data_ee _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H40 Mn3 N4 O15' _chemical_formula_sum 'C62 H40 Mn3 N4 O15' _chemical_formula_weight 1245.80 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' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_Hall '-C2yc ' _symmetry_space_group_name_H-M 'C2/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 14.2304(18) _cell_length_b 17.019(2) _cell_length_c 25.805(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.932(2) _cell_angle_gamma 90.00 _cell_volume 6241.5(14) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 8471 _cell_measurement_theta_min 2.39 _cell_measurement_theta_max 28.31 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.326 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2540 _exptl_absorpt_coefficient_mu 0.664 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8008 _exptl_absorpt_correction_T_max 0.8156 _exptl_absorpt_process_details SADABS _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5493 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0279 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5493 _reflns_number_gt 4714 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+2.7357P] 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 5493 _refine_ls_number_parameters 381 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0349 _refine_ls_R_factor_gt 0.0288 _refine_ls_wR_factor_ref 0.0756 _refine_ls_wR_factor_gt 0.0732 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.507838(18) 0.177134(15) 0.492183(10) 0.03259(9) Uani 1 1 d . . . Mn2 Mn 0.7500 0.2500 0.5000 0.02852(10) Uani 1 2 d S . . N1 N 0.36665(10) 0.11724(9) 0.49668(6) 0.0392(4) Uani 1 1 d . . . N2 N 0.40158(13) 0.24315(9) 0.44053(7) 0.0509(4) Uani 1 1 d . . . O1 O 0.71279(9) -0.15670(7) 0.05308(5) 0.0452(3) Uani 1 1 d . . . O2 O 0.56897(10) -0.10490(9) 0.04965(5) 0.0544(4) Uani 1 1 d . . . O3 O 0.76405(11) 0.12295(9) 0.21580(5) 0.0612(4) Uani 1 1 d . . . O4 O 0.55417(10) 0.11043(8) 0.42606(5) 0.0484(3) Uani 1 1 d . . . O5 O 0.63508(9) 0.21842(7) 0.44081(4) 0.0387(3) Uani 1 1 d . . . O6 O 1.0000 0.04020(10) 0.2500 0.0414(4) Uani 1 2 d S . . O7 O 0.84061(9) 0.16951(7) 0.45994(5) 0.0440(3) Uani 1 1 d . . . O8 O 0.51677(10) 0.27525(9) 0.53985(5) 0.0520(4) Uani 1 1 d . . . C1 C 0.65324(13) -0.10884(10) 0.06716(6) 0.0364(4) Uani 1 1 d . . . C2 C 0.68182(12) -0.04949(10) 0.10829(6) 0.0353(4) Uani 1 1 d . . . C3 