#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014718.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2014718 loop_ _publ_author_name 'Zhang, Quan-Zheng' 'Lu, Can-Zhong' _publ_section_title ; Di-\m-acetato-bis[bis(4-aminobenzoato)(2,2'-bipyridyl)manganese(II)] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m78 _journal_page_last m80 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Mn2 (C7 H6 N O2)2 (C2 H3 O2)2 (C10 H8 N2)2]' _chemical_formula_moiety 'C38 H34 Mn2 N6 O8' _chemical_formula_sum 'C38 H34 Mn2 N6 O8' _chemical_formula_weight 812.59 _chemical_name_systematic ; Di-\m-acetato-bis[bis(4-aminobenzoato)(2,2'-bipyridyl)manganese(II)] ; _space_group_IT_number 29 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 20.8346(7) _cell_length_b 8.0289(3) _cell_length_c 21.3189(8) _cell_measurement_reflns_used 7843 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.4835 _cell_measurement_theta_min 3.0267 _cell_volume 3566.2(2) _computing_cell_refinement SMART _computing_data_collection 'SMART (Siemens, 1996)' _computing_data_reduction 'SAINT (Siemens, 1994)' _computing_molecular_graphics 'SHELXTL (Siemens, 1994)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Siemens SMART CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0269 _diffrn_reflns_av_sigmaI/netI 0.0293 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 26202 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 3.18 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.771 _exptl_absorpt_correction_T_max 0.884 _exptl_absorpt_correction_T_min 0.759 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.513 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 1672 _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.966 _refine_diff_density_min -0.263 _refine_ls_abs_structure_details 'Flack (1983), 3306 Friedel pairs' _refine_ls_abs_structure_Flack 0.446(15) _refine_ls_extinction_coef 0.0019(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 487 _refine_ls_number_reflns 7506 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.071 _refine_ls_R_factor_all 0.0432 _refine_ls_R_factor_gt 0.0401 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+1.202P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0978 _refine_ls_wR_factor_ref 0.1007 _reflns_number_gt 7084 _reflns_number_total 7506 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ob1213.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2014718 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Mn1 0.441724(18) 0.37865(5) 0.07105(2) 0.02938(10) Uani d . 1 Mn Mn2 0.300631(18) 0.11253(5) 0.15812(2) 0.02957(10) Uani d . 1 Mn N1 0.50561(11) 0.4663(3) 0.15237(14) 0.0332(5) Uani d . 1 N N2 0.53860(12) 0.4458(3) 0.03283(13) 0.0348(5) Uani d . 1 N N3 0.17865(14) 0.5497(4) -0.21161(15) 0.0479(7) Uani d . 