data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C76 H52 Fe2 Mn2 N16 O6, 3(C2 H3 N), H1.60 O0.40, 0.6(H4 O)' _chemical_formula_sum 'C82 H65 Fe2 Mn2 N19 O7' _chemical_formula_weight 1650.11 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' 'Mn' 'Mn' 0.3368 0.7283 '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' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P2(1)/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.4103(15) _cell_length_b 23.7012(17) _cell_length_c 20.3902(11) _cell_angle_alpha 90.00 _cell_angle_beta 104.701(2) _cell_angle_gamma 90.00 _cell_volume 8138.5(10) _cell_formula_units_Z 4 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 4815 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 23.88 _exptl_crystal_description 'block' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.347 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3392 _exptl_absorpt_coefficient_mu 0.718 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8243 _exptl_absorpt_correction_T_max 0.8581 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Bruker Smart Aepex CCD' _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 40849 _diffrn_reflns_av_R_equivalents 0.0310 _diffrn_reflns_av_sigmaI/netI 0.0376 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.13 _diffrn_reflns_theta_max 25.33 _reflns_number_total 14721 _reflns_number_gt 12079 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement 'SHELXTL' _computing_molecular_graphics 'SHELXTL' _computing_publication_material '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^)+(0.07P)^2^+1.88P] 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 14721 _refine_ls_number_parameters 1027 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0685 _refine_ls_R_factor_gt 0.0475 _refine_ls_wR_factor_ref 0.1246 _refine_ls_wR_factor_gt 0.1174 _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 C1 C 0.19230(17) 0.65711(14) 0.14059(16) 0.0460(7) Uani 1 1 d . . . C2 C 0.18446(16) 0.61440(12) 0.32273(16) 0.0419(7) Uani 1 1 d . . . C3 C 0.18794(16) 0.56250(13) 0.21053(15) 0.0425(7) Uani 1 1 d . . . C4 C 0.29256(18) 0.28845(13) 0.22808(16) 0.0452(7) Uani 1 1 d . . . C5 C 0.28375(17) 0.23676(13) 0.33571(15) 0.0422(6) Uani 1 1 d . . . C6 C 0.32871(17) 0.29854(12) 0.66430(15) 0.0403(6) Uani 1 1 d . . . C7 C 0.35830(17) 0.59053(14) 0.26392(17) 0.0511(8) Uani 1 1 d . . . H7 H 0.3359 0.5556 0.2495 0.061 Uiso 1 1 calc R . . C8 C 0.43961(17) 0.59518(13) 0.28765(16) 0.0445(7) Uani 1 1 d . . . H8 H 0.4716 0.5636 0.2891 0.053 Uiso 1 1 calc R . . C9 C 0.47375(18) 0.64720(14) 0.30939(14) 0.0447(7) Uani 1 1 d . . . H9 H 0.5285 0.6504 0.3258 0.054 Uiso 1 1 calc R . . C10 C 0.42544(17) 0.69456(13) 0.30638(15) 0.0449(7) Uani 1 1 d . . . C11 C 0.34313(18) 0.68863(14) 0.28199(16) 0.0497(8) Uani 1 1 d . . . C12 C 0.29053(18) 0.73291(14) 0.28164(16) 0.0470(7) Uani 1 1 d . . . C13 C 0.32094(19) 0.78708(14) 0.29989(17) 0.0519(8) Uani 1 1 d . . . H13 H 0.2873 0.8180 0.2966 0.062 Uiso 1 1 calc R . . C14 C 0.40602(18) 0.79346(13) 0.32393(16) 0.0495(8) Uani 1 1 d . . . H14 H 0.4275 0.8287 0.3379 0.059 Uiso 1 1 calc R . . C15 C 0.45426(19) 0.74901(14) 0.32621(16) 0.0560(9) Uani 1 1 d . . . H15 H 0.5088 0.7544 0.3415 0.067 Uiso 1 1 calc R . . C16 C 0.14766(17) 0.75179(12) 0.24675(15) 0.0421(6) Uani 1 1 d . . . C17 C 0.07131(16) 0.72233(12) 0.21882(15) 0.0393(6) Uani 1 1 d . . . C18 C 0.00056(16) 0.75248(13) 0.20606(15) 0.0436(7) Uani 1 1 d . . . H18 H 0.0001 0.7906 0.2168 0.052 Uiso 1 1 calc R . . C19 C -0.07052(17) 0.72345(13) 0.17636(16) 0.0458(7) Uani 1 1 d . . . H19 H -0.1187 0.7426 0.1633 0.055 Uiso 1 1 calc R . . C20 C -0.06665(16) 0.66566(12) 0.16717(14) 0.0394(6) Uani 1 1 d . . . C21 C 0.00878(16) 0.63746(13) 0.18645(15) 0.0423(7) Uani 1 1 d . . . C22 C 0.00905(17) 0.57861(13) 0.17772(18) 0.0503(8) Uani 1 1 d . . . H22 H 0.0561 0.5582 0.1901 0.060 Uiso 1 1 calc R . . C23 C -0.06558(16) 0.55078(14) 0.14913(16) 0.0450(7) Uani 1 1 d . . . H23 H -0.0655 0.5116 0.1483 0.054 Uiso 1 1 calc R . . C24 C -0.13713(17) 0.57762(14) 0.12294(16) 0.0488(7) Uani 1 1 d . . . H24 H -0.1816 0.5589 0.0974 0.059 Uiso 1 1 calc R . . C25 C -0.13758(16) 0.63390(13) 0.13748(14) 0.0393(6) Uani 1 1 d . . . H25 H -0.1861 0.6527 0.1277 0.047 Uiso 1 1 calc R . . C26 C 0.09017(17) 0.41424(14) 0.10082(16) 0.0478(7) Uani 1 1 d . . . C27 C 0.05221(17) 0.41981(13) 0.03174(16) 0.0447(7) Uani 1 1 d . . . H27 H 0.0820 0.4260 0.0005 0.054 Uiso 1 1 calc R . . C28 C -0.02979(18) 0.41612(13) 0.01003(16) 0.0473(7) Uani 1 1 d . . . H28 H -0.0545 0.4193 -0.0359 0.057 Uiso 1 1 calc R . . C29 C -0.07500(17) 0.40781(13) 0.05541(16) 0.0459(7) Uani 1 1 d . . . H29 H -0.1300 0.4058 0.0403 0.055 Uiso 1 1 calc R . . C30 C -0.03775(17) 0.40238(13) 0.12461(16) 0.0458(7) Uani 1 1 d . . . H30 H -0.0681 0.3964 0.1555 0.055 Uiso 1 1 calc R . . C31 C 0.04398(17) 0.40589(13) 0.14698(16) 0.0439(7) Uani 1 1 d . . . C32 C 0.08041(17) 0.39918(13) 0.21831(16) 0.0453(7) Uani 1 1 d . . . H32 H 0.0467 0.3906 0.2457 0.054 Uiso 1 1 calc R . . C33 C 0.18408(19) 0.39353(16) 0.32662(16) 0.0531(8) Uani 1 1 d . . . H33A H 0.1414 0.3966 0.3491 0.064 Uiso 1 1 calc R . . H33B H 0.2092 0.3569 0.3364 0.064 Uiso 1 1 calc R . . C34 C 0.24303(19) 0.44047(15) 0.34706(16) 0.0508(8) Uani 1 1 d . . . H34A H 0.2727 0.4360 0.3939 0.061 Uiso 1 1 calc R . . H34B H 0.2161 0.4766 0.3422 0.061 Uiso 1 1 calc R . . C35 C 0.37420(19) 0.44136(14) 0.32271(17) 0.0531(8) Uani 1 1 d . . . H35 H 0.3954 0.4438 0.3693 0.064 Uiso 1 1 calc R . . C36 C 0.42797(17) 0.44245(12) 0.27848(15) 0.0428(7) Uani 1 1 d . . . C37 C 0.50838(17) 0.44268(13) 0.31236(16) 0.0449(7) Uani 1 1 d . . . H37 H 0.5236 0.4416 0.3595 0.054 Uiso 1 1 calc R . . C38 C 0.56544(18) 0.44453(13) 0.27597(17) 0.0485(7) Uani 1 1 d . . . H38 H 0.6190 0.4442 0.2986 0.058 Uiso 1 1 calc R . . C39 C 0.54268(18) 0.44689(13) 0.20583(16) 0.0456(7) Uani 1 1 d . . . H39 H 0.5813 0.4491 0.1817 0.055 Uiso 1 1 calc R . . C40 C 0.46340(17) 0.44602(13) 0.17134(17) 0.0457(7) Uani 1 1 d . . . H40 H 0.4488 0.4468 0.1242 0.055 Uiso 1 1 calc R . . C41 C 0.40471(17) 0.44396(13) 0.20794(16) 0.0455(7) Uani 1 1 d . . . C42 C 0.46473(17) 0.28553(13) 0.30256(15) 0.0435(7) Uani 1 1 d . . . H42 H 0.4351 0.3163 0.2819 0.052 Uiso 1 1 calc R . . C43 C 0.54412(18) 0.29308(13) 0.33681(17) 0.0510(8) Uani 1 1 d . . . H43 H 0.5667 0.3289 0.3403 0.061 Uiso 1 1 calc R . . C44 C 0.58963(18) 0.24692(13) 0.36581(16) 0.0513(8) Uani 1 1 d . . . H44 H 0.6432 0.2513 0.3873 0.062 Uiso 1 1 calc R . . C45 C 0.55338(17) 0.19330(13) 0.36227(16) 0.0447(7) Uani 1 1 d . . . C46 C 0.47364(17) 0.18672(13) 0.32828(16) 0.0444(7) Uani 1 1 d . . . C47 C 0.42979(19) 0.13743(14) 0.32422(17) 0.0520(8) Uani 1 1 d . . . C48 C 0.47049(16) 0.08928(12) 0.35454(15) 0.0409(6) Uani 1 1 d . . . H48 H 0.4439 0.0551 0.3533 0.049 Uiso 1 1 calc R . . C49 C 0.55117(19) 0.09319(15) 0.38650(17) 0.0530(8) Uani 1 1 d . . . H49 H 0.5788 0.0611 0.4054 0.064 Uiso 1 1 calc R . . C50 C 0.59047(18) 0.14394(13) 0.39054(15) 0.0475(7) Uani 1 1 d . . . H50 H 0.6440 0.1453 0.4131 0.057 Uiso 1 1 calc R . . C51 C 0.30773(19) 0.09582(14) 0.27821(19) 0.0552(8) Uani 1 1 d . . . C52 C 0.2259(2) 0.10935(14) 0.23471(18) 0.0538(8) Uani 1 1 d . . . C53 C 0.16515(18) 0.07088(14) 0.21203(16) 0.0462(7) Uani 1 1 d . . . H53 H 0.1750 0.0326 0.2200 0.055 Uiso 1 1 calc R . . C54 C 0.0903(2) 0.08851(15) 0.17783(19) 0.0583(9) Uani 1 1 d . . . H54 H 0.0495 0.0624 0.1639 0.070 Uiso 1 1 calc R . . C55 C 0.07596(18) 0.14585(13) 0.16416(17) 0.0471(7) Uani 1 1 d . . . C56 C 0.13713(17) 0.18423(14) 0.18731(16) 0.0468(7) Uani 1 1 d . . . C57 C 0.12453(17) 0.24161(13) 0.17294(15) 0.0451(7) Uani 1 1 d . . . H57 H 0.1664 0.2670 0.1854 0.054 Uiso 1 1 calc R . . C58 C 0.04901(17) 0.26056(13) 0.13986(15) 0.0445(7) Uani 1 1 d . . . H58 H 0.0400 0.2989 0.1316 0.053 Uiso 1 1 calc R . . C59 C -0.01349(18) 0.22207(13) 0.11893(16) 0.0468(7) Uani 1 1 d . . . H59 H -0.0640 0.2347 0.0968 0.056 Uiso 1 1 calc R . . C60 C 0.00019(17) 0.16586(13) 0.13130(16) 0.0469(7) Uani 1 1 d . . . H60 H -0.0415 0.1404 0.1177 0.056 Uiso 1 1 calc R . . C61 C 0.44638(17) 0.35180(13) 0.49963(16) 0.0433(7) Uani 1 1 d . . . C62 C 0.47775(17) 0.40589(13) 0.50567(15) 0.0444(7) Uani 1 1 d . . . H62 H 0.4438 0.4368 0.4994 0.053 Uiso 1 1 calc R . . C63 C 0.55922(17) 0.41441(14) 0.52094(15) 0.0457(7) Uani 1 1 d . . . H63 H 0.5798 0.4508 0.5252 0.055 Uiso 1 1 calc R . . C64 C 0.61027(19) 0.36768(13) 0.52996(16) 0.0470(7) Uani 1 1 d . . . H64 H 0.6649 0.3731 0.5400 0.056 Uiso 1 1 calc R . . C65 C 0.57961(17) 0.31336(14) 0.52392(16) 0.0480(7) Uani 1 1 d . . . H65 H 0.6137 0.2825 0.5300 0.058 Uiso 1 1 calc R . . C66 C 0.49835(18) 0.30517(14) 0.50888(16) 0.0479(7) Uani 1 1 d . . . C67 C 0.47059(17) 0.24662(13) 0.51131(14) 0.0411(6) Uani 1 1 d . . . H67 H 0.5081 0.2179 0.5173 0.049 Uiso 1 1 calc R . . C68 C 0.37754(16) 0.17263(13) 0.50568(15) 0.0430(7) Uani 1 1 d . . . H68A H 0.4230 0.1505 0.5292 0.052 Uiso 1 1 calc R . . H68B H 0.3595 0.1588 0.4596 0.052 Uiso 1 1 calc R . . C69 C 0.31036(17) 0.16836(13) 0.54236(15) 0.0451(7) Uani 1 1 d . . . H69A H 0.2830 0.1325 0.5322 0.054 Uiso 1 1 calc R . . H69B H 0.3320 0.1710 0.5910 0.054 Uiso 1 1 calc R . . C70 C 0.18069(17) 0.20634(13) 0.51061(16) 0.0460(7) Uani 1 1 d . . . H70 H 0.1636 0.1706 0.5195 0.055 Uiso 1 1 calc R . . C71 C 0.12041(17) 0.25010(13) 0.48844(16) 0.0460(7) Uani 1 1 d . . . C72 C 0.03790(16) 0.23184(14) 0.47480(15) 0.0435(7) Uani 1 1 d . . . H72 H 0.0263 0.1938 0.4778 0.052 Uiso 1 1 calc R . . C73 C -0.02355(19) 0.27066(15) 0.45730(18) 0.0538(8) Uani 1 1 d . . . H73 H -0.0762 0.2603 0.4528 0.065 Uiso 1 1 calc R . . C74 C -0.00251(17) 0.32489(13) 0.44712(15) 0.0450(7) Uani 1 1 d . . . H74 H -0.0434 0.3507 0.4321 0.054 Uiso 1 1 calc R . . C75 C 0.07551(16) 0.34488(13) 0.45742(14) 0.0396(6) Uani 1 1 d . . . H75 H 0.0850 0.3829 0.4513 0.048 Uiso 1 1 calc R . . C76 C 0.14034(16) 0.30622(13) 0.47735(15) 0.0416(7) Uani 1 1 d . . . C77 C 0.29024(19) -0.00287(15) 0.51037(16) 0.0521(8) Uani 1 1 d . . . H77A H 0.2684 0.0213 0.5388 0.078 Uiso 1 1 calc R . . H77B H 0.3052 -0.0383 0.5329 0.078 Uiso 1 1 calc R . . H77C H 0.2512 -0.0092 0.4684 0.078 Uiso 1 1 calc R . . C78 C 0.3580(2) 0.02310(14) 0.49706(17) 0.0552(8) Uani 1 1 d . . . C79 C 0.3171(2) 0.87383(15) 0.42391(18) 0.0549(8) Uani 1 1 d . . . H79B H 0.3667 0.8683 0.4124 0.082 Uiso 1 1 calc R . . H79C H 0.3234 0.9022 0.4584 0.082 Uiso 1 1 calc R . . H79A H 0.2776 0.8857 0.3844 0.082 Uiso 1 1 calc R . . C80 C 0.29195(19) 0.82020(15) 0.44942(15) 0.0495(7) Uani 1 1 d . . . C81 C 0.12850(19) -0.06685(15) 0.18962(18) 0.0554(8) Uani 1 1 d . . . H81B H 0.1569 -0.0565 0.2348 0.083 Uiso 1 1 calc R . . H81C H 0.0898 -0.0952 0.1917 0.083 Uiso 1 1 calc R . . H81A H 0.1023 -0.0342 0.1663 0.083 Uiso 1 1 calc R . . C82 C 0.1835(2) -0.08891(14) 0.15367(18) 0.0564(8) Uani 1 1 d . . . Fe1 Fe 0.19174(2) 0.640647(16) 0.23320(2) 0.03548(11) Uani 1 1 d . . . Fe2 Fe 0.30964(2) 0.210441(17) 0.25247(2) 0.04025(11) Uani 1 1 d . . . Mn1 Mn 0.23750(2) 0.424836(18) 0.20345(2) 0.03862(11) Uani 1 1 d . . . Mn2 Mn 0.30685(2) 0.283866(18) 0.49592(2) 0.03883(11) Uani 1 1 d . . . N1 N 0.19373(15) 0.66868(11) 0.08531(13) 0.0471(6) Uani 1 1 d . . . N2 N 0.17988(15) 0.59857(11) 0.37469(13) 0.0474(6) Uani 1 1 d . . . N3 N 0.19442(15) 0.51459(11) 0.19870(13) 0.0468(6) Uani 1 1 d . . . N4 N 0.28425(14) 0.33452(11) 0.21434(13) 0.0468(6) Uani 1 1 d . . . N5 N 0.27477(13) 0.25548(10) 0.38336(12) 0.0406(5) Uani 1 1 d . . . N6 N 0.33826(14) 0.29972(11) 0.61087(12) 0.0433(6) Uani 1 1 d . . . N7 N 0.31004(13) 0.63678(11) 0.26128(12) 0.0421(6) Uani 1 1 d . . . N8 N 0.21078(15) 0.71708(10) 0.25930(14) 0.0476(6) Uani 1 1 d . . . N9 N 0.07757(13) 0.66637(10) 0.20993(12) 0.0401(5) Uani 1 1 d . . . N10 N 0.15298(15) 0.40377(11) 0.24732(13) 0.0446(6) Uani 1 1 d . . . N11 N 0.29884(14) 0.43714(11) 0.29985(13) 0.0446(6) Uani 1 1 d . . . N12 N 0.42955(15) 0.23323(11) 0.29880(13) 0.0471(6) Uani 1 1 d . . . N13 N 0.35554(15) 0.14203(11) 0.28741(14) 0.0476(6) Uani 1 1 d . . . N14 N 0.21224(14) 0.16616(11) 0.22174(13) 0.0480(6) Uani 1 1 d . . . N15 N 0.39910(14) 0.23312(11) 0.50581(12) 0.0421(5) Uani 1 1 d . . . N16 N 0.25670(14) 0.21388(10) 0.51877(13) 0.0446(6) Uani 1 1 d . . . N17 N 0.41494(16) 0.04573(12) 0.48609(15) 0.0555(7) Uani 1 1 d . . . N18 N 0.27359(16) 0.77939(12) 0.47223(14) 0.0514(6) Uani 1 1 d . . . N19 N 0.22818(17) -0.10695(13) 0.12501(15) 0.0621(8) Uani 1 1 d . . . O1 O 0.14905(12) 0.80642(9) 0.25758(10) 0.0444(5) Uani 1 1 d . . . O2 O 0.17048(11) 0.41177(8) 0.11519(10) 0.0385(4) Uani 1 1 d . . . O3 O 0.32749(11) 0.44736(9) 0.17384(10) 0.0457(5) Uani 1 1 d . . . O4 O 0.32051(12) 0.04360(9) 0.30036(11) 0.0492(5) Uani 1 1 d . . . O5 O 0.36766(11) 0.34581(9) 0.48117(10) 0.0430(5) Uani 1 1 d . . . O6 O 0.21233(11) 0.32609(8) 0.48511(10) 0.0419(4) Uani 1 1 d . . . O1W O 0.0000 0.5000 0.5000 0.0553(10) Uani 0.80 2 d SP . . H1WD H 0.0172 0.5140 0.4680 0.066 Uiso 0.40 1 d PR . . H1WA H -0.0427 0.4819 0.4834 0.083 Uiso 0.40 1 d PR . . H1WB H 0.0346 0.4777 0.5233 0.083 Uiso 0.40 1 d PR . . H1WC H -0.0091 0.5264 0.5252 0.083 Uiso 0.40 1 d PR . . O2W O 0.7176(4) 0.5424(3) 0.4377(4) 0.0503(17) Uani 0.30 1 d P . . H2WD H 0.6704 0.5396 0.4417 0.060 Uiso 0.30 1 d PR . . H2WA H 0.7496 0.5283 0.4724 0.075 Uiso 0.30 1 d PR . . H2WB H 0.7217 0.5246 0.4024 0.075 Uiso 0.30 1 d PR . . H2WC H 0.7289 0.5769 0.4341 0.075 Uiso 0.30 1 d PR . . O3W O 0.8456(4) 0.5129(3) 0.5333(4) 0.0522(17) Uani 0.30 1 d P . . H3WD H 0.8044 0.5224 0.5029 0.063 Uiso 0.30 1 d PR . . H3WA H 0.8867 0.5191 0.5191 0.078 Uiso 0.30 1 d PR . . H3WB H 0.8481 0.5321 0.5690 0.078 Uiso 0.30 1 d PR . . H3WC H 0.8430 0.4780 0.5421 0.078 Uiso 0.30 1 d PR . . 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 C1 0.0403(15) 0.0534(18) 0.0408(17) 0.0113(14) 0.0037(13) 0.0098(13) C2 0.0361(14) 0.0409(16) 0.0467(18) 0.0087(13) 0.0066(12) 0.0125(12) C3 0.0390(15) 0.0392(17) 0.0454(17) 0.0046(13) 0.0032(12) 0.0072(12) C4 0.0479(17) 0.0425(18) 0.0449(17) 0.0095(13) 0.0116(13) 0.0050(13) C5 0.0475(16) 0.0395(16) 0.0341(16) 0.0056(13) 0.0001(12) 0.0090(12) C6 0.0425(15) 0.0383(15) 0.0386(16) -0.0014(12) 0.0077(12) -0.0039(11) C7 0.0332(15) 0.055(2) 0.0539(19) -0.0056(15) -0.0093(13) -0.0019(13) C8 0.0362(14) 0.0487(17) 0.0499(17) 0.0106(14) 0.0133(13) 0.0021(12) C9 0.0426(15) 0.0579(19) 0.0350(15) -0.0089(13) 0.0125(12) -0.0107(13) C10 0.0453(16) 0.0432(16) 0.0418(16) 0.0166(13) 0.0031(13) -0.0102(13) C11 0.0419(16) 0.0518(19) 0.0430(17) 0.0115(14) -0.0123(13) -0.0116(13) C12 0.0477(17) 0.0481(18) 0.0437(17) -0.0007(14) 0.0086(13) -0.0147(14) C13 0.0501(17) 0.0537(19) 0.0513(19) -0.0084(15) 0.0117(14) -0.0186(14) C14 0.0466(17) 0.0463(18) 0.0434(17) 0.0193(14) -0.0112(13) -0.0095(13) C15 0.0513(18) 0.0500(19) 0.0460(18) 0.0123(15) -0.0260(14) -0.0123(14) C16 0.0456(15) 0.0374(16) 0.0412(16) 0.0110(12) 0.0071(12) 0.0059(12) C17 0.0391(14) 0.0366(15) 0.0433(16) 0.0091(12) 0.0124(12) 0.0119(11) C18 0.0409(15) 0.0416(16) 0.0465(17) -0.0052(13) 0.0077(13) 0.0094(12) C19 0.0396(15) 0.0494(17) 0.0453(17) -0.0100(14) 0.0052(12) 0.0138(13) C20 0.0375(14) 0.0413(15) 0.0368(15) 0.0015(12) 0.0049(11) 0.0014(11) C21 0.0357(14) 0.0477(17) 0.0454(17) -0.0038(13) 0.0136(12) 0.0056(12) C22 0.0348(15) 0.0454(17) 0.069(2) -0.0121(15) 0.0103(14) 0.0006(12) C23 0.0372(15) 0.0478(17) 0.0506(18) -0.0051(14) 0.0121(13) -0.0019(12) C24 0.0355(15) 0.064(2) 0.0442(17) -0.0138(15) 0.0053(13) -0.0073(13) C25 0.0314(13) 0.0539(18) 0.0319(14) 0.0077(12) 0.0069(11) 0.0001(12) C26 0.0393(16) 0.0565(19) 0.0472(18) -0.0134(15) 0.0099(13) -0.0072(13) C27 0.0373(14) 0.0454(17) 0.0490(18) -0.0093(14) 0.0065(13) -0.0030(12) C28 0.0444(16) 0.0545(19) 0.0436(17) -0.0134(14) 0.0125(13) -0.0130(13) C29 0.0382(15) 0.0497(18) 0.0491(18) -0.0107(14) 0.0096(13) -0.0097(12) C30 0.0426(15) 0.0526(18) 0.0433(16) -0.0113(14) 0.0131(13) -0.0069(13) C31 0.0378(15) 0.0404(16) 0.0527(18) -0.0022(13) 0.0102(13) -0.0013(12) C32 0.0386(15) 0.0441(16) 0.0529(18) -0.0125(14) 0.0110(13) 0.0045(12) C33 0.0484(17) 0.068(2) 0.0439(17) -0.0103(16) 0.0128(14) -0.0130(15) C34 0.0519(18) 0.063(2) 0.0364(16) -0.0069(14) 0.0093(13) -0.0118(15) C35 0.0495(18) 0.056(2) 0.0502(19) -0.0171(15) 0.0055(15) -0.0130(14) C36 0.0426(15) 0.0346(15) 0.0462(17) -0.0116(13) 0.0024(13) -0.0066(12) C37 0.0472(16) 0.0436(16) 0.0393(16) 0.0032(13) 0.0026(13) -0.0079(13) C38 0.0411(16) 0.0442(17) 0.0554(19) -0.0086(14) 0.0032(14) 0.0023(13) C39 0.0460(16) 0.0435(16) 0.0485(18) -0.0140(14) 0.0140(13) -0.0183(13) C40 0.0440(16) 0.0410(16) 0.0504(18) -0.0057(13) 0.0090(13) 0.0003(12) C41 0.0378(15) 0.0447(17) 0.0491(18) -0.0166(14) 0.0017(13) 0.0012(12) C42 0.0418(15) 0.0431(16) 0.0425(16) -0.0101(13) 0.0051(13) -0.0029(12) C43 0.0442(16) 0.0396(17) 0.059(2) -0.0136(14) -0.0059(14) 0.0140(13) C44 0.0488(17) 0.0415(17) 0.0531(19) -0.0114(14) -0.0066(14) 0.0144(13) C45 0.0429(15) 0.0407(16) 0.0521(18) -0.0043(13) 0.0153(13) 0.0157(12) C46 0.0437(16) 0.0439(17) 0.0460(17) -0.0011(13) 0.0124(13) 0.0089(13) C47 0.0473(17) 0.0463(18) 0.057(2) -0.0163(15) 0.0036(15) 0.0079(13) C48 0.0361(14) 0.0398(15) 0.0478(17) -0.0056(13) 0.0124(12) -0.0064(11) C49 0.0454(17) 0.0542(19) 0.0498(18) 0.0103(15) -0.0056(14) -0.0160(14) C50 0.0483(17) 0.0446(17) 0.0391(16) 0.0128(13) -0.0083(13) -0.0152(13) C51 0.0507(18) 0.0437(18) 0.067(2) -0.0079(16) 0.0068(16) 0.0031(14) C52 0.0557(18) 0.0421(18) 0.0554(19) -0.0144(15) -0.0008(15) 0.0040(14) C53 0.0496(16) 0.0459(17) 0.0437(17) -0.0011(13) 0.0129(13) -0.0012(13) C54 0.0496(18) 0.055(2) 0.069(2) 0.0112(17) 0.0133(16) -0.0003(15) C55 0.0416(16) 0.0447(17) 0.0523(18) 0.0011(14) 0.0071(13) -0.0016(12) C56 0.0372(15) 0.0561(19) 0.0449(17) -0.0013(14) 0.0062(13) 0.0015(13) C57 0.0434(15) 0.0500(18) 0.0405(16) 0.0009(13) 0.0079(13) 0.0034(13) C58 0.0422(15) 0.0455(17) 0.0435(16) 0.0019(13) 0.0065(13) 0.0014(13) C59 0.0464(16) 0.0494(18) 0.0430(17) -0.0069(14) 0.0082(13) 0.0020(13) C60 0.0413(15) 0.0478(18) 0.0481(18) -0.0024(14) 0.0051(13) -0.0030(13) C61 0.0381(15) 0.0455(17) 0.0485(17) 0.0074(13) 0.0150(13) 0.0075(12) C62 0.0440(16) 0.0460(17) 0.0425(16) -0.0008(13) 0.0094(13) -0.0031(13) C63 0.0439(16) 0.0507(18) 0.0413(16) 0.0076(14) 0.0085(13) 0.0059(13) C64 0.0490(17) 0.0475(17) 0.0433(17) 0.0133(14) 0.0095(13) 0.0065(13) C65 0.0423(16) 0.0521(18) 0.0530(18) 0.0135(15) 0.0182(14) 0.0106(13) C66 0.0433(16) 0.0513(18) 0.0510(18) 0.0093(14) 0.0154(14) 0.0084(13) C67 0.0406(15) 0.0468(17) 0.0338(15) -0.0090(12) 0.0058(12) 0.0031(12) C68 0.0368(14) 0.0423(16) 0.0445(17) -0.0015(13) 0.0004(12) 0.0012(12) C69 0.0424(15) 0.0463(17) 0.0414(16) -0.0001(13) 0.0009(13) -0.0037(12) C70 0.0395(15) 0.0456(17) 0.0473(18) 0.0100(13) 0.0006(13) -0.0046(12) C71 0.0397(15) 0.0480(18) 0.0497(18) 0.0047(14) 0.0106(13) -0.0026(12) C72 0.0381(15) 0.0486(17) 0.0438(17) 0.0016(13) 0.0101(12) -0.0009(12) C73 0.0407(16) 0.056(2) 0.063(2) 0.0062(16) 0.0097(15) -0.0027(14) C74 0.0374(15) 0.0482(17) 0.0465(17) -0.0049(14) 0.0052(12) 0.0006(12) C75 0.0373(14) 0.0486(17) 0.0337(14) -0.0092(12) 0.0101(11) -0.0026(12) C76 0.0409(15) 0.0442(16) 0.0417(16) 0.0174(13) 0.0138(12) 0.0041(12) C77 0.0611(19) 0.0562(19) 0.0425(17) -0.0094(15) 