C 0.76883(14) -0.05374(12) 0.13513(7) 0.0466(5) Uani 1 1 d . . . H3 H 0.8101 -0.0944 0.1283 0.056 Uiso 1 1 calc R . . C4 C 0.79438(15) 0.00255(13) 0.17222(8) 0.0523(5) Uani 1 1 d . . . H4 H 0.8521 -0.0009 0.1907 0.063 Uiso 1 1 calc R . . C5 C 0.73380(15) 0.06350(12) 0.18144(7) 0.0460(5) Uani 1 1 d . . . C6 C 0.64763(15) 0.06877(12) 0.15512(8) 0.0500(5) Uani 1 1 d . . . H6 H 0.6071 0.1101 0.1616 0.060 Uiso 1 1 calc R . . C7 C 0.62194(14) 0.01190(11) 0.11891(7) 0.0433(5) Uani 1 1 d . . . H7 H 0.5633 0.0149 0.1013 0.052 Uiso 1 1 calc R . . C8 C 0.72328(13) 0.12959(11) 0.26295(7) 0.0427(5) Uani 1 1 d . . . C9 C 0.66603(15) 0.07255(12) 0.28269(7) 0.0524(5) Uani 1 1 d . . . H9 H 0.6508 0.0276 0.2636 0.063 Uiso 1 1 calc R . . C10 C 0.63173(14) 0.08336(12) 0.33142(7) 0.0482(5) Uani 1 1 d . . . H10 H 0.5930 0.0452 0.3449 0.058 Uiso 1 1 calc R . . C11 C 0.65388(12) 0.14991(10) 0.36053(6) 0.0358(4) Uani 1 1 d . . . C12 C 0.71212(13) 0.20631(11) 0.34014(7) 0.0401(4) Uani 1 1 d . . . H12 H 0.7284 0.2509 0.3594 0.048 Uiso 1 1 calc R . . C13 C 0.74602(14) 0.19641(11) 0.29121(7) 0.0445(5) Uani 1 1 d . . . H13 H 0.7841 0.2347 0.2774 0.053 Uiso 1 1 calc R . . C14 C 0.61335(12) 0.15977(10) 0.41220(7) 0.0354(4) Uani 1 1 d . . . C15 C 0.97745(12) 0.08081(10) 0.29454(6) 0.0339(4) Uani 1 1 d . . . C16 C 0.91320(14) 0.04472(10) 0.32477(7) 0.0417(4) Uani 1 1 d . . . H16 H 0.8833 -0.0012 0.3135 0.050 Uiso 1 1 calc R . . C17 C 0.89338(14) 0.07740(11) 0.37218(7) 0.0417(4) Uani 1 1 d . . . H17 H 0.8500 0.0531 0.3927 0.050 Uiso 1 1 calc R . . C18 C 0.93730(12) 0.14548(10) 0.38924(6) 0.0329(4) Uani 1 1 d . . . C19 C 0.99995(13) 0.18154(11) 0.35741(7) 0.0382(4) Uani 1 1 d . . . H19 H 1.0291 0.2280 0.3683 0.046 Uiso 1 1 calc R . . C20 C 1.02007(13) 0.15001(11) 0.30994(7) 0.0408(4) Uani 1 1 d . . . H20 H 1.0617 0.1751 0.2888 0.049 Uiso 1 1 calc R . . C21 C 0.91819(13) 0.18253(10) 0.44060(7) 0.0367(4) Uani 1 1 d . . . C22 C 0.27056(17) 0.01017(14) 0.52199(10) 0.0656(7) Uani 1 1 d . . . H22 H 0.2653 -0.0370 0.5398 0.079 Uiso 1 1 calc R . . C23 C 0.19498(19) 0.04161(18) 0.49470(12) 0.0793(8) Uani 1 1 d . . . H23 H 0.1370 0.0163 0.4941 0.095 Uiso 1 1 calc R . . C24 C 0.20508(15) 0.11053(17) 0.46829(10) 0.0695(7) Uani 1 1 d . . . H24 H 0.1538 0.1327 0.4499 0.083 Uiso 1 1 calc R . . C25 C 0.29263(13) 0.14743(12) 0.46906(8) 0.0459(5) Uani 1 1 d . . . C26 C 0.35484(15) 0.05005(12) 0.52258(8) 0.0490(5) Uani 1 1 d . . . H26 H 0.4060 0.0293 0.5419 0.059 Uiso 1 1 calc R . . C27 C 0.31156(15) 0.21916(12) 0.43921(8) 0.0510(5) Uani 1 1 d . . . C28 C 0.2414(2) 0.25993(18) 0.41161(13) 0.0932(10) Uani 1 1 d . . . H28 H 0.1791 0.2437 0.4122 0.112 Uiso 1 1 calc R . . C29 C 0.2647(3) 0.3240(2) 0.38359(16) 0.1258(15) Uani 1 1 d . . . H29 H 0.2185 0.3514 0.3643 0.151 Uiso 1 1 calc R . . C30 C 0.3564(4) 0.3480(2) 0.38392(15) 0.1216(14) Uani 1 1 d . . . H30 H 0.3734 0.3914 0.3646 0.146 Uiso 1 1 calc R . . C31 C 0.4240(2) 0.30645(15) 0.41369(11) 0.0840(8) Uani 1 1 d . . . H31 H 0.4862 0.3234 0.4148 0.101 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.03333(16) 0.03828(15) 0.02624(14) 0.00146(11) 0.00218(11) -0.00227(11) Mn2 0.0324(2) 0.03168(19) 0.02207(18) -0.00215(14) 0.00690(14) -0.00561(15) N1 0.0345(8) 0.0432(8) 0.0400(8) 0.0011(7) 0.0038(7) 0.0001(7) N2 0.0618(12) 0.0412(9) 0.0491(10) 0.0083(8) -0.0030(9) 0.0038(8) O1 0.0504(8) 0.0449(7) 0.0407(7) -0.0142(6) 0.0060(6) 0.0090(6) O2 0.0448(8) 0.0661(9) 0.0511(8) -0.0249(7) -0.0100(7) 0.0069(7) O3 0.0696(10) 0.0768(10) 0.0393(8) -0.0302(7) 0.0233(7) -0.0338(8) O4 0.0534(8) 0.0510(8) 0.0421(7) -0.0081(6) 0.0154(6) -0.0179(7) O5 0.0420(7) 0.0464(7) 0.0277(6) -0.0095(5) 0.0029(5) -0.0057(6) O6 0.0617(12) 0.0400(9) 0.0237(8) 0.000 0.0129(8) 0.000 O7 0.0519(8) 0.0432(7) 0.0386(7) -0.0062(6) 0.0191(6) -0.0015(6) O8 0.0469(8) 0.0640(9) 0.0454(8) -0.0239(7) 0.0037(6) -0.0021(7) C1 0.0413(11) 0.0412(10) 0.0269(9) -0.0031(7) 0.0034(8) 0.0016(8) C2 0.0372(10) 0.0424(10) 0.0262(9) -0.0060(7) 0.0018(7) 0.0037(8) C3 0.0404(11) 0.0535(12) 0.0453(11) -0.0104(9) -0.0022(9) 0.0069(9) C4 0.0441(12) 0.0682(14) 0.0436(11) -0.0100(10) -0.0084(9) -0.0063(10) C5 0.0536(12) 0.0565(12) 0.0290(9) -0.0165(9) 0.0113(9) -0.0147(10) C6 0.0528(13) 0.0529(12) 0.0452(11) -0.0184(10) 0.0113(10) 0.0054(10) C7 0.0405(11) 0.0518(11) 0.0373(10) -0.0113(9) -0.0014(8) 0.0072(9) C8 0.0442(11) 0.0555(11) 0.0288(9) -0.0122(8) 0.0062(8) -0.0097(9) C9 0.0631(14) 0.0542(12) 0.0410(11) -0.0222(9) 0.0124(10) -0.0232(10) C10 0.0538(12) 0.0506(11) 0.0413(11) -0.0122(9) 0.0135(9) -0.0209(10) C11 0.0377(10) 0.0414(9) 0.0284(9) -0.0072(8) 0.0023(7) -0.0059(8) C12 0.0470(11) 0.0407(10) 0.0328(10) -0.0119(8) 0.0046(8) -0.0087(8) C13 0.0528(12) 0.0476(11) 0.0337(10) -0.0084(8) 0.0094(9) -0.0173(9) C14 0.0348(10) 0.0422(10) 0.0289(9) -0.0042(8) -0.0002(8) -0.0014(8) C15 0.0413(10) 0.0387(9) 