1 N H3A 0.1608 0.6454 -0.2165 0.057 Uiso calc R 1 H H3B 0.1651 0.4652 -0.2325 0.057 Uiso calc R 1 H N4 0.57318(14) 0.0422(4) 0.44227(15) 0.0474(7) Uani d . 1 N H4A 0.5838 0.1339 0.4603 0.057 Uiso calc R 1 H H4B 0.5945 -0.0474 0.4498 0.057 Uiso calc R 1 H N5 0.20844(12) 0.0075(3) 0.19664(13) 0.0331(5) Uani d . 1 N N6 0.23470(11) 0.0440(3) 0.07567(13) 0.0339(5) Uani d . 1 N O1 0.36361(12) 0.4306(4) 0.12909(15) 0.0641(8) Uani d . 1 O O2 0.26433(10) 0.3608(3) 0.14697(14) 0.0491(6) Uani d . 1 O O3 0.47251(10) 0.1318(3) 0.08998(13) 0.0435(6) Uani d . 1 O O4 0.37405(10) 0.0337(3) 0.09992(13) 0.0474(6) Uani d . 1 O O5 0.39973(11) 0.5880(3) -0.00207(13) 0.0464(6) Uani d . 1 O O6 0.39416(10) 0.3173(3) -0.01756(12) 0.0425(5) Uani d . 1 O O7 0.34967(10) 0.1759(3) 0.24387(11) 0.0425(5) Uani d . 1 O O8 0.35159(12) -0.0980(3) 0.24023(14) 0.0519(6) Uani d . 1 O C1 0.28627(19) 0.6418(4) 0.1201(2) 0.0570(11) Uani d . 1 C H1A 0.3233 0.7071 0.1096 0.085 Uiso calc R 1 H H1B 0.2664 0.6869 0.1570 0.085 Uiso calc R 1 H H1C 0.2563 0.6444 0.0859 0.085 Uiso calc R 1 H C2 0.30614(13) 0.4660(4) 0.13237(16) 0.0325(6) Uani d . 1 C C3 0.46103(19) -0.1535(4) 0.1141(2) 0.0584(11) Uani d . 1 C H3C 0.5071 -0.1485 0.1138 0.088 Uiso calc R 1 H H3D 0.4467 -0.2294 0.0822 0.088 Uiso calc R 1 H H3E 0.4465 -0.1913 0.1543 0.088 Uiso calc R 1 H C4 0.43427(14) 0.0164(4) 0.10126(16) 0.0322(6) Uani d . 1 C C5 0.37720(13) 0.4654(4) -0.03159(15) 0.0337(6) Uani d . 1 C C6 0.32768(13) 0.4897(3) -0.08101(14) 0.0290(6) Uani d . 1 C C7 0.30458(14) 0.3556(4) -0.11594(16) 0.0355(7) Uani d . 1 C H7A 0.3220 0.2502 -0.1097 0.043 Uiso calc R 1 H C8 0.25663(16) 0.3767(4) -0.15939(16) 0.0388(7) Uani d . 1 C H8A 0.2422 0.2851 -0.1821 0.047 Uiso calc R 1 H C9 0.22902(14) 0.5320(4) -0.17022(15) 0.0352(6) Uani d . 1 C C10 0.25242(17) 0.6657(4) -0.13549(17) 0.0440(8) Uani d . 1 C H10A 0.2351 0.7711 -0.1419 0.053 Uiso calc R 1 H C11 0.30038(15) 0.6453(4) -0.09208(19) 0.0420(8) Uani d . 1 C H11A 0.3149 0.7371 -0.0696 0.050 Uiso calc R 1 H C12 0.48738(16) 0.4642(4) 0.21246(17) 0.0417(7) Uani d . 1 C H12A 0.4457 0.4308 0.2219 0.050 Uiso calc R 1 H C13 0.52729(18) 0.5089(5) 0.26095(19) 0.0512(9) Uani d . 1 C H13A 0.5130 0.5055 0.3023 0.061 Uiso calc R 1 H C14 0.5893(2) 0.5594(6) 0.2469(2) 0.0622(11) Uani d . 1 C H14A 0.6172 0.5919 0.2786 0.075 Uiso calc R 1 H C15 0.60875(17) 0.5608(5) 0.1857(2) 0.0498(8) Uani d . 1 C H15A 0.6502 0.5941 0.1754 0.060 Uiso calc R 1 H C16 0.56636(14) 0.5121(4) 0.13905(16) 0.0327(7) Uani d . 1 C C17 0.58388(12) 0.5050(3) 0.07151(18) 0.0304(6) Uani d . 1 C C18 0.64387(14) 0.5527(4) 0.04914(18) 0.0438(8) Uani d . 1 C H18A 0.6743 0.5977 0.0762 0.053 Uiso calc R 1 H C19 0.65761(16) 0.5321(5) -0.01388(19) 0.0501(9) Uani d . 