0.0199(15) -0.0035(15) C78 0.0557(19) 0.0492(19) 0.054(2) -0.0120(15) 0.0014(15) -0.0145(15) C79 0.0551(19) 0.0547(19) 0.056(2) 0.0115(16) 0.0157(16) 0.0154(15) C80 0.0522(18) 0.058(2) 0.0396(17) 0.0109(15) 0.0141(14) 0.0141(15) C81 0.0455(17) 0.061(2) 0.053(2) 0.0055(16) -0.0004(15) 0.0042(15) C82 0.058(2) 0.0471(19) 0.056(2) -0.0149(16) 0.0006(16) -0.0015(15) Fe1 0.03014(19) 0.0373(2) 0.0365(2) 0.00012(16) 0.00370(15) 0.00363(15) Fe2 0.0425(2) 0.0383(2) 0.0386(2) -0.00135(17) 0.00770(17) -0.00392(17) Mn1 0.0383(2) 0.0369(2) 0.0387(2) -0.00063(18) 0.00620(18) 0.00099(17) Mn2 0.0362(2) 0.0402(2) 0.0361(2) -0.00158(18) 0.00183(17) 0.00000(17) N1 0.0506(14) 0.0513(15) 0.0417(15) 0.0053(12) 0.0159(11) 0.0094(11) N2 0.0535(15) 0.0431(14) 0.0370(14) -0.0026(12) -0.0045(11) 0.0016(11) N3 0.0493(14) 0.0408(15) 0.0502(15) 0.0009(12) 0.0126(12) 0.0004(11) N4 0.0439(14) 0.0372(14) 0.0510(15) 0.0033(12) -0.0036(11) -0.0007(10) N5 0.0411(12) 0.0374(13) 0.0370(13) -0.0012(11) -0.0017(10) -0.0090(10) N6 0.0440(13) 0.0452(14) 0.0341(14) -0.0021(11) -0.0021(10) 0.0043(10) N7 0.0344(12) 0.0522(15) 0.0364(13) 0.0067(11) 0.0028(10) 0.0040(10) N8 0.0433(13) 0.0366(13) 0.0529(15) 0.0059(11) -0.0063(11) -0.0012(10) N9 0.0371(12) 0.0408(13) 0.0396(13) 0.0078(10) 0.0043(10) 0.0076(10) N10 0.0472(14) 0.0421(14) 0.0440(14) -0.0063(11) 0.0108(11) -0.0017(11) N11 0.0462(14) 0.0433(14) 0.0421(14) -0.0051(11) 0.0071(11) -0.0102(11) N12 0.0476(14) 0.0412(14) 0.0432(14) -0.0065(11) -0.0055(11) 0.0050(11) N13 0.0470(14) 0.0412(14) 0.0514(15) -0.0043(11) 0.0065(12) 0.0050(11) N14 0.0420(13) 0.0485(15) 0.0479(15) -0.0093(12) 0.0012(11) -0.0020(11) N15 0.0419(13) 0.0450(14) 0.0368(13) -0.0014(11) 0.0050(10) -0.0003(10) N16 0.0404(13) 0.0448(14) 0.0470(15) -0.0080(11) 0.0084(11) -0.0068(10) N17 0.0519(16) 0.0478(16) 0.0575(17) 0.0038(13) -0.0031(13) -0.0044(12) N18 0.0509(15) 0.0558(17) 0.0465(15) -0.0102(13) 0.0104(12) -0.0132(12) N19 0.0585(17) 0.0566(17) 0.0577(18) -0.0188(14) -0.0099(14) 0.0147(14) O1 0.0504(12) 0.0427(11) 0.0408(11) -0.0107(9) 0.0126(9) -0.0069(9) O2 0.0382(10) 0.0355(10) 0.0393(10) -0.0018(8) 0.0050(8) 0.0012(8) O3 0.0382(10) 0.0464(12) 0.0479(12) 0.0087(9) 0.0025(9) -0.0001(8) O4 0.0468(11) 0.0432(12) 0.0606(13) -0.0040(10) 0.0193(10) -0.0085(9) O5 0.0408(10) 0.0452(12) 0.0430(11) -0.0126(9) 0.0108(9) -0.0093(8) O6 0.0398(10) 0.0441(11) 0.0374(10) 0.0041(9) 0.0017(8) -0.0005(8) O1W 0.047(2) 0.057(2) 0.050(2) 0.0104(19) -0.0099(17) -0.0115(17) O2W 0.042(4) 0.035(4) 0.069(5) -0.001(3) 0.006(3) 0.010(3) O3W 0.053(4) 0.047(4) 0.053(4) -0.001(3) 0.008(3) 0.006(3) _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 C1 N1 1.166(4) . ? C1 Fe1 1.931(3) . ? C2 N2 1.146(4) . ? C2 Fe1 1.963(3) . ? C3 N3 1.172(4) . ? C3 Fe1 1.906(3) . ? C4 N4 1.128(4) . ? C4 Fe2 1.918(3) . ? C5 N5 1.115(4) . ? C5 Fe2 1.965(3) . ? C6 N6 1.143(4) . ? C6 Fe2 1.921(3) 4_566 ? C7 N7 1.374(4) . ? C7 C8 1.379(4) . ? C7 H7 0.9300 . ? C8 C9 1.391(4) . ? C8 H8 0.9300 . ? C9 C10 1.395(4) . ? C9 H9 0.9300 . ? C10 C11 1.400(4) . ? C10 C15 1.406(4) . ? C11 N7 1.377(4) . ? C11 C12 1.392(5) . ? C12 N8 1.398(4) . ? C12 C13 1.403(4) . ? C13 C14 1.445(4) . ? C13 H13 0.9300 . ? C14 C15 1.341(5) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 O1 1.313(4) . ? C16 N8 1.344(4) . ? C16 C17 1.481(4) . ? C17 N9 1.347(4) . ? C17 C18 1.390(4) . ? C18 C19 1.411(4) . ? C18 H18 0.9300 . ? C19 C20 1.386(4) . ? C19 H19 0.9300 . ? C20 C21 1.437(4) . ? C20 C25 1.442(4) . ? C21 N9 1.357(4) . ? C21 C22 1.406(4) . ? C22 C23 1.442(4) . ? C22 H22 0.9300 . ? C23 C24 1.380(4) . ? C23 H23 0.9300 . ? C24 C25 1.367(4) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 O2 1.355(3) . ? C26 C31 1.399(4) . ? C26 C27 1.402(4) . ? C27 C28 1.386(4) . ? C27 H27 0.9300 . ? C28 C29 1.373(4) . ? C28 H28 0.9300 . ? C29 C30 1.401(4) . ? C29 H29 0.9300 . ? C30 C31 1.382(4) . ? C30 H30 0.9300 . ? C31 C32 1.440(4) . ? C32 N10 1.256(4) . ? C32 H32 0.9300 . ? C33 C34 1.499(4) . ? C33 N10 1.588(4) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 N11 1.534(4) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 N11 1.280(4) . ? C35 C36 1.456(4) . ? C35 H35 0.9300 . ? C36 C41 1.392(4) . ? C36 C37 1.395(4) . ? C37 C38 1.383(4) . ? C37 H37 0.9300 . ? C38 C39 1.385(5) . ? C38 H38 0.9300 . ? C39 C40 1.381(4) . ? C39 H39 0.9300 . ? C40 C41 1.411(4) . ? C40 H40 0.9300 . ? C41 O3 1.350(3) . ? C42 N12 1.376(4) . ? C42 C43 1.393(4) . ? C42 H42 0.9300 . ? C43 C44 1.392(4) . ? C43 H43 0.9300 . ? C44 C45 1.413(4) . ? C44 H44 0.9300 . ? C45 C50 1.389(4) . ? C45 C46 1.394(4) . ? C46 C47 1.386(5) . ? C46 N12 1.390(4) . ? C47 N13 1.324(4) . ? C47 C48 1.401(4) . ? C48 C49 1.394(4) . ? C48 H48 0.9300 . ? C49 C50 1.376(4) . ? C49 H49 0.9300 . ? C50 H50 0.9300 . ? C51 O4 1.317(4) . ? C51 N13 1.359(4) . ? C51 C52 1.510(5) . ? C52 N14 1.381(4) . ? C52 C53 1.384(4) . ? C53 C54 1.378(5) . ? C53 H53 0.9300 . ? C54 C55 1.397(5) . ? C54 H54 0.9300 . ? C55 C56 1.389(4) . ? C55 C60 1.402(4) . ? C56 N14 1.386(4) . ? C56 C57 1.397(5) . ? C57 C58 1.391(4) . ? C57 H57 0.9300 . ? C58 C59 1.401(4) . ? C58 H58 0.9300 . ? C59 C60 1.365(4) . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C61 O5 1.334(3) . ? C61 C62 1.387(4) . ? C61 C66 1.410(4) . ? C62 C63 1.388(4) . ? C62 H62 0.9300 . ? C63 C64 1.403(4) . ? C63 H63 0.9300 . ? C64 C65 1.387(5) . ? C64 H64 0.9300 . ? C65 C66 1.383(4) . ? C65 H65 0.9300 . ? C66 C67 1.475(4) . ? C67 N15 1.262(4) . ? C67 H67 0.9300 . ? C68 N15 1.482(4) . ? C68 C69 1.543(4) . ? C68 H68A 0.9700 . ? C68 H68B 0.9700 . ? C69 N16 1.428(4) . ? C69 H69A 0.9700 . ? C69 H69B 0.9700 . ? C70 N16 1.303(4) . ? C70 C71 1.463(4) . ? C70 H70 0.9300 . ? C71 C76 1.407(4) . ? C71 C72 1.458(4) . ? C72 C73 1.387(4) . ? C72 H72 0.9300 . ? C73 C74 1.367(5) . ? C73 H73 0.9300 . ? C74 C75 1.403(4) . ? C74 H74 0.9300 . ? C75 C76 1.430(4) . ? C75 H75 0.9300 . ? C76 O6 1.310(3) . ? C77 C78 1.417(5) . ? C77 H77A 0.9600 . ? C77 H77B 0.9600 . ? C77 H77C 0.9600 . ? C78 N17 1.197(4) . ? C79 C80 1.481(5) . ? C79 H79B 0.9600 . ? C79 H79C 0.9600 . ? C79 H79A 0.9600 . ? C80 N18 1.153(4) . ? C81 C82 1.444(5) . ? C81 H81B 0.9600 . ? C81 H81C 0.9600 . ? C81 H81A 0.9600 . ? C82 N19 1.166(4) . ? Fe1 N8 1.893(3) . ? Fe1 N7 1.995(2) . ? Fe1 N9 2.017(2) . ? Fe2 N13 1.867(3) . ? Fe2 C6 1.921(3) 4_565 ? Fe2 N14 1.957(3) . ? Fe2 N12 2.131(2) . ? Mn1 O3 1.893(2) . ? Mn1 O2 1.9053(19) . ? Mn1 N10 1.971(3) . ? Mn1 N11 2.006(3) . ? Mn1 N3 2.250(3) . ? Mn1 N4 2.281(3) . ? Mn2 O5 1.878(2) . ? Mn2 O6 1.891(2) . ? Mn2 N15 1.976(2) . ? Mn2 N16 1.984(2) . ? Mn2 N6 2.298(2) . ? Mn2 N5 2.320(3) . ? O1W H1WD 0.8500 . ? O1W H1WA 0.8500 . ? O1W H1WB 0.8500 . ? O1W H1WC 0.8500 . ? O2W H2WD 0.8500 . ? O2W H2WA 0.8499 . ? O2W H2WB 0.8500 . ? O2W H2WC 0.8501 . ? O3W H3WD 0.8501 . ? O3W H3WA 0.8500 . ? O3W H3WB 0.8500 . ? O3W H3WC 0.8500 . ? 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 N1 C1 Fe1 177.9(3) . . ? N2 C2 Fe1 179.3(3) . . ? N3 C3 Fe1 172.7(3) . . ? N4 C4 Fe2 178.5(3) . . ? N5 C5 Fe2 173.2(3) . . ? N6 C6 Fe2 174.8(3) . 4_566 ? N7 C7 C8 120.9(3) . . ? N7 C7 H7 119.6 . . ? C8 C7 H7 119.6 . . ? C7 C8 C9 120.0(3) . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? C8 C9 C10 119.7(3) . . ? C8 C9 H9 120.2 . . ? C10 C9 H9 120.2 . . ? C9 C10 C11 119.1(3) . . ? C9 C10 C15 124.0(3) . . ? C11 C10 C15 116.9(3) . . ? N7 C11 C12 116.6(3) . . ? N7 C11 C10 120.6(3) . . ? C12 C11 C10 122.6(3) . . ? C11 C12 N8 113.4(3) . . ? C11 C12 C13 119.0(3) . . ? N8 C12 C13 127.5(3) . . ? C12 C13 C14 118.1(3) . . ? C12 C13 H13 120.9 . . ? C14 C13 H13 120.9 . . ? C15 C14 C13 120.6(3) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C14 C15 C10 122.5(3) . . ? C14 C15 H15 118.8 . . ? C10 C15 H15 118.8 . . ? O1 C16 N8 126.3(3) . . ? O1 C16 C17 120.4(2) . . ? N8 C16 C17 113.3(3) . . ? N9 C17 C18 125.4(3) . . ? N9 C17 C16 114.9(2) . . ? C18 C17 C16 119.7(3) . . ? C17 C18 C19 117.9(3) . . ? C17 C18 H18 121.0 . . ? C19 C18 H18 121.0 . . ? C20 C19 C18 118.2(3) . . ? C20 C19 H19 120.9 . . ? C18 C19 H19 120.9 . . ? C19 C20 C21 119.7(3) . . ? C19 C20 C25 120.4(3) . . ? C21 C20 C25 119.9(3) . . ? N9 C21 C22 121.0(3) . . ? N9 C21 C20 121.7(3) . . ? C22 C21 C20 117.3(3) . . ? C21 C22 C23 118.3(3) . . ? C21 C22 H22 120.9 . . ? C23 C22 H22 120.9 . . ? C24 C23 C22 125.3(3) . . ? C24 C23 H23 117.3 . . ? C22 C23 H23 117.3 . . ? C25 C24 C23 114.8(3) . . ? C25 C24 H24 122.6 . . ? C23 C24 H24 122.6 . . ? C24 C25 C20 123.3(3) . . ? C24 C25 H25 118.4 . . ? C20 C25 H25 118.4 . . ? O2 C26 C31 125.9(3) . . ? O2 C26 C27 114.8(3) . . ? C31 C26 C27 119.0(3) . . ? C28 C27 C26 120.0(3) . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C29 C28 C27 120.9(3) . . ? C29 C28 H28 119.5 . . ? C27 C28 H28 119.5 . . ? C28 C29 C30 119.6(3) . . ? C28 C29 H29 120.2 . . ? C30 C29 H29 120.2 . . ? C31 C30 C29 120.1(3) . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C31 C26 120.4(3) . . ? C30 C31 C32 118.6(3) . . ? C26 C31 C32 120.9(3) . . ? N10 C32 C31 126.7(3) . . ? N10 C32 H32 116.6 . . ? C31 C32 H32 116.6 . . ? C34 C33 N10 101.7(2) . . ? C34 C33 H33A 111.4 . . ? N10 C33 H33A 111.4 . . ? C34 C33 H33B 111.4 . . ? N10 C33 H33B 111.4 . . ? H33A C33 H33B 109.3 . . ? C33 C34 N11 106.6(2) . . ? C33 C34 H34A 110.4 . . ? N11 C34 H34A 110.4 . . ? C33 C34 H34B 110.4 . . ? N11 C34 H34B 110.4 . . ? H34A C34 H34B 108.6 . . ? N11 C35 C36 122.5(3) . . ? N11 C35 H35 118.8 . . ? C36 C35 H35 118.8 . . ? C41 C36 C37 120.2(3) . . ? C41 C36 C35 125.2(3) . . ? C37 C36 C35 114.6(3) . . ? C38 C37 C36 120.1(3) . . ? C38 C37 H37 120.0 . . ? C36 C37 H37 120.0 . . ? C37 C38 C39 119.9(3) . . ? C37 C38 H38 120.0 . . ? C39 C38 H38 120.0 . . ? C40 C39 C38 120.8(3) . . ? C40 C39 H39 119.6 . . ? C38 C39 H39 119.6 . . ? C39 C40 C41 119.7(3) . . ? C39 C40 H40 120.1 . . ? C41 C40 H40 120.1 . . ? O3 C41 C36 121.6(3) . . ? O3 C41 C40 119.1(3) . . ? C36 C41 C40 119.2(3) . . ? N12 C42 C43 121.0(3) . . ? N12 C42 H42 119.5 . . ? C43 C42 H42 119.5 . . ? C44 C43 C42 119.8(3) . . ? C44 C43 H43 120.1 . . ? C42 C43 H43 120.1 . . ? C43 C44 C45 119.1(3) . . ? C43 C44 H44 120.4 . . ? C45 C44 H44 120.4 . . ? C50 C45 C46 114.3(3) . . ? C50 C45 C44 125.6(3) . . ? C46 C45 C44 120.1(3) . . ? C47 C46 N12 114.0(3) . . ? C47 C46 C45 126.0(3) . . ? N12 C46 C45 119.8(3) . . ? N13 C47 C46 114.1(3) . . ? N13 C47 C48 128.9(3) . . ? C46 C47 C48 116.8(3) . . ? C49 C48 C47 119.3(3) . . ? C49 C48 H48 120.4 . . ? C47 C48 H48 120.4 . . ? C50 C49 C48 120.9(3) . . ? C50 C49 H49 119.6 . . ? C48 C49 H49 119.6 . . ? C49 C50 C45 122.7(3) . . ? C49 C50 H50 118.7 . . ? C45 C50 H50 118.7 . . ? O4 C51 N13 131.7(3) . . ? O4 C51 C52 116.9(3) . . ? N13 C51 C52 111.3(3) . . ? N14 C52 C53 119.9(3) . . ? N14 C52 C51 114.2(3) . . ? C53 C52 C51 125.7(3) . . ? C54 C53 C52 120.9(3) . . ? C54 C53 H53 119.5 . . ? C52 C53 H53 119.5 . . ? C53 C54 C55 119.6(3) . . ? C53 C54 H54 120.2 . . ? C55 C54 H54 120.2 . . ? C56 C55 C54 119.1(3) . . ? C56 C55 C60 119.2(3) . . ? C54 C55 C60 121.5(3) . . ? N14 C56 C55 120.9(3) . . ? N14 C56 C57 119.0(3) . . ? C55 C56 C57 120.0(3) . . ? C58 C57 C56 119.7(3) . . ? C58 C57 H57 120.2 . . ? C56 C57 H57 120.2 . . ? C57 C58 C59 120.2(3) . . ? C57 C58 H58 119.9 . . ? C59 C58 H58 119.9 . . ? C60 C59 C58 119.6(3) . . ? C60 C59 H59 120.2 . . ? C58 C59 H59 120.2 . . ? C59 C60 C55 121.2(3) . . ? C59 C60 H60 119.4 . . ? C55 C60 H60 119.4 . . ? O5 C61 C62 118.5(3) . . ? O5 C61 C66 122.2(3) . . ? C62 C61 C66 119.2(3) . . ? C61 C62 C63 120.8(3) . . ? C61 C62 H62 119.6 . . ? C63 C62 H62 119.6 . . ? C62 C63 C64 119.5(3) . . ? C62 C63 H63 120.3 . . ? C64 C63 H63 120.3 . . ? C65 C64 C63 120.3(3) . . ? C65 C64 H64 119.9 . . ? C63 C64 H64 119.9 . . ? C66 C65 C64 119.9(3) . . ? C66 C65 H65 120.0 . . ? C64 C65 H65 120.0 . . ? C65 C66 C61 120.3(3) . . ? C65 C66 C67 116.8(3) . . ? C61 C66 C67 122.5(3) . . ? N15 C67 C66 124.0(3) . . ? N15 C67 H67 118.0 . . ? C66 C67 H67 118.0 . . ? N15 C68 C69 106.6(2) . . ? N15 C68 H68A 110.4 . . ? C69 C68 H68A 110.4 . . ? N15 C68 H68B 110.4 . . ? C69 C68 H68B 110.4 . . ? H68A C68 H68B 108.6 . . ? N16 C69 C68 107.4(2) . . ? N16 C69 H69A 110.2 . . ? C68 C69 H69A 110.2 . . ? N16 C69 H69B 110.2 . . ? C68 C69 H69B 110.2 . . ? H69A C69 H69B 108.5 . . ? N16 C70 C71 124.6(3) . . ? N16 C70 H70 117.7 . . ? C71 C70 H70 117.7 . . ? C76 C71 C72 121.4(3) . . ? C76 C71 C70 122.2(3) . . ? C72 C71 C70 116.3(3) . . ? C73 C72 C71 120.7(3) . . ? C73 C72 H72 119.7 . . ? C71 C72 H72 119.7 . . ? C74 C73 C72 116.3(3) . . ? C74 C73 H73 121.8 . . ? C72 C73 H73 121.8 . . ? C73 C74 C75 125.6(3) . . ? C73 C74 H74 117.2 . . ? C75 C74 H74 117.2 . . ? C74 C75 C76 119.4(3) . . ? C74 C75 H75 120.3 . . ? C76 C75 H75 120.3 . . ? O6 C76 C71 126.0(3) . . ? O6 C76 C75 117.8(3) . . ? C71 C76 C75 116.2(3) . . ? C78 C77 H77A 109.5 . . ? C78 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C78 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? N17 C78 C77 179.1(4) . . ? C80 C79 H79B 109.5 . . ? C80 C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C80 C79 H79A 109.5 . . ? H79B C79 H79A 109.5 . . ? H79C C79 H79A 109.5 . . ? N18 C80 C79 176.9(4) . . ? C82 C81 H81B 109.5 . . ? C82 C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C82 C81 H81A 109.5 . . ? H81B C81 H81A 109.5 . . ? H81C C81 H81A 109.5 . . ? N19 C82 C81 179.5(4) . . ? N8 Fe1 C3 172.16(11) . . ? N8 Fe1 C1 92.15(13) . . ? C3 Fe1 C1 88.14(13) . . ? N8 Fe1 C2 95.16(12) . . ? C3 Fe1 C2 84.90(13) . . ? C1 Fe1 C2 172.39(13) . . ? N8 Fe1 N7 82.47(11) . . ? C3 Fe1 N7 89.70(11) . . ? C1 Fe1 N7 91.65(11) . . ? C2 Fe1 N7 91.38(11) . . ? N8 Fe1 N9 82.46(10) . . ? C3 Fe1 N9 105.37(11) . . ? C1 Fe1 N9 87.60(11) . . ? C2 Fe1 N9 91.28(10) . . ? N7 Fe1 N9 164.87(10) . . ? N13 Fe2 C4 163.58(13) . . ? N13 Fe2 C6 95.85(12) . 4_565 ? C4 Fe2 C6 85.21(13) . 4_565 ? N13 Fe2 N14 84.76(11) . . ? C4 Fe2 N14 111.66(12) . . ? C6 Fe2 N14 88.99(12) 4_565 . ? N13 Fe2 C5 96.65(12) . . ? C4 Fe2 C5 82.16(13) . . ? C6 Fe2 C5 167.29(12) 4_565 . ? N14 Fe2 C5 94.40(12) . . ? N13 Fe2 N12 76.98(10) . . ? C4 Fe2 N12 86.60(12) . . ? C6 Fe2 N12 93.46(11) 4_565 . ? N14 Fe2 N12 161.73(11) . . ? C5 Fe2 N12 87.15(11) . . ? O3 Mn1 O2 95.89(9) . . ? O3 Mn1 N10 171.88(10) . . ? O2 Mn1 N10 92.21(9) . . ? O3 Mn1 N11 89.63(9) . . ? O2 Mn1 N11 174.45(9) . . ? N10 Mn1 N11 82.26(10) . . ? O3 Mn1 N3 90.77(9) . . ? O2 Mn1 N3 89.74(9) . . ? N10 Mn1 N3 88.85(10) . . ? N11 Mn1 N3 89.63(10) . . ? O3 Mn1 N4 89.54(9) . . ? O2 Mn1 N4 93.29(9) . . ? N10 Mn1 N4 90.41(10) . . ? N11 Mn1 N4 87.30(10) . . ? N3 Mn1 N4 176.91(10) . . ? O5 Mn2 O6 94.41(9) . . ? O5 Mn2 N15 90.89(10) . . ? O6 Mn2 N15 174.44(10) . . ? O5 Mn2 N16 172.07(10) . . ? O6 Mn2 N16 92.76(9) . . ? N15 Mn2 N16 82.06(10) . . ? O5 Mn2 N6 92.15(9) . . ? O6 Mn2 N6 90.41(9) . . ? N15 Mn2 N6 91.06(9) . . ? N16 Mn2 N6 84.39(10) . . ? O5 Mn2 N5 94.14(8) . . ? O6 Mn2 N5 93.11(9) . . ? N15 Mn2 N5 84.82(9) . . ? N16 Mn2 N5 88.86(9) . . ? N6 Mn2 N5 172.53(9) . . ? C3 N3 Mn1 162.9(2) . . ? C4 N4 Mn1 162.4(3) . . ? C5 N5 Mn2 157.8(2) . . ? C6 N6 Mn2 155.9(2) . . ? C7 N7 C11 119.7(2) . . ? C7 N7 Fe1 128.6(2) . . ? C11 N7 Fe1 111.59(19) . . ? C16 N8 C12 126.4(3) . . ? C16 N8 Fe1 117.1(2) . . ? C12 N8 Fe1 115.9(2) . . ? C17 N9 C21 116.8(2) . . ? C17 N9 Fe1 111.99(18) . . ? C21 N9 Fe1 131.2(2) . . ? C32 N10 C33 120.6(3) . . ? C32 N10 Mn1 125.9(2) . . ? C33 N10 Mn1 113.58(17) . . ? C35 N11 C34 121.4(3) . . ? C35 N11 Mn1 127.6(2) . . ? C34 N11 Mn1 110.98(18) . . ? C42 N12 C46 120.1(3) . . ? C42 N12 Fe2 128.7(2) . . ? C46 N12 Fe2 111.2(2) . . ? C47 N13 C51 119.2(3) . . ? C47 N13 Fe2 123.3(2) . . ? C51 N13 Fe2 117.3(2) . . ? C52 N14 C56 119.5(3) . . ? C52 N14 Fe2 111.6(2) . . ? C56 N14 Fe2 128.8(2) . . ? C67 N15 C68 119.3(2) . . ? C67 N15 Mn2 127.8(2) . . ? C68 N15 Mn2 112.95(17) . . ? C70 N16 C69 119.7(3) . . ? C70 N16 Mn2 125.3(2) . . ? C69 N16 Mn2 114.92(19) . . ? C26 O2 Mn1 123.25(18) . . ? C41 O3 Mn1 128.0(2) . . ? C61 O5 Mn2 128.22(19) . . ? C76 O6 Mn2 126.97(19) . . ? H1WD O1W H1WA 109.5 . . ? H1WD O1W H1WB 109.5 . . ? H1WA O1W H1WB 109.5 . . ? H1WD O1W H1WC 109.5 . . ? H1WA O1W H1WC 109.5 . . ? H1WB O1W H1WC 109.5 . . ? H2WD O2W H2WA 109.5 . . ? H2WD O2W H2WB 109.5 . . ? H2WA O2W H2WB 109.5 . . ? H2WD O2W H2WC 109.5 . . ? H2WA O2W H2WC 109.5 . . ? H2WB O2W H2WC 109.5 . . ? H3WD O3W H3WA 109.5 . . ? H3WD O3W H3WB 109.5 . . ? H3WA O3W H3WB 109.5 . . ? H3WD O3W H3WC 109.5 . . ? H3WA O3W H3WC 109.5 . . ? H3WB O3W H3WC 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 N7 C7 C8 C9 0.1(5) . . . . ? C7 C8 C9 C10 -0.6(4) . . . . ? C8 C9 C10 C11 0.6(4) . . . . ? C8 C9 C10 C15 -179.1(3) . . . . ? C9 C10 C11 N7 0.1(5) . . . . ? C15 C10 C11 N7 179.8(3) . . . . ? C9 C10 C11 C12 175.6(3) . . . . ? C15 C10 C11 C12 -4.8(5) . . . . ? N7 C11 C12 N8 -0.4(4) . . . . ? C10 C11 C12 N8 -176.1(3) . . . . ? N7 C11 C12 C13 -177.7(3) . . . . ? C10 C11 C12 C13 6.6(5) . . . . ? C11 C12 C13 C14 -5.2(5) . . . . ? N8 C12 C13 C14 177.9(3) . . . . ? C12 C13 C14 C15 2.4(5) . . . . ? C13 C14 C15 C10 -0.6(5) . . . . ? C9 C10 C15 C14 -178.6(3) . . . . ? C11 C10 C15 C14 1.7(5) . . . . ? O1 C16 C17 N9 180.0(2) . . . . ? N8 C16 C17 N9 -0.7(4) . . . . ? O1 C16 C17 C18 -2.1(4) . . . . ? N8 C16 C17 C18 177.3(3) . . . . ? N9 C17 C18 C19 -5.3(5) . . . . ? C16 C17 C18 C19 177.0(3) . . . . ? C17 C18 C19 C20 5.6(4) . . . . ? C18 C19 C20 C21 -1.4(4) . . . . ? C18 C19 C20 C25 179.6(3) . . . . ? C19 C20 C21 N9 -3.9(4) . . . . ? C25 C20 C21 N9 175.1(3) . . . . ? C19 C20 C21 C22 178.3(3) . . . . ? C25 C20 C21 C22 -2.6(4) . . . . ? N9 C21 C22 C23 -176.7(3) . . . . ? C20 C21 C22 C23 1.1(4) . . . . ? C21 C22 C23 C24 7.0(5) . . . . ? C22 C23 C24 C25 -12.5(5) . . . . ? C23 C24 C25 C20 10.6(4) . . . . ? C19 C20 C25 C24 175.5(3) . . . . ? C21 C20 C25 C24 -3.5(4) . . . . ? O2 C26 C27 C28 172.4(3) . . . . ? C31 C26 C27 C28 -1.0(5) . . . . ? C26 C27 C28 C29 0.9(5) . . . . ? C27 C28 C29 C30 -0.7(5) . . . . ? C28 C29 C30 C31 0.6(5) . . . . ? C29 C30 C31 C26 -0.7(5) . . . . ? C29 C30 C31 C32 -179.0(3) . . . . ? O2 C26 C31 C30 -171.7(3) . . . . ? C27 C26 C31 C30 0.9(5) . . . . ? O2 C26 C31 C32 6.5(5) . . . . ? C27 C26 C31 C32 179.1(3) . . . . ? C30 C31 C32 N10 -176.4(3) . . . . ? C26 C31 C32 N10 5.3(5) . . . . ? N10 C33 C34 N11 -51.7(3) . . . . ? N11 C35 C36 C41 5.8(5) . . . . ? N11 C35 C36 C37 -175.1(3) . . . . ? C41 C36 C37 C38 0.1(4) . . . . ? C35 C36 C37 C38 -179.1(3) . . . . ? C36 C37 C38 C39 0.8(5) . . . . ? C37 C38 C39 C40 -1.6(5) . . . . ? C38 C39 C40 C41 1.4(5) . . . . ? C37 C36 C41 O3 -175.8(3) . . . . ? C35 C36 C41 O3 3.3(5) . . . . ? C37 C36 C41 C40 -0.3(4) . . . . ? C35 C36 C41 C40 178.8(3) . . . . ? C39 C40 C41 O3 175.1(3) . . . . ? C39 C40 C41 C36 -0.4(4) . . . . ? N12 C42 C43 C44 2.2(5) . . . . ? C42 C43 C44 C45 -2.5(5) . . . . ? C43 C44 C45 C50 -177.9(3) . . . . ? C43 C44 C45 C46 1.9(5) . . . . ? C50 C45 C46 C47 3.7(5) . . . . ? C44 C45 C46 C47 -176.2(3) . . . . ? C50 C45 C46 N12 178.9(3) . . . . ? C44 C45 C46 N12 -1.0(4) . . . . ? N12 C46 C47 N13 6.2(4) . . . . ? C45 C46 C47 N13 -178.5(3) . . . . ? N12 C46 C47 C48 -178.5(3) . . . . ? C45 C46 C47 C48 -3.1(5) . . . . ? N13 C47 C48 C49 174.5(3) . . . . ? C46 C47 C48 C49 0.0(5) . . . . ? C47 C48 C49 C50 2.2(5) . . . . ? C48 C49 C50 C45 -1.4(5) . . . . ? C46 C45 C50 C49 -1.4(5) . . . . ? C44 