0.0220(8) 0.0002(7) 0.0033(7) 0.0039(8) C16 0.0580(12) 0.0343(9) 0.0338(10) -0.0014(8) 0.0107(9) -0.0078(9) C17 0.0537(12) 0.0396(10) 0.0332(9) 0.0005(8) 0.0164(9) -0.0075(9) C18 0.0337(10) 0.0373(9) 0.0280(9) -0.0011(7) 0.0037(7) 0.0039(8) C19 0.0348(10) 0.0431(10) 0.0369(10) -0.0071(8) 0.0034(8) -0.0078(8) C20 0.0397(11) 0.0513(11) 0.0325(9) -0.0002(8) 0.0116(8) -0.0091(9) C21 0.0442(11) 0.0361(9) 0.0302(9) -0.0014(7) 0.0047(8) 0.0059(8) C22 0.0578(16) 0.0608(14) 0.0803(17) 0.0000(12) 0.0247(13) -0.0128(12) C23 0.0487(15) 0.090(2) 0.101(2) -0.0081(17) 0.0197(14) -0.0247(14) C24 0.0342(12) 0.0918(19) 0.0817(18) -0.0107(15) -0.0053(11) 0.0020(12) C25 0.0360(11) 0.0538(12) 0.0476(11) -0.0100(9) -0.0016(9) 0.0049(9) C26 0.0457(12) 0.0495(11) 0.0529(12) 0.0060(10) 0.0119(10) -0.0027(9) C27 0.0538(13) 0.0498(11) 0.0478(12) -0.0073(10) -0.0124(10) 0.0139(10) C28 0.083(2) 0.085(2) 0.107(2) 0.0141(18) -0.0398(18) 0.0219(16) C29 0.138(4) 0.102(3) 0.131(3) 0.039(2) -0.049(3) 0.036(3) C30 0.166(4) 0.078(2) 0.119(3) 0.059(2) -0.013(3) 0.017(2) C31 0.103(2) 0.0553(14) 0.093(2) 0.0321(14) 0.0015(17) 0.0011(14) _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 O8 2.0740(13) . ? Mn1 O2 2.0820(13) 6_556 ? Mn1 O4 2.1794(13) . ? Mn1 N1 2.2612(15) . ? Mn1 N2 2.2625(17) . ? Mn1 O5 2.4032(12) . ? Mn2 O7 2.1782(12) . ? Mn2 O7 2.1782(12) 7_656 ? Mn2 O1 2.1801(12) 6_556 ? Mn2 O1 2.1801(12) 4_655 ? Mn2 O5 2.2451(12) . ? Mn2 O5 2.2451(12) 7_656 ? N1 C26 1.339(2) . ? N1 C25 1.343(2) . ? N2 C31 1.328(3) . ? N2 C27 1.343(3) . ? O1 C1 1.243(2) . ? O1 Mn2 2.1801(12) 4_645 ? O2 C1 1.261(2) . ? O2 Mn1 2.0821(13) 6 ? O3 C8 1.379(2) . ? O3 C5 1.399(2) . ? O4 C14 1.254(2) . ? O5 C14 1.270(2) . ? O6 C15 1.3926(18) . ? O6 C15 1.3926(18) 2_755 ? O7 C21 1.254(2) . ? O8 C21 1.257(2) 7_656 ? C1 C2 1.506(2) . ? C2 C7 1.384(3) . ? C2 C3 1.389(3) . ? C3 C4 1.389(3) . ? C3 H3 0.9300 . ? C4 C5 1.377(3) . ? C4 H4 0.9300 . ? C5 C6 1.374(3) . ? C6 C7 1.382(3) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C13 1.381(3) . ? C8 C9 1.381(3) . ? C9 C10 1.384(3) . ? C9 H9 0.9300 . ? C10 C11 1.386(2) . ? C10 H10 0.9300 . ? C11 C12 1.389(3) . ? C11 C14 1.489(2) . ? C12 C13 1.385(2) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C15 C20 1.374(3) . ? C15 C16 1.376(2) . ? C16 C17 1.386(2) . ? C16 H16 0.9300 . ? C17 C18 1.378(2) . ? C17 H17 0.9300 . ? C18 C19 1.386(2) . ? C18 C21 1.505(2) . ? C19 C20 