1 C H19A 0.6976 0.5622 -0.0295 0.060 Uiso calc R 1 H C20 0.61187(17) 0.4671(5) -0.05312(18) 0.0474(8) Uani d . 1 C H20A 0.6204 0.4502 -0.0955 0.057 Uiso calc R 1 H C21 0.55273(15) 0.4276(4) -0.02783(17) 0.0424(7) Uani d . 1 C H21A 0.5212 0.3862 -0.0544 0.051 Uiso calc R 1 H C22 0.37103(13) 0.0364(4) 0.26274(16) 0.0351(6) Uani d . 1 C C23 0.42170(14) 0.0371(4) 0.31252(15) 0.0330(6) Uani d . 1 C C24 0.43810(14) 0.1818(4) 0.34470(16) 0.0368(7) Uani d . 1 C H24A 0.4157 0.2796 0.3366 0.044 Uiso calc R 1 H C25 0.48702(15) 0.1827(4) 0.38843(15) 0.0396(7) Uani d . 1 C H25A 0.4967 0.2808 0.4096 0.048 Uiso calc R 1 H C26 0.52225(14) 0.0388(4) 0.40140(15) 0.0349(6) Uani d . 1 C C27 0.50637(15) -0.1062(4) 0.36861(17) 0.0396(7) Uani d . 1 C H27A 0.5297 -0.2032 0.3757 0.048 Uiso calc R 1 H C28 0.45646(16) -0.1073(4) 0.32580(17) 0.0377(7) Uani d . 1 C H28A 0.4459 -0.2061 0.3055 0.045 Uiso calc R 1 H C29 0.19764(15) -0.0110(4) 0.25801(17) 0.0427(8) Uani d . 1 C H29A 0.2312 0.0099 0.2856 0.051 Uiso calc R 1 H C30 0.13974(18) -0.0592(5) 0.28246(19) 0.0504(9) Uani d . 1 C H30A 0.1343 -0.0693 0.3256 0.060 Uiso calc R 1 H C31 0.09020(16) -0.0920(5) 0.2424(2) 0.0505(8) Uani d . 1 C H31A 0.0502 -0.1230 0.2580 0.061 Uiso calc R 1 H C32 0.10006(15) -0.0786(4) 0.17816(17) 0.0414(7) Uani d . 1 C H32A 0.0672 -0.1034 0.1501 0.050 Uiso calc R 1 H C33 0.16010(12) -0.0271(3) 0.15636(18) 0.0313(6) Uani d . 1 C C34 0.17493(14) -0.0076(3) 0.08928(16) 0.0327(7) Uani d . 1 C C35 0.13030(16) -0.0389(5) 0.04195(18) 0.0441(8) Uani d . 1 C H35A 0.0890 -0.0737 0.0520 0.053 Uiso calc R 1 H C36 0.14785(18) -0.0178(5) -0.01975(19) 0.0512(9) Uani d . 1 C H36A 0.1188 -0.0393 -0.0519 0.061 Uiso calc R 1 H C37 0.20893(19) 0.0354(5) -0.03303(18) 0.0492(8) Uani d . 1 C H37A 0.2218 0.0507 -0.0744 0.059 Uiso calc R 1 H C38 0.25104(17) 0.0661(4) 0.01542(18) 0.0441(7) Uani d . 1 C H38A 0.2922 0.1035 0.0060 0.053 Uiso calc R 1 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn1 0.02035(18) 0.0344(2) 0.0334(2) -0.00014(14) -0.00134(17) 0.00223(19) Mn2 0.02219(19) 0.0337(2) 0.0328(2) -0.00080(15) -0.00199(17) 0.00045(19) N1 0.0270(11) 0.0361(11) 0.0365(15) 0.0002(9) 0.0000(11) -0.0031(11) N2 0.0271(12) 0.0420(13) 0.0351(16) -0.0030(10) 0.0015(10) 0.0006(11) N3 0.0457(16) 0.0572(16) 0.0408(18) 0.0069(14) -0.0155(14) -0.0023(14) N4 0.0420(15) 0.0550(16) 0.0451(19) -0.0020(13) -0.0156(14) 0.0024(14) N5 0.0272(12) 0.0415(12) 0.0306(14) -0.0045(10) -0.0013(10) 0.0017(10) N6 0.0265(11) 0.0434(12) 0.0318(14) -0.0005(9) -0.0021(11) -0.0009(11) O1 0.0316(12) 0.0405(11) 0.0552(18) 0.0258(13) 0.0090(11) 0.0185(16) O2 0.0328(11) 0.0384(11) 0.076(2) -0.0032(8) -0.0144(11) 0.0152(11) O3 0.0300(10) 0.0361(11) 0.0646(18) -0.0015(8) -0.0086(10) 0.0054(10) O4 0.0258(10) 0.0709(16) 0.0455(15) 0.0049(10) 0.0028(10) -0.0050(12) O5 