C45 C50 C49 178.5(3) . . . . ? O4 C51 C52 N14 170.5(3) . . . . ? N13 C51 C52 N14 -9.1(4) . . . . ? O4 C51 C52 C53 -5.1(5) . . . . ? N13 C51 C52 C53 175.3(3) . . . . ? N14 C52 C53 C54 -1.5(5) . . . . ? C51 C52 C53 C54 173.9(3) . . . . ? C52 C53 C54 C55 1.8(5) . . . . ? C53 C54 C55 C56 -2.0(5) . . . . ? C53 C54 C55 C60 -178.1(3) . . . . ? C54 C55 C56 N14 2.0(5) . . . . ? C60 C55 C56 N14 178.1(3) . . . . ? C54 C55 C56 C57 178.6(3) . . . . ? C60 C55 C56 C57 -5.2(5) . . . . ? N14 C56 C57 C58 -178.4(3) . . . . ? C55 C56 C57 C58 4.8(5) . . . . ? C56 C57 C58 C59 -2.3(5) . . . . ? C57 C58 C59 C60 0.1(5) . . . . ? C58 C59 C60 C55 -0.5(5) . . . . ? C56 C55 C60 C59 3.1(5) . . . . ? C54 C55 C60 C59 179.1(3) . . . . ? O5 C61 C62 C63 -176.3(3) . . . . ? C66 C61 C62 C63 -0.3(5) . . . . ? C61 C62 C63 C64 0.4(5) . . . . ? C62 C63 C64 C65 -0.2(5) . . . . ? C63 C64 C65 C66 0.0(5) . . . . ? C64 C65 C66 C61 0.0(5) . . . . ? C64 C65 C66 C67 -172.9(3) . . . . ? O5 C61 C66 C65 176.0(3) . . . . ? C62 C61 C66 C65 0.1(5) . . . . ? O5 C61 C66 C67 -11.5(5) . . . . ? C62 C61 C66 C67 172.6(3) . . . . ? C65 C66 C67 N15 172.3(3) . . . . ? C61 C66 C67 N15 -0.4(5) . . . . ? N15 C68 C69 N16 42.7(3) . . . . ? N16 C70 C71 C76 -3.6(5) . . . . ? N16 C70 C71 C72 173.1(3) . . . . ? C76 C71 C72 C73 -6.9(5) . . . . ? C70 C71 C72 C73 176.3(3) . . . . ? C71 C72 C73 C74 6.4(5) . . . . ? C72 C73 C74 C75 -4.7(5) . . . . ? C73 C74 C75 C76 3.0(5) . . . . ? C72 C71 C76 O6 -176.7(3) . . . . ? C70 C71 C76 O6 -0.1(5) . . . . ? C72 C71 C76 C75 4.9(4) . . . . ? C70 C71 C76 C75 -178.5(3) . . . . ? C74 C75 C76 O6 178.6(3) . . . . ? C74 C75 C76 C71 -2.9(4) . . . . ? O3 Mn1 N3 C3 -72.3(8) . . . . ? O2 Mn1 N3 C3 -168.2(8) . . . . ? N10 Mn1 N3 C3 99.6(8) . . . . ? N11 Mn1 N3 C3 17.4(8) . . . . ? O5 Mn2 N5 C5 73.9(6) . . . . ? O6 Mn2 N5 C5 168.5(6) . . . . ? N15 Mn2 N5 C5 -16.7(6) . . . . ? N16 Mn2 N5 C5 -98.8(6) . . . . ? O5 Mn2 N6 C6 152.5(6) . . . . ? O6 Mn2 N6 C6 58.1(6) . . . . ? N15 Mn2 N6 C6 -116.5(6) . . . . ? N16 Mn2 N6 C6 -34.6(6) . . . . ? C8 C7 N7 Fe1 -177.1(2) . . . . ? C12 C11 N7 C7 -176.4(3) . . . . ? C10 C11 N7 C7 -0.7(4) . . . . ? C12 C11 N7 Fe1 1.7(3) . . . . ? C10 C11 N7 Fe1 177.4(2) . . . . ? N8 Fe1 N7 C7 176.1(3) . . . . ? C3 Fe1 N7 C7 -3.8(3) . . . . ? C1 Fe1 N7 C7 -92.0(3) . . . . ? C2 Fe1 N7 C7 81.1(3) . . . . ? N9 Fe1 N7 C7 -178.9(3) . . . . ? N8 Fe1 N7 C11 -1.7(2) . . . . ? C3 Fe1 N7 C11 178.3(2) . . . . ? C1 Fe1 N7 C11 90.2(2) . . . . ? C2 Fe1 N7 C11 -96.8(2) . . . . ? N9 Fe1 N7 C11 3.3(5) . . . . ? O1 C16 N8 C12 -5.0(5) . . . . ? C17 C16 N8 C12 175.7(3) . . . . ? O1 C16 N8 Fe1 -176.1(2) . . . . ? C17 C16 N8 Fe1 4.6(3) . . . . ? C11 C12 N8 C16 -172.3(3) . . . . ? C13 C12 N8 C16 4.7(5) . . . . ? C11 C12 N8 Fe1 -1.1(4) . . . . ? C13 C12 N8 Fe1 175.9(3) . . . . ? C1 Fe1 N8 C16 82.2(2) . . . . ? C2 Fe1 N8 C16 -95.7(2) . . . . ? N7 Fe1 N8 C16 173.6(2) . . . . ? N9 Fe1 N8 C16 -5.1(2) . . . . ? C1 Fe1 N8 C12 -89.8(2) . . . . ? C2 Fe1 N8 C12 92.3(2) . . . . ? N7 Fe1 N8 C12 1.6(2) . . . . ? N9 Fe1 N8 C12 -177.1(2) . . . . ? C18 C17 N9 C21 0.1(4) . . . . ? C16 C17 N9 C21 178.0(2) . . . . ? C18 C17 N9 Fe1 179.0(2) . . . . ? C16 C17 N9 Fe1 -3.2(3) . . . . ? C22 C21 N9 C17 -177.8(3) . . . . ? C20 C21 N9 C17 4.5(4) . . . . ? C22 C21 N9 Fe1 3.6(4) . . . . ? C20 C21 N9 Fe1 -174.1(2) . . . . ? N8 Fe1 N9 C17 4.4(2) . . . . ? C3 Fe1 N9 C17 -175.5(2) . . . . ? C1 Fe1 N9 C17 -88.1(2) . . . . ? C2 Fe1 N9 C17 99.4(2) . . . . ? N7 Fe1 N9 C17 -0.6(5) . . . . ? N8 Fe1 N9 C21 -176.9(3) . . . . ? C3 Fe1 N9 C21 3.2(3) . . . . ? C1 Fe1 N9 C21 90.6(3) . . . . ? C2 Fe1 N9 C21 -81.9(3) . . . . ? N7 Fe1 N9 C21 178.0(3) . . . . ? C31 C32 N10 C33 -178.5(3) . . . . ? C31 C32 N10 Mn1 2.8(5) . . . . ? C34 C33 N10 C32 -138.1(3) . . . . ? C34 C33 N10 Mn1 40.7(3) . . . . ? O2 Mn1 N10 C32 -14.8(3) . . . . ? N11 Mn1 N10 C32 164.7(3) . . . . ? N3 Mn1 N10 C32 74.9(3) . . . . ? N4 Mn1 N10 C32 -108.1(3) . . . . ? O2 Mn1 N10 C33 166.4(2) . . . . ? N11 Mn1 N10 C33 -14.1(2) . . . . ? N3 Mn1 N10 C33 -103.9(2) . . . . ? N4 Mn1 N10 C33 73.1(2) . . . . ? C36 C35 N11 C34 -175.4(3) . . . . ? C36 C35 N11 Mn1 5.5(5) . . . . ? C33 C34 N11 C35 -134.8(3) . . . . ? C33 C34 N11 Mn1 44.4(3) . . . . ? O3 Mn1 N11 C35 -17.3(3) . . . . ? N10 Mn1 N11 C35 163.1(3) . . . . ? N3 Mn1 N11 C35 -108.0(3) . . . . ? N4 Mn1 N11 C35 72.3(3) . . . . ? O3 Mn1 N11 C34 163.5(2) . . . . ? N10 Mn1 N11 C34 -16.1(2) . . . . ? N3 Mn1 N11 C34 72.8(2) . . . . ? N4 Mn1 N11 C34 -106.9(2) . . . . ? C43 C42 N12 C46 -1.3(4) . . . . ? C43 C42 N12 Fe2 178.2(2) . . . . ? C47 C46 N12 C42 176.4(3) . . . . ? C45 C46 N12 C42 0.7(4) . . . . ? C47 C46 N12 Fe2 -3.2(3) . . . . ? C45 C46 N12 Fe2 -178.9(2) . . . . ? N13 Fe2 N12 C42 -179.7(3) . . . . ? C4 Fe2 N12 C42 0.2(3) . . . . ? C6 Fe2 N12 C42 85.1(3) 4_565 . . . ? N14 Fe2 N12 C42 -177.6(3) . . . . ? C5 Fe2 N12 C42 -82.2(3) . . . . ? N13 Fe2 N12 C46 -0.2(2) . . . . ? C4 Fe2 N12 C46 179.6(2) . . . . ? C6 Fe2 N12 C46 -95.4(2) 4_565 . . . ? N14 Fe2 N12 C46 1.9(5) . . . . ? C5 Fe2 N12 C46 97.3(2) . . . . ? C46 C47 N13 C51 178.0(3) . . . . ? C48 C47 N13 C51 3.3(5) . . . . ? C46 C47 N13 Fe2 -7.0(4) . . . . ? C48 C47 N13 Fe2 178.3(3) . . . . ? O4 C51 N13 C47 0.7(6) . . . . ? C52 C51 N13 C47 -179.7(3) . . . . ? O4 C51 N13 Fe2 -174.6(3) . . . . ? C52 C51 N13 Fe2 5.0(4) . . . . ? C4 Fe2 N13 C47 3.3(6) . . . . ? C6 Fe2 N13 C47 96.2(3) 4_565 . . . ? N14 Fe2 N13 C47 -175.4(3) . . . . ? C5 Fe2 N13 C47 -81.5(3) . . . . ? N12 Fe2 N13 C47 4.0(3) . . . . ? C4 Fe2 N13 C51 178.4(4) . . . . ? C6 Fe2 N13 C51 -88.7(3) 4_565 . . . ? N14 Fe2 N13 C51 -0.2(2) . . . . ? C5 Fe2 N13 C51 93.6(3) . . . . ? N12 Fe2 N13 C51 179.1(3) . . . . ? C53 C52 N14 C56 1.4(5) . . . . ? C51 C52 N14 C56 -174.5(3) . . . . ? C53 C52 N14 Fe2 -175.2(3) . . . . ? C51 C52 N14 Fe2 8.9(4) . . . . ? C55 C56 N14 C52 -1.7(5) . . . . ? C57 C56 N14 C52 -178.4(3) . . . . ? C55 C56 N14 Fe2 174.3(2) . . . . ? C57 C56 N14 Fe2 -2.4(4) . . . . ? N13 Fe2 N14 C52 -5.0(2) . . . . ? C4 Fe2 N14 C52 175.4(2) . . . . ? C6 Fe2 N14 C52 90.9(2) 4_565 . . . ? C5 Fe2 N14 C52 -101.3(2) . . . . ? N12 Fe2 N14 C52 -7.1(5) . . . . ? N13 Fe2 N14 C56 178.7(3) . . . . ? C4 Fe2 N14 C56 -0.9(3) . . . . ? C6 Fe2 N14 C56 -85.3(3) 4_565 . . . ? C5 Fe2 N14 C56 82.4(3) . . . . ? N12 Fe2 N14 C56 176.7(3) . . . . ? C66 C67 N15 C68 177.1(3) . . . . ? C66 C67 N15 Mn2 -2.2(4) . . . . ? C69 C68 N15 C67 145.1(3) . . . . ? C69 C68 N15 Mn2 -35.5(3) . . . . ? O5 Mn2 N15 C67 10.7(3) . . . . ? N16 Mn2 N15 C67 -165.6(3) . . . . ? N6 Mn2 N15 C67 -81.4(3) . . . . ? N5 Mn2 N15 C67 104.8(3) . . . . ? O5 Mn2 N15 C68 -168.63(19) . . . . ? N16 Mn2 N15 C68 15.02(19) . . . . ? N6 Mn2 N15 C68 99.21(19) . . . . ? N5 Mn2 N15 C68 -74.55(19) . . . . ? C71 C70 N16 C69 178.4(3) . . . . ? C71 C70 N16 Mn2 -5.4(5) . . . . ? C68 C69 N16 C70 143.8(3) . . . . ? C68 C69 N16 Mn2 -32.8(3) . . . . ? O6 Mn2 N16 C70 12.7(3) . . . . ? N15 Mn2 N16 C70 -165.3(3) . . . . ? N6 Mn2 N16 C70 102.8(3) . . . . ? N5 Mn2 N16 C70 -80.4(3) . . . . ? O6 Mn2 N16 C69 -170.9(2) . . . . ? N15 Mn2 N16 C69 11.1(2) . . . . ? N6 Mn2 N16 C69 -80.8(2) . . . . ? N5 Mn2 N16 C69 96.0(2) . . . . ? C31 C26 O2 Mn1 -24.8(4) . . . . ? C27 C26 O2 Mn1 162.3(2) . . . . ? O3 Mn1 O2 C26 -155.1(2) . . . . ? N10 Mn1 O2 C26 24.5(2) . . . . ? N3 Mn1 O2 C26 -64.3(2) . . . . ? N4 Mn1 O2 C26 115.0(2) . . . . ? C36 C41 O3 Mn1 -24.3(4) . . . . ? C40 C41 O3 Mn1 160.3(2) . . . . ? O2 Mn1 O3 C41 -154.0(2) . . . . ? N3 Mn1 O3 C41 116.2(2) . . . . ? N4 Mn1 O3 C41 -60.7(2) . . . . ? C62 C61 O5 Mn2 -157.6(2) . . . . ? C66 C61 O5 Mn2 26.5(4) . . . . ? O6 Mn2 O5 C61 158.9(2) . . . . ? N15 Mn2 O5 C61 -22.8(2) . . . . ? N6 Mn2 O5 C61 68.3(2) . . . . ? N5 Mn2 O5 C61 -107.6(2) . . . . ? C71 C76 O6 Mn2 13.1(4) . . . . ? C75 C76 O6 Mn2 -168.54(19) . . . . ? O5 Mn2 O6 C76 167.0(2) . . . . ? N16 Mn2 O6 C76 -16.4(2) . . . . ? N6 Mn2 O6 C76 -100.8(2) . . . . ? N5 Mn2 O6 C76 72.6(2) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 25.33 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.232 _refine_diff_density_min -0.462 _refine_diff_density_rms 0.044 ###### data_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C78 H56 Fe2 Mn2 N16 O6, 4(H2 O)' _chemical_formula_sum 'C78 H64 Fe2 Mn2 N16 O10' _chemical_formula_weight 1607.03 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' 'Mn' 'Mn' 0.3368 0.7283 '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' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P2(1)/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.6439(15) _cell_length_b 23.7322(17) _cell_length_c 20.535(2) _cell_angle_alpha 90.00 _cell_angle_beta 105.385(3) _cell_angle_gamma 90.00 _cell_volume 8290.4(13) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 5719 _cell_measurement_theta_min 2.11 _cell_measurement_theta_max 24.79 _exptl_crystal_description 'block' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.288 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3304 _exptl_absorpt_coefficient_mu 0.704 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.82 _exptl_absorpt_correction_T_max 0.85 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Bruker Smart Aepex CCD' _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 53089 _diffrn_reflns_av_R_equivalents 0.0511 _diffrn_reflns_av_sigmaI/netI 0.0513 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.20 _diffrn_reflns_theta_max 26.00 _reflns_number_total 16300 _reflns_number_gt 11635 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement 'SHELXTL' _computing_molecular_graphics 'SHELXTL' _computing_publication_material '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^)+(0.06P)^2^+1.99P] 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 16300 _refine_ls_number_parameters 1029 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0824 _refine_ls_R_factor_gt 0.0587 _refine_ls_wR_factor_ref 0.1321 _refine_ls_wR_factor_gt 0.1260 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _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 C1 C 0.19790(18) 0.65996(14) 0.13213(16) 0.0507(8) Uani 1 1 d . . . C2 C 0.19305(16) 0.63384(14) 0.31944(16) 0.0473(7) Uani 1 1 d . . . C3 C 0.19676(18) 0.57303(15) 0.21152(17) 0.0523(8) Uani 1 1 d . . . C4 C 0.2832(2) 0.29515(16) 0.23258(17) 0.0561(8) Uani 1 1 d . . . C5 C 0.3441(2) 0.20405(16) 0.17440(16) 0.0594(9) Uani 1 1 d . . . C6 C 0.2595(2) 0.24544(15) 0.33575(16) 0.0558(8) Uani 1 1 d . . . C7 C 0.36369(19) 0.60299(15) 0.26266(17) 0.0568(9) Uani 1 1 d . . . H7 H 0.3417 0.5668 0.2501 0.068 Uiso 1 1 calc R . . C8 C 0.44443(18) 0.60900(14) 0.28666(17) 0.0526(8) Uani 1 1 d . . . H8 H 0.4773 0.5768 0.2908 0.063 Uiso 1 1 calc R . . C9 C 0.47753(19) 0.66097(15) 0.30451(15) 0.0506(8) Uani 1 1 d . . . H9 H 0.5329 0.6647 0.3210 0.061 Uiso 1 1 calc R . . C10 C 0.42897(19) 0.70842(14) 0.29829(15) 0.0510(8) Uani 1 1 d . . . C11 C 0.34790(19) 0.70073(13) 0.27441(14) 0.0470(7) Uani 1 1 d . . . C12 C 0.29699(19) 0.74916(15) 0.26790(16) 0.0532(8) Uani 1 1 d . . . C13 C 0.32968(19) 0.80093(14) 0.28493(16) 0.0520(8) Uani 1 1 d . . . H13 H 0.2967 0.8332 0.2795 0.062 Uiso 1 1 calc R . . C14 C 0.4099(2) 0.80731(15) 0.31001(17) 0.0580(8) Uani 1 1 d . . . H14 H 0.4310 0.8436 0.3237 0.070 Uiso 1 1 calc R . . C15 C 0.4597(2) 0.76208(15) 0.31546(17) 0.0570(8) Uani 1 1 d . . . H15 H 0.5149 0.7674 0.3309 0.068 Uiso 1 1 calc R . . C16 C 0.1571(2) 0.76615(16) 0.22996(18) 0.0612(9) Uani 1 1 d . . . C17 C 0.08064(19) 0.73634(14) 0.20394(16) 0.0534(8) Uani 1 1 d . . . C18 C 0.00875(18) 0.76368(14) 0.18422(15) 0.0490(7) Uani 1 1 d . . . H18 H 0.0064 0.8037 0.1847 0.059 Uiso 1 1 calc R . . C19 C -0.06022(19) 0.73209(14) 0.16367(16) 0.0551(8) Uani 1 1 d . . . H19 H -0.1098 0.7504 0.1500 0.066 Uiso 1 1 calc R . . C20 C -0.05577(18) 0.67420(15) 0.16335(16) 0.0535(8) Uani 1 1 d . . . C21 C 0.01572(18) 0.64606(14) 0.18418(16) 0.0508(8) Uani 1 1 d . . . C22 C 0.0192(2) 0.58849(16) 0.1847(2) 0.0674(10) Uani 1 1 d . . . H22 H 0.0686 0.5700 0.1996 0.081 Uiso 1 1 calc R . . C23 C -0.04889(19) 0.55712(16) 0.16375(18) 0.0606(9) Uani 1 1 d . . . H23 H -0.0462 0.5171 0.1634 0.073 Uiso 1 1 calc R . . C24 C -0.12138(19) 0.58401(15) 0.14319(18) 0.0589(9) Uani 1 1 d . . . H24 H -0.1682 0.5624 0.1298 0.071 Uiso 1 1 calc R . . C25 C -0.12534(19) 0.64291(15) 0.14225(16) 0.0529(8) Uani 1 1 d . . . H25 H -0.1746 0.6615 0.1275 0.063 Uiso 1 1 calc R . . C26 C 0.0925(2) 0.42473(14) 0.10032(19) 0.0608(9) Uani 1 1 d . . . C27 C 0.0587(2) 0.42950(13) 0.03112(18) 0.0577(9) Uani 1 1 d . . . H27 H 0.0913 0.4362 0.0018 0.069 Uiso 1 1 calc R . . C28 C -0.0210(2) 0.42467(15) 0.00453(17) 0.0621(10) Uani 1 1 d . . . H28 H -0.0435 0.4285 -0.0427 0.075 Uiso 1 1 calc R . . C29 C -0.0688(2) 0.41410(15) 0.0477(2) 0.0665(10) Uani 1 1 d . . . H29 H -0.1239 0.4097 0.0295 0.080 Uiso 1 1 calc R . . C30 C -0.0367(2) 0.40997(14) 0.11654(19) 0.0631(9) Uani 1 1 d . . . H30 H -0.0700 0.4047 0.1456 0.076 Uiso 1 1 calc R . . C31 C 0.0445(2) 0.41356(15) 0.14367(18) 0.0631(9) Uani 1 1 d . . . C32 C 0.0691(2) 0.41144(16) 0.2146(2) 0.0655(10) Uani 1 1 d . . . H32 H 0.0309 0.4077 0.2394 0.079 Uiso 1 1 calc R . . C33 C 0.1634(2) 0.40314(17) 0.3222(2) 0.0683(10) Uani 1 1 d . . . H33A H 0.1759 0.3628 0.3316 0.082 Uiso 1 1 calc R . . H33B H 0.1182 0.4132 0.3399 0.082 Uiso 1 1 calc R . . C34 C 0.2337(2) 0.43935(17) 0.35431(19) 0.0671(10) Uani 1 1 d . . . H34 H 0.2155 0.4784 0.3603 0.081 Uiso 1 1 calc R . . C35 C 0.3613(2) 0.44631(14) 0.33682(19) 0.0614(9) Uani 1 1 d . . . H35 H 0.3791 0.4463 0.3847 0.074 Uiso 1 1 calc R . . C36 C 0.4223(2) 0.45213(15) 0.29918(19) 0.0621(9) Uani 1 1 d . . . C37 C 0.4992(2) 0.45304(15) 0.3354(2) 0.0638(9) Uani 1 1 d . . . H37 H 0.5125 0.4514 0.3833 0.077 Uiso 1 1 calc R . . C38 C 0.5579(2) 0.45643(15) 0.3020(2) 0.0654(10) Uani 1 1 d . . . H38 H 0.6114 0.4567 0.3274 0.079 Uiso 1 1 calc R . . C39 C 0.5396(2) 0.45947(15) 0.2322(2) 0.0639(9) Uani 1 1 d . . . H39 H 0.5801 0.4624 0.2098 0.077 Uiso 1 1 calc R . . C40 C 0.4614(2) 0.45825(15) 0.1954(2) 0.0617(9) Uani 1 1 d . . . H40 H 0.4486 0.4594 0.1475 0.074 Uiso 1 1 calc R . . C41 C 0.4009(2) 0.45529(12) 0.22794(17) 0.0521(8) Uani 1 1 d . . . C42 C 0.4589(2) 0.29629(15) 0.31052(18) 0.0593(9) Uani 1 1 d . . . H42 H 0.4309 0.3289 0.2905 0.071 Uiso 1 1 calc R . . C43 C 0.5367(2) 0.30172(15) 0.34595(17) 0.0629(9) Uani 1 1 d . . . H43 H 0.5612 0.3377 0.3520 0.076 Uiso 1 1 calc R . . C44 C 0.5792(2) 0.25304(16) 0.37305(16) 0.0589(9) Uani 1 1 d . . . H44 H 0.6336 0.2556 0.3958 0.071 Uiso 1 1 calc R . . C45 C 0.5418(2) 0.20195(15) 0.36648(17) 0.0603(9) Uani 1 1 d . . . C46 C 0.4625(2) 0.19661(16) 0.33088(18) 0.0651(10) Uani 1 1 d . . . C47 C 0.42599(19) 0.14480(14) 0.32450(16) 0.0508(8) Uani 1 1 d . . . C48 C 0.4669(2) 0.09699(16) 0.35268(18) 0.0609(9) Uani 1 1 d . . . H48 H 0.4412 0.0615 0.3480 0.073 Uiso 1 1 calc R . . C49 C 0.5458(2) 0.10131(15) 0.38796(18) 0.0597(9) Uani 1 1 d . . . H49 H 0.5738 0.0685 0.4071 0.072 Uiso 1 1 calc R . . C50 C 0.5839(2) 0.15264(16) 0.39541(16) 0.0601(9) Uani 1 1 d . . . H50 H 0.6378 0.1551 0.4196 0.072 Uiso 1 1 calc R . . C51 C 0.3100(2) 0.10183(15) 0.27506(18) 0.0571(9) Uani 1 1 d . . . C52 C 0.2278(2) 0.11556(16) 0.23348(19) 0.0615(9) Uani 1 1 d . . . C53 C 0.1678(2) 0.07516(14) 0.21052(18) 0.0563(8) Uani 1 1 d . . . H53 H 0.1796 0.0361 0.2153 0.068 Uiso 1 1 calc R . . C54 C 0.0925(2) 0.09270(16) 0.18125(19) 0.0621(9) Uani 1 1 d . . . H54 H 0.0520 0.0655 0.1668 0.075 Uiso 1 1 calc R . . C55 C 0.0742(2) 0.14981(16) 0.17238(17) 0.0634(9) Uani 1 1 d . . . C56 C 0.1343(2) 0.18974(15) 0.19596(17) 0.0556(8) Uani 1 1 d . . . C57 C 0.1155(2) 0.24704(15) 0.18717(18) 0.0599(9) Uani 1 1 d . . . H57 H 0.1552 0.2748 0.2020 0.072 Uiso 1 1 calc R . . C58 C 0.03933(19) 0.26298(15) 0.15701(16) 0.0544(8) Uani 1 1 d . . . H58 H 0.0269 0.3019 0.1503 0.065 Uiso 1 1 calc R . . C59 C -0.0191(2) 0.22355(17) 0.13647(18) 0.0635(9) Uani 1 1 d . . . H59 H -0.0716 0.2354 0.1169 0.076 Uiso 1 1 calc R . . C60 C -0.0022(2) 0.16771(15) 0.14401(17) 0.0572(9) Uani 1 1 d . . . H60 H -0.0430 0.1407 0.1297 0.069 Uiso 1 1 calc R . . C61 C 0.44039(19) 0.15135(14) 0.00948(16) 0.0518(8) Uani 1 1 d . . . C62 C 0.4694(2) 0.09662(16) 0.01441(19) 0.0648(10) Uani 1 1 d . . . H62 H 0.4339 0.0657 0.0065 0.078 Uiso 1 1 calc R . . C63 C 0.5498(2) 0.08672(15) 0.03086(18) 0.0571(8) Uani 1 1 d . . . H63 H 0.5695 0.0492 0.0355 0.069 Uiso 1 1 calc R . . C64 C 0.6008(2) 0.13173(16) 0.04036(18) 0.0614(9) Uani 1 1 d . . . H64 H 0.6558 0.1251 0.0499 0.074 Uiso 1 1 calc R . . C65 C 0.5730(2) 0.18655(15) 0.03623(15) 0.0539(8) Uani 1 1 d . . . H65 H 0.6088 0.2172 0.0444 0.065 Uiso 1 1 calc R . . C66 C 0.4918(2) 0.19664(16) 0.01993(17) 0.0589(9) Uani 1 1 d . . . C67 C 0.4660(2) 0.25636(15) 0.01737(15) 0.0522(8) Uani 1 1 d . . . H67 H 0.5043 0.2849 0.0190 0.063 Uiso 1 1 calc R . . C68 C 0.3701(2) 0.33349(15) 0.0112(2) 0.0625(9) Uani 1 1 d . . . H68 H 0.3483 0.3455 -0.0368 0.075 Uiso 1 1 calc R . . C69 C 0.3076(2) 0.33880(14) 0.04808(19) 0.0579(8) Uani 1 1 d . . . H69A H 0.3306 0.3358 0.0975 0.069 Uiso 1 1 calc R . . H69B H 0.2800 0.3754 0.0380 0.069 Uiso 1 1 calc R . . C70 C 0.1785(2) 0.29950(14) 0.02083(15) 0.0498(7) Uani 1 1 d . . . H70 H 0.1624 0.3355 0.0323 0.060 Uiso 1 1 calc R . . C71 C 0.11832(18) 0.25439(13) 0.00109(14) 0.0447(7) Uani 1 1 d . . . C72 C 0.0428(2) 0.27103(15) -0.00587(17) 0.0556(8) Uani 1 1 d . . . H72 H 0.0322 0.3097 0.0001 0.067 Uiso 1 1 calc R . . C73 C -0.0195(2) 0.23298(15) -0.02147(18) 0.0615(9) Uani 1 1 d . . . H73 H -0.0718 0.2450 -0.0250 0.074 Uiso 1 1 calc R . . C74 C -0.0029(2) 0.17687(16) -0.03174(19) 0.0638(9) Uani 1 1 d . . . H74 H -0.0445 0.1503 -0.0434 0.077 Uiso 1 1 calc R . . C75 C 0.0742(2) 0.15922(16) -0.02506(17) 0.0580(9) Uani 1 1 d . . . H75 H 0.0848 0.1207 -0.0315 0.070 Uiso 1 1 calc R . . C76 C 0.13643(19) 0.19843(13) -0.00874(16) 0.0471(7) Uani 1 1 d . . . C77 C 0.2764(2) 0.41559(17) 0.4227(2) 0.0720(10) Uani 1 1 d . . . H77B H 0.3134 0.4437 0.4479 0.108 Uiso 1 1 calc R . . H77C H 0.3051 0.3816 0.4165 0.108 Uiso 1 1 calc R . . H77A H 0.2381 0.4062 0.4480 0.108 Uiso 1 1 calc R . . C78 C 0.4400(2) 0.36977(16) 0.04391(18) 0.0630(9) Uani 1 1 d . . . H78B H 0.4751 0.3723 0.0141 0.094 Uiso 1 1 calc R . . H78C H 0.4685 0.3530 0.0871 0.094 Uiso 1 1 calc R . . H78A H 0.4220 0.4076 0.0518 0.094 Uiso 1 1 calc R . . Fe1 Fe 0.19932(3) 0.65319(2) 0.22721(2) 0.04672(12) Uani 1 1 d . . . Fe2 Fe 0.30264(3) 0.21869(2) 0.25807(2) 0.04750(12) Uani 1 1 d . . . Mn1 Mn 0.23527(3) 0.43381(2) 0.21131(3) 0.06074(15) Uani 1 1 d . . . Mn2 Mn 0.30186(3) 0.22119(2) 0.00380(2) 0.04547(12) Uani 1 1 d . . . N1 N 0.20182(17) 0.66644(13) 0.07787(14) 0.0607(7) Uani 1 1 d . . . N2 N 0.19190(16) 0.62551(13) 0.37439(14) 0.0561(7) Uani 1 1 d . . . N3 N 0.20128(17) 0.52502(13) 0.20803(15) 0.0605(7) Uani 1 1 d . . . N4 N 0.27410(17) 0.34307(13) 0.22071(14) 0.0598(7) Uani 1 1 d . . . N5 N 0.33557(17) 0.20838(11) 0.11744(13) 0.0534(7) Uani 1 1 d . . . N6 N 0.26859(14) 0.24171(11) -0.10761(12) 0.0466(6) Uani 1 1 d . . . N7 N 0.31590(14) 0.64842(12) 0.25703(12) 0.0481(6) Uani 1 1 d . . . N8 N 0.21771(16) 0.73066(12) 0.24307(14) 0.0570(7) Uani 1 1 d . . . N9 N 0.08541(15) 0.67827(11) 0.20426(12) 0.0506(7) Uani 1 1 d . . . N10 N 0.14474(18) 0.41459(12) 0.24769(16) 0.0643(8) Uani 1 1 d . . . N11 N 0.28839(18) 0.44140(15) 0.31134(16) 0.0711(9) Uani 1 1 d . . . N12 N 0.42029(17) 0.24497(13) 0.30307(15) 0.0617(7) Uani 1 1 d . . . N13 N 0.35546(16) 0.15011(12) 0.29055(15) 0.0548(7) Uani 1 1 d . . . N14 N 0.21166(17) 0.17216(13) 0.22487(15) 0.0619(8) Uani 1 1 d . . . N15 N 0.39399(17) 0.27200(12) 0.01302(13) 0.0565(7) Uani 1 1 d . . . N16 N 0.25339(16) 0.29175(11) 0.02318(12) 0.0505(6) Uani 1 1 d . . . O1 O 0.16362(14) 0.81783(11) 0.23416(12) 0.0657(6) Uani 1 1 d . . . O2 O 0.32780(14) 0.45332(10) 0.18728(12) 0.0630(6) Uani 1 1 d . . . O3 O 0.17284(14) 0.42424(10) 0.12189(12) 0.0616(6) Uani 1 1 d . . . O4 O 0.33349(14) 0.05337(10) 0.28920(13) 0.0633(6) Uani 1 1 d . . . O5 O 0.35964(13) 0.15693(10) -0.00774(11) 0.0587(6) Uani 1 1 d . . . O6 O 0.20902(12) 0.17898(9) -0.00408(10) 0.0493(5) Uani 1 1 d . . . O1W O 0.2594(3) 0.6840(2) 0.9629(3) 0.0522(13) Uani 0.40 1 d P . . H1X H 0.2460 0.6820 0.9200 0.078 Uiso 0.40 1 d PR . . H1Y H 0.2606 0.7183 0.9749 0.078 Uiso 0.40 1 d PR . . O2W O 0.0803(4) 0.9201(2) 0.2164(3) 0.0638(15) Uani 0.40 1 d P . . H2X H 0.0877 0.9555 0.2177 0.096 Uiso 0.40 1 d PR . . H2Y H 0.1107 0.9045 0.1960 0.096 Uiso 0.40 1 d PR . . O3W O 0.3110(3) 0.4873(3) 0.0513(3) 0.0613(15) Uani 0.40 1 d P . . H3X H 0.2946 0.5183 0.0633 0.092 Uiso 0.40 1 d PR . . H3Y H 0.3078 0.4883 0.0093 0.092 Uiso 0.40 1 d PR . . O4W O 0.2873(4) 0.0585(3) 0.0842(3) 0.0696(17) Uani 0.40 1 d P . . H4X H 0.3036 0.0486 0.1254 0.104 Uiso 0.40 1 d PR . . H4Y H 0.2401 0.0474 0.0685 0.104 Uiso 0.40 1 d PR . . O5W O 0.0154(3) 0.9735(3) 0.0949(3) 0.0654(17) Uani 0.40 1 d P . . H5X H 0.0257 0.9385 0.0945 0.098 Uiso 0.40 1 d PR . . H5Y H -0.0275 0.9780 0.1056 0.098 Uiso 0.40 1 d PR . . O6W O 0.1090(3) -0.0011(2) 0.0199(3) 0.0523(13) Uani 0.40 1 d P . . H6X H 0.1081 0.0343 0.0131 0.078 Uiso 0.40 1 d PR . . H6Y H 0.0937 -0.0181 -0.0177 0.078 Uiso 0.40 1 d PR . . O7W O 0.2301(3) 0.6354(3) 0.5594(3) 0.0639(16) Uani 0.40 1 d P . . H7X H 0.2227 0.6579 0.5261 0.096 Uiso 0.40 1 d PR . . H7Y H 0.1951 0.6098 0.5508 0.096 Uiso 0.40 1 d PR . . O8W O 0.2350(3) 0.9571(3) 0.3189(3) 0.0616(15) Uani 0.40 1 d P . . H8X H 0.2576 0.9831 0.3455 0.092 Uiso 0.40 1 d PR . . H8Y H 0.2599 0.9512 0.2894 0.092 Uiso 0.40 1 d PR . . O9W O 0.3349(4) 0.9007(2) 0.4079(3) 0.0605(15) Uani 0.40 1 d P . . H9X H 0.3194 0.8989 0.4437 0.091 Uiso 0.40 1 d PR . . H9Y H 0.3381 0.8677 0.3929 0.091 Uiso 0.40 1 d PR . . O10W O 0.5698(3) 0.0149(3) 0.5296(3) 0.0629(17) Uani 0.40 1 d P . . H10X H 0.6067 0.0093 0.5652 0.094 Uiso 0.40 1 d PR . . H10Y H 0.5834 0.0023 0.4956 0.094 Uiso 0.40 1 d PR . . 