1.381(2) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 O8 1.257(2) 7_656 ? C22 C23 1.364(4) . ? C22 C26 1.377(3) . ? C22 H22 0.9300 . ? C23 C24 1.368(4) . ? C23 H23 0.9300 . ? C24 C25 1.394(3) . ? C24 H24 0.9300 . ? C25 C27 1.476(3) . ? C26 H26 0.9300 . ? C27 C28 1.383(3) . ? C28 C29 1.359(5) . ? C28 H28 0.9300 . ? C29 C30 1.367(5) . ? C29 H29 0.9300 . ? C30 C31 1.393(4) . ? C30 H30 0.9300 . ? C31 H31 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O8 Mn1 O2 92.42(6) . 6_556 ? O8 Mn1 O4 150.68(5) . . ? O2 Mn1 O4 96.77(6) 6_556 . ? O8 Mn1 N1 111.11(6) . . ? O2 Mn1 N1 92.13(5) 6_556 . ? O4 Mn1 N1 96.35(5) . . ? O8 Mn1 N2 88.19(6) . . ? O2 Mn1 N2 162.76(6) 6_556 . ? O4 Mn1 N2 90.99(6) . . ? N1 Mn1 N2 71.66(6) . . ? O8 Mn1 O5 93.82(5) . . ? O2 Mn1 O5 105.45(5) 6_556 . ? O4 Mn1 O5 56.89(4) . . ? N1 Mn1 O5 148.94(5) . . ? N2 Mn1 O5 91.70(6) . . ? O7 Mn2 O7 180.00(6) . 7_656 ? O7 Mn2 O1 90.51(5) . 6_556 ? O7 Mn2 O1 89.49(5) 7_656 6_556 ? O7 Mn2 O1 89.49(5) . 4_655 ? O7 Mn2 O1 90.51(5) 7_656 4_655 ? O1 Mn2 O1 180.0 6_556 4_655 ? O7 Mn2 O5 87.41(5) . . ? O7 Mn2 O5 92.59(5) 7_656 . ? O1 Mn2 O5 93.51(5) 6_556 . ? O1 Mn2 O5 86.49(5) 4_655 . ? O7 Mn2 O5 92.59(5) . 7_656 ? O7 Mn2 O5 87.41(5) 7_656 7_656 ? O1 Mn2 O5 86.49(5) 6_556 7_656 ? O1 Mn2 O5 93.51(5) 4_655 7_656 ? O5 Mn2 O5 180.0 . 7_656 ? C26 N1 C25 118.44(17) . . ? C26 N1 Mn1 123.03(13) . . ? C25 N1 Mn1 118.36(13) . . ? C31 N2 C27 119.2(2) . . ? C31 N2 Mn1 122.59(18) . . ? C27 N2 Mn1 118.15(13) . . ? C1 O1 Mn2 148.43(12) . 4_645 ? C1 O2 Mn1 125.36(12) . 6 ? C8 O3 C5 119.27(14) . . ? C14 O4 Mn1 96.25(10) . . ? C14 O5 Mn2 136.95(12) . . ? C14 O5 Mn1 85.58(10) . . ? Mn2 O5 Mn1 103.76(5) . . ? C15 O6 C15 120.50(18) . 2_755 ? C21 O7 Mn2 129.21(11) . . ? C21 O8 Mn1 136.04(12) 7_656 . ? O1 C1 O2 125.45(16) . . ? O1 C1 C2 118.80(16) . . ? O2 C1 C2 115.75(15) . . ? C7 C2 C3 118.85(16) . . ? C7 C2 C1 119.92(16) . . ? C3 C2 C1 121.21(16) . . ? C2 C3 C4 120.18(18) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C5 C4 C3 119.62(19) . . ? C5 C4 H4 120.2 . . ? C3 C4 H4 120.2 . . ? C6 C5 C4 120.96(17) . . ? C6 C5 O3 120.28(19) . . ? C4 C5 O3 118.64(19) . . ? C5 C6 C7 119.16(18) . . ? C5 C6 H6 120.4 . . ? C7 C6 H6 120.4 . . ? C6 C7 C2 121.22(18) . . ? C6 C7 H7 119.4 . . ? C2 C7 H7 119.4 . . ? O3 C8 C13 115.83(16) . . ? O3 C8 C9 123.40(16) . . ? C13 C8 C9 120.72(17) . . ? C8 C9 C10 118.92(17) . . ? C8 C9 H9 120.5 . . ? C10 C9 H9 120.5 . . ? C9 C10 C11 