0.0412(12) 0.0493(12) 0.0486(15) -0.0031(10) -0.0134(11) -0.0051(11) O6 0.0374(11) 0.0445(11) 0.0457(14) 0.0054(9) -0.0104(10) 0.0037(10) O7 0.0415(12) 0.0510(12) 0.0351(12) 0.0069(10) -0.0111(10) 0.0010(10) O8 0.0432(13) 0.0574(14) 0.0550(17) -0.0075(10) -0.0126(12) -0.0104(12) C1 0.056(2) 0.0335(16) 0.082(3) 0.0041(15) -0.004(2) 0.0041(17) C2 0.0299(14) 0.0380(14) 0.0296(16) 0.0061(11) -0.0015(11) -0.0014(12) C3 0.051(2) 0.0346(16) 0.089(3) 0.0033(15) -0.013(2) 0.0058(18) C4 0.0275(13) 0.0348(14) 0.0342(17) 0.0006(11) -0.0024(12) -0.0052(12) C5 0.0249(13) 0.0449(15) 0.0313(16) -0.0013(12) 0.0002(12) 0.0018(13) C6 0.0241(13) 0.0371(13) 0.0259(16) -0.0007(10) 0.0015(11) 0.0030(11) C7 0.0329(15) 0.0372(14) 0.0364(18) 0.0042(11) 0.0007(12) 0.0005(12) C8 0.0380(16) 0.0415(15) 0.0370(17) 0.0005(12) -0.0045(13) -0.0096(12) C9 0.0284(13) 0.0521(17) 0.0252(16) 0.0012(12) 0.0015(11) 0.0043(13) C10 0.0469(18) 0.0332(14) 0.052(2) 0.0032(13) -0.0109(15) 0.0084(14) C11 0.0425(17) 0.0325(13) 0.051(2) -0.0038(12) -0.0137(14) -0.0005(14) C12 0.0389(17) 0.0495(17) 0.0369(18) 0.0010(14) 0.0053(14) -0.0012(14) C13 0.061(2) 0.059(2) 0.034(2) -0.0002(17) 0.0008(17) -0.0101(16) C14 0.056(2) 0.084(3) 0.047(2) -0.019(2) -0.0123(19) -0.013(2) C15 0.0365(17) 0.065(2) 0.048(2) -0.0128(16) -0.0056(15) -0.0096(18) C16 0.0285(13) 0.0331(13) 0.0363(19) -0.0013(11) -0.0012(12) -0.0021(11) C17 0.0234(11) 0.0298(11) 0.0381(17) -0.0010(9) 0.0000(13) -0.0001(12) C18 0.0258(14) 0.0532(19) 0.052(2) -0.0096(13) 0.0032(13) -0.0014(15) C19 0.0340(17) 0.064(2) 0.052(2) -0.0066(15) 0.0154(15) 0.0006(17) C20 0.0425(18) 0.063(2) 0.036(2) 0.0023(16) 0.0098(14) 0.0068(16) C21 0.0333(16) 0.0560(18) 0.0377(19) -0.0021(13) -0.0001(13) 0.0001(15) C22 0.0230(13) 0.0501(16) 0.0321(17) 0.0001(12) 0.0027(12) 0.0010(13) C23 0.0270(14) 0.0395(14) 0.0325(17) 0.0013(11) -0.0012(12) 0.0038(12) C24 0.0386(16) 0.0372(15) 0.0347(17) 0.0045(12) -0.0044(12) 0.0001(13) C25 0.0429(17) 0.0386(15) 0.0375(18) -0.0012(13) -0.0086(13) -0.0042(13) C26 0.0311(14) 0.0465(16) 0.0270(16) -0.0028(12) 0.0016(12) 0.0054(12) C27 0.0339(15) 0.0385(15) 0.0466(19) 0.0033(12) -0.0046(14) 0.0077(13) C28 0.0373(15) 0.0342(15) 0.0418(19) -0.0018(11) -0.0025(14) -0.0006(12) C29 0.0387(17) 0.0563(19) 0.0332(18) -0.0081(14) -0.0032(13) 0.0034(14) C30 0.047(2) 0.067(2) 0.037(2) -0.0045(17) 0.0097(15) 0.0060(17) C31 0.0304(16) 0.063(2) 0.058(2) -0.0088(14) 0.0102(16) 0.0027(18) C32 0.0282(14) 0.0486(16) 0.047(2) -0.0038(12) -0.0010(13) 0.0000(14) C33 0.0246(12) 0.0303(12) 0.0391(17) -0.0011(10) -0.0030(13) -0.0011(13) C34 0.0264(13) 0.0318(13) 0.0398(19) 0.0012(10) -0.0030(12) 0.0004(11) C35 0.0310(16) 0.056(2) 0.045(2) -0.0071(14) -0.0071(14) 0.0033(15) C36 0.053(2) 0.064(2) 0.037(2) -0.0072(17) -0.0170(16) -0.0034(16) C37 0.059(2) 0.060(2) 0.0292(19) -0.0049(17) -0.0030(16) 0.0002(15) C38 0.0367(16) 0.0560(18) 0.0397(19) -0.0014(14) 0.0034(14) -0.0002(15) 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' 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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Mn1 O3 . . 