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 C1 0.0441(17) 0.061(2) 0.0420(17) 0.0002(15) 0.0025(13) 0.0134(15) C2 0.0308(14) 0.0581(19) 0.0509(18) 0.0080(15) 0.0071(13) 0.0158(13) C3 0.0401(17) 0.060(2) 0.0564(19) -0.0059(17) 0.0119(14) 0.0062(15) C4 0.0529(19) 0.064(2) 0.0523(19) 0.0115(17) 0.0154(15) 0.0124(16) C5 0.077(2) 0.069(2) 0.0411(18) -0.0047(16) 0.0300(16) 0.0013(18) C6 0.078(2) 0.055(2) 0.0397(17) 0.0003(15) 0.0255(16) 0.0079(17) C7 0.0455(18) 0.055(2) 0.060(2) 0.0063(16) -0.0032(15) 0.0028(15) C8 0.0396(17) 0.0550(19) 0.063(2) 0.0049(16) 0.0136(15) 0.0105(14) C9 0.0436(17) 0.067(2) 0.0405(16) -0.0004(15) 0.0102(13) -0.0021(15) C10 0.0503(18) 0.0560(19) 0.0428(16) -0.0006(14) 0.0055(14) -0.0032(15) C11 0.0552(18) 0.0489(18) 0.0328(14) 0.0056(13) 0.0044(13) 0.0018(14) C12 0.0493(18) 0.064(2) 0.0445(17) -0.0027(15) 0.0096(14) 0.0000(16) C13 0.0523(18) 0.0513(19) 0.0510(18) 0.0067(15) 0.0114(15) 0.0096(15) C14 0.059(2) 0.055(2) 0.0518(19) -0.0062(16) 0.0002(16) 0.0026(16) C15 0.0478(18) 0.061(2) 0.061(2) -0.0069(17) 0.0112(16) -0.0002(16) C16 0.052(2) 0.057(2) 0.061(2) -0.0053(17) -0.0086(16) 0.0132(16) C17 0.0527(19) 0.0544(19) 0.0496(18) -0.0008(15) 0.0075(15) 0.0066(15) C18 0.0490(17) 0.0476(17) 0.0500(17) 0.0078(14) 0.0123(14) 0.0130(14) C19 0.0484(18) 0.0526(19) 0.0536(19) -0.0084(15) -0.0054(14) 0.0141(15) C20 0.0446(17) 0.059(2) 0.0487(18) 0.0020(15) -0.0018(14) 0.0081(15) C21 0.0406(16) 0.063(2) 0.0451(17) 0.0011(15) 0.0055(13) 0.0141(15) C22 0.0494(19) 0.068(2) 0.078(2) -0.028(2) 0.0043(18) 0.0117(17) C23 0.0488(19) 0.062(2) 0.061(2) 0.0125(17) -0.0027(16) 0.0029(16) C24 0.0451(18) 0.068(2) 0.069(2) 0.0340(18) 0.0237(16) -0.0012(16) C25 0.0445(17) 0.063(2) 0.0536(18) -0.0093(16) 0.0173(14) 0.0043(15) C26 0.054(2) 0.051(2) 0.067(2) -0.0011(17) -0.0017(17) -0.0095(16) C27 0.060(2) 0.0427(17) 0.062(2) -0.0156(16) 0.0005(16) -0.0135(15) C28 0.061(2) 0.068(2) 0.0481(18) -0.0285(17) -0.0009(16) 0.0260(17) C29 0.061(2) 0.056(2) 0.078(3) -0.0267(19) 0.0102(19) -0.0079(17) C30 0.068(2) 0.0496(19) 0.071(2) -0.0188(17) 0.0162(19) -0.0226(17) C31 0.067(2) 0.054(2) 0.061(2) 0.0038(17) 0.0025(18) 0.0082(17) C32 0.060(2) 0.067(2) 0.067(2) -0.0214(19) 0.0120(18) 0.0047(18) C33 0.061(2) 0.067(2) 0.074(2) -0.021(2) 0.0146(19) -0.0227(18) C34 0.060(2) 0.066(2) 0.068(2) -0.0068(19) 0.0026(18) -0.0116(18) C35 0.069(2) 0.0465(19) 0.064(2) -0.0087(16) 0.0092(18) -0.0146(16) C36 0.060(2) 0.052(2) 0.070(2) 0.0015(17) 0.0098(18) -0.0039(16) C37 0.053(2) 0.061(2) 0.068(2) 0.0063(18) -0.0003(17) -0.0059(17) C38 0.057(2) 0.054(2) 0.078(3) 0.0127(19) 0.0038(19) 0.0086(17) C39 0.059(2) 0.053(2) 0.076(3) 0.0136(18) 0.0121(18) -0.0108(16) C40 0.055(2) 0.054(2) 0.069(2) 0.0082(17) 0.0053(17) -0.0075(16) C41 0.060(2) 0.0306(15) 0.063(2) 0.0101(14) 0.0112(16) -0.0078(14) C42 0.056(2) 0.056(2) 0.066(2) 0.0101(17) 0.0169(17) 0.0004(16) C43 0.073(2) 0.052(2) 0.055(2) 0.0066(16) 0.0006(17) -0.0084(17) C44 0.059(2) 0.071(2) 0.0407(17) 0.0091(16) 0.0035(15) 0.0005(18) C45 0.060(2) 0.060(2) 0.0496(19) 0.0074(16) -0.0053(16) 0.0037(17) C46 0.056(2) 0.068(2) 0.060(2) 0.0202(18) -0.0049(17) -0.0023(18) C47 0.0534(19) 0.059(2) 0.0518(18) 0.0079(16) 0.0352(16) 0.0086(16) C48 0.058(2) 0.059(2) 0.062(2) 0.0081(17) 0.0089(17) -0.0029(17) C49 0.056(2) 0.058(2) 0.063(2) 0.0142(17) 0.0119(17) 0.0072(16) C50 0.0536(19) 0.072(2) 0.0452(18) 0.0120(17) -0.0039(15) 0.0002(17) C51 0.067(2) 0.051(2) 0.065(2) 0.0126(16) 0.0384(18) 0.0006(17) C52 0.058(2) 0.070(2) 0.067(2) 0.0025(18) 0.0352(18) 0.0098(18) C53 0.067(2) 0.0462(18) 0.063(2) 0.0076(16) 0.0310(18) 0.0087(16) C54 0.058(2) 0.068(2) 0.067(2) -0.0061(19) 0.0272(18) -0.0170(18) C55 0.068(2) 0.069(2) 0.0480(19) -0.0024(17) 0.0051(17) 0.0003(19) C56 0.054(2) 0.063(2) 0.0557(19) 0.0039(17) 0.0246(16) 0.0034(16) C57 0.0473(18) 0.062(2) 0.065(2) 0.0187(18) 0.0044(16) -0.0097(16) C58 0.0542(19) 0.063(2) 0.0505(18) 0.0062(16) 0.0218(15) 0.0007(16) C59 0.0497(19) 0.077(3) 0.056(2) 0.0047(18) 0.0007(16) -0.0009(18) C60 0.060(2) 0.062(2) 0.0557(19) -0.0079(17) 0.0255(16) -0.0224(17) C61 0.0471(17) 0.059(2) 0.0516(18) 0.0134(15) 0.0169(14) 0.0080(15) C62 0.052(2) 0.061(2) 0.070(2) -0.0154(18) -0.0026(17) 0.0127(17) C63 0.057(2) 0.059(2) 0.062(2) 0.0064(17) 0.0286(17) 0.0144(17) C64 0.055(2) 0.067(2) 0.061(2) -0.0182(18) 0.0119(16) 0.0007(17) C65 0.0553(19) 0.060(2) 0.0432(17) -0.0225(15) 0.0069(14) -0.0040(16) C66 0.065(2) 0.065(2) 0.0493(19) -0.0043(16) 0.0198(16) 0.0024(18) C67 0.054(2) 0.059(2) 0.0395(16) -0.0031(15) 0.0055(14) -0.0081(16) C68 0.060(2) 0.059(2) 0.068(2) 0.0128(18) 0.0161(18) -0.0058(17) C69 0.056(2) 0.0466(18) 0.065(2) 0.0040(16) 0.0057(16) 0.0021(15) C70 0.064(2) 0.0489(18) 0.0422(16) 0.0004(14) 0.0236(15) 0.0070(15) C71 0.0534(18) 0.0443(16) 0.0400(15) 0.0080(13) 0.0189(13) 0.0154(14) C72 0.061(2) 0.058(2) 0.0536(19) 0.0033(16) 0.0260(16) 0.0204(17) C73 0.059(2) 0.061(2) 0.066(2) 0.0103(18) 0.0196(17) 0.0134(17) C74 0.064(2) 0.059(2) 0.071(2) 0.0011(18) 0.0233(19) -0.0006(18) C75 0.0529(19) 0.063(2) 0.0518(19) 0.0162(16) 0.0031(15) 0.0025(16) C76 0.0530(18) 0.0444(17) 0.0489(17) 0.0093(14) 0.0224(14) 0.0094(14) C77 0.069(2) 0.077(3) 0.067(2) -0.014(2) 0.0111(19) 0.006(2) C78 0.064(2) 0.069(2) 0.059(2) -0.0057(18) 0.0229(17) -0.0035(18) Fe1 0.0422(2) 0.0541(3) 0.0406(2) -0.00388(19) 0.00530(18) 0.00756(19) Fe2 0.0561(3) 0.0569(3) 0.0362(2) 0.00266(19) 0.02381(19) 0.0098(2) Mn1 0.0539(3) 0.0616(3) 0.0567(3) -0.0149(3) -0.0029(2) 0.0046(2) Mn2 0.0472(3) 0.0519(3) 0.0352(2) 0.0038(2) 0.00713(19) 0.0046(2) N1 0.0621(18) 0.0706(19) 0.0465(16) 0.0055(14) 0.0095(13) 0.0139(15) N2 0.0484(16) 0.0679(19) 0.0551(17) 0.0098(14) 0.0189(13) -0.0028(13) N3 0.0644(18) 0.0542(18) 0.0653(18) -0.0077(15) 0.0216(15) 0.0016(14) N4 0.0647(18) 0.0610(19) 0.0524(16) 0.0114(14) 0.0133(14) 0.0101(14) N5 0.0727(18) 0.0508(15) 0.0373(14) -0.0023(12) 0.0158(13) 0.0085(13) N6 0.0414(13) 0.0591(16) 0.0372(13) 0.0042(12) 0.0067(11) 0.0045(12) N7 0.0415(13) 0.0616(17) 0.0374(13) 0.0034(12) 0.0040(11) 0.0042(12) N8 0.0498(15) 0.0558(17) 0.0584(17) 0.0014(13) 0.0020(13) 0.0027(13) N9 0.0483(15) 0.0542(16) 0.0387(13) -0.0109(12) -0.0074(11) 0.0141(12) N10 0.0682(19) 0.0487(16) 0.0711(19) -0.0239(15) 0.0102(15) -0.0122(14) N11 0.0562(18) 0.084(2) 0.0591(18) -0.0036(16) -0.0095(15) -0.0104(16) N12 0.0590(17) 0.0637(19) 0.0580(17) -0.0010(14) 0.0076(14) 0.0076(14) N13 0.0523(16) 0.0568(17) 0.0686(18) 0.0073(14) 0.0390(14) 0.0051(13) N14 0.0603(18) 0.0623(18) 0.0658(18) -0.0197(15) 0.0216(14) 0.0057(14) N15 0.0592(17) 0.0626(18) 0.0450(15) 0.0068(13) 0.0091(13) -0.0027(14) N16 0.0601(17) 0.0545(16) 0.0353(13) 0.0009(11) 0.0101(12) 0.0058(13) O1 0.0629(15) 0.0623(16) 0.0627(15) -0.0104(12) 0.0007(12) 0.0115(12) O2 0.0595(15) 0.0589(14) 0.0643(14) -0.0057(12) 0.0053(12) 0.0058(11) O3 0.0610(15) 0.0555(14) 0.0560(13) 0.0005(11) -0.0058(11) 0.0067(11) O4 0.0610(14) 0.0518(14) 0.0816(17) -0.0035(12) 0.0270(13) 0.0102(11) O5 0.0553(13) 0.0671(15) 0.0502(13) -0.0019(11) 0.0081(10) 0.0166(11) O6 0.0471(12) 0.0513(12) 0.0478(12) -0.0007(10) 0.0100(9) 0.0098(10) O1W 0.052(3) 0.054(3) 0.056(3) 0.012(3) 0.022(3) 0.003(2) O2W 0.067(4) 0.052(3) 0.076(4) -0.006(3) 0.025(3) 0.013(3) O3W 0.053(3) 0.064(4) 0.071(4) 0.005(3) 0.023(3) -0.008(3) O4W 0.071(4) 0.072(4) 0.075(4) -0.012(3) 0.036(3) -0.026(3) O5W 0.049(3) 0.062(4) 0.084(4) -0.026(3) 0.016(3) 0.015(3) O6W 0.050(3) 0.047(3) 0.060(3) -0.003(3) 0.017(3) -0.002(2) O7W 0.057(3) 0.069(4) 0.067(4) -0.037(3) 0.019(3) -0.005(3) O8W 0.058(3) 0.067(4) 0.055(3) -0.005(3) 0.006(3) -0.025(3) O9W 0.084(4) 0.049(3) 0.053(3) -0.016(3) 0.025(3) -0.014(3) O10W 0.069(4) 0.074(4) 0.052(3) -0.020(3) 0.027(3) -0.047(3) _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 C1 N1 1.145(4) . ? C1 Fe1 1.953(3) . ? C2 N2 1.151(4) . ? C2 Fe1 1.980(3) . ? C3 N3 1.146(4) . ? C3 Fe1 1.928(4) . ? C4 N4 1.165(4) . ? C4 Fe2 1.894(4) . ? C5 N5 1.144(4) . ? C5 Fe2 2.068(3) . ? C6 N6 1.171(4) 4_566 ? C6 Fe2 2.043(3) . ? C7 N7 1.355(4) . ? C7 C8 1.386(4) . ? C7 H7 0.9500 . ? C8 C9 1.372(5) . ? C8 H8 0.9500 . ? C9 C10 1.400(5) . ? C9 H9 0.9500 . ? C10 C15 1.392(5) . ? C10 C11 1.395(4) . ? C11 N7 1.371(4) . ? C11 C12 1.443(5) . ? C12 C13 1.363(5) . ? C12 N8 1.425(4) . ? C13 C14 1.381(5) . ? C13 H13 0.9500 . ? C14 C15 1.372(5) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 O1 1.233(4) . ? C16 N8 1.331(4) . ? C16 C17 1.492(5) . ? C17 N9 1.380(4) . ? C17 C18 1.386(4) . ? C18 C19 1.396(5) . ? C18 H18 0.9500 . ? C19 C20 1.376(5) . ? C19 H19 0.9500 . ? C20 C21 1.391(4) . ? C20 C25 1.401(5) . ? C21 C22 1.368(5) . ? C21 N9 1.413(4) . ? C22 C23 1.382(5) . ? C22 H22 0.9500 . ? C23 C24 1.391(5) . ? C23 H23 0.9500 . ? C24 C25 1.399(5) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 O3 1.369(4) . ? C26 C27 1.392(5) . ? C26 C31 1.407(5) . ? C27 C28 1.372(5) . ? C27 H27 0.9500 . ? C28 C29 1.399(5) . ? C28 H28 0.9500 . ? C29 C30 1.380(5) . ? C29 H29 0.9500 . ? C30 C31 1.396(5) . ? C30 H30 0.9500 . ? C31 C32 1.406(5) . ? C32 N10 1.329(5) . ? C32 H32 0.9500 . ? C33 N10 1.501(5) . ? C33 C34 1.510(5) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 N11 1.471(5) . ? C34 C77 1.516(5) . ? C34 H34 1.0000 . ? C35 N11 1.259(4) . ? C35 C36 1.489(5) . ? C35 H35 0.9500 . ? C36 C37 1.363(5) . ? C36 C41 1.412(5) . ? C37 C38 1.388(5) . ? C37 H37 0.9500 . ? C38 C39 1.385(5) . ? C38 H38 0.9500 . ? C39 C40 1.385(5) . ? C39 H39 0.9500 . ? C40 C41 1.404(5) . ? C40 H40 0.9500 . ? C41 O2 1.338(4) . ? C42 C43 1.378(5) . ? C42 N12 1.384(5) . ? C42 H42 0.9500 . ? C43 C44 1.409(5) . ? C43 H43 0.9500 . ? C44 C45 1.370(5) . ? C44 H44 0.9500 . ? C45 C46 1.403(5) . ? C45 C50 1.428(5) . ? C46 C47 1.378(5) . ? C46 N12 1.404(5) . ? C47 N13 1.261(4) . ? C47 C48 1.386(5) . ? C48 C49 1.393(5) . ? C48 H48 0.9500 . ? C49 C50 1.380(5) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 O4 1.231(4) . ? C51 N13 1.386(4) . ? C51 C52 1.510(5) . ? C52 N14 1.375(5) . ? C52 C53 1.413(5) . ? C53 C54 1.370(5) . ? C53 H53 0.9500 . ? C54 C55 1.394(5) . ? C54 H54 0.9500 . ? C55 C60 1.385(5) . ? C55 C56 1.410(5) . ? C56 N14 1.399(4) . ? C56 C57 1.400(5) . ? C57 C58 1.376(5) . ? C57 H57 0.9500 . ? C58 C59 1.373(5) . ? C58 H58 0.9500 . ? C59 C60 1.358(5) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 O5 1.380(4) . ? C61 C66 1.386(5) . ? C61 C62 1.390(5) . ? C62 C63 1.390(5) . ? C62 H62 0.9500 . ? C63 C64 1.377(5) . ? C63 H63 0.9500 . ? C64 C65 1.385(5) . ? C64 H64 0.9500 . ? C65 C66 1.402(5) . ? C65 H65 0.9500 . ? C66 C67 1.485(5) . ? C67 N15 1.304(4) . ? C67 H67 0.9500 . ? C68 C69 1.500(5) . ? C68 C78 1.508(5) . ? C68 N15 1.517(5) . ? C68 H68 1.0000 . ? C69 N16 1.471(4) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 N16 1.323(4) . ? C70 C71 1.486(5) . ? C70 H70 0.9500 . ? C71 C72 1.361(4) . ? C71 C76 1.393(4) . ? C72 C73 1.392(5) . ? C72 H72 0.9500 . ? C73 C74 1.392(5) . ? C73 H73 0.9500 . ? C74 C75 1.394(5) . ? C74 H74 0.9500 . ? C75 C76 1.410(5) . ? C75 H75 0.9500 . ? C76 O6 1.341(4) . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C77 H77A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C78 H78A 0.9800 . ? Fe1 N8 1.880(3) . ? Fe1 N7 1.987(2) . ? Fe1 N9 2.028(3) . ? Fe2 N13 1.906(3) . ? Fe2 N14 1.918(3) . ? Fe2 N12 2.129(3) . ? Mn1 O2 1.884(3) . ? Mn1 O3 1.888(2) . ? Mn1 N10 1.988(3) . ? Mn1 N11 2.027(3) . ? Mn1 N3 2.242(3) . ? Mn1 N4 2.253(3) . ? Mn2 O5 1.884(2) . ? Mn2 O6 1.890(2) . ? Mn2 N16 1.968(3) . ? Mn2 N15 1.992(3) . ? Mn2 N6 2.259(2) . ? Mn2 N5 2.270(3) . ? N6 C6 1.171(4) 4_565 ? O1W H1X 0.8499 . ? O1W H1Y 0.8501 . ? O2W H2X 0.8502 . ? O2W H2Y 0.8500 . ? O3W H3X 0.8498 . ? O3W H3Y 0.8499 . ? O4W H4X 0.8499 . ? O4W H4Y 0.8499 . ? O5W H5X 0.8500 . ? O5W H5Y 0.8499 . ? O6W H6X 0.8499 . ? O6W H6Y 0.8500 . ? O7W H7X 0.8502 . ? O7W H7Y 0.8499 . ? O8W H8X 0.8500 . ? O8W H8Y 0.8500 . ? O9W H9X 0.8499 . ? O9W H9Y 0.8500 . ? O10W H10X 0.8500 . ? O10W H10Y 0.8500 . ? 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 N1 C1 Fe1 175.0(3) . . ? N2 C2 Fe1 175.9(3) . . ? N3 C3 Fe1 173.1(3) . . ? N4 C4 Fe2 175.9(3) . . ? N5 C5 Fe2 148.8(3) . . ? N6 C6 Fe2 151.0(3) 4_566 . ? N7 C7 C8 120.4(3) . . ? N7 C7 H7 119.8 . . ? C8 C7 H7 119.8 . . ? C9 C8 C7 120.8(3) . . ? C9 C8 H8 119.6 . . ? C7 C8 H8 119.6 . . ? C8 C9 C10 119.5(3) . . ? C8 C9 H9 120.3 . . ? C10 C9 H9 120.3 . . ? C15 C10 C11 120.2(3) . . ? C15 C10 C9 121.7(3) . . ? C11 C10 C9 118.2(3) . . ? N7 C11 C10 121.5(3) . . ? N7 C11 C12 119.6(3) . . ? C10 C11 C12 118.9(3) . . ? C13 C12 N8 132.7(3) . . ? C13 C12 C11 118.9(3) . . ? N8 C12 C11 108.4(3) . . ? C12 C13 C14 121.1(3) . . ? C12 C13 H13 119.4 . . ? C14 C13 H13 119.4 . . ? C15 C14 C13 121.0(3) . . ? C15 C14 H14 119.5 . . ? C13 C14 H14 119.5 . . ? C14 C15 C10 119.8(3) . . ? C14 C15 H15 120.1 . . ? C10 C15 H15 120.1 . . ? O1 C16 N8 124.1(3) . . ? O1 C16 C17 123.7(3) . . ? N8 C16 C17 112.0(3) . . ? N9 C17 C18 121.2(3) . . ? N9 C17 C16 115.1(3) . . ? C18 C17 C16 123.6(3) . . ? C17 C18 C19 119.6(3) . . ? C17 C18 H18 120.2 . . ? C19 C18 H18 120.2 . . ? C20 C19 C18 119.4(3) . . ? C20 C19 H19 120.3 . . ? C18 C19 H19 120.3 . . ? C19 C20 C21 121.7(3) . . ? C19 C20 C25 119.0(3) . . ? C21 C20 C25 119.3(3) . . ? C22 C21 C20 121.2(3) . . ? C22 C21 N9 120.3(3) . . ? C20 C21 N9 118.6(3) . . ? C21 C22 C23 120.2(3) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C22 C23 C24 120.1(3) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 C25 120.1(3) . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 C20 119.2(3) . . ? C24 C25 H25 120.4 . . ? C20 C25 H25 120.4 . . ? O3 C26 C27 117.2(3) . . ? O3 C26 C31 122.6(3) . . ? C27 C26 C31 119.6(3) . . ? C28 C27 C26 121.1(4) . . ? C28 C27 H27 119.5 . . ? C26 C27 H27 119.5 . . ? C27 C28 C29 119.3(3) . . ? C27 C28 H28 120.3 . . ? C29 C28 H28 120.3 . . ? C30 C29 C28 120.6(4) . . ? C30 C29 H29 119.7 . . ? C28 C29 H29 119.7 . . ? C29 C30 C31 120.3(4) . . ? C29 C30 H30 119.9 . . ? C31 C30 H30 119.9 . . ? C30 C31 C32 114.4(4) . . ? C30 C31 C26 119.0(3) . . ? C32 C31 C26 126.2(4) . . ? N10 C32 C31 121.3(4) . . ? N10 C32 H32 119.4 . . ? C31 C32 H32 119.4 . . ? N10 C33 C34 106.0(3) . . ? N10 C33 H33A 110.5 . . ? C34 C33 H33A 110.5 . . ? N10 C33 H33B 110.5 . . ? C34 C33 H33B 110.5 . . ? H33A C33 H33B 108.7 . . ? N11 C34 C33 110.5(3) . . ? N11 C34 C77 109.0(3) . . ? C33 C34 C77 110.0(3) . . ? N11 C34 H34 109.1 . . ? C33 C34 H34 109.1 . . ? C77 C34 H34 109.1 . . ? N11 C35 C36 126.4(4) . . ? N11 C35 H35 116.8 . . ? C36 C35 H35 116.8 . . ? C37 C36 C41 121.2(4) . . ? C37 C36 C35 118.1(4) . . ? C41 C36 C35 120.7(3) . . ? C36 C37 C38 119.8(4) . . ? C36 C37 H37 120.1 . . ? C38 C37 H37 120.1 . . ? C39 C38 C37 120.9(4) . . ? C39 C38 H38 119.5 . . ? C37 C38 H38 119.5 . . ? C38 C39 C40 119.3(4) . . ? C38 C39 H39 120.4 . . ? C40 C39 H39 120.4 . . ? C39 C40 C41 121.0(4) . . ? C39 C40 H40 119.5 . . ? C41 C40 H40 119.5 . . ? O2 C41 C40 115.7(3) . . ? O2 C41 C36 126.4(3) . . ? C40 C41 C36 117.8(3) . . ? C43 C42 N12 122.2(3) . . ? C43 C42 H42 118.9 . . ? N12 C42 H42 118.9 . . ? C42 C43 C44 118.9(3) . . ? C42 C43 H43 120.6 . . ? C44 C43 H43 120.6 . . ? C45 C44 C43 119.6(3) . . ? C45 C44 H44 120.2 . . ? C43 C44 H44 120.2 . . ? C44 C45 C46 121.3(3) . . ? C44 C45 C50 120.0(3) . . ? C46 C45 C50 118.7(3) . . ? C47 C46 C45 120.4(3) . . ? C47 C46 N12 120.4(3) . . ? C45 C46 N12 119.1(3) . . ? N13 C47 C46 109.3(3) . . ? N13 C47 C48 129.8(3) . . ? C46 C47 C48 120.8(3) . . ? C47 C48 C49 119.7(3) . . ? C47 C48 H48 120.2 . . ? C49 C48 H48 120.2 . . ? C50 C49 C48 120.9(3) . . ? C50 C49 H49 119.6 . . ? C48 C49 H49 119.6 . . ? C49 C50 C45 119.5(3) . . ? C49 C50 H50 120.2 . . ? C45 C50 H50 120.2 . . ? O4 C51 N13 125.5(3) . . ? O4 C51 C52 123.2(3) . . ? N13 C51 C52 111.2(3) . . ? N14 C52 C53 120.6(3) . . ? N14 C52 C51 114.7(3) . . ? C53 C52 C51 124.4(3) . . ? C54 C53 C52 119.6(3) . . ? C54 C53 H53 120.2 . . ? C52 C53 H53 120.2 . . ? C53 C54 C55 121.1(3) . . ? C53 C54 H54 119.4 . . ? C55 C54 H54 119.4 . . ? C60 C55 C54 121.3(3) . . ? C60 C55 C56 119.9(3) . . ? C54 C55 C56 118.8(3) . . ? N14 C56 C57 121.0(3) . . ? N14 C56 C55 120.4(3) . . ? C57 C56 C55 118.5(3) . . ? C58 C57 C56 119.7(3) . . ? C58 C57 H57 120.2 . . ? C56 C57 H57 120.2 . . ? C59 C58 C57 121.0(3) . . ? C59 C58 H58 119.5 . . ? C57 C58 H58 119.5 . . ? C60 C59 C58 120.4(3) . . ? C60 C59 H59 119.8 . . ? C58 C59 H59 119.8 . . ? C59 C60 C55 120.5(3) . . ? C59 C60 H60 119.8 . . ? C55 C60 H60 119.8 . . ? O5 C61 C66 123.7(3) . . ? O5 C61 C62 116.3(3) . . ? C66 C61 C62 120.0(3) . . ? C63 C62 C61 120.5(3) . . ? C63 C62 H62 119.7 . . ? C61 C62 H62 119.7 . . ? C64 C63 C62 119.4(3) . . ? C64 C63 H63 120.3 . . ? C62 C63 