Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_c411 _database_code_CSD 185611 _journal_coden_Cambridge 186 loop_ _publ_author_name _publ_author_address 'Palopoli, Claudia' ; Departamento de Quimica Facultad de Ciencas Bioquimicas y Farmaceuticas UNR Suipacha 531 2000 Rosario Argentina ; 'Gonzalez-Sierra, Manuel' ; Instituto de Quimica Organica de Sintesis (IQUIOS) CONICET-UNR Suipacha 531 2000 Rosario Argentina ; 'Robles, Gustavo' ; Departamento de Quimica Facultad de Ciencas Bioquimicas y Farmaceuticas UNR Suipacha 531 2000 Rosario Argentina ; 'Dahan, Francoise' ; Laboratoire de Chimie de Coordination du CNRS 205 Route de Narbonne 31077 Toulouse Cedex 4 France ; 'Tuchagues, Jean-Pierre' ; Laboratoire de Chimie de Coordination du CNRS 205 Route de Narbonne 31077 Toulouse Cedex 4 France ; 'Signorella, Sandra' ; ? ; _publ_contact_author_name 'Prof Sandra Signorella' _publ_contact_author_address ; Quimica - Area Inorganica Facultad de Ciencias Bioquimicas y Farmaceuticas - UNR Suipacha 531 Rosario Santa Fe 2000 ARGENTINA ; _publ_contact_author_email SIGNOREL@INFOVIA.COM.AR _publ_requested_journal 'J.C.S. Dalton Transactions' _publ_section_title ; Synthesis and characterization of dimanganese(III) complexes of 1,5-bis(X-salicylidenamino)pentan-3-ol (X = 3- and 5-methoxy) and their catalytic activity toward hydrogen peroxide disproportionation ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H37 Br Mn2 N2 O10' _chemical_formula_weight 727.37 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' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, -z-1/2' _cell_length_a 13.6590(17) _cell_length_b 16.8728(16) _cell_length_c 14.2528(18) _cell_angle_alpha 90.00 _cell_angle_beta 112.020(11) _cell_angle_gamma 90.000(17) _cell_volume 3045.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.5 _cell_measurement_theta_max 16.5 _exptl_crystal_description 'Parallelepiped' _exptl_crystal_colour 'Dark-Brown' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.587 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1488 _exptl_absorpt_coefficient_mu 2.197 _exptl_absorpt_correction_type 'Psi-scans' _exptl_absorpt_correction_T_min 0.8380 _exptl_absorpt_correction_T_max 0.9995 _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 'Enraf-Nonius CAD4' _diffrn_measurement_method \w-2\q _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% -7.7 _diffrn_reflns_number 6211 _diffrn_reflns_av_R_equivalents 0.0225 _diffrn_reflns_av_sigmaI/netI 0.0378 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.76 _diffrn_reflns_theta_max 25.98 _reflns_number_total 5975 _reflns_number_gt 3646 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CAD4-EXPRESS' _computing_cell_refinement 'CAD4-EXPRESS' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ZORTEP (Zsolnai, 1996)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5975 _refine_ls_number_parameters 378 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0488 _refine_ls_R_factor_gt 0.0310 _refine_ls_wR_factor_ref 0.0490 _refine_ls_wR_factor_gt 0.0580 _refine_ls_goodness_of_fit_ref 0.956 _refine_ls_restrained_S_all 0.956 _refine_ls_shift/su_max 0.002 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.29568(3) 0.18342(2) 0.52529(3) 0.03530(12) Uani 1 d . . . Mn2 Mn 0.25578(3) 0.35433(2) 0.50896(3) 0.03366(11) Uani 1 d . . . O1 O 0.20709(15) 0.09700(10) 0.48219(17) 0.0489(5) Uani 1 d . . . O2 O 0.37457(13) 0.28159(10) 0.54908(14) 0.0349(4) Uani 1 d . . . O3 O 0.13377(15) 0.41300(10) 0.45244(16) 0.0479(5) Uani 1 d . . . O5 O 0.27249(16) 0.20126(12) 0.66406(15) 0.0495(5) Uani 1 d . . . O6 O 0.24503(16) 0.33173(12) 0.65437(15) 0.0473(5) Uani 1 d . . . O4 O 0.18349(13) 0.25633(10) 0.45240(14) 0.0358(4) Uani 1 d . . . O7 O 0.35145(17) 0.17259(13) 0.39030(16) 0.0638(6) Uani 1 d . . . H7 H 0.402(3) 0.212(2) 0.405(3) 0.086(19) Uiso 1 d . . . O8 O 0.29471(16) 0.37326(12) 0.36409(16) 0.0608(6) Uani 1 d . . . H8 H 0.354(3) 0.356(2) 0.359(3) 0.073(17) Uiso 1 d . . . N1 N 0.42058(19) 0.11363(14) 0.59654(19) 0.0445(6) Uani 1 d . . . N2 N 0.34068(18) 0.45160(13) 0.56641(19) 0.0442(6) Uani 1 d . . . C1 C 0.2293(2) 0.02108(15) 0.4806(2) 0.0401(7) Uani 1 d . . . C2 C 0.1435(3) -0.03201(16) 0.4339(2) 0.0445(7) Uani 1 d . . . C3 C 0.1646(3) -0.11164(18) 0.4312(3) 0.0580(9) Uani 1 d . . . H3 H 0.1090 -0.1464 0.4003 0.064 Uiso 1 calc R . . C4 C 0.2661(3) -0.14127(19) 0.4732(3) 0.0670(10) Uani 1 d . . . H4 H 0.2780 -0.1952 0.4696 0.074 Uiso 1 calc R . . C5 C 0.3485(3) -0.09178(18) 0.5198(3) 0.0590(9) Uani 1 d . . . H5 H 0.4165 -0.1123 0.5487 0.065 Uiso 1 calc R . . C6 C 0.3320(3) -0.00993(16) 0.5248(2) 0.0457(8) Uani 1 d . . . O9 O 0.04646(17) 0.00211(12) 0.39576(17) 0.0544(6) Uani 1 d . . . C25 C -0.0428(3) -0.0491(2) 0.3689(3) 0.0690(10) Uani 1 d . . . H25A H -0.1063 -0.0182 0.3429 0.076 Uiso 1 calc R . . H25B H -0.0410 -0.0778 0.4277 0.076 Uiso 1 calc R . . H25C H -0.0410 -0.0858 0.3181 0.076 Uiso 1 calc R . . C7 C 0.4195(3) 0.03838(17) 0.5821(2) 0.0505(8) Uani 1 d . . . H7A H 0.4836 0.0123 0.6129 0.056 Uiso 1 calc R . . C8 C 0.5183(2) 0.14883(19) 0.6700(3) 0.0600(9) Uani 1 d . . . H8A H 0.5762 0.1125 0.6792 0.066 Uiso 1 calc R . . H8B H 0.5106 0.1539 0.7346 0.066 Uiso 1 calc R . . C9 C 0.5474(3) 0.22839(19) 0.6411(3) 0.0716(11) Uani 1 d . . . H9A H 0.6163 0.2429 0.6901 0.079 Uiso 1 calc R . . H9B H 0.5540 0.2234 0.5759 0.079 Uiso 1 calc R . . C10 C 0.4726(2) 0.29421(18) 0.6345(2) 0.0468(8) Uani 1 d . . . H10 H 0.4564 0.2923 0.6959 0.052 Uiso 1 calc R . . C11 C 0.5111(2) 0.37680(19) 0.6265(3) 0.0706(11) Uani 1 d . . . H11A H 0.5834 