108.04(11) yes O1 Mn1 O6 . . 101.75(11) yes O3 Mn1 O6 . . 95.20(9) yes O1 Mn1 N2 . . 150.39(12) yes O3 Mn1 N2 . . 91.24(9) yes O6 Mn1 N2 . . 98.51(9) yes O1 Mn1 N1 . . 86.74(11) yes O3 Mn1 N1 . . 88.14(9) yes O6 Mn1 N1 . . 169.36(9) yes N2 Mn1 N1 . . 71.27(10) yes O1 Mn1 O5 . . 87.80(10) yes O3 Mn1 O5 . . 150.28(9) yes O6 Mn1 O5 . . 56.26(8) yes N2 Mn1 O5 . . 85.72(9) yes N1 Mn1 O5 . . 118.45(8) yes O4 Mn2 O2 . . 118.58(11) yes O4 Mn2 O7 . . 103.32(9) yes O2 Mn2 O7 . . 92.39(9) yes O4 Mn2 N5 . . 137.28(10) yes O2 Mn2 N5 . . 95.02(9) yes O7 Mn2 N5 . . 100.56(10) yes O4 Mn2 N6 . . 84.84(9) yes O2 Mn2 N6 . . 85.81(9) yes O7 Mn2 N6 . . 171.44(9) yes N5 Mn2 N6 . . 71.31(10) yes C12 N1 C16 . . 118.2(3) ? C12 N1 Mn1 . . 123.7(2) ? C16 N1 Mn1 . . 117.9(2) ? C17 N2 C21 . . 118.7(3) ? C17 N2 Mn1 . . 119.7(2) ? C21 N2 Mn1 . . 121.6(2) ? C9 N3 O8 . 4_564 117.7(2) ? C9 N3 H3A . . 120.0 ? C9 N3 H3B . . 120.0 ? O8 N3 H3B 4_564 . 119.1 ? H3A N3 H3B . . 120.0 ? C26 N4 O6 . 2_655 109.1(2) ? C26 N4 H4A . . 120.0 ? O6 N4 H4A 2_655 . 128.3 ? C26 N4 H4B . . 120.0 ? H4A N4 H4B . . 120.0 ? C29 N5 C33 . . 118.3(3) ? C29 N5 Mn2 . . 122.8(2) ? C33 N5 Mn2 . . 118.7(2) ? C38 N6 C34 . . 118.9(3) ? C38 N6 Mn2 . . 123.3(2) ? C34 N6 Mn2 . . 117.6(2) ? C2 O1 Mn1 . . 146.9(3) ? C2 O2 Mn2 . . 114.13(19) ? C4 O3 Mn1 . . 122.56(19) ? C4 O4 Mn2 . . 139.0(2) ? C5 O5 Mn1 . . 85.12(19) ? C5 O6 Mn1 . . 96.77(19) ? C22 O7 Mn2 . . 103.1(2) ? C2 C1 H1A . . 109.5 ? C2 C1 H1B . . 109.5 ? H1A C1 H1B . . 109.5 ? C2 C1 H1C . . 109.5 ? H1A C1 H1C . . 109.5 ? H1B C1 H1C . . 109.5 ? O1 C2 O2 . . 122.3(3) ? O1 C2 C1 . . 118.5(3) ? O2 C2 C1 . . 119.2(3) ? C4 C3 H3C . . 109.5 ? C4 C3 H3D . . 109.5 ? H3C C3 H3D . . 109.5 ? C4 C3 H3E . . 109.5 ? H3C C3 H3E . . 109.5 ? H3D C3 H3E . . 109.5 ? O3 C4 O4 . . 123.3(3) ? O3 C4 C3 . . 118.3(3) ? O4 C4 C3 . . 118.3(3) ? O5 C5 O6 . . 120.5(3) ? O5 C5 C6 . . 120.7(3) ? O6 C5 C6 . . 118.7(3) ? C7 C6 C11 . . 117.5(3) ? C7 C6 C5 . . 121.1(3) ? C11 C6 C5 . . 121.4(3) ? C8 C7 C6 . . 121.1(3) ? C8 C7 H7A . . 119.5 ? C6 C7 H7A . . 119.5 ? C7 C8 C9 . . 121.5(3) ? C7 C8 H8A . . 119.2 ? C9 C8 H8A . . 119.2 ? N3 C9 C10 . . 121.8(3) ? N3 C9 C8 . . 120.9(3) ? C10 C9 C8 . . 117.2(3) ? C11 C10 C9 . . 121.5(3) ? C11 C10 H10A . . 119.3 ? C9 C10 H10A . . 119.3 ? C10 C11 C6 . . 121.2(3) ? C10 C11 H11A . . 119.4 ? C6 C11 H11A . . 119.4 ? N1 C12 C13 . . 123.1(3) ? N1 C12 H12A . . 118.5 ? C13 C12 H12A . . 118.5 ? C12 C13 C14 . . 118.5(4) ? C12 C13 H13A . . 