H63 120.3 . . ? C63 C64 C65 120.8(3) . . ? C63 C64 H64 119.6 . . ? C65 C64 H64 119.6 . . ? C64 C65 C66 119.9(3) . . ? C64 C65 H65 120.1 . . ? C66 C65 H65 120.1 . . ? C61 C66 C65 119.3(3) . . ? C61 C66 C67 123.5(3) . . ? C65 C66 C67 117.1(3) . . ? N15 C67 C66 123.9(3) . . ? N15 C67 H67 118.0 . . ? C66 C67 H67 118.0 . . ? C69 C68 C78 110.5(3) . . ? C69 C68 N15 107.7(3) . . ? C78 C68 N15 110.4(3) . . ? C69 C68 H68 109.4 . . ? C78 C68 H68 109.4 . . ? N15 C68 H68 109.4 . . ? N16 C69 C68 104.9(3) . . ? N16 C69 H69A 110.8 . . ? C68 C69 H69A 110.8 . . ? N16 C69 H69B 110.8 . . ? C68 C69 H69B 110.8 . . ? H69A C69 H69B 108.8 . . ? N16 C70 C71 123.0(3) . . ? N16 C70 H70 118.5 . . ? C71 C70 H70 118.5 . . ? C72 C71 C76 121.1(3) . . ? C72 C71 C70 115.4(3) . . ? C76 C71 C70 123.5(3) . . ? C71 C72 C73 121.8(3) . . ? C71 C72 H72 119.1 . . ? C73 C72 H72 119.1 . . ? C74 C73 C72 118.1(3) . . ? C74 C73 H73 121.0 . . ? C72 C73 H73 121.0 . . ? C73 C74 C75 120.8(4) . . ? C73 C74 H74 119.6 . . ? C75 C74 H74 119.6 . . ? C74 C75 C76 120.2(3) . . ? C74 C75 H75 119.9 . . ? C76 C75 H75 119.9 . . ? O6 C76 C71 124.7(3) . . ? O6 C76 C75 117.3(3) . . ? C71 C76 C75 118.0(3) . . ? C34 C77 H77B 109.5 . . ? C34 C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C34 C77 H77A 109.5 . . ? H77B C77 H77A 109.5 . . ? H77C C77 H77A 109.5 . . ? C68 C78 H78B 109.5 . . ? C68 C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C68 C78 H78A 109.5 . . ? H78B C78 H78A 109.5 . . ? H78C C78 H78A 109.5 . . ? N8 Fe1 C3 171.52(13) . . ? N8 Fe1 C1 92.79(13) . . ? C3 Fe1 C1 85.45(14) . . ? N8 Fe1 C2 96.42(13) . . ? C3 Fe1 C2 85.77(14) . . ? C1 Fe1 C2 170.50(14) . . ? N8 Fe1 N7 83.42(12) . . ? C3 Fe1 N7 88.38(12) . . ? C1 Fe1 N7 92.90(12) . . ? C2 Fe1 N7 90.45(11) . . ? N8 Fe1 N9 82.42(11) . . ? C3 Fe1 N9 105.84(12) . . ? C1 Fe1 N9 89.69(12) . . ? C2 Fe1 N9 89.25(11) . . ? N7 Fe1 N9 165.71(11) . . ? C4 Fe2 N13 161.90(14) . . ? C4 Fe2 N14 112.35(14) . . ? N13 Fe2 N14 85.30(13) . . ? C4 Fe2 C6 80.82(14) . . ? N13 Fe2 C6 103.95(12) . . ? N14 Fe2 C6 90.36(14) . . ? C4 Fe2 C5 90.54(15) . . ? N13 Fe2 C5 84.22(13) . . ? N14 Fe2 C5 93.16(14) . . ? C6 Fe2 C5 171.35(14) . . ? C4 Fe2 N12 85.61(14) . . ? N13 Fe2 N12 76.61(12) . . ? N14 Fe2 N12 161.86(12) . . ? C6 Fe2 N12 95.31(13) . . ? C5 Fe2 N12 83.73(13) . . ? O2 Mn1 O3 95.59(11) . . ? O2 Mn1 N10 173.36(12) . . ? O3 Mn1 N10 91.05(12) . . ? O2 Mn1 N11 92.51(12) . . ? O3 Mn1 N11 171.90(13) . . ? N10 Mn1 N11 80.85(13) . . ? O2 Mn1 N3 89.91(11) . . ? O3 Mn1 N3 90.26(10) . . ? N10 Mn1 N3 89.86(11) . . ? N11 Mn1 N3 89.58(13) . . ? O2 Mn1 N4 89.56(11) . . ? O3 Mn1 N4 93.10(10) . . ? N10 Mn1 N4 90.28(12) . . ? N11 Mn1 N4 87.12(12) . . ? N3 Mn1 N4 176.63(11) . . ? O5 Mn2 O6 92.62(10) . . ? O5 Mn2 N16 173.08(11) . . ? O6 Mn2 N16 93.16(10) . . ? O5 Mn2 N15 92.68(12) . . ? O6 Mn2 N15 174.70(11) . . ? N16 Mn2 N15 81.56(12) . . ? O5 Mn2 N6 92.92(10) . . ? O6 Mn2 N6 92.35(9) . . ? N16 Mn2 N6 90.65(10) . . ? N15 Mn2 N6 87.25(10) . . ? O5 Mn2 N5 91.03(10) . . ? O6 Mn2 N5 90.11(10) . . ? N16 Mn2 N5 85.16(10) . . ? N15 Mn2 N5 89.93(11) . . ? N6 Mn2 N5 175.25(10) . . ? C3 N3 Mn1 168.7(3) . . ? C4 N4 Mn1 166.6(3) . . ? C5 N5 Mn2 172.2(3) . . ? C6 N6 Mn2 172.7(3) 4_565 . ? C7 N7 C11 119.6(3) . . ? C7 N7 Fe1 129.9(2) . . ? C11 N7 Fe1 110.5(2) . . ? C16 N8 C12 122.5(3) . . ? C16 N8 Fe1 119.4(2) . . ? C12 N8 Fe1 118.1(2) . . ? C17 N9 C21 119.4(3) . . ? C17 N9 Fe1 110.5(2) . . ? C21 N9 Fe1 129.9(2) . . ? C32 N10 C33 115.5(3) . . ? C32 N10 Mn1 128.2(3) . . ? C33 N10 Mn1 116.3(2) . . ? C35 N11 C34 120.9(3) . . ? C35 N11 Mn1 125.2(3) . . ? C34 N11 Mn1 113.9(2) . . ? C42 N12 C46 118.8(3) . . ? C42 N12 Fe2 134.5(2) . . ? C46 N12 Fe2 106.7(2) . . ? C47 N13 C51 118.1(3) . . ? C47 N13 Fe2 126.7(2) . . ? C51 N13 Fe2 115.2(2) . . ? C52 N14 C56 119.4(3) . . ? C52 N14 Fe2 113.0(2) . . ? C56 N14 Fe2 127.5(2) . . ? C67 N15 C68 122.3(3) . . ? C67 N15 Mn2 126.2(2) . . ? C68 N15 Mn2 111.5(2) . . ? C70 N16 C69 117.3(3) . . ? C70 N16 Mn2 126.5(2) . . ? C69 N16 Mn2 116.0(2) . . ? C41 O2 Mn1 127.1(2) . . ? C26 O3 Mn1 126.9(2) . . ? C61 O5 Mn2 127.0(2) . . ? C76 O6 Mn2 127.8(2) . . ? H1X O1W H1Y 109.5 . . ? H2X O2W H2Y 109.5 . . ? H3X O3W H3Y 109.5 . . ? H4X O4W H4Y 109.5 . . ? H5X O5W H5Y 109.5 . . ? H6X O6W H6Y 109.5 . . ? H7X O7W H7Y 109.5 . . ? H8X O8W H8Y 109.5 . . ? H9X O9W H9Y 109.5 . . ? H10X O10W H10Y 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 N7 C7 C8 C9 -0.6(5) . . . . ? C7 C8 C9 C10 -0.1(5) . . . . ? C8 C9 C10 C15 -179.7(3) . . . . ? C8 C9 C10 C11 0.5(5) . . . . ? C15 C10 C11 N7 179.9(3) . . . . ? C9 C10 C11 N7 -0.3(5) . . . . ? C15 C10 C11 C12 0.0(5) . . . . ? C9 C10 C11 C12 179.8(3) . . . . ? N7 C11 C12 C13 -179.6(3) . . . . ? C10 C11 C12 C13 0.4(5) . . . . ? N7 C11 C12 N8 0.3(4) . . . . ? C10 C11 C12 N8 -179.8(3) . . . . ? N8 C12 C13 C14 178.2(3) . . . . ? C11 C12 C13 C14 -2.0(5) . . . . ? C12 C13 C14 C15 3.2(5) . . . . ? C13 C14 C15 C10 -2.8(5) . . . . ? C11 C10 C15 C14 1.2(5) . . . . ? C9 C10 C15 C14 -178.6(3) . . . . ? O1 C16 C17 N9 -178.9(3) . . . . ? N8 C16 C17 N9 5.9(5) . . . . ? O1 C16 C17 C18 -2.5(6) . . . . ? N8 C16 C17 C18 -177.7(3) . . . . ? N9 C17 C18 C19 -0.6(5) . . . . ? C16 C17 C18 C19 -176.8(3) . . . . ? C17 C18 C19 C20 0.1(5) . . . . ? C18 C19 C20 C21 1.2(5) . . . . ? C18 C19 C20 C25 -179.6(3) . . . . ? C19 C20 C21 C22 178.8(3) . . . . ? C25 C20 C21 C22 -0.3(5) . . . . ? C19 C20 C21 N9 -1.8(5) . . . . ? C25 C20 C21 N9 179.0(3) . . . . ? C20 C21 C22 C23 0.7(6) . . . . ? N9 C21 C22 C23 -178.7(3) . . . . ? C21 C22 C23 C24 -1.2(6) . . . . ? C22 C23 C24 C25 1.5(5) . . . . ? C23 C24 C25 C20 -1.1(5) . . . . ? C19 C20 C25 C24 -178.6(3) . . . . ? C21 C20 C25 C24 0.6(5) . . . . ? O3 C26 C27 C28 173.4(3) . . . . ? C31 C26 C27 C28 1.4(5) . . . . ? C26 C27 C28 C29 -0.8(5) . . . . ? C27 C28 C29 C30 1.7(5) . . . . ? C28 C29 C30 C31 -3.1(5) . . . . ? C29 C30 C31 C32 177.1(3) . . . . ? C29 C30 C31 C26 3.7(5) . . . . ? O3 C26 C31 C30 -174.4(3) . . . . ? C27 C26 C31 C30 -2.8(5) . . . . ? O3 C26 C31 C32 13.1(6) . . . . ? C27 C26 C31 C32 -175.3(3) . . . . ? C30 C31 C32 N10 -179.8(3) . . . . ? C26 C31 C32 N10 -7.0(6) . . . . ? N10 C33 C34 N11 -37.8(4) . . . . ? N10 C33 C34 C77 -158.1(3) . . . . ? N11 C35 C36 C37 -175.5(4) . . . . ? N11 C35 C36 C41 3.1(6) . . . . ? C41 C36 C37 C38 -0.8(5) . . . . ? C35 C36 C37 C38 177.8(3) . . . . ? C36 C37 C38 C39 0.6(6) . . . . ? C37 C38 C39 C40 -1.0(5) . . . . ? C38 C39 C40 C41 1.5(5) . . . . ? C39 C40 C41 O2 -178.8(3) . . . . ? C39 C40 C41 C36 -1.6(5) . . . . ? C37 C36 C41 O2 178.2(3) . . . . ? C35 C36 C41 O2 -0.4(5) . . . . ? C37 C36 C41 C40 1.3(5) . . . . ? C35 C36 C41 C40 -177.2(3) . . . . ? N12 C42 C43 C44 2.8(6) . . . . ? C42 C43 C44 C45 -3.0(5) . . . . ? C43 C44 C45 C46 2.6(6) . . . . ? C43 C44 C45 C50 -178.3(3) . . . . ? C44 C45 C46 C47 179.6(4) . . . . ? C50 C45 C46 C47 0.5(6) . . . . ? C44 C45 C46 N12 -1.7(6) . . . . ? C50 C45 C46 N12 179.1(3) . . . . ? C45 C46 C47 N13 -179.7(3) . . . . ? N12 C46 C47 N13 1.6(5) . . . . ? C45 C46 C47 C48 -0.4(6) . . . . ? N12 C46 C47 C48 -179.0(3) . . . . ? N13 C47 C48 C49 179.3(3) . . . . ? C46 C47 C48 C49 0.1(5) . . . . ? C47 C48 C49 C50 0.2(6) . . . . ? C48 C49 C50 C45 -0.1(6) . . . . ? C44 C45 C50 C49 -179.4(3) . . . . ? C46 C45 C50 C49 -0.3(6) . . . . ? O4 C51 C52 N14 177.9(3) . . . . ? N13 C51 C52 N14 -6.1(4) . . . . ? O4 C51 C52 C53 4.6(5) . . . . ? N13 C51 C52 C53 -179.4(3) . . . . ? N14 C52 C53 C54 -2.0(5) . . . . ? C51 C52 C53 C54 171.0(3) . . . . ? C52 C53 C54 C55 1.4(5) . . . . ? C53 C54 C55 C60 -178.8(3) . . . . ? C53 C54 C55 C56 -1.9(5) . . . . ? C60 C55 C56 N14 179.8(3) . . . . ? C54 C55 C56 N14 2.9(5) . . . . ? C60 C55 C56 C57 -2.8(5) . . . . ? C54 C55 C56 C57 -179.7(3) . . . . ? N14 C56 C57 C58 178.3(3) . . . . ? C55 C56 C57 C58 1.0(5) . . . . ? C56 C57 C58 C59 1.2(5) . . . . ? C57 C58 C59 C60 -1.7(5) . . . . ? C58 C59 C60 C55 -0.1(5) . . . . ? C54 C55 C60 C59 179.2(3) . . . . ? C56 C55 C60 C59 2.4(5) . . . . ? O5 C61 C62 C63 179.4(3) . . . . ? C66 C61 C62 C63 1.0(5) . . . . ? C61 C62 C63 C64 -1.9(5) . . . . ? C62 C63 C64 C65 2.4(5) . . . . ? C63 C64 C65 C66 -2.2(5) . . . . ? O5 C61 C66 C65 -179.0(3) . . . . ? C62 C61 C66 C65 -0.8(5) . . . . ? O5 C61 C66 C67 3.4(5) . . . . ? C62 C61 C66 C67 -178.4(3) . . . . ? C64 C65 C66 C61 1.3(5) . . . . ? C64 C65 C66 C67 179.1(3) . . . . ? C61 C66 C67 N15 8.4(5) . . . . ? C65 C66 C67 N15 -169.3(3) . . . . ? C78 C68 C69 N16 -165.8(3) . . . . ? N15 C68 C69 N16 -45.1(3) . . . . ? N16 C70 C71 C72 -173.1(3) . . . . ? N16 C70 C71 C76 8.1(5) . . . . ? C76 C71 C72 C73 1.5(5) . . . . ? C70 C71 C72 C73 -177.4(3) . . . . ? C71 C72 C73 C74 -1.7(5) . . . . ? C72 C73 C74 C75 1.4(5) . . . . ? C73 C74 C75 C76 -1.0(5) . . . . ? C72 C71 C76 O6 178.7(3) . . . . ? C70 C71 C76 O6 -2.5(5) . . . . ? C72 C71 C76 C75 -1.0(5) . . . . ? C70 C71 C76 C75 177.8(3) . . . . ? C74 C75 C76 O6 -179.0(3) . . . . ? C74 C75 C76 C71 0.8(5) . . . . ? N6 C6 Fe2 C4 -106.0(6) 4_566 . . . ? N6 C6 Fe2 N13 56.2(6) 4_566 . . . ? N6 C6 Fe2 N14 141.4(6) 4_566 . . . ? N6 C6 Fe2 N12 -21.3(6) 4_566 . . . ? N5 C5 Fe2 C4 -48.7(6) . . . . ? N5 C5 Fe2 N13 148.6(6) . . . . ? N5 C5 Fe2 N14 63.7(6) . . . . ? N5 C5 Fe2 N12 -134.3(6) . . . . ? O2 Mn1 N3 C3 -41.5(15) . . . . ? O3 Mn1 N3 C3 -137.1(15) . . . . ? N10 Mn1 N3 C3 131.9(15) . . . . ? N11 Mn1 N3 C3 51.0(15) . . . . ? O2 Mn1 N4 C4 162.9(13) . . . . ? O3 Mn1 N4 C4 -101.5(13) . . . . ? N10 Mn1 N4 C4 -10.4(13) . . . . ? N11 Mn1 N4 C4 70.4(13) . . . . ? C8 C7 N7 C11 0.9(5) . . . . ? C8 C7 N7 Fe1 -178.1(2) . . . . ? C10 C11 N7 C7 -0.4(4) . . . . ? C12 C11 N7 C7 179.5(3) . . . . ? C10 C11 N7 Fe1 178.8(2) . . . . ? C12 C11 N7 Fe1 -1.3(3) . . . . ? N8 Fe1 N7 C7 -179.6(3) . . . . ? C3 Fe1 N7 C7 -1.7(3) . . . . ? C1 Fe1 N7 C7 -87.1(3) . . . . ? C2 Fe1 N7 C7 84.0(3) . . . . ? N9 Fe1 N7 C7 172.8(4) . . . . ? N8 Fe1 N7 C11 1.4(2) . . . . ? C3 Fe1 N7 C11 179.2(2) . . . . ? C1 Fe1 N7 C11 93.9(2) . . . . ? C2 Fe1 N7 C11 -95.0(2) . . . . ? N9 Fe1 N7 C11 -6.3(5) . . . . ? O1 C16 N8 C12 4.3(6) . . . . ? C17 C16 N8 C12 179.5(3) . . . . ? O1 C16 N8 Fe1 -174.7(3) . . . . ? C17 C16 N8 Fe1 0.5(4) . . . . ? C13 C12 N8 C16 1.8(6) . . . . ? C11 C12 N8 C16 -178.0(3) . . . . ? C13 C12 N8 Fe1 -179.2(3) . . . . ? C11 C12 N8 Fe1 1.0(3) . . . . ? C1 Fe1 N8 C16 85.1(3) . . . . ? C2 Fe1 N8 C16 -92.6(3) . . . . ? N7 Fe1 N8 C16 177.7(3) . . . . ? N9 Fe1 N8 C16 -4.2(3) . . . . ? C1 Fe1 N8 C12 -93.9(2) . . . . ? C2 Fe1 N8 C12 88.4(2) . . . . ? N7 Fe1 N8 C12 -1.3(2) . . . . ? N9 Fe1 N8 C12 176.7(3) . . . . ? C18 C17 N9 C21 -0.1(5) . . . . ? C16 C17 N9 C21 176.5(3) . . . . ? C18 C17 N9 Fe1 174.7(3) . . . . ? C16 C17 N9 Fe1 -8.8(4) . . . . ? C22 C21 N9 C17 -179.4(3) . . . . ? C20 C21 N9 C17 1.3(4) . . . . ? C22 C21 N9 Fe1 7.0(5) . . . . ? C20 C21 N9 Fe1 -172.3(2) . . . . ? N8 Fe1 N9 C17 7.1(2) . . . . ? C3 Fe1 N9 C17 -170.9(2) . . . . ? C1 Fe1 N9 C17 -85.7(2) . . . . ? C2 Fe1 N9 C17 103.7(2) . . . . ? N7 Fe1 N9 C17 14.8(5) . . . . ? N8 Fe1 N9 C21 -178.9(3) . . . . ? C3 Fe1 N9 C21 3.1(3) . . . . ? C1 Fe1 N9 C21 88.3(3) . . . . ? C2 Fe1 N9 C21 -82.3(3) . . . . ? N7 Fe1 N9 C21 -171.2(4) . . . . ? C31 C32 N10 C33 -171.2(3) . . . . ? C31 C32 N10 Mn1 10.0(5) . . . . ? C34 C33 N10 C32 -147.8(3) . . . . ? C34 C33 N10 Mn1 31.2(4) . . . . ? O3 Mn1 N10 C32 -13.8(3) . . . . ? N11 Mn1 N10 C32 166.1(3) . . . . ? N3 Mn1 N10 C32 76.5(3) . . . . ? N4 Mn1 N10 C32 -106.9(3) . . . . ? O3 Mn1 N10 C33 167.4(2) . . . . ? N11 Mn1 N10 C33 -12.7(2) . . . . ? N3 Mn1 N10 C33 -102.3(2) . . . . ? N4 Mn1 N10 C33 74.3(2) . . . . ? C36 C35 N11 C34 -176.3(3) . . . . ? C36 C35 N11 Mn1 5.2(6) . . . . ? C33 C34 N11 C35 -148.5(4) . . . . ? C77 C34 N11 C35 -27.5(5) . . . . ? C33 C34 N11 Mn1 30.1(4) . . . . ? C77 C34 N11 Mn1 151.1(3) . . . . ? O2 Mn1 N11 C35 -11.6(3) . . . . ? N10 Mn1 N11 C35 168.6(3) . . . . ? N3 Mn1 N11 C35 -101.5(3) . . . . ? N4 Mn1 N11 C35 77.8(3) . . . . ? O2 Mn1 N11 C34 169.8(3) . . . . ? N10 Mn1 N11 C34 -10.0(3) . . . . ? N3 Mn1 N11 C34 79.9(3) . . . . ? N4 Mn1 N11 C34 -100.7(3) . . . . ? C43 C42 N12 C46 -1.9(5) . . . . ? C43 C42 N12 Fe2 176.5(3) . . . . ? C47 C46 N12 C42 180.0(3) . . . . ? C45 C46 N12 C42 1.3(5) . . . . ? C47 C46 N12 Fe2 1.2(4) . . . . ? C45 C46 N12 Fe2 -177.5(3) . . . . ? C4 Fe2 N12 C42 2.5(3) . . . . ? N13 Fe2 N12 C42 179.1(4) . . . . ? N14 Fe2 N12 C42 174.5(4) . . . . ? C6 Fe2 N12 C42 -77.8(3) . . . . ? C5 Fe2 N12 C42 93.5(3) . . . . ? C4 Fe2 N12 C46 -179.0(3) . . . . ? N13 Fe2 N12 C46 -2.4(2) . . . . ? N14 Fe2 N12 C46 -7.0(5) . . . . ? C6 Fe2 N12 C46 100.7(3) . . . . ? C5 Fe2 N12 C46 -87.9(3) . . . . ? C46 C47 N13 C51 176.2(3) . . . . ? C48 C47 N13 C51 -3.1(5) . . . . ? C46 C47 N13 Fe2 -4.5(4) . . . . ? C48 C47 N13 Fe2 176.2(3) . . . . ? O4 C51 N13 C47 -3.3(5) . . . . ? C52 C51 N13 C47 -179.1(3) . . . . ? O4 C51 N13 Fe2 177.3(3) . . . . ? C52 C51 N13 Fe2 1.5(3) . . . . ? C4 Fe2 N13 C47 15.3(6) . . . . ? N14 Fe2 N13 C47 -177.2(3) . . . . ? C6 Fe2 N13 C47 -88.0(3) . . . . ? C5 Fe2 N13 C47 89.1(3) . . . . ? N12 Fe2 N13 C47 4.2(3) . . . . ? C4 Fe2 N13 C51 -165.3(4) . . . . ? N14 Fe2 N13 C51 2.1(2) . . . . ? C6 Fe2 N13 C51 91.3(2) . . . . ? C5 Fe2 N13 C51 -91.5(2) . . . . ? N12 Fe2 N13 C51 -176.4(2) . . . . ? C53 C52 N14 C56 3.0(5) . . . . ? C51 C52 N14 C56 -170.6(3) . . . . ? C53 C52 N14 Fe2 -178.6(3) . . . . ? C51 C52 N14 Fe2 7.8(4) . . . . ? C57 C56 N14 C52 179.2(3) . . . . ? C55 C56 N14 C52 -3.5(5) . . . . ? C57 C56 N14 Fe2 1.1(5) . . . . ? C55 C56 N14 Fe2 178.4(3) . . . . ? C4 Fe2 N14 C52 170.2(2) . . . . ? N13 Fe2 N14 C52 -5.6(2) . . . . ? C6 Fe2 N14 C52 -109.6(3) . . . . ? C5 Fe2 N14 C52 78.3(3) . . . . ? N12 Fe2 N14 C52 -1.1(5) . . . . ? C4 Fe2 N14 C56 -11.6(3) . . . . ? N13 Fe2 N14 C56 172.6(3) . . . . ? C6 Fe2 N14 C56 68.7(3) . . . . ? C5 Fe2 N14 C56 -103.4(3) . . . . ? N12 Fe2 N14 C56 177.1(3) . . . . ? C66 C67 N15 C68 179.4(3) . . . . ? C66 C67 N15 Mn2 -3.5(4) . . . . ? C69 C68 N15 C67 -145.1(3) . . . . ? C78 C68 N15 C67 -24.3(4) . . . . ? C69 C68 N15 Mn2 37.5(3) . . . . ? C78 C68 N15 Mn2 158.3(2) . . . . ? O5 Mn2 N15 C67 -7.6(3) . . . . ? N16 Mn2 N15 C67 168.5(3) . . . . ? N6 Mn2 N15 C67 -100.4(3) . . . . ? N5 Mn2 N15 C67 83.4(3) . . . . ? O5 Mn2 N15 C68 169.7(2) . . . . ? N16 Mn2 N15 C68 -14.2(2) . . . . ? N6 Mn2 N15 C68 76.9(2) . . . . ? N5 Mn2 N15 C68 -99.3(2) . . . . ? C71 C70 N16 C69 -175.9(3) . . . . ? C71 C70 N16 Mn2 -1.3(4) . . . . ? C68 C69 N16 C70 -149.1(3) . . . . ? C68 C69 N16 Mn2 35.8(3) . . . . ? O6 Mn2 N16 C70 -6.8(3) . . . . ? N15 Mn2 N16 C70 172.7(3) . . . . ? N6 Mn2 N16 C70 85.6(3) . . . . ? N5 Mn2 N16 C70 -96.7(3) . . . . ? O6 Mn2 N16 C69 167.7(2) . . . . ? N15 Mn2 N16 C69 -12.7(2) . . . . ? N6 Mn2 N16 C69 -99.9(2) . . . . ? N5 Mn2 N16 C69 77.9(2) . . . . ? C40 C41 O2 Mn1 165.8(2) . . . . ? C36 C41 O2 Mn1 -11.1(5) . . . . ? O3 Mn1 O2 C41 -165.8(3) . . . . ? N11 Mn1 O2 C41 14.3(3) . . . . ? N3 Mn1 O2 C41 103.9(3) . . . . ? N4 Mn1 O2 C41 -72.8(3) . . . . ? C27 C26 O3 Mn1 166.0(2) . . . . ? C31 C26 O3 Mn1 -22.3(5) . . . . ? O2 Mn1 O3 C26 -160.5(3) . . . . ? N10 Mn1 O3 C26 19.3(3) . . . . ? N3 Mn1 O3 C26 -70.5(3) . . . . ? N4 Mn1 O3 C26 109.7(3) . . . . ? C66 C61 O5 Mn2 -19.5(4) . . . . ? C62 C61 O5 Mn2 162.2(3) . . . . ? O6 Mn2 O5 C61 -161.3(2) . . . . ? N15 Mn2 O5 C61 18.8(3) . . . . ? N6 Mn2 O5 C61 106.2(2) . . . . ? N5 Mn2 O5 C61 -71.1(2) . . . . ? C71 C76 O6 Mn2 -9.7(4) . . . . ? C75 C76 O6 Mn2 170.1(2) . . . . ? O5 Mn2 O6 C76 -171.5(2) . . . . ? N16 Mn2 O6 C76 12.3(2) . . . . ? N6 Mn2 O6 C76 -78.4(2) . . . . ? N5 Mn2 O6 C76 97.5(2) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.224 _refine_diff_density_min -0.281 _refine_diff_density_rms 0.051 ### data_3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C110 H72 Fe4 Mn2 N28 O6, 2(C H4 O), 2(O)' _chemical_formula_sum 'C56 H42 Fe2 Mn N14 O5' _chemical_formula_weight 1157.68 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' 'Mn' 'Mn' 0.3368 0.7283 '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' _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 13.184(3) _cell_length_b 13.904(3) _cell_length_c 15.349(3) _cell_angle_alpha 95.66(3) _cell_angle_beta 106.30(3) _cell_angle_gamma 98.89(3) _cell_volume 2638.0(9) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 4532 _cell_measurement_theta_min 2.15 _cell_measurement_theta_max 25.00 _exptl_crystal_description 'block' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.457 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1186 _exptl_absorpt_coefficient_mu 0.842 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8108 _exptl_absorpt_correction_T_max 0.8364 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _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 'Bruker Smart Aepex CCD' _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 20213 _diffrn_reflns_av_R_equivalents 0.0502 _diffrn_reflns_av_sigmaI/netI 0.0839 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.11 _diffrn_reflns_theta_max 26.00 _reflns_number_total 10047 _reflns_number_gt 7589 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement 'SHELXTL' _computing_molecular_graphics 'SHELXTL' _computing_publication_material '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^)+(0.0500P)^2^+12.0000P] 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 10047 _refine_ls_number_parameters 709 _refine_ls_number_restraints 22 _refine_ls_R_factor_all 0.1136 _refine_ls_R_factor_gt 0.0893 _refine_ls_wR_factor_ref 0.1995 _refine_ls_wR_factor_gt 0.1815 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.023 _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 C1 C 0.2127(4) 0.8417(4) 0.3164(4) 0.0354(13) Uani 1 1 d . . . C2 C 0.0604(6) 1.0576(5) 0.2676(5) 0.0532(17) Uani 1 1 d . . . C3 C 0.2401(5) 1.0354(4) 0.3851(4) 0.0407(14) Uani 1 1 d . . . C4 C 0.5864(4) 0.5672(4) 0.3790(4) 0.0317(12) Uani 1 1 d . . . C5 C 0.6874(5) 0.3220(5) 0.3329(4) 0.0430(14) Uani 1 1 d . . . C6 C 0.6520(4) 0.4136(4) 0.4732(4) 0.0309(12) Uani 1 1 d . . . C7 C 0.0952(6) 0.9226(5) 0.4741(5) 0.0518(17) Uani 1 1 d . . . H7 H 0.1658 0.9560 0.5010 0.062 Uiso 1 1 calc R . . C8 C 0.0336(7) 0.8915(5) 0.5307(6) 0.064(2) Uani 1 1 d . . . H8 H 0.0647 0.9019 0.5940 0.077 Uiso 1 1 calc R . . C9 C -0.0711(7) 0.8462(5) 0.4941(6) 0.065(2) Uani 1 1 d . . . H9 H -0.1135 0.8300 0.5317 0.078 Uiso 1 1 calc R . . C10 C -0.1143(6) 0.8243(5) 0.3973(6) 0.058(2) Uani 1 1 d . . . C11 C -0.2186(7) 0.7730(6) 0.3530(8) 0.080(3) Uani 1 1 d . . . H11 H -0.2652 0.7544 0.3866 0.096 Uiso 1 1 calc R . . C12 C -0.2516(6) 0.7504(6) 0.2594(8) 0.077(3) Uani 1 1 d . . . H12 H -0.3214 0.7161 0.2302 0.093 Uiso 1 1 calc R . . C13 C -0.1835(6) 0.7773(5) 0.2049(7) 0.068(2) Uani 1 1 d . . . H13 H -0.2079 0.7602 0.1414 0.082 Uiso 1 1 calc R . . C14 C -0.0812(5) 0.8288(5) 0.2481(5) 0.0526(17) Uani 1 1 d . . . C15 C -0.0461(5) 0.8538(4) 0.3453(5) 0.0463(16) Uani 1 1 d . . . C16 C -0.0140(6) 0.8539(6) 0.1176(6) 0.070(2) Uani 1 1 d . . . C17 C 0.0821(6) 0.9072(6) 0.0988(5) 0.064(2) Uani 1 1 d . . . C18 C 0.0839(8) 0.9114(8) 0.0076(6) 0.093(3) Uani 1 1 d . . . H18 H 0.0240 0.8806 -0.0410 0.112 Uiso 1 1 calc R . . C19 C 0.1698(9) 0.9587(8) -0.0097(6) 0.101(3) Uani 1 1 d . . . H19 H 0.1695 0.9624 -0.0699 0.121 Uiso 1 1 calc R . . C20 C 0.2618(7) 1.0035(6) 0.0642(5) 