0.3815 0.6743 0.078 Uiso 1 calc R . . H11B H 0.5119 0.3834 0.5592 0.078 Uiso 1 calc R . . C12 C 0.4483(3) 0.44251(19) 0.6454(3) 0.0709(11) Uani 1 d . . . H12A H 0.4419 0.4335 0.7101 0.078 Uiso 1 calc R . . H12B H 0.4866 0.4917 0.6504 0.078 Uiso 1 calc R . . C13 C 0.3049(2) 0.52288(16) 0.5438(2) 0.0422(7) Uani 1 d . . . H13 H 0.3521 0.5638 0.5728 0.046 Uiso 1 calc R . . C14 C 0.2010(2) 0.54544(16) 0.4792(2) 0.0396(7) Uani 1 d . . . C15 C 0.1789(3) 0.62735(17) 0.4620(3) 0.0542(9) Uani 1 d . . . H15 H 0.2320 0.6645 0.4908 0.060 Uiso 1 calc R . . C16 C 0.0803(3) 0.65133(19) 0.4035(3) 0.0693(11) Uani 1 d . . . H16 H 0.0668 0.7051 0.3909 0.076 Uiso 1 calc R . . C17 C -0.0008(3) 0.59741(18) 0.3621(3) 0.0553(9) Uani 1 d . . . H17 H -0.0683 0.6153 0.3232 0.061 Uiso 1 calc R . . C18 C 0.0179(2) 0.51702(17) 0.3781(2) 0.0429(7) Uani 1 d . . . C19 C 0.1196(2) 0.49026(15) 0.4372(2) 0.0364(7) Uani 1 d . . . O10 O -0.05533(16) 0.45945(12) 0.34009(17) 0.0568(6) Uani 1 d . . . C26 C -0.1625(2) 0.4827(2) 0.2862(2) 0.0574(9) Uani 1 d . . . H26A H -0.2055 0.4363 0.2630 0.063 Uiso 1 calc R . . H26B H -0.1666 0.5147 0.2292 0.063 Uiso 1 calc R . . H26C H -0.1872 0.5126 0.3302 0.063 Uiso 1 calc R . . C21 C 0.2597(2) 0.2665(2) 0.7008(2) 0.0459(7) Uani 1 d . . . C22 C 0.2618(3) 0.2670(2) 0.8066(3) 0.0751(11) Uani 1 d . . . H22A H 0.2740 0.2141 0.8335 0.083 Uiso 1 calc R . . H22B H 0.1954 0.2859 0.8062 0.083 Uiso 1 calc R . . H22C H 0.3175 0.3011 0.8480 0.083 Uiso 1 calc R . . C20 C 0.0769(2) 0.24254(17) 0.4411(3) 0.0505(8) Uani 1 d . . . H20A H 0.0333 0.2850 0.4028 0.056 Uiso 1 calc R . . H20B H 0.0724 0.2400 0.5066 0.056 Uiso 1 calc R . . H20C H 0.0531 0.1933 0.4062 0.056 Uiso 1 calc R . . C23 C 0.3128(3) 0.1298(3) 0.3020(3) 0.0916(14) Uani 1 d . . . H23A H 0.3560 0.1391 0.2633 0.101 Uiso 1 calc R . . H23B H 0.2416 0.1460 0.2634 0.101 Uiso 1 calc R . . H23C H 0.3138 0.0744 0.3176 0.101 Uiso 1 calc R . . C24 C 0.2847(3) 0.4418(2) 0.3074(3) 0.0622(9) Uani 1 d . . . H24A H 0.3072 0.4315 0.2523 0.068 Uiso 1 calc R . . H24B H 0.3277 0.4828 0.3495 0.068 Uiso 1 calc R . . H24C H 0.2122 0.4584 0.2811 0.068 Uiso 1 calc R . . Br Br 0.50755(3) 0.30034(2) 0.35175(3) 0.06307(12) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.0337(2) 0.0237(2) 0.0469(3) 0.00176(19) 0.0133(2) 0.00350(18) Mn2 0.0328(2) 0.0224(2) 0.0411(3) -0.00004(18) 0.00839(19) 0.00077(17) O1 0.0424(11) 0.0249(10) 0.0773(16) -0.0004(10) 0.0200(11) 0.0019(9) O2 0.0291(10) 0.0301(10) 0.0434(11) -0.0028(8) 0.0111(9) -0.0007(8) O3 0.0388(11) 0.0235(10) 0.0706(15) 0.0038(10) 0.0081(10) 0.0039(8) O5 0.0609(13) 0.0409(11) 0.0523(13) 0.0111(10) 0.0274(11) 0.0122(10) O6 0.0563(13) 0.0422(12) 0.0470(13) 0.0014(10) 0.0234(11) 0.0111(10) O4 0.0335(11) 0.0260(9) 0.0415(11) 0.0025(8) 0.0067(9) -0.0019(8) O7 