(9) . ? C34 C42 1.464(10) . ? C35 C36 1.386(9) . ? C35 C40 1.390(9) . ? C36 C37 1.389(9) . ? C37 C38 1.359(9) . ? C38 C39 1.389(9) . ? C38 C41 1.498(9) . ? C39 C40 1.377(9) . ? C42 C43 1.362(9) . ? C42 C47 1.392(9) . ? C43 C44 1.379(9) . ? C44 C45 1.370(10) . ? C45 C46 1.374(10) . ? C45 C48 1.535(10) . ? C46 C47 1.384(9) . ? Cl1 C49 1.753(12) . ? C49 C54 1.283(13) . ? C49 C50 1.400(14) . ? C50 C51 1.42(2) . ? C51 C52 1.31(2) . ? C52 C53 1.310(18) . ? C53 C54 1.421(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 O2 Fe1 O3 98.6(2) . . ? O2 Fe1 N1 96.7(2) . . ? O3 Fe1 N1 92.4(2) . . ? O2 Fe1 O4 163.3(2) . . ? O3 Fe1 O4 96.08(18) . . ? N1 Fe1 O4 90.76(19) . . ? O2 Fe1 O1 83.09(19) . . ? O3 Fe1 O1 171.5(2) . . ? N1 Fe1 O1 79.1(2) . . ? O4 Fe1 O1 83.62(18) . . ? O2 Fe1 O5 112.7(2) . . ? O3 Fe1 O5 89.31(17) . . ? N1 Fe1 O5 149.98(19) . . ? O4 Fe1 O5 59.28(17) . . ? O1 Fe1 O5 97.75(17) . . ? O2 Fe1 Fe1 40.00(14) . 2_666 ? O3 Fe1 Fe1 60.68(14) . 2_666 ? N1 Fe1 Fe1 108.96(15) . 2_666 ? O4 Fe1 Fe1 149.17(13) . 2_666 ? O1 Fe1 Fe1 122.45(14) . 2_666 ? O5 Fe1 Fe1 97.97(12) . 2_666 ? C5 N1 C1 115.2(6) . . ? C5 N1 Fe1 122.7(5) . . ? C1 N1 Fe1 121.8(5) . . ? S1 O1 Fe1 118.6(3) . . ? C7 O2 Fe1 157.2(5) . . ? C7 O3 Fe1 129.3(5) 2_666 . ? C28 O4 Fe1 92.1(4) . . ? C28 O5 Fe1 87.2(4) . . ? O1 S1 C6 107.0(3) . . ? O1 S1 C1 105.8(3) . . ? C6 S1 C1 97.6(3) . . ? N1 C1 C2 126.4(7) . . ? N1 C1 S1 114.2(6) . . ? C2 C1 S1 119.4(6) . . ? C1 C2 C3 116.1(7) . . ? C4 C3 C2 119.2(8) . . ? C3 C4 C5 120.1(8) . . ? N1 C5 C4 123.0(7) . . ? O2 C7 O3 124.9(7) . 2_666 ? O2 C7 C8 119.6(7) . . ? O3 C7 C8 115.4(7) 2_666 . ? C9 C8 C13 119.4(7) . . ? C9 C8 C7 120.6(7) . . ? C13 C8 C7 119.8(7) . . ? C10 C9 C8 118.7(8) . . ? C10 C9 C14 116.6(7) . . ? C8 C9 C14 124.6(7) . . ? C11 C10 C9 121.9(8) . . ? C10 C11 C12 119.5(8) . . ? C13 C12 C11 119.3(8) . . ? C12 C13 C8 120.8(8) . . ? C12 C13 C21 117.3(7) . . ? C8 C13 C21 121.8(7) . . ? C15 C14 C19 116.3(8) . . ? C15 C14 C9 124.5(7) . . ? C19 C14 C9 119.2(7) . . ? C16 C15 C14 121.3(7) . . ? C17 C16 C15 122.2(8) . . ? C18 C17 C16 117.5(8) . . ? C18 C17 C20 122.1(8) . . ? C16 C17 C20 120.4(8) . . ? C17 C18 C19 120.4(8) . . ? C14 C19 C18 122.3(8) . . ? C26 C21 C22 117.2(8) . . ? C26 C21 C13 121.4(7) . . ? C22 C21 C13 121.1(7) . . ? C23 C22 C21 120.6(8) . . ? C24 C23 C22 122.1(8) . . ? C23 C24 C25 117.7(8) . . ? C23 C24 C27 121.3(8) . . ? C25 C24 C27 120.9(8) . . ? C26 C25 C24 121.3(8) . . ? C25 C26 C21 120.9(8) . . ? O4 C28 O5 121.4(7) . . ? O4 C28 C29 117.6(7) . . ? O5 C28 C29 121.0(7) . . ? C30 C29 C34 121.2(7) . . ? C30 C29 C28 120.2(6) . . ? C34 C29 C28 118.6(7) . . ? C31 C30 C29 118.8(7) . . ? C31 C30 C35 119.1(7) . . ? C29 C30 C35 122.1(7) . . ? C30 C31 C32 119.9(7) . . ? C33 C32 C31 121.1(7) . . ? C32 C33 C34 122.2(7) . . ? C33 C34 C29 116.7(7) . . ? C33 C34 C42 119.2(7) . . ? C29 C34 C42 124.0(7) . . ? C36 C35 C40 116.9(7) . . ? C36 C35 C30 122.2(7) . . ? C40 C35 C30 120.9(7) . . ? C35 C36 C37 119.6(7) . . ? C38 C37 C36 123.6(8) . . ? C37 C38 C39 116.8(7) . . ? C37 C38 C41 122.0(8) . . ? C39 C38 C41 121.2(7) . . ? C40 C39 C38 120.6(7) . . ? C39 C40 C35 122.4(7) . . ? C43 C42 C47 118.6(7) . . ? C43 C42 C34 122.5(7) . . ? C47 C42 C34 118.8(7) . . ? C42 C43 C44 120.3(7) . . ? C45 C44 C43 122.5(8) . . ? C44 C45 C46 116.9(8) . . ? C44 C45 C48 121.1(8) . . ? C46 C45 C48 121.9(8) . . ? C45 C46 C47 121.8(8) . . ? C46 C47 C42 119.8(7) . . ? C54 C49 C50 121.3(14) . . ? C54 C49 Cl1 120.5(14) . . ? C50 C49 Cl1 118.1(14) . . ? C49 C50 C51 116.3(15) . . ? C52 C51 C50 122.6(19) . . ? C51 C52 C53 118(2) . . ? C52 C53 C54 123.3(18) . . ? C49 C54 C53 118.5(15) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.463 _refine_diff_density_min -0.323 _refine_diff_density_rms 0.068