0.069(2) Uani 1 1 d . . . C21 C 0.3559(8) 1.0513(7) 0.0510(7) 0.088(3) Uani 1 1 d . . . H21 H 0.3589 1.0554 -0.0083 0.105 Uiso 1 1 calc R . . C22 C 0.4425(7) 1.0917(7) 0.1229(6) 0.077(2) Uani 1 1 d . . . H22 H 0.5043 1.1241 0.1127 0.092 Uiso 1 1 calc R . . C23 C 0.4408(6) 1.0855(6) 0.2126(5) 0.067(2) Uani 1 1 d . . . H23 H 0.5015 1.1133 0.2615 0.080 Uiso 1 1 calc R . . C24 C 0.3498(6) 1.0384(5) 0.2293(5) 0.0576(18) Uani 1 1 d . . . H24 H 0.3497 1.0333 0.2893 0.069 Uiso 1 1 calc R . . C25 C 0.2564(5) 0.9979(5) 0.1550(5) 0.0483(16) Uani 1 1 d . . . C26 C 0.4184(5) 0.3400(5) 0.3527(5) 0.0517(16) Uani 1 1 d U . . H26 H 0.4467 0.3529 0.4163 0.062 Uiso 1 1 calc R . . C27 C 0.3130(7) 0.2872(6) 0.3162(7) 0.086(3) Uani 1 1 d . . . H27 H 0.2736 0.2630 0.3536 0.103 Uiso 1 1 calc R . . C28 C 0.2664(7) 0.2715(6) 0.2131(7) 0.078(3) Uani 1 1 d . . . H28 H 0.1974 0.2367 0.1819 0.093 Uiso 1 1 calc R . . C29 C 0.3389(6) 0.3155(5) 0.1688(6) 0.0627(19) Uani 1 1 d U . . C30 C 0.3125(10) 0.3131(8) 0.0739(7) 0.102(3) Uani 1 1 d . . . H30 H 0.2455 0.2765 0.0394 0.122 Uiso 1 1 calc R . . C31 C 0.3717(10) 0.3569(9) 0.0279(7) 0.115(4) Uani 1 1 d . . . H31 H 0.3451 0.3577 -0.0349 0.139 Uiso 1 1 calc R . . C32 C 0.4732(8) 0.4007(7) 0.0769(5) 0.089(3) Uani 1 1 d . . . H32 H 0.5171 0.4275 0.0439 0.106 Uiso 1 1 calc R . . C33 C 0.5175(6) 0.4096(5) 0.1682(5) 0.0512(14) Uani 1 1 d U . . C34 C 0.4451(7) 0.3666(6) 0.2167(6) 0.0650(18) Uani 1 1 d U . . C35 C 0.7003(6) 0.4842(5) 0.2042(6) 0.0602(15) Uani 1 1 d U . . C36 C 0.8043(6) 0.5255(5) 0.2805(5) 0.0503(14) Uani 1 1 d U . . C37 C 0.8985(6) 0.5597(5) 0.2632(7) 0.074(2) Uani 1 1 d U . . H37 H 0.9042 0.5574 0.2040 0.088 Uiso 1 1 calc R . . C38 C 0.9903(7) 0.6004(6) 0.3454(6) 0.077(2) Uani 1 1 d U . . H38 H 1.0583 0.6224 0.3402 0.092 Uiso 1 1 calc R . . C39 C 0.9733(6) 0.6053(5) 0.4303(6) 0.0619(18) Uani 1 1 d U . . C40 C 1.0487(6) 0.6443(5) 0.5105(6) 0.0574(18) Uani 1 1 d . . . H40 H 1.1185 0.6644 0.5083 0.069 Uiso 1 1 calc R . . C41 C 1.0333(7) 0.6574(6) 0.5945(7) 0.077(2) Uani 1 1 d . . . H41 H 1.0896 0.6862 0.6467 0.092 Uiso 1 1 calc R . . C42 C 0.9319(6) 0.6264(5) 0.5988(6) 0.075(3) Uani 1 1 d . . . H42 H 0.9183 0.6385 0.6548 0.090 Uiso 1 1 calc R . . C43 C 0.8495(5) 0.5783(5) 0.5246(4) 0.0459(15) Uani 1 1 d . . . H43 H 0.7831 0.5549 0.5323 0.055 Uiso 1 1 calc R . . C44 C 0.8619(6) 0.5636(5) 0.4396(5) 0.0559(16) Uani 1 1 d U . . C45 C 0.2148(5) 0.5173(5) 0.2425(4) 0.0457(15) Uani 1 1 d . . . H45 H 0.2109 0.5051 0.3001 0.055 Uiso 1 1 calc R . . C46 C 0.1403(6) 0.4597(6) 0.1659(5) 0.063(2) Uani 1 1 d . . . H46 H 0.0856 0.4119 0.1715 0.076 Uiso 1 1 calc R . . C47 C 0.1498(8) 0.4751(7) 0.0823(6) 0.088(3) Uani 1 1 d . . . H47 H 0.1035 0.4355 0.0294 0.105 Uiso 1 1 calc R . . C48 C 0.2291(7) 0.5508(7) 0.0762(5) 0.082(3) Uani 1 1 d . . . H48 H 0.2353 0.5630 0.0192 0.098 Uiso 1 1 calc R . . C49 C 0.2980(6) 0.6068(5) 0.1551(4) 0.0490(16) Uani 1 1 d . . . C50 C 0.3980(7) 0.7161(7) 0.0739(6) 0.082(3) Uani 1 1 d . . . H50 H 0.3628 0.6751 0.0185 0.098 Uiso 1 1 calc R . . C51 C 0.4691(9) 0.7998(8) 0.0771(7) 0.104(4) Uani 1 1 d . . . H51 H 0.4824 0.8164 0.0235 0.125 Uiso 1 1 calc R . . C52 C 0.5205(8) 0.8588(6) 0.1583(7) 0.079(3) Uani 1 1 d . . . H52 H 0.5675 0.9171 0.1611 0.095 Uiso 1 1 calc R . . C53 C 0.5013(6) 0.8303(5) 0.2374(5) 0.0554(18) Uani 1 1 d . . . H53 H 0.5382 0.8693 0.2936 0.066 Uiso 1 1 calc R . . C54 C 0.3790(6) 0.6933(5) 0.1546(4) 0.0489(16) Uani 1 1 d . . . C55 C 0.4413(6) 0.8734(6) 0.5268(5) 0.067(2) Uani 1 1 d . . . H55A H 0.3851 0.9045 0.4939 0.101 Uiso 1 1 calc R . . H55B H 0.4960 0.9220 0.5710 0.101 Uiso 1 1 calc R . . H55C H 0.4119 0.8247 0.5577 0.101 Uiso 1 1 calc R . . C56 C 0.8498(8) 0.2891(7) 0.1346(7) 0.098(3) Uani 1 1 d . . . H56A H 0.8092 0.2760 0.1766 0.147 Uiso 1 1 calc R . . H56B H 0.8215 0.2405 0.0806 0.147 Uiso 1 1 calc R . . H56C H 0.8446 0.3533 0.1179 0.147 Uiso 1 1 calc R . . Fe1 Fe 0.12612(7) 0.94275(6) 0.28931(6) 0.0384(2) Uani 1 1 d . . . Fe2 Fe 0.64275(7) 0.44833(6) 0.35221(6) 0.0384(2) Uani 1 1 d U . . Mn1 Mn 0.39710(7) 0.69909(6) 0.36105(6) 0.0312(2) Uani 1 1 d . . . N1 N 0.2643(4) 0.7831(4) 0.3346(3) 0.0395(11) Uani 1 1 d . . . N2 N 0.0196(6) 1.1238(5) 0.2510(5) 0.085(2) Uani 1 1 d . . . N3 N 0.3011(5) 1.0893(4) 0.4445(4) 0.0510(14) Uani 1 1 d . . . N4 N 0.5436(4) 0.6314(3) 0.3873(3) 0.0368(11) Uani 1 1 d . . . N5 N 0.7044(5) 0.2458(4) 0.3157(5) 0.0602(16) Uani 1 1 d . . . N6 N 0.6539(4) 0.3852(3) 0.5413(3) 0.0381(11) Uani 1 1 d . . . N7 N 0.0562(4) 0.9060(4) 0.3844(4) 0.0450(13) Uani 1 1 d . . . N8 N -0.0009(4) 0.8634(4) 0.2094(4) 0.0495(13) Uani 1 1 d . . . N9 N 0.1639(4) 0.9514(4) 0.1714(4) 0.0464(13) Uani 1 1 d . . . N10 N 0.4819(5) 0.3734(4) 0.3035(4) 0.0628(15) Uani 1 1 d U . . N11 N 0.6166(5) 0.4544(4) 0.2265(4) 0.0621(15) Uani 1 1 d U . . N12 N 0.7855(5) 0.5216(4) 0.3681(5) 0.0576(14) Uani 1 1 d U . . N13 N 0.2920(4) 0.5895(3) 0.2382(3) 0.0349(11) Uani 1 1 d . . . N14 N 0.4320(4) 0.7492(4) 0.2357(4) 0.0420(12) Uani 1 1 d . . . O1 O -0.0915(5) 0.8095(6) 0.0548(4) 0.122(3) Uani 1 1 d . . . O2 O 0.6998(5) 0.4807(4) 0.1163(4) 0.0862(19) Uani 1 1 d U . . O3 O 0.4879(3) 0.8268(3) 0.4629(3) 0.0471(11) Uani 1 1 d . . . H3 H 0.5541 0.8419 0.4877 0.057 Uiso 1 1 d R . . O4 O 0.9539(6) 0.2856(5) 0.1751(5) 0.110(2) Uani 1 1 d . . . H4 H 0.9681 0.2998 0.2309 0.132 Uiso 1 1 calc R . . O5A O 0.7105(9) 0.0708(8) 0.2023(7) 0.067(3) Uiso 0.50 1 d P A 1 O5B O 0.7593(11) 0.0425(10) 0.2394(9) 0.052(3) Uiso 0.35 1 d P B 2 O5C O 0.7179(17) 0.0426(16) 0.2989(15) 0.025(5) Uiso 0.15 1 d P C 3 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 C1 0.034(3) 0.037(3) 0.036(3) 0.002(3) 0.011(3) 0.009(3) C2 0.063(5) 0.052(4) 0.053(4) 0.012(3) 0.020(4) 0.027(4) C3 0.041(4) 0.038(3) 0.049(4) 0.012(3) 0.017(3) 0.013(3) C4 0.025(3) 0.036(3) 0.033(3) 0.007(2) 0.009(2) 0.003(2) C5 0.049(4) 0.041(3) 0.046(4) 0.010(3) 0.023(3) 0.009(3) C6 0.025(3) 0.027(3) 0.037(3) 0.000(2) 0.008(2) 0.001(2) C7 0.071(5) 0.052(4) 0.049(4) 0.018(3) 0.033(4) 0.024(4) C8 0.091(6) 0.056(4) 0.067(5) 0.025(4) 0.045(5) 0.034(4) C9 0.090(6) 0.042(4) 0.097(7) 0.027(4) 0.065(6) 0.031(4) C10 0.054(4) 0.034(3) 0.106(7) 0.020(4) 0.048(5) 0.020(3) C11 0.071(6) 0.052(5) 0.149(9) 0.038(6) 0.070(7) 0.026(4) C12 0.045(4) 0.045(4) 0.146(9) 0.023(5) 0.031(6) 0.008(3) C13 0.043(4) 0.047(4) 0.108(7) 0.012(4) 0.015(4) 0.002(3) C14 0.040(4) 0.039(3) 0.083(5) 0.010(4) 0.021(4) 0.014(3) C15 0.047(4) 0.032(3) 0.075(5) 0.014(3) 0.034(4) 0.019(3) C16 0.056(5) 0.085(6) 0.053(5) -0.003(4) 0.008(4) -0.009(4) C17 0.059(5) 0.069(5) 0.053(5) -0.001(4) 0.009(4) 0.001(4) C18 0.079(6) 0.139(9) 0.045(5) -0.004(5) 0.012(5) -0.006(6) C19 0.110(8) 0.142(10) 0.043(5) 0.014(6) 0.024(5) -0.003(7) C20 0.079(6) 0.088(6) 0.047(4) 0.020(4) 0.029(4) 0.014(5) C21 0.102(8) 0.103(7) 0.070(6) 0.029(6) 0.045(6) 0.006(6) C22 0.078(6) 0.095(7) 0.072(6) 0.029(5) 0.044(5) 0.008(5) C23 0.058(5) 0.086(6) 0.063(5) 0.019(4) 0.030(4) 0.006(4) C24 0.064(5) 0.064(5) 0.055(4) 0.018(4) 0.029(4) 0.015(4) C25 0.054(4) 0.043(4) 0.055(4) 0.009(3) 0.026(4) 0.014(3) C26 0.033(3) 0.055(4) 0.060(4) 0.007(3) 0.010(3) -0.006(3) C27 0.059(5) 0.056(5) 0.147(9) 0.056(6) 0.022(6) 0.015(4) C28 0.062(5) 0.055(5) 0.102(7) 0.015(5) -0.002(5) 0.018(4) C29 0.054(4) 0.051(4) 0.077(5) 0.008(4) 0.011(3) 0.008(3) C30 0.144(10) 0.087(7) 0.082(7) 0.019(6) 0.050(7) 0.008(7) C31 0.125(10) 0.122(9) 0.064(6) 0.000(6) -0.012(7) 0.000(8) C32 0.088(7) 0.115(8) 0.040(4) -0.017(5) -0.017(4) 0.036(6) C33 0.055(3) 0.045(4) 0.050(4) 0.001(3) 0.009(3) 0.015(3) C34 0.077(4) 0.052(4) 0.063(4) 0.011(4) 0.014(3) 0.016(3) C35 0.069(4) 0.041(4) 0.086(4) 0.024(4) 0.038(3) 0.017(3) C36 0.064(3) 0.038(3) 0.065(4) 0.013(3) 0.036(3) 0.027(3) C37 0.061(5) 0.054(4) 0.112(5) -0.012(4) 0.047(4) 0.006(4) C38 0.073(5) 0.064(5) 0.099(5) 0.007(4) 0.022(4) 0.039(4) C39 0.055(4) 0.036(3) 0.101(5) 0.009(4) 0.025(4) 0.025(3) C40 0.059(5) 0.043(4) 0.073(5) 0.010(4) 0.021(4) 0.017(3) C41 0.063(5) 0.067(5) 0.102(7) 0.020(5) 0.020(5) 0.021(4) C42 0.055(5) 0.050(4) 0.092(6) 0.019(4) -0.016(4) -0.008(4) C43 0.038(3) 0.050(4) 0.043(4) 0.011(3) 0.006(3) -0.003(3) C44 0.058(4) 0.040(4) 0.061(5) -0.003(3) 0.000(3) 0.025(3) C45 0.044(4) 0.044(4) 0.045(4) 0.006(3) 0.011(3) 0.003(3) C46 0.058(5) 0.062(5) 0.059(5) 0.001(4) 0.014(4) -0.009(4) C47 0.094(7) 0.092(7) 0.052(5) -0.012(5) 0.014(5) -0.026(5) C48 0.091(7) 0.109(7) 0.039(4) 0.011(5) 0.020(4) 0.000(6) C49 0.056(4) 0.052(4) 0.036(3) 0.001(3) 0.012(3) 0.010(3) C50 0.094(7) 0.093(7) 0.056(5) 0.021(5) 0.029(5) -0.008(5) C51 0.143(10) 0.107(8) 0.080(7) 0.037(6) 0.066(7) 0.001(7) C52 0.098(7) 0.062(5) 0.098(7) 0.033(5) 0.060(6) 0.007(5) C53 0.069(5) 0.044(4) 0.069(5) 0.023(4) 0.040(4) 0.012(3) C54 0.060(4) 0.060(4) 0.036(4) 0.017(3) 0.024(3) 0.018(3) C55 0.060(5) 0.069(5) 0.060(5) -0.019(4) 0.014(4) 0.004(4) C56 0.093(8) 0.090(7) 0.127(9) 0.036(6) 0.035(7) 0.048(6) Fe1 0.0371(5) 0.0360(5) 0.0448(5) 0.0068(4) 0.0131(4) 0.0134(4) Fe2 0.0510(6) 0.0386(5) 0.0308(5) 0.0062(4) 0.0143(4) 0.0192(4) Mn1 0.0324(5) 0.0291(4) 0.0355(5) 0.0059(4) 0.0138(4) 0.0083(3) N1 0.036(3) 0.040(3) 0.046(3) 0.006(2) 0.013(2) 0.015(2) N2 0.120(6) 0.075(5) 0.071(5) 0.017(4) 0.022(4) 0.064(5) N3 0.049(3) 0.049(3) 0.052(3) -0.002(3) 0.014(3) 0.007(3) N4 0.033(3) 0.036(3) 0.041(3) 0.005(2) 0.012(2) 0.008(2) N5 0.059(4) 0.034(3) 0.094(5) 0.002(3) 0.036(4) 0.011(3) N6 0.041(3) 0.036(3) 0.038(3) 0.010(2) 0.014(2) 0.003(2) N7 0.049(3) 0.038(3) 0.058(4) 0.010(3) 0.026(3) 0.020(2) N8 0.040(3) 0.045(3) 0.065(4) 0.010(3) 0.018(3) 0.008(2) N9 0.053(3) 0.045(3) 0.046(3) 0.007(3) 0.023(3) 0.007(3) N10 0.075(4) 0.053(4) 0.066(3) 0.009(3) 0.026(3) 0.019(3) N11 0.072(3) 0.061(4) 0.053(3) 0.009(3) 0.018(3) 0.011(3) N12 0.060(4) 0.039(3) 0.088(4) 0.015(3) 0.041(3) 0.013(3) N13 0.039(3) 0.035(3) 0.030(2) 0.003(2) 0.010(2) 0.008(2) N14 0.044(3) 0.038(3) 0.054(3) 0.017(3) 0.026(3) 0.012(2) O1 0.080(5) 0.172(7) 0.072(4) -0.012(5) 0.002(4) -0.047(5) O2 0.136(5) 0.079(4) 0.068(3) 0.020(3) 0.064(4) 0.025(4) O3 0.038(2) 0.041(2) 0.053(3) -0.010(2) 0.009(2) 0.0024(19) O4 0.095(5) 0.076(5) 0.148(7) 0.050(5) 0.013(5) 0.007(4) _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 C1 N1 1.147(7) . ? C1 Fe1 1.948(6) . ? C2 N2 1.151(8) . ? C2 Fe1 1.945(6) . ? C3 N3 1.142(8) . ? C3 Fe1 1.967(7) . ? C4 N4 1.142(7) . ? C4 Fe2 1.967(6) . ? C5 N5 1.138(7) . ? C5 Fe2 1.958(6) . ? C6 N6 1.150(7) . ? C6 Fe2 1.940(6) . ? C7 N7 1.311(8) . ? C7 C8 1.401(9) . ? C7 H7 0.9300 . ? C8 C9 1.358(11) . ? C8 H8 0.9300 . ? C9 C10 1.416(11) . ? C9 H9 0.9300 . ? C10 C11 1.392(12) . ? C10 C15 1.402(9) . ? C11 C12 1.368(12) . ? C11 H11 0.9300 . ? C12 C13 1.423(11) . ? C12 H12 0.9300 . ? C13 C14 1.370(9) . ? C13 H13 0.9300 . ? C14 N8 1.399(8) . ? C14 C15 1.423(10) . ? C15 N7 1.365(8) . ? C16 O1 1.220(9) . ? C16 N8 1.361(9) . ? C16 C17 1.481(10) . ? C17 N9 1.330(9) . ? C17 C18 1.414(11) . ? C18 C19 1.325(12) . ? C18 H18 0.9300 . ? C19 C20 1.415(12) . ? C19 H19 0.9300 . ? C20 C21 1.391(11) . ? C20 C25 1.424(9) . ? C21 C22 1.345(12) . ? C21 H21 0.9300 . ? C22 C23 1.394(10) . ? C22 H22 0.9300 . ? C23 C24 1.376(9) . ? C23 H23 0.9300 . ? C24 C25 1.417(10) . ? C24 H24 0.9300 . ? C25 N9 1.388(8) . ? C26 N10 1.338(8) . ? C26 C27 1.396(10) . ? C26 H26 0.9300 . ? C27 C28 1.508(13) . ? C27 H27 0.9300 . ? C28 C29 1.421(11) . ? C28 H28 0.9300 . ? C29 C30 1.395(12) . ? C29 C34 1.420(11) . ? C30 C31 1.313(14) . ? C30 H30 0.9300 . ? C31 C32 1.349(13) . ? C31 H31 0.9300 . ? C32 C33 1.344(10) . ? C32 H32 0.9300 . ? C33 N11 1.370(9) . ? C33 C34 1.461(10) . ? C34 N10 1.272(9) . ? C35 N11 1.267(9) . ? C35 O2 1.343(9) . ? C35 C36 1.518(11) . ? C36 C37 1.367(9) . ? C36 N12 1.438(8) . ? C37 C38 1.473(12) . ? C37 H37 0.9300 . ? C38 C39 1.379(11) . ? C38 H38 0.9300 . ? C39 C40 1.347(10) . ? C39 C44 1.545(10) . ? C40 C41 1.359(11) . ? C40 H40 0.9300 . ? C41 C42 1.362(11) . ? C41 H41 0.9300 . ? C42 C43 1.362(9) . ? C42 H42 0.9300 . ? C43 C44 1.360(9) . ? C43 H43 0.9300 . ? C44 N12 1.276(9) . ? C45 N13 1.335(7) . ? C45 C46 1.382(9) . ? C45 H45 0.9300 . ? C46 C47 1.358(10) . ? C46 H46 0.9300 . ? C47 C48 1.394(11) . ? C47 H47 0.9300 . ? C48 C49 1.370(10) . ? C48 H48 0.9300 . ? C49 N13 1.342(7) . ? C49 C54 1.482(9) . ? C50 C51 1.364(12) . ? C50 C54 1.388(9) . ? C50 H50 0.9300 . ? C51 C52 1.357(13) . ? C51 H51 0.9300 . ? C52 C53 1.390(10) . ? C52 H52 0.9300 . ? C53 N14 1.329(8) . ? C53 H53 0.9300 . ? C54 N14 1.340(8) . ? C55 O3 1.448(8) . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 O4 1.349(10) . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? Fe1 N8 1.880(6) . ? Fe1 N7 2.000(5) . ? Fe1 N9 2.018(5) . ? Fe2 N11 1.875(6) . ? Fe2 N12 1.934(6) . ? Fe2 N10 2.102(7) . ? Mn1 N6 2.176(5) 2_666 ? Mn1 O3 2.185(4) . ? Mn1 N1 2.218(5) . ? Mn1 N4 2.231(5) . ? Mn1 N14 2.249(5) . ? Mn1 N13 2.261(5) . ? N6 Mn1 2.176(5) 2_666 ? O3 H3 0.8318 . ? O4 H4 0.8200 . ? 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 N1 C1 Fe1 178.4(5) . . ? N2 C2 Fe1 177.1(7) . . ? N3 C3 Fe1 174.9(6) . . ? N4 C4 Fe2 172.6(5) . . ? N5 C5 Fe2 173.8(6) . . ? N6 C6 Fe2 174.3(5) . . ? N7 C7 C8 121.8(8) . . ? N7 C7 H7 119.1 . . ? C8 C7 H7 119.1 . . ? C9 C8 C7 120.8(8) . . ? C9 C8 H8 119.6 . . ? C7 C8 H8 119.6 . . ? C8 C9 C10 118.5(7) . . ? C8 C9 H9 120.7 . . ? C10 C9 H9 120.7 . . ? C11 C10 C15 119.6(8) . . ? C11 C10 C9 123.1(8) . . ? C15 C10 C9 117.3(7) . . ? C12 C11 C10 119.1(8) . . ? C12 C11 H11 120.5 . . ? C10 C11 H11 120.5 . . ? C11 C12 C13 122.6(8) . . ? C11 C12 H12 118.7 . . ? C13 C12 H12 118.7 . . ? C14 C13 C12 118.5(9) . . ? C14 C13 H13 120.7 . . ? C12 C13 H13 120.7 . . ? C13 C14 N8 128.8(8) . . ? C13 C14 C15 119.5(7) . . ? N8 C14 C15 111.8(6) . . ? N7 C15 C10 122.5(7) . . ? N7 C15 C14 116.8(6) . . ? C10 C15 C14 120.7(7) . . ? O1 C16 N8 128.4(8) . . ? O1 C16 C17 120.7(8) . . ? N8 C16 C17 110.9(6) . . ? N9 C17 C18 122.6(7) . . ? N9 C17 C16 116.7(7) . . ? C18 C17 C16 120.6(7) . . ? C19 C18 C17 120.9(8) . . ? C19 C18 H18 119.5 . . ? C17 C18 H18 119.5 . . ? C18 C19 C20 119.5(8) . . ? C18 C19 H19 120.3 . . ? C20 C19 H19 120.3 . . ? C21 C20 C19 122.5(8) . . ? C21 C20 C25 119.7(8) . . ? C19 C20 C25 117.8(7) . . ? C22 C21 C20 120.9(8) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C21 C22 C23 120.8(8) . . ? C21 C22 H22 119.6 . . ? C23 C22 H22 119.6 . . ? C24 C23 C22 120.5(8) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C23 C24 C25 119.8(7) . . ? C23 C24 H24 120.1 . . ? C25 C24 H24 120.1 . . ? N9 C25 C24 120.1(6) . . ? N9 C25 C20 121.7(7) . . ? C24 C25 C20 118.1(6) . . ? N10 C26 C27 125.2(8) . . ? N10 C26 H26 117.4 . . ? C27 C26 H26 117.4 . . ? C26 C27 C28 116.7(8) . . ? C26 C27 H27 121.7 . . ? C28 C27 H27 121.7 . . ? C29 C28 C27 112.9(7) . . ? C29 C28 H28 123.6 . . ? C27 C28 H28 123.6 . . ? C30 C29 C34 113.5(8) . . ? C30 C29 C28 123.2(8) . . ? C34 C29 C28 123.3(8) . . ? C31 C30 C29 127.2(11) . . ? C31 C30 H30 116.4 . . ? C29 C30 H30 116.4 . . ? C30 C31 C32 116.2(11) . . ? C30 C31 H31 121.9 . . ? C32 C31 H31 121.9 . . ? C33 C32 C31 126.9(11) . . ? C33 C32 H32 116.6 . . ? C31 C32 H32 116.6 . . ? C32 C33 N11 133.0(8) . . ? C32 C33 C34 114.4(8) . . ? N11 C33 C34 112.5(6) . . ? N10 C34 C29 121.0(8) . . ? N10 C34 C33 117.5(8) . . ? C29 C34 C33 121.5(7) . . ? N11 C35 O2 122.5(8) . . ? N11 C35 C36 118.0(7) . . ? O2 C35 C36 119.5(6) . . ? C37 C36 N12 128.1(8) . . ? C37 C36 C35 122.2(7) . . ? N12 C36 C35 109.6(6) . . ? C36 C37 C38 114.8(8) . . ? C36 C37 H37 122.6 . . ? C38 C37 H37 122.6 . . ? C39 C38 C37 118.7(8) . . ? C39 C38 H38 120.6 . . ? C37 C38 H38 120.6 . . ? C40 C39 C38 124.9(8) . . ? C40 C39 C44 114.3(7) . . ? C38 C39 C44 120.7(8) . . ? C39 C40 C41 126.7(8) . . ? C39 C40 H40 116.7 . . ? C41 C40 H40 116.7 . . ? C42 C41 C40 117.1(9) . . ? C42 C41 H41 121.4 . . ? C40 C41 H41 121.4 . . ? C41 C42 C43 122.7(9) . . ? C41 C42 H42 118.6 . . ? C43 C42 H42 118.6 . . ? C44 C43 C42 121.8(7) . . ? C44 C43 H43 119.1 . . ? C42 C43 H43 119.1 . . ? N12 C44 C43 123.4(7) . . ? N12 C44 C39 119.5(7) . . ? C43 C44 C39 117.0(7) . . ? N13 C45 C46 123.5(6) . . ? N13 C45 H45 118.2 . . ? C46 C45 H45 118.2 . . ? C47 C46 C45 117.7(7) . . ? C47 C46 H46 121.1 . . ? C45 C46 H46 121.1 . . ? C46 C47 C48 119.7(8) . . ? C46 C47 H47 120.2 . . ? C48 C47 H47 120.2 . . ? C49 C48 C47 119.2(7) . . ? C49 C48 H48 120.4 . . ? C47 C48 H48 120.4 . . ? N13 C49 C48 121.5(7) . . ? N13 C49 C54 115.7(6) . . ? C48 C49 C54 122.6(6) . . ? C51 C50 C54 118.9(9) . . ? C51 C50 H50 120.5 . . ? C54 C50 H50 120.5 . . ? C52 C51 C50 120.0(8) . . ? C52 C51 H51 120.0 . . ? C50 C51 H51 120.0 . . ? C51 C52 C53 118.4(8) . . ? C51 C52 H52 120.8 . . ? C53 C52 H52 120.8 . . ? N14 C53 C52 122.4(8) . . ? N14 C53 H53 118.8 . . ? C52 C53 H53 118.8 . . ? N14 C54 C50 121.6(7) . . ? N14 C54 C49 116.7(5) . . ? C50 C54 C49 121.7(7) . . ? O3 C55 H55A 109.5 . . ? O3 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? O3 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? O4 C56 H56A 109.5 . . ? O4 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? O4 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? N8 Fe1 C2 89.0(3) . . ? N8 Fe1 C1 99.1(2) . . ? C2 Fe1 C1 171.3(3) . . ? N8 Fe1 C3 168.8(2) . . ? C2 Fe1 C3 84.4(3) . . ? C1 Fe1 C3 88.2(2) . . ? N8 Fe1 N7 82.5(2) . . ? C2 Fe1 N7 94.8(2) . . ? C1 Fe1 N7 89.6(2) . . ? C3 Fe1 N7 89.1(2) . . ? N8 Fe1 N9 82.3(2) . . ? C2 Fe1 N9 87.8(2) . . ? C1 Fe1 N9 90.0(2) . . ? C3 Fe1 N9 106.3(2) . . ? N7 Fe1 N9 164.5(2) . . ? N11 Fe2 N12 86.3(3) . . ? N11 Fe2 C6 167.7(2) . . ? N12 Fe2 C6 103.1(3) . . ? N11 Fe2 C5 88.8(3) . . ? N12 Fe2 C5 92.2(2) . . ? C6 Fe2 C5 83.1(2) . . ? N11 Fe2 C4 95.5(2) . . ? N12 Fe2 C4 93.4(2) . . ? C6 Fe2 C4 91.8(2) . . ? C5 Fe2 C4 173.1(2) . . ? N11 Fe2 N10 80.6(3) . . ? N12 Fe2 N10 166.9(3) . . ? C6 Fe2 N10 89.9(2) . . ? C5 Fe2 N10 88.5(2) . . ? C4 Fe2 N10 86.9(2) . . ? N6 Mn1 O3 95.21(18) 2_666 . ? N6 Mn1 N1 96.63(18) 2_666 . ? O3 Mn1 N1 85.25(17) . . ? N6 Mn1 N4 88.70(18) 2_666 . ? O3 Mn1 N4 89.91(17) . . ? N1 Mn1 N4 173.10(18) . . ? N6 Mn1 N14 165.21(19) 2_666 . ? O3 Mn1 N14 99.36(18) . . ? N1 Mn1 N14 87.08(18) . . ? N4 Mn1 N14 88.86(17) . . ? N6 Mn1 N13 93.30(18) 2_666 . ? O3 Mn1 N13 168.64(16) . . ? N1 Mn1 N13 86.31(18) . . ? N4 Mn1 N13 97.80(17) . . ? N14 Mn1 N13 72.59(18) . . ? C1 N1 Mn1 164.4(5) . . ? C4 N4 Mn1 152.2(5) . . ? C6 N6 Mn1 159.5(4) . 