0.0845(17) 0.0569(15) 0.0635(16) -0.0219(12) 0.0430(14) -0.0220(13) O8 0.0766(17) 0.0497(14) 0.0678(16) 0.0171(12) 0.0403(14) 0.0090(12) N1 0.0420(14) 0.0328(13) 0.0575(17) 0.0035(12) 0.0174(13) 0.0069(11) N2 0.0381(14) 0.0318(13) 0.0547(16) -0.0076(12) 0.0084(12) -0.0049(11) C1 0.060(2) 0.0234(14) 0.0489(18) 0.0065(13) 0.0338(16) 0.0049(13) C2 0.066(2) 0.0318(15) 0.0407(18) 0.0031(13) 0.0260(17) -0.0043(15) C3 0.087(3) 0.0325(17) 0.063(2) -0.0064(16) 0.038(2) -0.0118(18) C4 0.098(3) 0.0302(17) 0.088(3) 0.0033(18) 0.052(3) 0.0098(19) C5 0.074(2) 0.0340(17) 0.076(3) 0.0070(17) 0.037(2) 0.0151(17) C6 0.058(2) 0.0301(15) 0.055(2) 0.0082(14) 0.0284(17) 0.0068(14) O9 0.0525(13) 0.0410(12) 0.0616(15) -0.0023(11) 0.0122(12) -0.0105(10) C25 0.076(3) 0.057(2) 0.078(3) -0.013(2) 0.034(2) -0.0203(19) C7 0.052(2) 0.0379(17) 0.066(2) 0.0118(16) 0.0277(18) 0.0148(15) C8 0.0436(19) 0.0474(19) 0.072(2) 0.0104(18) 0.0018(18) 0.0128(15) C9 0.044(2) 0.051(2) 0.100(3) -0.005(2) 0.005(2) 0.0070(16) C10 0.0334(16) 0.0471(18) 0.0499(19) -0.0054(15) 0.0040(14) 0.0019(13) C11 0.0363(18) 0.0451(19) 0.108(3) -0.011(2) 0.0014(19) -0.0027(15) C12 0.048(2) 0.0440(19) 0.090(3) -0.0161(19) -0.0097(19) -0.0084(16) C13 0.0496(18) 0.0268(14) 0.0508(19) -0.0083(13) 0.0195(16) -0.0106(13) C14 0.0508(18) 0.0281(14) 0.0438(18) -0.0038(13) 0.0221(15) 0.0044(13) C15 0.075(2) 0.0288(15) 0.063(2) 0.0006(15) 0.031(2) 0.0015(15) C16 0.085(3) 0.0265(16) 0.096(3) 0.0118(18) 0.035(2) 0.0137(18) C17 0.064(2) 0.0360(17) 0.062(2) 0.0093(15) 0.0192(18) 0.0174(16) C18 0.0513(19) 0.0308(15) 0.0465(19) -0.0008(13) 0.0183(16) 0.0062(14) C19 0.0455(17) 0.0270(14) 0.0401(17) 0.0018(12) 0.0199(14) 0.0079(13) O10 0.0438(12) 0.0410(12) 0.0705(16) -0.0065(11) 0.0039(11) 0.0127(10) C26 0.048(2) 0.062(2) 0.055(2) -0.0048(17) 0.0118(17) 0.0146(16) C21 0.0390(17) 0.0551(19) 0.0458(19) 0.0040(16) 0.0186(15) 0.0079(14) C22 0.097(3) 0.084(3) 0.056(2) 0.008(2) 0.043(2) 0.010(2) C20 0.0336(16) 0.0349(16) 0.072(2) 0.0077(15) 0.0069(16) -0.0022(13) C23 0.099(3) 0.108(4) 0.059(3) -0.022(2) 0.020(2) -0.039(3) C24 0.060(2) 0.069(2) 0.057(2) 0.0136(19) 0.0214(19) -0.0019(19) Br 0.0583(2) 0.0571(2) 0.0836(3) -0.00016(19) 0.0379(2) -0.00537(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 O1 1.8467(19) . ? Mn1 O2 1.9354(17) . ? Mn1 O4 1.9357(18) . ? Mn1 N1 2.007(2) . ? Mn1 O5 2.138(2) . ? Mn1 O7 2.327(2) . ? Mn1 Mn2 2.9278(6) . ? Mn2 O3 1.8438(18) . ? Mn2 O4 1.9396(18) . ? Mn2 O2 1.9418(17) . ? Mn2 N2 1.999(2) . ? Mn2 O6 2.166(2) . ? Mn2 O8 2.339(2) . ? O1 C1 1.319(3) . ? O2 C10 1.448(3) . ? O3 C19 1.324(3) . ? O5 C21 1.260(3) . ? O6 C21 1.261(4) . ? O4 C20 1.423(3) . ? O7 C23 1.374(4) . ? O7 H7 0.93(4) . ? O8 C24 1.388(4) . ? O8 H8 0.89(4) . ? N1 C7 1.285(4) . ? N1 C8 1.477(4) . ? N2 C13 1.293(3) . ? N2 C12 