120.8 ? C14 C13 H13A . . 120.8 ? C15 C14 C13 . . 119.1(4) ? C15 C14 H14A . . 120.5 ? C13 C14 H14A . . 120.5 ? C14 C15 C16 . . 119.6(3) ? C14 C15 H15A . . 120.2 ? C16 C15 H15A . . 120.2 ? N1 C16 C15 . . 121.6(3) ? N1 C16 C17 . . 115.1(3) ? C15 C16 C17 . . 123.3(3) ? N2 C17 C18 . . 121.3(3) ? N2 C17 C16 . . 115.9(2) ? C18 C17 C16 . . 122.8(3) ? C19 C18 C17 . . 119.1(3) ? C19 C18 H18A . . 120.5 ? C17 C18 H18A . . 120.5 ? C18 C19 C20 . . 119.6(3) ? C18 C19 H19A . . 120.2 ? C20 C19 H19A . . 120.2 ? C21 C20 C19 . . 118.0(4) ? C21 C20 H20A . . 121.0 ? C19 C20 H20A . . 121.0 ? N2 C21 C20 . . 123.3(3) ? N2 C21 H21A . . 118.3 ? C20 C21 H21A . . 118.3 ? O8 C22 O7 . . 121.8(3) ? O8 C22 C23 . . 120.3(3) ? O7 C22 C23 . . 117.9(3) ? C24 C23 C28 . . 117.8(3) ? C24 C23 C22 . . 121.7(3) ? C28 C23 C22 . . 120.4(3) ? C25 C24 C23 . . 121.2(3) ? C25 C24 H24A . . 119.4 ? C23 C24 H24A . . 119.4 ? C24 C25 C26 . . 121.1(3) ? C24 C25 H25A . . 119.4 ? C26 C25 H25A . . 119.4 ? N4 C26 C25 . . 121.0(3) ? N4 C26 C27 . . 121.1(3) ? C25 C26 C27 . . 117.8(3) ? C28 C27 C26 . . 120.9(3) ? C28 C27 H27A . . 119.6 ? C26 C27 H27A . . 119.6 ? C27 C28 C23 . . 121.2(3) ? C27 C28 H28A . . 119.4 ? C23 C28 H28A . . 119.4 ? N5 C29 C30 . . 123.5(3) ? N5 C29 H29A . . 118.2 ? C30 C29 H29A . . 118.2 ? C29 C30 C31 . . 118.8(4) ? C29 C30 H30A . . 120.6 ? C31 C30 H30A . . 120.6 ? C32 C31 C30 . . 119.3(3) ? C32 C31 H31A . . 120.3 ? C30 C31 H31A . . 120.3 ? C31 C32 C33 . . 118.9(3) ? C31 C32 H32A . . 120.5 ? C33 C32 H32A . . 120.5 ? N5 C33 C32 . . 121.1(3) ? N5 C33 C34 . . 116.0(2) ? C32 C33 C34 . . 122.9(3) ? N6 C34 C35 . . 121.1(3) ? N6 C34 C33 . . 115.9(3) ? C35 C34 C33 . . 123.0(3) ? C36 C35 C34 . . 119.5(3) ? C36 C35 H35A . . 120.2 ? C34 C35 H35A . . 120.2 ? C37 C36 C35 . . 118.8(3) ? C37 C36 H36A . . 120.6 ? C35 C36 H36A . . 120.6 ? C36 C37 C38 . . 119.5(4) ? C36 C37 H37A . . 120.3 ? C38 C37 H37A . . 120.3 ? N6 C38 C37 . . 122.2(3) ? N6 C38 H38A . . 118.9 ? C37 C38 H38A . . 118.9 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn1 O1 . 2.087(3) yes Mn1 O3 . 2.122(2) yes Mn1 O6 . 2.189(2) yes Mn1 N2 . 2.242(3) yes Mn1 N1 . 2.296(3) yes Mn1 O5 . 2.454(3) yes Mn2 O4 . 2.069(2) yes Mn2 O2 . 2.146(2) yes Mn2 O7 . 2.155(2) yes Mn2 N5 . 2.253(3) yes Mn2 N6 . 2.298(3) yes N1 C12 . 1.336(4) ? N1 C16 . 1.348(4) ? N2 C17 . 1.340(4) ? N2 C21 . 1.334(4) ? N3 C9 . 1.379(4) ? N3 O8 4_564 3.074(4) ? N3 H3A . 0.8600 ? N3 H3B . 0.8600 ? N4 C26 . 1.373(4) ? N4 O6 2_655 3.087(4) ? N4 H4A . 0.8600 ? N4 H4B . 0.8600 ? N5 C29 . 1.336(5) ? N5 C33 . 1.352(4) ? N6 C38 . 1.341(4) ? N6 C34 . 1.344(4) ? O1 C2 . 1.232(4) ? O2 C2 . 1.252(4) ? O3 C4 . 1.245(4) ? O4 C4 . 1.263(4) ? O5 C5 . 1.259(4) ? O6 C5 . 1.276(4) ? O7 C22 . 1.271(4) ? O8 C22 . 1.248(4) ? C1 C2 . 1.494(4) ? C1 H1A . 0.9600 ? C1 H1B . 