2_666 ? C7 N7 C15 118.8(6) . . ? C7 N7 Fe1 129.6(5) . . ? C15 N7 Fe1 111.5(4) . . ? C16 N8 C14 124.3(6) . . ? C16 N8 Fe1 118.2(5) . . ? C14 N8 Fe1 116.9(5) . . ? C17 N9 C25 117.4(6) . . ? C17 N9 Fe1 111.5(5) . . ? C25 N9 Fe1 131.1(5) . . ? C34 N10 C26 120.7(7) . . ? C34 N10 Fe2 111.4(6) . . ? C26 N10 Fe2 127.8(5) . . ? C35 N11 C33 126.7(7) . . ? C35 N11 Fe2 114.1(6) . . ? C33 N11 Fe2 117.9(5) . . ? C44 N12 C36 117.6(6) . . ? C44 N12 Fe2 132.1(6) . . ? C36 N12 Fe2 110.3(5) . . ? C45 N13 C49 118.3(5) . . ? C45 N13 Mn1 123.6(4) . . ? C49 N13 Mn1 117.4(4) . . ? C53 N14 C54 118.5(6) . . ? C53 N14 Mn1 124.1(5) . . ? C54 N14 Mn1 117.4(4) . . ? C55 O3 Mn1 121.8(4) . . ? C55 O3 H3 105.1 . . ? Mn1 O3 H3 128.2 . . ? C56 O4 H4 109.5 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O3 H3 N3 0.83 1.94 2.752(7) 164.5 2_676 _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.969 _refine_diff_density_max 1.467 _refine_diff_density_min -0.742 _refine_diff_density_rms 0.093 ### data_4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C68 H40 Fe2 Mn N16 O2, 0.5(C4 H6 N2), 2(H2 O)' _chemical_formula_sum 'C70 H47 Fe2 Mn N17 O4' _chemical_formula_weight 1356.89 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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 '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 '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.6301(13) _cell_length_b 16.0901(15) _cell_length_c 17.9602(14) _cell_angle_alpha 96.881(2) _cell_angle_beta 109.572(3) _cell_angle_gamma 109.261(2) _cell_volume 3135.8(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3819 _cell_measurement_theta_min 2.15 _cell_measurement_theta_max 24.72 _exptl_crystal_description 'block' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.437 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1390 _exptl_absorpt_coefficient_mu 0.721 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.7 _exptl_absorpt_correction_T_max 0.8 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Bruker Smart Aepex CCD' _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 24399 _diffrn_reflns_av_R_equivalents 0.0404 _diffrn_reflns_av_sigmaI/netI 0.0717 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.24 _diffrn_reflns_theta_max 25.36 _reflns_number_total 11274 _reflns_number_gt 8431 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement 'SHELXTL' _computing_molecular_graphics 'SHELXTL' _computing_publication_material '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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+1.99P] 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 11274 _refine_ls_number_parameters 867 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0808 _refine_ls_R_factor_gt 0.0585 _refine_ls_wR_factor_ref 0.1171 _refine_ls_wR_factor_gt 0.1123 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _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 C1 C 0.1349(3) 0.8074(2) -0.05245(19) 0.0281(7) Uani 1 1 d . . . C2 C 0.1569(3) 0.8182(2) 0.1050(2) 0.0319(7) Uani 1 1 d . . . C3 C 0.2875(3) 0.7175(2) 0.1268(2) 0.0326(7) Uani 1 1 d . . . C4 C 0.3101(3) 0.70889(19) 0.41209(19) 0.0272(7) Uani 1 1 d . . . C5 C 0.1748(3) 0.7922(2) 0.4376(2) 0.0329(7) Uani 1 1 d . . . C6 C 0.1955(3) 0.7521(3) 0.5839(2) 0.0396(8) Uani 1 1 d . . . C7 C 0.4453(3) 0.9294(2) 0.0946(2) 0.0317(7) Uani 1 1 d . . . C8 C 0.3864(3) 0.9782(2) 0.1225(2) 0.0384(8) Uani 1 1 d . . . H8 H 0.3039 0.9498 0.1122 0.046 Uiso 1 1 calc R . . C9 C 0.4511(3) 1.0686(3) 0.1654(2) 0.0432(9) Uani 1 1 d . . . H9 H 0.4118 1.1011 0.1835 0.052 Uiso 1 1 calc R . . C10 C 0.5744(3) 1.1115(2) 0.18171(19) 0.0321(7) Uani 1 1 d . . . H10 H 0.6182 1.1722 0.2114 0.039 Uiso 1 1 calc R . . C11 C 0.6318(3) 1.0631(3) 0.1533(2) 0.0441(10) Uani 1 1 d . . . H11 H 0.7143 1.0916 0.1638 0.053 Uiso 1 1 calc R . . C12 C 0.5678(3) 0.9729(3) 0.1096(2) 0.0429(9) Uani 1 1 d . . . C13 C 0.6276(3) 0.9276(2) 0.0795(2) 0.0329(7) Uani 1 1 d . . . H13 H 0.7103 0.9557 0.0905 0.040 Uiso 1 1 calc R . . C14 C 0.5612(3) 0.8426(2) 0.0346(2) 0.0406(8) Uani 1 1 d . . . H14 H 0.5955 0.8099 0.0109 0.049 Uiso 1 1 calc R . . C15 C 0.4372(3) 0.8023(3) 0.0231(2) 0.0410(9) Uani 1 1 d . . . C16 C 0.3627(3) 0.7095(2) -0.0310(2) 0.0388(8) Uani 1 1 d . . . C17 C 0.1537(3) 0.6030(2) -0.0790(2) 0.0334(7) Uani 1 1 d . . . C18 C 0.1539(3) 0.5366(2) -0.13601(18) 0.0308(7) Uani 1 1 d . . . H18 H 0.2215 0.5477 -0.1493 0.037 Uiso 1 1 calc R . . C19 C 0.0537(3) 0.4537(3) -0.1734(2) 0.0453(9) Uani 1 1 d . . . H19 H 0.0534 0.4097 -0.2122 0.054 Uiso 1 1 calc R . . C20 C -0.0462(3) 0.4377(2) -0.15204(19) 0.0310(7) Uani 1 1 d . . . H20 H -0.1133 0.3822 -0.1764 0.037 Uiso 1 1 calc R . . C21 C -0.0473(3) 0.5028(2) -0.0953(2) 0.0329(7) Uani 1 1 d . . . C22 C -0.1454(3) 0.4893(2) -0.0694(2) 0.0344(8) Uani 1 1 d . . . H22 H -0.2118 0.4334 -0.0892 0.041 Uiso 1 1 calc R . . C23 C -0.1416(3) 0.5590(2) -0.0152(2) 0.0338(7) Uani 1 1 d . . . H23 H -0.2067 0.5526 0.0001 0.041 Uiso 1 1 calc R . . C24 C -0.0410(3) 0.6366(2) 0.01513(18) 0.0255(6) Uani 1 1 d . . . H24 H -0.0387 0.6838 0.0518 0.031 Uiso 1 1 calc R . . C25 C 0.0529(3) 0.5863(3) -0.0591(2) 0.0459(10) Uani 1 1 d . . . C26 C 0.5808(3) 0.6142(2) 0.17747(19) 0.0337(8) Uani 1 1 d . . . H26 H 0.6226 0.6772 0.1919 0.040 Uiso 1 1 calc R . . C27 C 0.6079(3) 0.5641(2) 0.1266(2) 0.0322(7) Uani 1 1 d . . . H27 H 0.6651 0.5924 0.1061 0.039 Uiso 1 1 calc R . . C28 C 0.5522(3) 0.4740(2) 0.1061(2) 0.0341(8) Uani 1 1 d . . . H28 H 0.5712 0.4373 0.0730 0.041 Uiso 1 1 calc R . . C29 C 0.4627(3) 0.4362(2) 0.1368(2) 0.0312(7) Uani 1 1 d . . . C30 C 0.3937(3) 0.3409(3) 0.1161(2) 0.0460(10) Uani 1 1 d . . . H30 H 0.4097 0.3013 0.0835 0.055 Uiso 1 1 calc R . . C31 C 0.3061(3) 0.3079(2) 0.1432(2) 0.0320(7) Uani 1 1 d . . . H31 H 0.2600 0.2454 0.1267 0.038 Uiso 1 1 calc R . . C32 C 0.2797(3) 0.3641(2) 0.19641(18) 0.0265(7) Uani 1 1 d . . . C33 C 0.1798(3) 0.3389(2) 0.21900(19) 0.0296(7) Uani 1 1 d . . . H33 H 0.1205 0.2799 0.1947 0.036 Uiso 1 1 calc R . . C34 C 0.1635(3) 0.3905(2) 0.27030(19) 0.0279(7) Uani 1 1 d . . . H34 H 0.1058 0.3679 0.2920 0.033 Uiso 1 1 calc R . . C35 C 0.2358(3) 0.4802(2) 0.2908(2) 0.0396(8) Uani 1 1 d . . . H35 H 0.2212 0.5206 0.3237 0.048 Uiso 1 1 calc R . . C36 C 0.3463(3) 0.4552(2) 0.21827(19) 0.0291(7) Uani 1 1 d . . . C37 C 0.4407(3) 0.4930(2) 0.1887(2) 0.0332(7) Uani 1 1 d . . . C38 C 0.6120(3) 0.8511(2) 0.2823(2) 0.0495(10) Uani 1 1 d . . . H38 H 0.5544 0.8380 0.2294 0.059 Uiso 1 1 calc R . . C39 C 0.7061(3) 0.9351(2) 0.3161(2) 0.0394(8) Uani 1 1 d . . . H39 H 0.7109 0.9795 0.2871 0.047 Uiso 1 1 calc R . . C40 C 0.7911(3) 0.9528(2) 0.3909(2) 0.0431(9) Uani 1 1 d . . . H40 H 0.8579 1.0085 0.4124 0.052 Uiso 1 1 calc R . . C41 C 0.7821(3) 0.8906(3) 0.4369(2) 0.0432(9) Uani 1 1 d . . . C42 C 0.8689(3) 0.9083(3) 0.5209(2) 0.0472(10) Uani 1 1 d . . . H42 H 0.9309 0.9660 0.5473 0.057 Uiso 1 1 calc R . . C43 C 0.8600(3) 0.8426(3) 0.5600(2) 0.0479(10) Uani 1 1 d . . . H43 H 0.9185 0.8535 0.6121 0.057 Uiso 1 1 calc R . . C44 C 0.7653(3) 0.7592(2) 0.5238(2) 0.0346(8) Uani 1 1 d . . . C45 C 0.7508(3) 0.6899(3) 0.5634(2) 0.0489(10) Uani 1 1 d . . . H45 H 0.8065 0.6979 0.6158 0.059 Uiso 1 1 calc R . . C46 C 0.6554(3) 0.6123(3) 0.5243(2) 0.0384(8) Uani 1 1 d . . . H46 H 0.6447 0.5642 0.5489 0.046 Uiso 1 1 calc R . . C47 C 0.5693(4) 0.6007(3) 0.4458(2) 0.0508(10) Uani 1 1 d . . . H47 H 0.5002 0.5464 0.4219 0.061 Uiso 1 1 calc R . . C48 C 0.6764(3) 0.7396(2) 0.4422(2) 0.0407(9) Uani 1 1 d . . . C49 C 0.6880(3) 0.8084(2) 0.4002(2) 0.0450(9) Uani 1 1 d . . . C50 C 0.0213(3) 0.5628(2) 0.4152(2) 0.0365(8) Uani 1 1 d . . . C51 C -0.0450(3) 0.6166(2) 0.39427(18) 0.0260(7) Uani 1 1 d . . . H51 H -0.0055 0.6798 0.4124 0.031 Uiso 1 1 calc R . . C52 C -0.1699(3) 0.5764(2) 0.3464(2) 0.0343(8) Uani 1 1 d . . . H52 H -0.2140 0.6125 0.3323 0.041 Uiso 1 1 calc R . . C53 C -0.2279(3) 0.4831(2) 0.3201(2) 0.0371(8) Uani 1 1 d . . . H53 H -0.3117 0.4562 0.2889 0.045 Uiso 1 1 calc R . . C54 C -0.1632(3) 0.4285(2) 0.3394(2) 0.0352(8) Uani 1 1 d . . . H54 H -0.2034 0.3654 0.3204 0.042 Uiso 1 1 calc R . . C55 C -0.0384(3) 0.4678(2) 0.3870(2) 0.0352(8) Uani 1 1 d . . . C56 C 0.0332(3) 0.4204(2) 0.4162(2) 0.0344(8) Uani 1 1 d . . . H56 H -0.0027 0.3570 0.4000 0.041 Uiso 1 1 calc R . . C57 C 0.1485(3) 0.4599(2) 0.4650(2) 0.0328(7) Uani 1 1 d . . . H57 H 0.1922 0.4245 0.4833 0.039 Uiso 1 1 calc R . . C58 C 0.2065(3) 0.5534(2) 0.4900(2) 0.0332(7) Uani 1 1 d . . . C59 C 0.3377(3) 0.5973(2) 0.5478(2) 0.0376(8) Uani 1 1 d . . . C60 C 0.4916(3) 0.7469(2) 0.6148(2) 0.0364(8) Uani 1 1 d . . . C61 C 0.5877(3) 0.7278(3) 0.6632(2) 0.0411(8) Uani 1 1 d . . . H61 H 0.5769 0.6681 0.6645 0.049 Uiso 1 1 calc R . . C62 C 0.7003(3) 0.7992(2) 0.7099(2) 0.0336(7) Uani 1 1 d . . . H62 H 0.7654 0.7868 0.7419 0.040 Uiso 1 1 calc R . . C63 C 0.7168(3) 0.8890(3) 0.7091(2) 0.0400(8) Uani 1 1 d . . . H63 H 0.7920 0.9365 0.7408 0.048 Uiso 1 1 calc R . . C64 C 0.6192(3) 0.9067(2) 0.6603(2) 0.0407(9) Uani 1 1 d . . . C65 C 0.5065(3) 0.8361(2) 0.6128(2) 0.0329(7) Uani 1 1 d . . . C66 C 0.4182(3) 0.9258(2) 0.5568(2) 0.0386(8) Uani 1 1 d . . . H66 H 0.3522 0.9347 0.5215 0.046 Uiso 1 1 calc R . . C67 C 0.5267(3) 1.0004(2) 0.6044(2) 0.0328(7) Uani 1 1 d . . . H67 H 0.5299 1.0585 0.6015 0.039 Uiso 1 1 calc R . . C68 C 0.6276(3) 0.9921(2) 0.6546(2) 0.0327(8) Uani 1 1 d . . . H68 H 0.7002 1.0429 0.6843 0.039 Uiso 1 1 calc R . . C69 C 0.0814(6) 0.0741(5) 0.7872(4) 0.0357(15) Uani 0.50 1 d P A 1 H69A H 0.0429 0.1145 0.7686 0.054 Uiso 0.50 1 calc PR A 1 H69B H 0.0245 0.0121 0.7610 0.054 Uiso 0.50 1 calc PR A 1 H69C H 0.1515 0.0855 0.7738 0.054 Uiso 0.50 1 calc PR A 1 C70 C 0.1183(7) 0.0892(5) 0.8719(6) 0.054(2) Uani 0.50 1 d P A 1 C71 C -0.0657(6) -0.0160(5) 0.9189(5) 0.0408(17) Uani 0.50 1 d P B 2 H71A H -0.0801 -0.0714 0.8830 0.061 Uiso 0.50 1 calc PR B 2 H71B H -0.1281 0.0056 0.8940 0.061 Uiso 0.50 1 calc PR B 2 H71C H -0.0678 -0.0274 0.9698 0.061 Uiso 0.50 1 calc PR B 2 C72 C 0.0539(5) 0.0527(4) 0.9341(4) 0.0312(15) Uani 0.50 1 d P B 2 Fe1 Fe 0.21035(4) 0.75681(3) 0.03301(3) 0.03027(12) Uani 1 1 d . . . Fe2 Fe 0.26358(4) 0.73137(3) 0.50229(3) 0.03118(12) Uani 1 1 d . . . Mn1 Mn 0.43810(4) 0.65911(3) 0.28720(3) 0.03176(13) Uani 1 1 d . . . N1 N 0.0872(2) 0.83283(18) -0.10460(16) 0.0305(6) Uani 1 1 d . . . N2 N 0.1219(2) 0.84611(19) 0.14688(17) 0.0312(6) Uani 1 1 d . . . N3 N 0.3359(2) 0.69522(18) 0.18206(16) 0.0284(6) Uani 1 1 d . . . N4 N 0.3429(2) 0.69591(19) 0.35949(17) 0.0331(6) Uani 1 1 d . . . N5 N 0.1258(2) 0.8290(2) 0.39856(18) 0.0382(7) Uani 1 1 d . . . N6 N 0.1602(3) 0.76524(19) 0.63257(17) 0.0347(6) Uani 1 1 d . . . N7 N 0.3802(2) 0.84306(19) 0.05379(17) 0.0347(6) Uani 1 1 d . . . N8 N 0.2453(2) 0.6843(2) -0.03548(16) 0.0324(6) Uani 1 1 d . . . N9 N 0.0555(2) 0.65075(18) -0.00340(15) 0.0285(6) Uani 1 1 d . . . N10 N 0.4995(2) 0.5807(2) 0.2083(2) 0.0406(7) Uani 1 1 d . . . N11 N 0.3264(2) 0.51412(18) 0.26683(16) 0.0291(6) Uani 1 1 d . . . N12 N 0.5815(2) 0.6620(2) 0.40516(19) 0.0418(8) Uani 1 1 d . . . N13 N 0.6010(2) 0.7875(2) 0.32363(17) 0.0377(7) Uani 1 1 d . . . N14 N 0.1488(3) 0.60399(19) 0.46379(17) 0.0358(7) Uani 1 1 d . . . N15 N 0.3750(2) 0.6867(2) 0.56533(16) 0.0346(7) Uani 1 1 d . . . N16 N 0.4082(2) 0.84415(19) 0.56117(18) 0.0350(7) Uani 1 1 d . . . N17 N 0.1518(3) 0.1037(2) 0.9460(2) 0.0389(7) Uani 0.50 1 d P A 1 N18 N 0.1518(3) 0.1037(2) 0.9460(2) 0.0389(7) Uani 0.50 1 d P B 2 O1 O 0.4108(2) 0.66475(18) -0.06429(15) 0.0445(6) Uani 1 1 d . . . O2 O 0.4054(2) 0.55228(16) 0.57391(15) 0.0368(6) Uani 1 1 d . . . O1W O 0.0098(2) 0.77786(16) 0.71870(14) 0.0387(6) Uani 1 1 d . . . H1X H 0.0539 0.7740 0.6927 0.046 Uiso 1 1 d R . . H1Y H 0.0548 0.8004 0.7694 0.046 Uiso 1 1 d R . . O2W O -0.0036(2) 0.72001(17) 0.22784(16) 0.0522(7) Uani 1 1 d . . . H2X H 0.0244 0.7353 0.2798 0.063 Uiso 1 1 d R . . H2Y H 0.0210 0.7690 0.2136 0.063 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0337(17) 0.0284(17) 0.0250(16) 0.0080(13) 0.0171(14) 0.0099(14) C2 0.0412(18) 0.0294(17) 0.0298(17) 0.0119(14) 0.0198(15) 0.0124(15) C3 0.0294(17) 0.0351(18) 0.0265(17) 0.0062(14) 0.0087(14) 0.0077(15) C4 0.0313(16) 0.0119(14) 0.0278(16) -0.0027(12) 0.0039(13) 0.0065(13) C5 0.0381(18) 0.0363(19) 0.0379(19) 0.0228(16) 0.0207(15) 0.0207(16) C6 0.042(2) 0.042(2) 0.0305(19) 0.0161(16) 0.0074(16) 0.0163(17) C7 0.0243(16) 0.0239(16) 0.0356(18) 0.0079(14) -0.0050(13) 0.0133(14) C8 0.0381(19) 0.0327(19) 0.0344(19) -0.0052(15) 0.0095(15) 0.0118(16) C9 0.0367(19) 0.041(2) 0.045(2) -0.0042(17) 0.0164(17) 0.0127(17) C10 0.0365(18) 0.0291(17) 0.0254(17) 0.0061(14) 0.0000(14) 0.0195(15) C11 0.0313(18) 0.043(2) 0.039(2) -0.0135(17) 0.0191(16) -0.0046(16) C12 0.0301(18) 0.038(2) 0.040(2) -0.0179(16) 0.0099(15) 0.0025(16) C13 0.0331(17) 0.0246(17) 0.0350(19) 0.0063(14) 0.0114(15) 0.0068(14) C14 0.0354(19) 0.0325(19) 0.046(2) -0.0001(16) 0.0094(16) 0.0145(16) C15 0.0320(18) 0.044(2) 0.0326(19) -0.0042(16) 0.0068(15) 0.0092(16) C16 0.0327(18) 0.0340(19) 0.043(2) -0.0037(16) 0.0175(16) 0.0081(16) C17 0.0404(19) 0.0241(16) 0.0339(18) 0.0041(14) 0.0191(15) 0.0076(15) C18 0.0285(16) 0.0393(19) 0.0219(16) 0.0065(14) 0.0073(13) 0.0134(15) C19 0.0360(19) 0.041(2) 0.042(2) -0.0154(17) 0.0070(16) 0.0131(17) C20 0.0226(15) 0.0225(16) 0.0290(17) 0.0064(13) -0.0031(13) 0.0001(13) C21 0.0384(18) 0.0314(18) 0.0272(17) 0.0099(14) 0.0097(14) 0.0142(15) C22 0.0347(18) 0.0290(18) 0.0285(18) 0.0063(14) 0.0045(14) 0.0080(15) C23 0.0341(18) 0.0367(19) 0.0263(17) 0.0126(15) 0.0093(14) 0.0103(15) C24 0.0258(15) 0.0263(16) 0.0218(16) 0.0110(13) 0.0029(12) 0.0123(13) C25 0.0313(18) 0.040(2) 0.049(2) -0.0126(17) 0.0119(17) 0.0067(17) C26 0.0354(18) 0.042(2) 0.0255(17) 0.0167(15) 0.0094(14) 0.0175(16) C27 0.0228(16) 0.0291(18) 0.0362(19) 0.0021(14) 0.0072(14) 0.0071(14) C28 0.0281(16) 0.0260(17) 0.044(2) 0.0009(15) 0.0150(15) 0.0080(14) C29 0.0340(17) 0.0312(18) 0.0377(19) 0.0125(15) 0.0198(15) 0.0172(15) C30 0.041(2) 0.040(2) 0.059(3) 0.0008(18) 0.0325(19) 0.0087(17) C31 0.0326(17) 0.0234(16) 0.0321(18) 0.0018(14) 0.0109(14) 0.0053(14) C32 0.0295(16) 0.0303(17) 0.0241(16) 0.0147(13) 0.0099(13) 0.0151(14) C33 0.0197(15) 0.0300(17) 0.0263(17) -0.0007(13) 0.0058(13) 0.0007(13) C34 0.0277(16) 0.0322(17) 0.0269(17) 0.0142(14) 0.0143(13) 0.0099(14) C35 0.0312(18) 0.0276(18) 0.056(2) 0.0015(16) 0.0191(17) 0.0083(15) C36 0.0291(16) 0.0292(17) 0.0282(17) 0.0133(14) 0.0126(14) 0.0075(14) C37 0.0259(16) 0.0323(18) 0.0343(19) 0.0052(15) 0.0119(14) 0.0042(14) C38 0.043(2) 0.033(2) 0.044(2) 0.0152(17) -0.0107(17) 0.0065(17) C39 0.0241(16) 0.0333(19) 0.045(2) 0.0088(16) 0.0028(15) 0.0043(15) C40 0.0356(19) 0.034(2) 0.037(2) 0.0062(16) 0.0101(16) -0.0080(16) C41 0.041(2) 0.043(2) 0.0207(17) 0.0080(15) 0.0060(15) -0.0058(17) C42 0.040(2) 0.051(2) 0.031(2) 0.0124(18) 0.0079(16) 0.0002(18) C43 0.0338(19) 0.040(2) 0.037(2) 0.0017(17) -0.0185(16) 0.0113(17) C44 0.0227(16) 0.0376(19) 0.0348(19) 0.0054(15) 0.0004(14) 0.0143(15) C45 0.034(2) 0.039(2) 0.045(2) 0.0135(18) -0.0116(17) 0.0073(17) C46 0.0301(18) 0.046(2) 0.0333(19) 0.0134(17) 0.0035(15) 0.0159(17) C47 0.047(2) 0.053(2) 0.0291(19) 0.0186(18) 0.0054(17) -0.0005(19) C48 0.0278(18) 0.038(2) 0.034(2) 0.0098(16) 0.0049(15) -0.0052(16) C49 0.0296(18) 0.0320(19) 0.039(2) 0.0055(16) -0.0063(16) -0.0068(16) C50 0.0366(19) 0.0314(19) 0.037(2) 0.0099(15) 0.0104(15) 0.0124(16) C51 0.0281(16) 0.0285(17) 0.0247(16) 0.0137(13) 0.0157(13) 0.0076(14) C52 0.0286(17) 0.0290(18) 0.046(2) 0.0108(16) 0.0134(15) 0.0139(15) C53 0.0314(17) 0.0371(19) 0.039(2) -0.0102(15) 0.0134(15) 0.0160(16) C54 0.0373(19) 0.0348(19) 0.0354(19) 0.0042(15) 0.0183(16) 0.0145(16) C55 0.0410(19) 0.0316(18) 0.0305(18) 0.0182(15) 0.0125(15) 0.0096(16) C56 0.0364(18) 0.0343(19) 0.040(2) 0.0215(16) 0.0212(16) 0.0122(16) C57 0.0347(18) 0.0274(17) 0.0336(19) 0.0102(15) 0.0122(15) 0.0097(15) C58 0.0312(17) 0.0265(17) 0.0341(18) 0.0068(14) 0.0071(14) 0.0086(15) C59 0.0408(19) 0.0335(19) 0.041(2) 0.0196(16) 0.0150(16) 0.0161(17) C60 0.0337(18) 0.0278(18) 0.051(2) -0.0004(16) 0.0154(16) 0.0210(15) C61 0.039(2) 0.038(2) 0.035(2) 0.0141(16) 0.0064(16) 0.0103(17) C62 0.0302(17) 0.0310(18) 0.0378(19) 0.0121(15) 0.0141(15) 0.0085(15) C63 0.0313(18) 0.041(2) 0.038(2) 0.0040(16) 0.0044(15) 0.0142(16) C64 0.0344(19) 0.037(2) 0.036(2) 0.0144(16) 0.0013(15) 0.0078(16) C65 0.0295(17) 0.0349(19) 0.0377(19) 0.0121(15) 0.0165(15) 0.0127(15) C66 0.0308(18) 0.0290(19) 0.041(2) 0.0073(16) 0.0085(15) 0.0001(15) C67 0.0384(18) 0.0342(19) 0.0293(18) 0.0176(15) 0.0146(15) 0.0144(16) C68 0.0311(17) 0.0309(18) 0.0327(18) 0.0181(15) 0.0151(15) 0.0024(14) C69 0.035(4) 0.033(4) 0.037(4) 0.011(3) 0.013(3) 0.011(3) C70 0.030(4) 0.028(4) 0.058(6) -0.006(4) -0.006(4) -0.013(3) C71 0.040(4) 0.039(4) 0.039(4) 0.021(3) 0.012(3) 0.010(3) C72 0.019(3) 0.024(3) 0.036(4) 0.007(3) -0.001(3) 0.002(3) Fe1 0.0320(2) 0.0235(2) 0.0292(3) -0.00003(19) 0.0103(2) 0.0079(2) Fe2 0.0290(2) 0.0306(3) 0.0280(3) 0.0079(2) 0.0050(2) 0.0111(2) Mn1 0.0234(2) 0.0260(3) 0.0264(3) 0.0001(2) -0.0007(2) -0.0003(2) N1 0.0297(14) 0.0277(14) 0.0314(15) 0.0045(12) 0.0110(12) 0.0105(12) N2 0.0280(14) 0.0370(16) 0.0374(16) 0.0153(13) 0.0239(12) 0.0101(12) N3 0.0273(13) 0.0257(14) 0.0273(14) 0.0074(11) 0.0106(11) 0.0047(11) N4 0.0218(13) 0.0322(15) 0.0402(17) 0.0101(13) 0.0092(12) 0.0075(12) N5 0.0289(15) 0.0379(17) 0.0370(17) 0.0081(13) 0.0011(12) 0.0130(13) N6 0.0373(16) 0.0343(16) 0.0340(16) 0.0118(13) 0.0093(13) 0.0199(13) N7 0.0299(15) 0.0368(16) 0.0331(16) 0.0017(13) 0.0145(12) 0.0088(13) N8 0.0229(13) 0.0419(17) 0.0233(14) -0.0025(12) -0.0013(11) 0.0163(13) N9 0.0255(13) 0.0345(15) 0.0203(13) 0.0048(11) 0.0065(11) 0.0090(12) N10 0.0216(14) 0.0331(16) 0.060(2) 0.0034(14) 0.0165(14) 0.0051(12) N11 0.0293(14) 0.0269(14) 0.0263(14) 0.0065(11) 0.0101(11) 0.0066(12) N12 0.0241(14) 0.0320(16) 0.0477(19) 0.0164(14) -0.0058(13) 0.0038(13) N13 0.0274(14) 0.0375(16) 0.0317(16) 0.0124(13) 0.0072(12) -0.0033(13) N14 0.0348(15) 0.0342(16) 0.0336(16) 0.0147(13) 0.0093(13) 0.0100(13) N15 0.0358(15) 0.0371(17) 0.0231(14) 0.0110(12) 0.0030(12) 0.0128(13) N16 0.0333(15) 0.0278(15) 0.0429(17) -0.0054(12) 0.0165(13) 0.0145(13) N17 0.0365(17) 0.0373(17) 0.049(2) -0.0010(14) 0.0194(15) 0.0232(15) N18 0.0365(17) 0.0373(17) 0.049(2) -0.0010(14) 0.0194(15) 0.0232(15) O1 0.0460(14) 0.0464(15) 0.0410(15) -0.0013(12) 0.0219(12) 0.0181(13) O2 0.0329(12) 0.0401(14) 0.0434(14) 0.0243(12) 0.0163(11) 0.0160(11) O1W 0.0379(13) 0.0437(15) 0.0331(13) 0.0099(11) 0.0123(11) 0.0164(12) O2W 0.0369(14) 0.0341(14) 0.0438(15) -0.0176(12) 0.0108(12) -0.0210(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 C1 N1 1.133(3) . ? C1 Fe1 1.939(3) . ? C2 N2 1.111(3) . ? C2 Fe1 1.955(3) . ? C3 N3 1.145(3) . ? C3 Fe1 1.936(3) . ? C4 N4 1.175(3) . ? C4 Fe2 1.933(3) . ? C5 N5 1.130(3) . ? C5 Fe2 1.921(3) . ? C6 N6 1.134(4) . ? C6 Fe2 1.978(4) . ? C7 N7 1.320(3) . ? C7 C12 1.385(5) . ? C7 C8 1.401(5) . ? C8 C9 1.379(5) . ? C8 H8 0.9300 . ? C9 C10 1.387(5) . ? C9 H9 0.9300 . ? C10 C11 1.385(5) . ? C10 H10 0.9300 . ? C11 C12 1.379(5) . ? C11 H11 0.9300 . ? C12 C13 1.392(5) . ? C13 C14 1.323(5) . ? C13 H13 0.9300 . ? C14 C15 1.414(5) . ? C14 H14 0.9300 . ? C15 N7 1.319(4) . ? C15 C16 1.474(5) . ? C16 O1 1.294(3) . ? C16 N8 1.373(3) . ? C17 N8 1.346(3) . ? C17 C25 1.387(5) . ? C17 C18 1.389(5) . ? C18 C19 1.390(5) . ? C18 H18 0.9300 . ? C19 C20 1.394(5) . ? C19 H19 0.9300 . ? C20 C21 1.377(5) . ? C20 H20 0.9300 . ? C21 C25 1.396(5) . ? C21 C22 1.426(5) . ? C22 C23 1.371(5) . ? C22 H22 0.9300 . ? C23 C24 1.340(4) . ? C23 H23 0.9300 . ? C24 N9 1.325(3) . ? C24 H24 0.9300 . ? C25 N9 1.335(4) . ? C26 N10 1.318(3) . ? C26 C27 1.348(5) . ? C26 H26 0.9300 . ? C27 C28 1.326(4) . ? C27 H27 0.9300 . ? C28 C29 1.413(4) . ? C28 H28 0.9300 . ? C29 C37 1.384(5) . ? C29 C30 1.419(5) . ? C30 C31 1.333(5) . ? C30 H30 0.9300 . ? C31 C32 1.432(4) . ? C31 H31 0.9300 . ? C32 C36 1.355(4) . ? C32 C33 1.403(4) . ? C33 C34 1.280(4) . ? C33 H33 0.9300 . ? C34 C35 1.352(5) . ? C34 H34 0.9300 . ? C35 N11 1.330(3) . ? C35 H35 0.9300 . ? C36 N11 1.352(3) . ? C36 C37 1.449(4) . ? C37 N10 1.295(3) . ? C38 N13 1.332(4) . ? C38 C39 1.367(5) . ? C38 H38 0.9300 . ? C39 C40 1.335(5) . ? C39 H39 0.9300 . ? C40 C41 1.373(4) . ? C40 H40 0.9300 . ? C41 C49 1.351(5) . ? C41 C42 1.463(5) . ? C42 C43 1.333(5) . ? C42 H42 0.9300 . ? C43 C44 1.365(5) . ? C43 H43 0.9300 . ? C44 C45 1.388(5) . ? C44 C48 1.437(5) . ? C45 C46 1.317(5) . ? C45 H45 0.9300 . ? C46 C47 1.408(5) . ? C46 H46 0.9300 . ? C47 N12 1.294(5) . ? C47 H47 0.9300 . ? C48 N12 1.310(4) . ? C48 C49 1.408(5) . ? C49 N13 1.358(4) . ? C50 C51 1.392(5) . ? C50 C55 1.401(5) . ? C50 N14 1.418(4) . ? C51 C52 1.390(4) . ? C51 H51 0.9300 . ? C52 C53 1.374(5) . ? C52 H52 0.9300 . ? C53 C54 1.384(5) . ? C53 H53 0.9300 . ? C54 C55 1.388(5) . ? C54 H54 0.9300 . ? C55 C56 1.381(5) . ? C56 C57 1.302(5) . ? C56 H56 0.9300 . ? C57 C58 1.375(5) . ? C57 H57 0.9300 . ? C58 N14 1.292(4) . ? C58 C59 1.490(5) . ? C59 O2 1.302(4) . ? C59 N15 1.318(4) . ? C60 N15 1.368(4) . ? C60 C61 1.388(5) . ? C60 C65 1.391(5) . ? C61 C62 1.392(5) . ? C61 H61 0.9300 . ? C62 C63 1.392(5) . ? C62 H62 0.9300 . ? C63 C64 1.392(5) . ? C63 H63 0.9300 . ? C64 C68 1.362(5) . ? C64 C65 1.390(5) . ? C65 N16 1.334(4) . ? C66 N16 1.292(4) . ? C66 C67 1.391(5) . ? C66 H66 0.9300 . ? C67 C68 1.353(5) . ? C67 H67 0.9300 . ? C68 H68 0.9300 . ? C69 C70 1.397(11) . ? C69 H69A 0.9600 . ? C69 H69B 0.9600 . ? C69 H69C 0.9600 . ? C70 N17 1.219(9) . ? C71 C72 1.459(9) . ? C71 H71A 0.9600 . ? C71 H71B 0.9600 . ? C71 H71C 0.9600 . ? Fe1 N8 1.852(3) . ? Fe1 N9 1.959(3) . ? Fe1 N7 2.011(3) . ? Fe2 N15 1.890(3) . ? Fe2 N16 1.951(3) . ? Fe2 N14 1.951(3) . ? Mn1 N3 2.166(3) . ? Mn1 N4 2.194(3) . ? Mn1 N11 2.201(3) . ? Mn1 N13 2.214(3) . ? Mn1 N12 2.263(3) . ? Mn1 N10 2.271(3) . ? O1W H1X 0.8501 . ? O1W H1Y 0.8500 . ? O2W H2X 0.8501 . ? O2W H2Y 0.8500 . ? 