1.487(4) . ? C1 C6 1.405(4) . ? C1 C2 1.427(4) . ? C2 O9 1.357(4) . ? C2 C3 1.378(4) . ? C3 C4 1.381(5) . ? C3 H3 0.9300 . ? C4 C5 1.358(5) . ? C4 H4 0.9300 . ? C5 C6 1.405(4) . ? C5 H5 0.9300 . ? C6 C7 1.424(4) . ? O9 C25 1.425(4) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C7 H7A 0.9300 . ? C8 C9 1.501(5) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.489(4) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.509(4) . ? C10 H10 0.9800 . ? C11 C12 1.487(5) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.424(4) . ? C13 H13 0.9300 . ? C14 C19 1.401(4) . ? C14 C15 1.416(4) . ? C15 C16 1.353(5) . ? C15 H15 0.9300 . ? C16 C17 1.383(5) . ? C16 H16 0.9300 . ? C17 C18 1.383(4) . ? C17 H17 0.9300 . ? C18 O10 1.353(3) . ? C18 C19 1.402(4) . ? O10 C26 1.429(3) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C21 C22 1.497(4) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? 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 O1 Mn1 O2 170.53(9) . . ? O1 Mn1 O4 92.02(8) . . ? O2 Mn1 O4 80.03(7) . . ? O1 Mn1 N1 91.82(9) . . ? O2 Mn1 N1 95.83(9) . . ? O4 Mn1 N1 174.85(9) . . ? O1 Mn1 O5 96.49(9) . . ? O2 Mn1 O5 89.04(8) . . ? O4 Mn1 O5 92.58(8) . . ? N1 Mn1 O5 90.41(9) . . ? O1 Mn1 O7 92.28(9) . . ? O2 Mn1 O7 83.03(8) . . ? O4 Mn1 O7 92.57(9) . . ? N1 Mn1 O7 83.84(10) . . ? O5 Mn1 O7 169.66(9) . . ? O1 Mn1 Mn2 132.22(6) . . ? O2 Mn1 Mn2 41.04(5) . . ? O4 Mn1 Mn2 40.98(5) . . ? N1 Mn1 Mn2 135.69(7) . . ? O5 Mn1 Mn2 81.21(5) . . ? O7 Mn1 Mn2 96.92(6) . . ? O3 Mn2 O4 92.30(8) . . ? O3 Mn2 O2 170.62(8) . . ? O4 Mn2 O2 79.78(7) . . ? O3 Mn2 N2 91.64(9) . . ? O4 Mn2 N2 175.42(9) . . ? O2 Mn2 N2 96.08(8) . . ? O3 Mn2 O6 97.94(9) . . ? O4 Mn2 O6 92.35(8) . . ? O2 Mn2 O6 87.47(8) . . ? N2 Mn2 O6 89.41(9) . . ? O3 Mn2 O8 90.48(9) . . ? O4 Mn2 O8 89.90(8) . . ? O2 Mn2 O8 84.54(8) . . ? N2 Mn2 O8 87.74(9) . . ? O6 Mn2 O8 171.18(8) . . ? O3 Mn2 Mn1 132.40(6) . . ? O4 Mn2 Mn1 40.88(5) . . ? O2 Mn2 Mn1 40.88(5) . . ? N2 Mn2 Mn1 135.56(7) . . ? O6 Mn2 Mn1 80.09(5) . . ? O8 Mn2 Mn1 96.17(6) . . ? C1 O1 Mn1 130.25(19) . . ? C10 O2 Mn1 123.47(17) . . ? C10 O2 Mn2 124.15(16) . . ? Mn1 O2 Mn2 98.08(8) . . ? C19 O3 Mn2 130.79(18) . . ? C21 O5 Mn1 126.84(19) . . ? C21 O6 Mn2 127.00(19) . . ? C20 O4 Mn1 121.83(16) . . ? C20 O4 Mn2 121.76(17) . . ? Mn1 O4 Mn2 98.14(8) . . ? C23 O7 Mn1 131.8(2) . . ? C23 O7 H7 125(3) . . ? Mn1 O7 H7 102(3) . . ? C24 O8 Mn2 128.5(2) . . ? C24 O8 H8 97(3) . . ? Mn2 O8 H8 123(3) . . ? C7 N1 C8 117.6(3) . . ? C7 N1 Mn1 122.8(2) . . ? C8 N1 Mn1 119.57(18) . . ? C13 N2 C12 117.3(2) . . ? C13 N2 Mn2 123.7(2) . . ? C12 N2 Mn2 118.85(19) . . ? O1 C1 C6 123.5(3) . . ? O1 C1 C2 117.6(3) . . ? C6 C1 C2 118.9(3) . . ? O9 C2 C3 125.9(3) . . ? O9 C2 C1 115.4(2) . . ? C3 C2 C1 118.7(3) . . ? C2 C3 C4 121.9(3) . . ? C2 C3 