121.31(17) . . ? C9 C10 H10 119.3 . . ? C11 C10 H10 119.3 . . ? C10 C11 C12 118.87(16) . . ? C10 C11 C14 119.30(16) . . ? C12 C11 C14 121.82(15) . . ? C13 C12 C11 120.25(16) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C8 C13 C12 119.91(17) . . ? C8 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? O4 C14 O5 120.49(15) . . ? O4 C14 C11 118.45(15) . . ? O5 C14 C11 121.00(15) . . ? C20 C15 C16 120.98(15) . . ? C20 C15 O6 123.17(15) . . ? C16 C15 O6 115.73(15) . . ? C15 C16 C17 119.49(17) . . ? C15 C16 H16 120.3 . . ? C17 C16 H16 120.3 . . ? C18 C17 C16 120.66(16) . . ? C18 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C17 C18 C19 118.56(15) . . ? C17 C18 C21 122.29(15) . . ? C19 C18 C21 119.14(16) . . ? C20 C19 C18 121.50(17) . . ? C20 C19 H19 119.2 . . ? C18 C19 H19 119.2 . . ? C15 C20 C19 118.76(16) . . ? C15 C20 H20 120.6 . . ? C19 C20 H20 120.6 . . ? O7 C21 O8 125.90(16) . 7_656 ? O7 C21 C18 118.60(17) . . ? O8 C21 C18 115.50(16) 7_656 . ? C23 C22 C26 118.4(2) . . ? C23 C22 H22 120.8 . . ? C26 C22 H22 120.8 . . ? C22 C23 C24 119.6(2) . . ? C22 C23 H23 120.2 . . ? C24 C23 H23 120.2 . . ? C23 C24 C25 119.7(2) . . ? C23 C24 H24 120.1 . . ? C25 C24 H24 120.1 . . ? N1 C25 C24 120.7(2) . . ? N1 C25 C27 115.74(17) . . ? C24 C25 C27 123.5(2) . . ? N1 C26 C22 123.1(2) . . ? N1 C26 H26 118.4 . . ? C22 C26 H26 118.4 . . ? N2 C27 C28 121.5(2) . . ? N2 C27 C25 115.94(17) . . ? C28 C27 C25 122.5(2) . . ? C29 C28 C27 119.2(3) . . ? C29 C28 H28 120.4 . . ? C27 C28 H28 120.4 . . ? C28 C29 C30 119.7(3) . . ? C28 C29 H29 120.2 . . ? C30 C29 H29 120.2 . . ? C29 C30 C31 119.0(3) . . ? C29 C30 H30 120.5 . . ? C31 C30 H30 120.5 . . ? N2 C31 C30 121.5(3) . . ? N2 C31 H31 119.3 . . ? C30 C31 H31 119.3 . . ? 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 O8 Mn1 N1 C26 -104.86(15) . . . . ? O2 Mn1 N1 C26 -11.43(15) 6_556 . . . ? O4 Mn1 N1 C26 85.62(15) . . . . ? N2 Mn1 N1 C26 174.56(16) . . . . ? O5 Mn1 N1 C26 113.91(16) . . . . ? O8 Mn1 N1 C25 80.06(14) . . . . ? O2 Mn1 N1 C25 173.48(14) 6_556 . . . ? O4 Mn1 N1 C25 -89.46(14) . . . . ? N2 Mn1 N1 C25 -0.52(13) . . . . ? O5 Mn1 N1 C25 -61.17(17) . . . . ? O8 Mn1 N2 C31 66.5(2) . . . . ? O2 Mn1 N2 C31 158.8(2) 6_556 . . . ? O4 Mn1 N2 C31 -84.2(2) . . . . ? N1 Mn1 N2 C31 179.5(2) . . . . ? O5 Mn1 N2 C31 -27.3(2) . . . . ? O8 Mn1 N2 C27 -110.18(15) . . . . ? O2 Mn1 N2 C27 -17.8(3) 6_556 . . . ? O4 Mn1 N2 C27 99.13(15) . . . . ? N1 