0.9600 ? C1 H1C . 0.9600 ? C3 C4 . 1.498(4) ? C3 H3C . 0.9600 ? C3 H3D . 0.9600 ? C3 H3E . 0.9600 ? C5 C6 . 1.487(4) ? C6 C7 . 1.395(4) ? C6 C11 . 1.393(4) ? C7 C8 . 1.373(5) ? C7 H7A . 0.9300 ? C8 C9 . 1.393(4) ? C8 H8A . 0.9300 ? C9 C10 . 1.392(5) ? C10 C11 . 1.372(5) ? C10 H10A . 0.9300 ? C11 H11A . 0.9300 ? C12 C13 . 1.375(5) ? C12 H12A . 0.9300 ? C13 C14 . 1.387(6) ? C13 H13A . 0.9300 ? C14 C15 . 1.365(6) ? C14 H14A . 0.9300 ? C15 C16 . 1.386(5) ? C15 H15A . 0.9300 ? C16 C17 . 1.486(5) ? C17 C18 . 1.391(4) ? C18 C19 . 1.384(5) ? C18 H18A . 0.9300 ? C19 C20 . 1.371(5) ? C19 H19A . 0.9300 ? C20 C21 . 1.382(5) ? C20 H20A . 0.9300 ? C21 H21A . 0.9300 ? C22 C23 . 1.497(4) ? C23 C24 . 1.391(4) ? C23 C28 . 1.396(4) ? C24 C25 . 1.381(4) ? C24 H24A . 0.9300 ? C25 C26 . 1.397(4) ? C25 H25A . 0.9300 ? C26 C27 . 1.397(5) ? C27 C28 . 1.384(5) ? C27 H27A . 0.9300 ? C28 H28A . 0.9300 ? C29 C30 . 1.370(5) ? C29 H29A . 0.9300 ? C30 C31 . 1.365(6) ? C30 H30A . 0.9300 ? C31 C32 . 1.389(5) ? C31 H31A . 0.9300 ? C32 C33 . 1.397(4) ? C32 H32A . 0.9300 ? C33 C34 . 1.471(5) ? C34 C35 . 1.395(5) ? C35 C36 . 1.376(5) ? C35 H35A . 0.9300 ? C36 C37 . 1.372(5) ? C36 H36A . 0.9300 ? C37 C38 . 1.378(5) ? C37 H37A . 0.9300 ? C38 H38A . 0.9300 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N3 H3A O8 4_564 0.86 2.27 3.074(4) 155 N4 H4B O6 2_655 0.86 2.29 3.087(4) 155 C36 H36A Cg 4_554 0.93 2.79 3.655 156 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_site_symmetry_1 _geom_torsion O1 Mn1 N1 C12 . 24.5(2) O3 Mn1 N1 C12 . -83.7(2) O6 Mn1 N1 C12 . 167.7(4) N2 Mn1 N1 C12 . -175.7(2) O5 Mn1 N1 C12 . 110.2(2) O1 Mn1 N1 C16 . -160.1(2) O3 Mn1 N1 C16 . 91.7(2) O6 Mn1 N1 C16 . -16.9(6) N2 Mn1 N1 C16 . -0.3(2) O5 Mn1 N1 C16 . -74.4(2) O1 Mn1 N2 C17 . 42.3(3) O3 Mn1 N2 C17 . -89.4(2) O6 Mn1 N2 C17 . 175.2(2) N1 Mn1 N2 C17 . -1.8(2) O5 Mn1 N2 C17 . 120.2(2) O1 Mn1 N2 C21 . -138.0(3) O3 Mn1 N2 C21 . 90.3(3) O6 Mn1 N2 C21 . -5.2(3) N1 Mn1 N2 C21 . 177.9(3) O5 Mn1 N2 C21 . -60.1(3) O4 Mn2 N5 C29 . 119.4(3) O2 Mn2 N5 C29 . -97.2(3) O7 Mn2 N5 C29 . -3.8(3) N6 Mn2 N5 C29 . 178.9(3) O4 Mn2 N5 C33 . -65.6(3) O2 Mn2 N5 C33 . 77.9(2) O7 Mn2 N5 C33 . 171.2(2) N6 Mn2 N5 C33 . -5.99(19) O4 Mn2 N6 C38 . -36.1(2) O2 Mn2 N6 C38 . 83.1(2) N5 Mn2 N6 C38 . 179.9(3) O4 Mn2 N6 C34 . 149.6(2) O2 Mn2 N6 C34 . -91.2(2) N5 Mn2 N6 C34 . 5.6(2) O3 Mn1 O1 C2 . -117.3(5) O6 Mn1 O1 C2 . -17.8(5) N2 Mn1 O1 C2 . 114.4(5) N1 Mn1 O1 C2 . 155.7(5) O5 Mn1 O1 C2 . 37.0(5) O4 Mn2 O2 C2 . -35.5(3) O7 Mn2 O2 C2 . 71.1(3) N5 Mn2 O2 C2 . 171.9(3) N6 Mn2 O2 C2 . -117.3(3) O1 Mn1 O3 C4 . 38.0(3) O6 Mn1 O3 C4 . -66.2(3) N2 Mn1 O3 C4 . -164.8(3) N1 Mn1 O3 C4 . 124.0(3) O5 Mn1 O3 C4 . -81.3(3) O2 Mn2 O4 C4 . 99.4(4) O7 Mn2 O4 C4 . -0.9(4) N5 Mn2 O4 C4 . -123.1(3) N6 Mn2 O4 C4 . -178.2(4) O1 Mn1 O5 C5 . -99.2(2) O3 Mn1 O5 C5 . 