H3 119.1 . . ? C4 C3 H3 119.1 . . ? C5 C4 C3 120.2(3) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? C4 C5 C6 120.6(3) . . ? C4 C5 H5 119.7 . . ? C6 C5 H5 119.7 . . ? C1 C6 C5 119.7(3) . . ? C1 C6 C7 121.7(3) . . ? C5 C6 C7 118.4(3) . . ? C2 O9 C25 117.3(2) . . ? O9 C25 H25A 109.5 . . ? O9 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? O9 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N1 C7 C6 127.9(3) . . ? N1 C7 H7A 116.1 . . ? C6 C7 H7A 116.1 . . ? N1 C8 C9 115.3(3) . . ? N1 C8 H8A 108.4 . . ? C9 C8 H8A 108.5 . . ? N1 C8 H8B 108.5 . . ? C9 C8 H8B 108.5 . . ? H8A C8 H8B 107.5 . . ? C10 C9 C8 116.0(3) . . ? C10 C9 H9A 108.3 . . ? C8 C9 H9A 108.3 . . ? C10 C9 H9B 108.3 . . ? C8 C9 H9B 108.3 . . ? H9A C9 H9B 107.4 . . ? O2 C10 C9 109.8(2) . . ? O2 C10 C11 108.1(3) . . ? C9 C10 C11 116.3(3) . . ? O2 C10 H10 107.4 . . ? C9 C10 H10 107.4 . . ? C11 C10 H10 107.4 . . ? C12 C11 C10 115.7(3) . . ? C12 C11 H11A 108.4 . . ? C10 C11 H11A 108.4 . . ? C12 C11 H11B 108.3 . . ? C10 C11 H11B 108.4 . . ? H11A C11 H11B 107.4 . . ? N2 C12 C11 114.4(3) . . ? N2 C12 H12A 108.7 . . ? C11 C12 H12A 108.7 . . ? N2 C12 H12B 108.7 . . ? C11 C12 H12B 108.7 . . ? H12A C12 H12B 107.6 . . ? N2 C13 C14 127.0(3) . . ? N2 C13 H13 116.5 . . ? C14 C13 H13 116.5 . . ? C19 C14 C15 119.4(3) . . ? C19 C14 C13 122.6(2) . . ? C15 C14 C13 117.9(3) . . ? C16 C15 C14 119.8(3) . . ? C16 C15 H15 120.1 . . ? C14 C15 H15 120.1 . . ? C15 C16 C17 121.3(3) . . ? C15 C16 H16 119.4 . . ? C17 C16 H16 119.4 . . ? C16 C17 C18 120.4(3) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? O10 C18 C17 125.1(3) . . ? O10 C18 C19 115.2(2) . . ? C17 C18 C19 119.6(3) . . ? O3 C19 C14 122.7(2) . . ? O3 C19 C18 117.8(3) . . ? C14 C19 C18 119.5(2) . . ? C18 O10 C26 118.2(2) . . ? O10 C26 H26A 109.5 . . ? O10 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? O10 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O5 C21 O6 124.3(3) . . ? O5 C21 C22 118.0(3) . . ? O6 C21 C22 117.7(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O4 C20 H20A 109.5 . . ? O4 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? O4 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O7 C23 H23A 109.4 . . ? O7 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? O7 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? O8 C24 H24A 109.5 . . ? O8 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? O8 C24 H24C 109.4 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 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 O7 H7 Br 0.93(4) 2.38(4) 3.221(3) 151(4) . O8 H8 Br 0.89(4) 2.34(4) 3.222(2) 175(3) . _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.98 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.287 _refine_diff_density_min -0.431 _refine_diff_density_rms 0.059