Mn1 N2 C27 2.78(14) . . . . ? O5 Mn1 N2 C27 156.04(15) . . . . ? O8 Mn1 O4 C14 -1.77(19) . . . . ? O2 Mn1 O4 C14 -109.13(11) 6_556 . . . ? N1 Mn1 O4 C14 157.95(11) . . . . ? N2 Mn1 O4 C14 86.30(12) . . . . ? O5 Mn1 O4 C14 -5.08(10) . . . . ? O7 Mn2 O5 C14 27.56(16) . . . . ? O7 Mn2 O5 C14 -152.44(16) 7_656 . . . ? O1 Mn2 O5 C14 -62.78(16) 6_556 . . . ? O1 Mn2 O5 C14 117.22(16) 4_655 . . . ? O5 Mn2 O5 C14 157(100) 7_656 . . . ? O7 Mn2 O5 Mn1 125.95(5) . . . . ? O7 Mn2 O5 Mn1 -54.05(5) 7_656 . . . ? O1 Mn2 O5 Mn1 35.61(5) 6_556 . . . ? O1 Mn2 O5 Mn1 -144.39(5) 4_655 . . . ? O5 Mn2 O5 Mn1 -104(100) 7_656 . . . ? O8 Mn1 O5 C14 -173.38(10) . . . . ? O2 Mn1 O5 C14 93.04(11) 6_556 . . . ? O4 Mn1 O5 C14 5.00(10) . . . . ? N1 Mn1 O5 C14 -29.22(15) . . . . ? N2 Mn1 O5 C14 -85.08(11) . . . . ? O8 Mn1 O5 Mn2 49.26(6) . . . . ? O2 Mn1 O5 Mn2 -44.32(6) 6_556 . . . ? O4 Mn1 O5 Mn2 -132.36(7) . . . . ? N1 Mn1 O5 Mn2 -166.58(8) . . . . ? N2 Mn1 O5 Mn2 137.56(6) . . . . ? O7 Mn2 O7 C21 18(100) 7_656 . . . ? O1 Mn2 O7 C21 -143.16(16) 6_556 . . . ? O1 Mn2 O7 C21 36.84(16) 4_655 . . . ? O5 Mn2 O7 C21 123.35(16) . . . . ? O5 Mn2 O7 C21 -56.65(16) 7_656 . . . ? O2 Mn1 O8 C21 68.78(19) 6_556 . . 7_656 ? O4 Mn1 O8 C21 -39.7(3) . . . 7_656 ? N1 Mn1 O8 C21 162.01(18) . . . 7_656 ? N2 Mn1 O8 C21 -128.47(19) . . . 7_656 ? O5 Mn1 O8 C21 -36.89(19) . . . 7_656 ? Mn2 O1 C1 O2 6.6(4) 4_645 . . . ? Mn2 O1 C1 C2 -173.05(15) 4_645 . . . ? Mn1 O2 C1 O1 -0.4(3) 6 . . . ? Mn1 O2 C1 C2 179.23(11) 6 . . . ? O1 C1 C2 C7 169.92(17) . . . . ? O2 C1 C2 C7 -9.8(3) . . . . ? O1 C1 C2 C3 -8.3(3) . . . . ? O2 C1 C2 C3 172.00(18) . . . . ? C7 C2 C3 C4 0.5(3) . . . . ? C1 C2 C3 C4 178.76(18) . . . . ? C2 C3 C4 C5 -1.4(3) . . . . ? C3 C4 C5 C6 1.1(3) . . . . ? C3 C4 C5 O3 -174.82(17) . . . . ? C8 O3 C5 C6 73.0(3) . . . . ? C8 O3 C5 C4 -111.1(2) . . . . ? C4 C5 C6 C7 -0.1(3) . . . . ? O3 C5 C6 C7 175.83(17) . . . . ? C5 C6 C7 C2 -0.8(3) . . . . ? C3 C2 C7 C6 0.6(3) . . . . ? C1 C2 C7 C6 -177.69(17) . . . . ? C5 O3 C8 C13 -170.34(19) . . . . ? C5 O3 C8 C9 12.2(3) . . . . ? O3 C8 C9 C10 177.3(2) . . . . ? C13 C8 C9 C10 -0.1(3) . . . . ? C8 C9 C10 C11 -0.1(3) . . . . ? C9 C10 C11 C12 -0.3(3) . . . . ? C9 C10 C11 C14 178.51(19) . . . . ? C10 C11 C12 C13 1.0(3) . . . . ? C14 C11 C12 C13 -177.83(18) . . . . ? O3 C8 C13 C12 -176.84(18) . . . . ? C9 C8 C13 C12 0.7(3) . . . . ? C11 C12 C13 C8 -1.2(3) . . . . ? Mn1 O4 C14 O5 