24.7(3) O6 Mn1 O5 C5 . 6.53(17) N2 Mn1 O5 C5 . 109.7(2) N1 Mn1 O5 C5 . 175.74(18) O1 Mn1 O6 C5 . 72.8(2) O3 Mn1 O6 C5 . -177.52(18) N2 Mn1 O6 C5 . -85.47(18) N1 Mn1 O6 C5 . -69.5(5) O5 Mn1 O6 C5 . -6.47(17) O4 Mn2 O7 C22 . -65.6(2) O2 Mn2 O7 C22 . 174.23(19) N5 Mn2 O7 C22 . 78.67(19) Mn1 O1 C2 O2 . 103.5(5) Mn1 O1 C2 C1 . -78.2(6) Mn2 O2 C2 O1 . -4.7(5) Mn2 O2 C2 C1 . 177.0(3) Mn1 O3 C4 O4 . 3.0(5) Mn1 O3 C4 C3 . -180.0(3) Mn2 O4 C4 O3 . -84.4(5) Mn2 O4 C4 C3 . 98.6(4) Mn1 O5 C5 O6 . -10.9(3) Mn1 O5 C5 C6 . 165.7(3) Mn1 O6 C5 O5 . 12.2(3) Mn1 O6 C5 C6 . -164.4(2) O5 C5 C6 C7 . 177.0(3) O6 C5 C6 C7 . -6.3(4) O5 C5 C6 C11 . -6.1(5) O6 C5 C6 C11 . 170.5(3) C11 C6 C7 C8 . -0.2(5) C5 C6 C7 C8 . 176.8(3) C6 C7 C8 C9 . -0.2(5) O8 N3 C9 C10 4_564 20.4(4) O8 N3 C9 C8 4_564 -162.7(2) C7 C8 C9 N3 . -176.6(3) C7 C8 C9 C10 . 0.5(5) N3 C9 C10 C11 . 176.6(3) C8 C9 C10 C11 . -0.4(5) C9 C10 C11 C6 . 0.0(6) C7 C6 C11 C10 . 0.3(5) C5 C6 C11 C10 . -176.7(3) C16 N1 C12 C13 . 1.1(5) Mn1 N1 C12 C13 . 176.5(3) N1 C12 C13 C14 . 0.3(6) C12 C13 C14 C15 . -0.9(6) C13 C14 C15 C16 . 0.1(6) C12 N1 C16 C15 . -1.9(4) Mn1 N1 C16 C15 . -177.6(3) C12 N1 C16 C17 . 177.7(3) Mn1 N1 C16 C17 . 2.0(3) C14 C15 C16 N1 . 1.4(6) C14 C15 C16 C17 . -178.2(3) C21 N2 C17 C18 . 2.3(4) Mn1 N2 C17 C18 . -178.1(2) C21 N2 C17 C16 . -176.3(3) Mn1 N2 C17 C16 . 3.4(3) N1 C16 C17 N2 . -3.5(4) C15 C16 C17 N2 . 176.1(3) N1 C16 C17 C18 . 178.0(3) C15 C16 C17 C18 . -2.4(5) N2 C17 C18 C19 . -2.5(5) C16 C17 C18 C19 . 175.9(3) C17 C18 C19 C20 . 0.7(5) C18 C19 C20 C21 . 1.3(5) C17 N2 C21 C20 . -0.2(5) Mn1 N2 C21 C20 . -179.8(3) C19 C20 C21 N2 . -1.7(5) Mn2 O7 C22 O8 . -14.1(4) Mn2 O7 C22 C23 . 164.8(2) O8 C22 C23 C24 . -170.9(3) O7 C22 C23 C24 . 10.2(4) O8 C22 C23 C28 . 12.4(5) O7 C22 C23 C28 . -166.5(3) C28 C23 C24 C25 . -0.1(5) C22 C23 C24 C25 . -176.9(3) C23 C24 C25 C26 . 0.7(5) O6 N4 C26 C25 2_655 163.3(2) O6 N4 C26 C27 2_655 -20.6(4) C24 C25 C26 N4 . 176.3(3) C24 C25 C26 C27 . 0.0(5) N4 C26 C27 C28 . -177.6(3) C25 C26 C27 C28 . -1.4(5) C26 C27 C28 C23 . 2.0(5) C24 C23 C28 C27 . -1.2(5) C22 C23 C28 C27 . 175.6(3) C33 N5 C29 C30 . -1.7(5) Mn2 N5 C29 C30 . 173.4(3) N5 C29 C30 C31 . 0.7(6) C29 C30 C31 C32 . 1.1(6) C30 C31 C32 C33 . -1.8(5) C29 N5 C33 C32 . 0.9(4) Mn2 N5 C33 C32 . -174.4(2) C29 N5 C33 C34 . -178.9(3) Mn2 N5 C33 C34 . 5.8(3) C31 C32 C33 N5 . 0.8(5) C31 C32 C33 C34 . -179.4(3) C38 N6 C34 C35 . 0.3(4) Mn2 N6 C34 C35 . 174.9(2) C38 N6 C34 C33 . -179.2(3) Mn2 N6 C34 C33 . -4.7(3) N5 C33 C34 N6 . -0.6(4) C32 C33 C34 N6 . 179.5(3) N5 C33 C34 C35 . 179.8(3) C32 C33 C34 C35 . 0.0(5) N6 C34 C35 C36 . 0.5(5) C33 C34 C35 C36 . -180.0(3) C34 C35 C36 C37 . -0.7(6) C35 C36 C37 C38 . 0.1(6) C34 N6 C38 C37 . -0.9(5) Mn2 N6 C38 C37 . -175.2(3) C36 C37 C38 N6 . 0.7(6)