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 N1 C1 Fe1 176.7(3) . . ? N2 C2 Fe1 174.1(3) . . ? N3 C3 Fe1 178.2(3) . . ? N4 C4 Fe2 177.3(2) . . ? N5 C5 Fe2 177.6(3) . . ? N6 C6 Fe2 177.7(3) . . ? N7 C7 C12 122.5(3) . . ? N7 C7 C8 118.0(3) . . ? C12 C7 C8 119.5(3) . . ? C9 C8 C7 119.8(3) . . ? C9 C8 H8 120.1 . . ? C7 C8 H8 120.1 . . ? C8 C9 C10 120.6(3) . . ? C8 C9 H9 119.7 . . ? C10 C9 H9 119.7 . . ? C11 C10 C9 119.3(3) . . ? C11 C10 H10 120.3 . . ? C9 C10 H10 120.3 . . ? C12 C11 C10 120.7(3) . . ? C12 C11 H11 119.6 . . ? C10 C11 H11 119.6 . . ? C11 C12 C7 120.1(3) . . ? C11 C12 C13 118.9(3) . . ? C7 C12 C13 120.9(3) . . ? C14 C13 C12 116.9(3) . . ? C14 C13 H13 121.6 . . ? C12 C13 H13 121.6 . . ? C13 C14 C15 118.8(3) . . ? C13 C14 H14 120.6 . . ? C15 C14 H14 120.6 . . ? N7 C15 C14 125.1(3) . . ? N7 C15 C16 116.7(3) . . ? C14 C15 C16 118.1(3) . . ? O1 C16 N8 130.3(3) . . ? O1 C16 C15 120.9(3) . . ? N8 C16 C15 108.8(3) . . ? N8 C17 C25 112.9(3) . . ? N8 C17 C18 127.3(3) . . ? C25 C17 C18 119.7(3) . . ? C17 C18 C19 120.6(3) . . ? C17 C18 H18 119.7 . . ? C19 C18 H18 119.7 . . ? C18 C19 C20 119.0(3) . . ? C18 C19 H19 120.5 . . ? C20 C19 H19 120.5 . . ? C21 C20 C19 121.0(3) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C20 C21 C25 119.6(3) . . ? C20 C21 C22 123.5(3) . . ? C25 C21 C22 116.9(3) . . ? C23 C22 C21 119.9(3) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C24 C23 C22 117.8(3) . . ? C24 C23 H23 121.1 . . ? C22 C23 H23 121.1 . . ? N9 C24 C23 124.7(3) . . ? N9 C24 H24 117.7 . . ? C23 C24 H24 117.7 . . ? N9 C25 C17 118.6(3) . . ? N9 C25 C21 121.2(3) . . ? C17 C25 C21 120.1(3) . . ? N10 C26 C27 124.9(3) . . ? N10 C26 H26 117.5 . . ? C27 C26 H26 117.5 . . ? C28 C27 C26 119.2(3) . . ? C28 C27 H27 120.4 . . ? C26 C27 H27 120.4 . . ? C27 C28 C29 117.1(3) . . ? C27 C28 H28 121.5 . . ? C29 C28 H28 121.5 . . ? C37 C29 C28 119.6(3) . . ? C37 C29 C30 118.5(3) . . ? C28 C29 C30 121.9(3) . . ? C31 C30 C29 120.3(3) . . ? C31 C30 H30 119.8 . . ? C29 C30 H30 119.8 . . ? C30 C31 C32 123.1(3) . . ? C30 C31 H31 118.5 . . ? C32 C31 H31 118.5 . . ? C36 C32 C33 114.0(3) . . ? C36 C32 C31 117.5(3) . . ? C33 C32 C31 127.6(3) . . ? C34 C33 C32 125.3(3) . . ? C34 C33 H33 117.4 . . ? C32 C33 H33 117.4 . . ? C33 C34 C35 115.5(3) . . ? C33 C34 H34 122.3 . . ? C35 C34 H34 122.3 . . ? N11 C35 C34 124.0(3) . . ? N11 C35 H35 118.0 . . ? C34 C35 H35 118.0 . . ? N11 C36 C32 121.9(3) . . ? N11 C36 C37 117.5(3) . . ? C32 C36 C37 120.6(3) . . ? N10 C37 C29 121.0(3) . . ? N10 C37 C36 118.9(3) . . ? C29 C37 C36 120.0(3) . . ? N13 C38 C39 121.4(3) . . ? N13 C38 H38 119.3 . . ? C39 C38 H38 119.3 . . ? C40 C39 C38 119.3(3) . . ? C40 C39 H39 120.4 . . ? C38 C39 H39 120.4 . . ? C39 C40 C41 121.5(3) . . ? C39 C40 H40 119.2 . . ? C41 C40 H40 119.2 . . ? C49 C41 C40 116.5(3) . . ? C49 C41 C42 119.8(3) . . ? C40 C41 C42 123.7(3) . . ? C43 C42 C41 120.6(4) . . ? C43 C42 H42 119.7 . . ? C41 C42 H42 119.7 . . ? C42 C43 C44 120.3(3) . . ? C42 C43 H43 119.8 . . ? C44 C43 H43 119.9 . . ? C43 C44 C45 122.0(3) . . ? C43 C44 C48 120.9(3) . . ? C45 C44 C48 117.1(3) . . ? C46 C45 C44 117.8(3) . . ? C46 C45 H45 121.1 . . ? C44 C45 H45 121.1 . . ? C45 C46 C47 121.2(4) . . ? C45 C46 H46 119.4 . . ? C47 C46 H46 119.4 . . ? N12 C47 C46 123.2(4) . . ? N12 C47 H47 118.4 . . ? C46 C47 H47 118.4 . . ? N12 C48 C49 117.6(3) . . ? N12 C48 C44 123.7(3) . . ? C49 C48 C44 118.7(3) . . ? C41 C49 N13 123.4(3) . . ? C41 C49 C48 119.7(3) . . ? N13 C49 C48 116.8(3) . . ? C51 C50 C55 119.6(3) . . ? C51 C50 N14 120.2(3) . . ? C55 C50 N14 120.2(3) . . ? C52 C51 C50 120.3(3) . . ? C52 C51 H51 119.8 . . ? C50 C51 H51 119.8 . . ? C53 C52 C51 119.6(3) . . ? C53 C52 H52 120.2 . . ? C51 C52 H52 120.2 . . ? C52 C53 C54 120.9(3) . . ? C52 C53 H53 119.5 . . ? C54 C53 H53 119.5 . . ? C53 C54 C55 120.0(3) . . ? C53 C54 H54 120.0 . . ? C55 C54 H54 120.0 . . ? C56 C55 C54 125.1(3) . . ? C56 C55 C50 115.1(3) . . ? C54 C55 C50 119.5(3) . . ? C57 C56 C55 123.3(3) . . ? C57 C56 H56 118.3 . . ? C55 C56 H56 118.3 . . ? C56 C57 C58 120.7(3) . . ? C56 C57 H57 119.7 . . ? C58 C57 H57 119.7 . . ? N14 C58 C57 120.9(3) . . ? N14 C58 C59 119.3(3) . . ? C57 C58 C59 119.8(3) . . ? O2 C59 N15 125.8(3) . . ? O2 C59 C58 123.8(3) . . ? N15 C59 C58 110.4(3) . . ? N15 C60 C61 127.8(3) . . ? N15 C60 C65 111.3(3) . . ? C61 C60 C65 120.8(3) . . ? C60 C61 C62 119.2(3) . . ? C60 C61 H61 120.4 . . ? C62 C61 H61 120.4 . . ? C63 C62 C61 120.8(3) . . ? C63 C62 H62 119.6 . . ? C61 C62 H62 119.6 . . ? C64 C63 C62 119.1(3) . . ? C64 C63 H63 120.4 . . ? C62 C63 H63 120.4 . . ? C68 C64 C65 116.1(3) . . ? C68 C64 C63 123.1(3) . . ? C65 C64 C63 120.8(3) . . ? N16 C65 C64 126.3(3) . . ? N16 C65 C60 114.4(3) . . ? C64 C65 C60 119.2(3) . . ? N16 C66 C67 120.7(3) . . ? N16 C66 H66 119.6 . . ? C67 C66 H66 119.6 . . ? C68 C67 C66 122.7(3) . . ? C68 C67 H67 118.6 . . ? C66 C67 H67 118.6 . . ? C67 C68 C64 117.6(3) . . ? C67 C68 H68 121.2 . . ? C64 C68 H68 121.2 . . ? N17 C70 C69 178.9(8) . . ? C72 C71 H71A 109.5 . . ? C72 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C72 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? N8 Fe1 C3 92.28(10) . . ? N8 Fe1 C1 93.65(9) . . ? C3 Fe1 C1 173.74(13) . . ? N8 Fe1 C2 172.32(10) . . ? C3 Fe1 C2 85.53(14) . . ? C1 Fe1 C2 88.85(13) . . ? N8 Fe1 N9 84.05(12) . . ? C3 Fe1 N9 92.66(10) . . ? C1 Fe1 N9 89.98(9) . . ? C2 Fe1 N9 88.69(10) . . ? N8 Fe1 N7 81.06(12) . . ? C3 Fe1 N7 86.18(10) . . ? C1 Fe1 N7 92.73(9) . . ? C2 Fe1 N7 106.09(10) . . ? N9 Fe1 N7 165.01(11) . . ? N15 Fe2 C5 170.12(10) . . ? N15 Fe2 C4 89.85(9) . . ? C5 Fe2 C4 85.27(13) . . ? N15 Fe2 N16 78.93(12) . . ? C5 Fe2 N16 92.80(11) . . ? C4 Fe2 N16 93.78(9) . . ? N15 Fe2 N14 84.51(12) . . ? C5 Fe2 N14 103.83(11) . . ? C4 Fe2 N14 87.62(9) . . ? N16 Fe2 N14 163.37(12) . . ? N15 Fe2 C6 96.65(10) . . ? C5 Fe2 C6 88.80(14) . . ? C4 Fe2 C6 172.65(13) . . ? N16 Fe2 C6 90.83(11) . . ? N14 Fe2 C6 89.59(11) . . ? N3 Mn1 N4 92.77(10) . . ? N3 Mn1 N11 103.58(10) . . ? N4 Mn1 N11 89.47(10) . . ? N3 Mn1 N13 92.37(10) . . ? N4 Mn1 N13 101.68(11) . . ? N11 Mn1 N13 160.13(11) . . ? N3 Mn1 N12 164.03(10) . . ? N4 Mn1 N12 87.99(11) . . ? N11 Mn1 N12 92.37(10) . . ? N13 Mn1 N12 71.88(10) . . ? N3 Mn1 N10 90.60(11) . . ? N4 Mn1 N10 163.76(10) . . ? N11 Mn1 N10 74.30(10) . . ? N13 Mn1 N10 94.04(11) . . ? N12 Mn1 N10 93.10(12) . . ? C3 N3 Mn1 176.49(19) . . ? C4 N4 Mn1 163.7(2) . . ? C15 N7 C7 115.6(2) . . ? C15 N7 Fe1 111.88(17) . . ? C7 N7 Fe1 132.45(17) . . ? C17 N8 C16 124.4(2) . . ? C17 N8 Fe1 115.17(17) . . ? C16 N8 Fe1 119.83(17) . . ? C24 N9 C25 119.3(2) . . ? C24 N9 Fe1 131.61(17) . . ? C25 N9 Fe1 109.03(16) . . ? C37 N10 C26 118.2(2) . . ? C37 N10 Mn1 114.10(17) . . ? C26 N10 Mn1 127.62(18) . . ? C35 N11 C36 117.7(2) . . ? C35 N11 Mn1 126.86(17) . . ? C36 N11 Mn1 115.11(15) . . ? C47 N12 C48 116.9(3) . . ? C47 N12 Mn1 126.1(2) . . ? C48 N12 Mn1 116.0(2) . . ? C38 N13 C49 117.7(3) . . ? C38 N13 Mn1 125.43(17) . . ? C49 N13 Mn1 116.1(2) . . ? C58 N14 C50 119.4(3) . . ? C58 N14 Fe2 109.4(2) . . ? C50 N14 Fe2 131.2(2) . . ? C59 N15 C60 124.9(3) . . ? C59 N15 Fe2 115.3(2) . . ? C60 N15 Fe2 118.9(2) . . ? C66 N16 C65 116.6(3) . . ? C66 N16 Fe2 127.0(2) . . ? C65 N16 Fe2 116.4(2) . . ? H1X O1W H1Y 109.5 . . ? H2X O2W H2Y 106.0 . . ? 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 N7 C7 C8 C9 -180.0(3) . . . . ? C12 C7 C8 C9 -0.7(5) . . . . ? C7 C8 C9 C10 -0.6(6) . . . . ? C8 C9 C10 C11 1.1(6) . . . . ? C9 C10 C11 C12 -0.4(6) . . . . ? C10 C11 C12 C7 -0.9(6) . . . . ? C10 C11 C12 C13 177.6(4) . . . . ? N7 C7 C12 C11 -179.4(3) . . . . ? C8 C7 C12 C11 1.4(6) . . . . ? N7 C7 C12 C13 2.2(6) . . . . ? C8 C7 C12 C13 -177.1(3) . . . . ? C11 C12 C13 C14 -176.8(4) . . . . ? C7 C12 C13 C14 1.7(6) . . . . ? C12 C13 C14 C15 -2.8(5) . . . . ? C13 C14 C15 N7 0.2(6) . . . . ? C13 C14 C15 C16 176.4(4) . . . . ? N7 C15 C16 O1 179.5(3) . . . . ? C14 C15 C16 O1 3.0(5) . . . . ? N7 C15 C16 N8 -1.9(4) . . . . ? C14 C15 C16 N8 -178.4(3) . . . . ? N8 C17 C18 C19 177.0(3) . . . . ? C25 C17 C18 C19 0.2(5) . . . . ? C17 C18 C19 C20 -0.9(5) . . . . ? C18 C19 C20 C21 0.6(5) . . . . ? C19 C20 C21 C25 0.4(5) . . . . ? C19 C20 C21 C22 -178.2(3) . . . . ? C20 C21 C22 C23 -177.3(3) . . . . ? C25 C21 C22 C23 4.1(5) . . . . ? C21 C22 C23 C24 -3.6(5) . . . . ? C22 C23 C24 N9 -0.2(4) . . . . ? N8 C17 C25 N9 2.0(5) . . . . ? C18 C17 C25 N9 179.2(3) . . . . ? N8 C17 C25 C21 -176.4(3) . . . . ? C18 C17 C25 C21 0.9(6) . . . . ? C20 C21 C25 N9 -179.5(3) . . . . ? C22 C21 C25 N9 -0.7(5) . . . . ? C20 C21 C25 C17 -1.2(6) . . . . ? C22 C21 C25 C17 177.6(3) . . . . ? N10 C26 C27 C28 -1.5(5) . . . . ? C26 C27 C28 C29 2.7(5) . . . . ? C27 C28 C29 C37 -2.7(5) . . . . ? C27 C28 C29 C30 177.3(3) . . . . ? C37 C29 C30 C31 3.0(6) . . . . ? C28 C29 C30 C31 -176.9(3) . . . . ? C29 C30 C31 C32 -2.7(6) . . . . ? C30 C31 C32 C36 1.4(5) . . . . ? C30 C31 C32 C33 170.1(4) . . . . ? C36 C32 C33 C34 -14.8(5) . . . . ? C31 C32 C33 C34 176.1(3) . . . . ? C32 C33 C34 C35 13.7(5) . . . . ? C33 C34 C35 N11 -6.2(5) . . . . ? C33 C32 C36 N11 8.3(4) . . . . ? C31 C32 C36 N11 178.5(3) . . . . ? C33 C32 C36 C37 -170.6(3) . . . . ? C31 C32 C36 C37 -0.3(5) . . . . ? C28 C29 C37 N10 1.3(5) . . . . ? C30 C29 C37 N10 -178.7(3) . . . . ? C28 C29 C37 C36 177.9(3) . . . . ? C30 C29 C37 C36 -2.1(5) . . . . ? N11 C36 C37 N10 -1.5(4) . . . . ? C32 C36 C37 N10 177.4(3) . . . . ? N11 C36 C37 C29 -178.1(3) . . . . ? C32 C36 C37 C29 0.8(5) . . . . ? N13 C38 C39 C40 2.3(6) . . . . ? C38 C39 C40 C41 -4.2(6) . . . . ? C39 C40 C41 C49 4.8(4) . . . . ? C39 C40 C41 C42 -176.5(3) . . . . ? C49 C41 C42 C43 3.6(6) . . . . ? C40 C41 C42 C43 -175.0(4) . . . . ? C41 C42 C43 C44 -3.8(6) . . . . ? C42 C43 C44 C45 -178.1(4) . . . . ? C42 C43 C44 C48 2.4(6) . . . . ? C43 C44 C45 C46 178.8(4) . . . . ? C48 C44 C45 C46 -1.7(6) . . . . ? C44 C45 C46 C47 -1.6(6) . . . . ? C45 C46 C47 N12 4.5(7) . . . . ? C43 C44 C48 N12 -177.8(4) . . . . ? C45 C44 C48 N12 2.7(6) . . . . ? C43 C44 C48 C49 -0.7(6) . . . . ? C45 C44 C48 C49 179.8(4) . . . . ? C40 C41 C49 N13 -3.7(6) . . . . ? C42 C41 C49 N13 177.6(4) . . . . ? C40 C41 C49 C48 176.8(3) . . . . ? C42 C41 C49 C48 -1.9(6) . . . . ? N12 C48 C49 C41 177.8(4) . . . . ? C44 C48 C49 C41 0.5(6) . . . . ? N12 C48 C49 N13 -1.7(6) . . . . ? C44 C48 C49 N13 -179.0(3) . . . . ? C55 C50 C51 C52 0.6(5) . . . . ? N14 C50 C51 C52 179.8(3) . . . . ? C50 C51 C52 C53 0.3(5) . . . . ? C51 C52 C53 C54 -1.1(5) . . . . ? C52 C53 C54 C55 1.0(5) . . . . ? C53 C54 C55 C56 173.9(3) . . . . ? C53 C54 C55 C50 -0.2(5) . . . . ? C51 C50 C55 C56 -175.3(3) . . . . ? N14 C50 C55 C56 5.5(5) . . . . ? C51 C50 C55 C54 -0.6(5) . . . . ? N14 C50 C55 C54 -179.9(3) . . . . ? C54 C55 C56 C57 -175.5(3) . . . . ? C50 C55 C56 C57 -1.2(5) . . . . ? C55 C56 C57 C58 -0.7(5) . . . . ? C56 C57 C58 N14 -1.9(5) . . . . ? C56 C57 C58 C59 178.3(3) . . . . ? N14 C58 C59 O2 -175.9(3) . . . . ? C57 C58 C59 O2 3.8(5) . . . . ? N14 C58 C59 N15 1.6(5) . . . . ? C57 C58 C59 N15 -178.6(3) . . . . ? N15 C60 C61 C62 -179.7(3) . . . . ? C65 C60 C61 C62 -0.4(5) . . . . ? C60 C61 C62 C63 0.8(5) . . . . ? C61 C62 C63 C64 -0.7(5) . . . . ? C62 C63 C64 C68 -178.8(3) . . . . ? C62 C63 C64 C65 0.1(6) . . . . ? C68 C64 C65 N16 2.1(6) . . . . ? C63 C64 C65 N16 -176.9(3) . . . . ? C68 C64 C65 C60 179.3(3) . . . . ? C63 C64 C65 C60 0.2(6) . . . . ? N15 C60 C65 N16 -3.2(4) . . . . ? C61 C60 C65 N16 177.4(3) . . . . ? N15 C60 C65 C64 179.3(3) . . . . ? C61 C60 C65 C64 -0.1(5) . . . . ? N16 C66 C67 C68 2.6(6) . . . . ? C66 C67 C68 C64 -2.5(5) . . . . ? C65 C64 C68 C67 0.3(5) . . . . ? C63 C64 C68 C67 179.3(4) . . . . ? N3 Mn1 N4 C4 179.5(7) . . . . ? N11 Mn1 N4 C4 76.0(7) . . . . ? N13 Mn1 N4 C4 -87.5(7) . . . . ? N12 Mn1 N4 C4 -16.4(7) . . . . ? N10 Mn1 N4 C4 77.8(8) . . . . ? C14 C15 N7 C7 3.5(5) . . . . ? C16 C15 N7 C7 -172.8(3) . . . . ? C14 C15 N7 Fe1 -173.6(3) . . . . ? C16 C15 N7 Fe1 10.1(4) . . . . ? C12 C7 N7 C15 -4.5(4) . . . . ? C8 C7 N7 C15 174.7(3) . . . . ? C12 C7 N7 Fe1 171.8(2) . . . . ? C8 C7 N7 Fe1 -9.0(4) . . . . ? N8 Fe1 N7 C15 -11.42(18) . . . . ? C3 Fe1 N7 C15 81.5(2) . . . . ? C1 Fe1 N7 C15 -104.7(2) . . . . ? C2 Fe1 N7 C15 165.7(2) . . . . ? N9 Fe1 N7 C15 -4.5(6) . . . . ? N8 Fe1 N7 C7 172.2(3) . . . . ? C3 Fe1 N7 C7 -94.9(3) . . . . ? C1 Fe1 N7 C7 78.9(3) . . . . ? C2 Fe1 N7 C7 -10.7(3) . . . . ? N9 Fe1 N7 C7 179.1(3) . . . . ? C25 C17 N8 C16 166.2(3) . . . . ? C18 C17 N8 C16 -10.8(5) . . . . ? C25 C17 N8 Fe1 -4.7(4) . . . . ? C18 C17 N8 Fe1 178.3(3) . . . . ? O1 C16 N8 C17 -0.6(5) . . . . ? C15 C16 N8 C17 -179.1(3) . . . . ? O1 C16 N8 Fe1 169.8(3) . . . . ? C15 C16 N8 Fe1 -8.6(4) . . . . ? C3 Fe1 N8 C17 96.83(19) . . . . ? C1 Fe1 N8 C17 -85.21(19) . . . . ? N9 Fe1 N8 C17 4.39(18) . . . . ? N7 Fe1 N8 C17 -177.4(2) . . . . ? C3 Fe1 N8 C16 -74.5(2) . . . . ? C1 Fe1 N8 C16 103.5(2) . . . . ? N9 Fe1 N8 C16 -166.9(2) . . . . ? N7 Fe1 N8 C16 11.26(19) . . . . ? C23 C24 N9 C25 3.6(4) . . . . ? C23 C24 N9 Fe1 -179.8(2) . . . . ? C17 C25 N9 C24 178.7(3) . . . . ? C21 C25 N9 C24 -2.9(5) . . . . ? C17 C25 N9 Fe1 1.4(4) . . . . ? C21 C25 N9 Fe1 179.8(3) . . . . ? C3 Fe1 N9 C24 88.0(2) . . . . ? C1 Fe1 N9 C24 -86.3(2) . . . . ? C2 Fe1 N9 C24 2.6(2) . . . . ? N7 Fe1 N9 C24 173.2(3) . . . . ? C3 Fe1 N9 C25 -95.1(2) . . . . ? C1 Fe1 N9 C25 90.6(2) . . . . ? C2 Fe1 N9 C25 179.4(2) . . . . ? N7 Fe1 N9 C25 -10.0(5) . . . . ? C29 C37 N10 C26 0.0(4) . . . . ? C36 C37 N10 C26 -176.6(3) . . . . ? C29 C37 N10 Mn1 176.2(2) . . . . ? C36 C37 N10 Mn1 -0.4(3) . . . . ? C27 C26 N10 C37 0.1(4) . . . . ? C27 C26 N10 Mn1 -175.6(2) . . . . ? N3 Mn1 N10 C37 -102.6(2) . . . . ? N4 Mn1 N10 C37 -0.6(5) . . . . ? N11 Mn1 N10 C37 1.33(18) . . . . ? N13 Mn1 N10 C37 165.0(2) . . . . ? N12 Mn1 N10 C37 92.9(2) . . . . ? N3 Mn1 N10 C26 73.2(2) . . . . ? N4 Mn1 N10 C26 175.2(3) . . . . ? N11 Mn1 N10 C26 177.1(3) . . . . ? N13 Mn1 N10 C26 -19.3(2) . . . . ? N12 Mn1 N10 C26 -91.3(2) . . . . ? C34 C35 N11 C36 0.7(5) . . . . ? C34 C35 N11 Mn1 174.0(2) . . . . ? C32 C36 N11 C35 -2.2(4) . . . . ? C37 C36 N11 C35 176.7(3) . . . . ? C32 C36 N11 Mn1 -176.2(2) . . . . ? C37 C36 N11 Mn1 2.6(3) . . . . ? N3 Mn1 N11 C35 -88.8(2) . . . . ? N4 Mn1 N11 C35 4.0(2) . . . . ? N13 Mn1 N11 C35 128.7(3) . . . . ? N12 Mn1 N11 C35 91.9(2) . . . . ? N10 Mn1 N11 C35 -175.5(2) . . . . ? N3 Mn1 N11 C36 84.65(17) . . . . ? N4 Mn1 N11 C36 177.38(17) . . . . ? N13 Mn1 N11 C36 -57.9(4) . . . . ? N12 Mn1 N11 C36 -94.65(18) . . . . ? N10 Mn1 N11 C36 -2.10(16) . . . . ? C46 C47 N12 C48 -3.5(6) . . . . ? C46 C47 N12 Mn1 -171.0(3) . . . . ? C49 C48 N12 C47 -177.2(4) . . . . ? C44 C48 N12 C47 -0.1(6) . . . . ? C49 C48 N12 Mn1 -8.4(5) . . . . ? C44 C48 N12 Mn1 168.8(3) . . . . ? N3 Mn1 N12 C47 168.1(4) . . . . ? N4 Mn1 N12 C47 75.0(4) . . . . ? N11 Mn1 N12 C47 -14.3(4) . . . . ? N13 Mn1 N12 C47 178.0(4) . . . . ? N10 Mn1 N12 C47 -88.7(4) . . . . ? N3 Mn1 N12 C48 0.5(6) . . . . ? N4 Mn1 N12 C48 -92.6(3) . . . . ? N11 Mn1 N12 C48 178.0(3) . . . . ? N13 Mn1 N12 C48 10.4(3) . . . . ? N10 Mn1 N12 C48 103.6(3) . . . . ? C39 C38 N13 C49 -1.2(5) . . . . ? C39 C38 N13 Mn1 168.1(3) . . . . ? C41 C49 N13 C38 2.0(6) . . . . ? C48 C49 N13 C38 -178.5(3) . . . . ? C41 C49 N13 Mn1 -168.3(3) . . . . ? C48 C49 N13 Mn1 11.2(5) . . . . ? N3 Mn1 N13 C38 -3.3(2) . . . . ? N4 Mn1 N13 C38 -96.6(2) . . . . ? N11 Mn1 N13 C38 140.4(3) . . . . ? N12 Mn1 N13 C38 179.4(3) . . . . ? N10 Mn1 N13 C38 87.5(2) . . . . ? N3 Mn1 N13 C49 166.1(3) . . . . ? N4 Mn1 N13 C49 72.8(3) . . . . ? N11 Mn1 N13 C49 -50.1(5) . . . . ? N12 Mn1 N13 C49 -11.1(3) . . . . ? N10 Mn1 N13 C49 -103.1(3) . . . . ? C57 C58 N14 C50 6.3(5) . . . . ? C59 C58 N14 C50 -174.0(3) . . . . ? C57 C58 N14 Fe2 -173.9(3) . . . . ? C59 C58 N14 Fe2 5.9(4) . . . . ? C51 C50 N14 C58 172.6(3) . . . . ? C55 C50 N14 C58 -8.2(5) . . . . ? C51 C50 N14 Fe2 -7.3(5) . . . . ? C55 C50 N14 Fe2 172.0(3) . . . . ? N15 Fe2 N14 C58 -8.3(2) . . . . ? C5 Fe2 N14 C58 166.4(2) . . . . ? C4 Fe2 N14 C58 81.8(2) . . . . ? N16 Fe2 N14 C58 -13.4(6) . . . . ? C6 Fe2 N14 C58 -105.0(2) . . . . ? N15 Fe2 N14 C50 171.6(3) . . . . ? C5 Fe2 N14 C50 -13.8(3) . . . . ? C4 Fe2 N14 C50 -98.3(3) . . . . ? N16 Fe2 N14 C50 166.4(4) . . . . ? C6 Fe2 N14 C50 74.9(3) . . . . ? O2 C59 N15 C60 -0.5(6) . . . . ? C58 C59 N15 C60 -178.0(3) . . . . ? O2 C59 N15 Fe2 168.7(3) . . . . ? C58 C59 N15 Fe2 -8.8(4) . . . . ? C61 C60 N15 C59 -8.6(6) . . . . ? C65 C60 N15 C59 172.1(3) . . . . ? C61 C60 N15 Fe2 -177.5(3) . . . . ? C65 C60 N15 Fe2 3.2(4) . . . . ? C4 Fe2 N15 C59 -77.8(3) . . . . ? N16 Fe2 N15 C59 -171.6(3) . . . . ? N14 Fe2 N15 C59 9.9(3) . . . . ? C6 Fe2 N15 C59 98.8(2) . . . . ? C4 Fe2 N15 C60 92.2(3) . . . . ? N16 Fe2 N15 C60 -1.7(3) . . . . ? N14 Fe2 N15 C60 179.8(3) . . . . ? C6 Fe2 N15 C60 -91.2(3) . . . . ? C67 C66 N16 C65 -0.2(5) . . . . ? C67 C66 N16 Fe2 178.2(2) . . . . ? C64 C65 N16 C66 -2.1(5) . . . . ? C60 C65 N16 C66 -179.5(3) . . . . ? C64 C65 N16 Fe2 179.3(3) . . . . ? C60 C65 N16 Fe2 2.0(4) . . . . ? N15 Fe2 N16 C66 -178.6(3) . . . . ? C5 Fe2 N16 C66 6.9(3) . . . . ? C4 Fe2 N16 C66 92.3(3) . . . . ? N14 Fe2 N16 C66 -173.3(4) . . . . ? C6 Fe2 N16 C66 -82.0(3) . . . . ? N15 Fe2 N16 C65 -0.2(2) . . . . ? C5 Fe2 N16 C65 -174.8(2) . . . . ? C4 Fe2 N16 C65 -89.3(2) . . . . ? N14 Fe2 N16 C65 5.0(6) . . . . ? C6 Fe2 N16 C65 96.4(2) . . . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 25.36 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.345 _refine_diff_density_min -0.495 _refine_diff_density_rms 0.062