9.37(19) . . . . ? Mn1 O4 C14 C11 -167.84(14) . . . . ? Mn2 O5 C14 O4 97.0(2) . . . . ? Mn1 O5 C14 O4 -8.47(17) . . . . ? Mn2 O5 C14 C11 -85.9(2) . . . . ? Mn1 O5 C14 C11 168.67(16) . . . . ? C10 C11 C14 O4 -5.7(3) . . . . ? C12 C11 C14 O4 173.16(18) . . . . ? C10 C11 C14 O5 177.15(18) . . . . ? C12 C11 C14 O5 -4.0(3) . . . . ? C15 O6 C15 C20 -36.31(14) 2_755 . . . ? C15 O6 C15 C16 147.77(18) 2_755 . . . ? C20 C15 C16 C17 -2.0(3) . . . . ? O6 C15 C16 C17 174.01(16) . . . . ? C15 C16 C17 C18 0.0(3) . . . . ? C16 C17 C18 C19 1.5(3) . . . . ? C16 C17 C18 C21 -179.60(17) . . . . ? C17 C18 C19 C20 -1.2(3) . . . . ? C21 C18 C19 C20 179.94(17) . . . . ? C16 C15 C20 C19 2.4(3) . . . . ? O6 C15 C20 C19 -173.35(16) . . . . ? C18 C19 C20 C15 -0.8(3) . . . . ? Mn2 O7 C21 O8 40.2(3) . . . 7_656 ? Mn2 O7 C21 C18 -139.45(13) . . . . ? C17 C18 C21 O7 -25.3(3) . . . . ? C19 C18 C21 O7 153.59(17) . . . . ? C17 C18 C21 O8 155.02(18) . . . 7_656 ? C19 C18 C21 O8 -26.1(2) . . . 7_656 ? C26 C22 C23 C24 1.0(4) . . . . ? C22 C23 C24 C25 0.7(4) . . . . ? C26 N1 C25 C24 1.3(3) . . . . ? Mn1 N1 C25 C24 176.66(16) . . . . ? C26 N1 C25 C27 -176.85(17) . . . . ? Mn1 N1 C25 C27 -1.5(2) . . . . ? C23 C24 C25 N1 -1.9(3) . . . . ? C23 C24 C25 C27 176.1(2) . . . . ? C25 N1 C26 C22 0.4(3) . . . . ? Mn1 N1 C26 C22 -174.66(16) . . . . ? C23 C22 C26 N1 -1.6(4) . . . . ? C31 N2 C27 C28 -1.6(3) . . . . ? Mn1 N2 C27 C28 175.2(2) . . . . ? C31 N2 C27 C25 178.7(2) . . . . ? Mn1 N2 C27 C25 -4.5(2) . . . . ? N1 C25 C27 N2 4.0(3) . . . . ? C24 C25 C27 N2 -174.2(2) . . . . ? N1 C25 C27 C28 -175.7(2) . . . . ? C24 C25 C27 C28 6.1(3) . . . . ? N2 C27 C28 C29 2.6(5) . . . . ? C25 C27 C28 C29 -177.8(3) . . . . ? C27 C28 C29 C30 -1.3(6) . . . . ? C28 C29 C30 C31 -0.8(7) . . . . ? C27 N2 C31 C30 -0.6(4) . . . . ? Mn1 N2 C31 C30 -177.2(3) . . . . ? C29 C30 C31 N2 1.8(6) . . . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.026 0.034 0.576 14 0 ' ' 2 0.026 0.034 0.924 14 0 ' ' 3 -0.029 0.155 0.750 275 15 ' ' 4 -0.047 0.345 0.250 275 15 ' ' 5 -0.027 0.655 0.750 275 15 ' ' 6 -0.027 0.845 0.250 275 15 ' ' 7 -0.026 0.966 0.076 14 0 ' ' 8 0.026 0.966 0.424 14 0 ' ' 9 0.474 0.466 0.076 14 0 ' ' 10 0.474 0.534 0.576 14 0 ' ' 11 0.526 0.466 0.424 14 0 ' ' 12 0.526 0.534 0.924 14 0 ' ' _platon_squeeze_details ; ; _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.215 _refine_diff_density_min -0.239 _refine_diff_density_rms 0.037