# Electronic Supplementary Information for Energy & Environmental Science data_691308 _audit_creation_method 'Created with Diamond (www.crystalimpact.com)' _audit_creation_date 10-05-25 _audit_update_record 10-05-25 _database_code_CSD 691308 loop_ _publ_author_name 'Lassalle-Kaiser,' 'Benedikt,' 'Hureau,' 'Christelle,' 'Pantazis,' 'Dimitrios, A.' 'Pushkar,' 'Yulia,' 'Guillot,' 'Régis,' 'Yachandra,' 'Vittal, K.' 'Yano,' 'Junko,' 'Neese,' 'Frank,' 'Anxolabéhère-Mallart,' 'Elodie,' _chemical_formula_sum 'C23 H29 Cl Mn N4 O6' _chemical_formula_weight 547.890 _refine_ls_R_factor_all 0.044 _cell_length_a 10.4540(8) _cell_length_b 21.4354(15) _cell_length_c 10.8135(8) _cell_angle_alpha 90.000 _cell_angle_beta 100.507(2) _cell_angle_gamma 90.000 _cell_volume 2382.5(3) _cell_formula_units_Z 4 _symmetry_int_tables_number 14 _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P_2yn' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '0.500-x, 0.500+y, 0.500-z' 3 '-x, -y, -z' 4 '0.500+x, 0.500-y, 0.500+z' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond H ? 1.200 C ? 1.200 N ? 1.200 O ? 1.200 Mn ? 1.200 Cl ? 1.200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv H1O H 0.334(3) 0.0023(10) 0.480(2) 1.000 4 e ? d Uiso 0.048(7) H2O H 0.253(3) 0.0596(12) 0.465(3) 1.000 4 e ? d Uiso 0.057(9) C1 C 0.5480(2) -0.0820(1) 0.7419(1) 1.000 4 e ? d Uani 0.0163(3) H2 H 0.6234 -0.0701 0.7140 1.000 4 e ? calc Uiso 0.02000 C2 C 0.5369(2) -0.1433(1) 0.7797(2) 1.000 4 e ? d Uani 0.0191(3) H3 H 0.6032 -0.1720 0.7773 1.000 4 e ? calc Uiso 0.02300 C3 C 0.4240(2) -0.1605(1) 0.8212(2) 1.000 4 e ? d Uani 0.0220(3) H5 H 0.4133 -0.2012 0.8470 1.000 4 e ? calc Uiso 0.02600 C4 C 0.3274(2) -0.1167(1) 0.8238(2) 1.000 4 e ? d Uani 0.0213(3) H4A H 0.2517 -0.1275 0.8524 1.000 4 e ? calc Uiso 0.02600 C5 C 0.3452(2) -0.0565(1) 0.7831(1) 1.000 4 e ? d Uani 0.0160(3) C6 C 0.2395(2) -0.0081(1) 0.7757(2) 1.000 4 e ? d Uani 0.0179(3) H7A H 0.1830 -0.0107 0.6941 1.000 4 e ? calc Uiso 0.02200 H7B H 0.1875 -0.0170 0.8393 1.000 4 e ? calc Uiso 0.02200 C7 C 0.3453(2) 0.0650(1) 0.9297(1) 1.000 4 e ? d Uani 0.0206(3) H8A H 0.2750 0.0661 0.9757 1.000 4 e ? calc Uiso 0.03100 H8B H 0.3920 0.1038 0.9410 1.000 4 e ? calc Uiso 0.03100 H8C H 0.4031 0.0314 0.9600 1.000 4 e ? calc Uiso 0.03100 C8 C 0.1848(2) 0.0999(1) 0.7509(2) 1.000 4 e ? d Uani 0.0194(3) H9A H 0.1180 0.0938 0.8013 1.000 4 e ? calc Uiso 0.02300 H9B H 0.1469 0.0900 0.6645 1.000 4 e ? calc Uiso 0.02300 C9 C 0.2242(2) 0.1683(1) 0.7579(2) 1.000 4 e ? d Uani 0.0213(3) H10A H 0.2751 0.1762 0.8407 1.000 4 e ? calc Uiso 0.02600 H10B H 0.1459 0.1934 0.7496 1.000 4 e ? calc Uiso 0.02600 C10 C 0.3024(2) 0.1904(1) 0.6599(2) 1.000 4 e ? d Uani 0.0197(3) H11A H 0.2552 0.1789 0.5774 1.000 4 e ? calc Uiso 0.02400 H11B H 0.3064 0.2356 0.6630 1.000 4 e ? calc Uiso 0.02400 C11 C 0.4840(2) 0.1843(1) 0.5544(2) 1.000 4 e ? d Uani 0.0183(3) H14A H 0.4663 0.2284 0.5395 1.000 4 e ? calc Uiso 0.02200 H14B H 0.4330 0.1616 0.4848 1.000 4 e ? calc Uiso 0.02200 C12 C 0.6257(2) 0.1729(1) 0.5532(1) 1.000 4 e ? d Uani 0.0178(3) C13 C 0.6765(2) 0.1117(1) 0.5543(1) 1.000 4 e ? d Uani 0.0162(3) C14 C 0.8082(2) 0.1043(1) 0.5441(2) 1.000 4 e ? d Uani 0.0200(3) H18 H 0.8438 0.0645 0.5462 1.000 4 e ? calc Uiso 0.02400 C15 C 0.8854(2) 0.1555(1) 0.5310(2) 1.000 4 e ? d Uani 0.0236(3) H17 H 0.9711 0.1495 0.5214 1.000 4 e ? calc Uiso 0.02800 C16 C 0.8360(2) 0.2155(1) 0.5321(2) 1.000 4 e ? d Uani 0.0247(4) H16 H 0.8888 0.2498 0.5254 1.000 4 e ? calc Uiso 0.03000 C17 C 0.7067(2) 0.2237(1) 0.5432(2) 1.000 4 e ? d Uani 0.0221(3) H15 H 0.6735 0.2639 0.5441 1.000 4 e ? calc Uiso 0.02700 C18 C 0.5225(2) 0.1947(1) 0.7837(2) 1.000 4 e ? d Uani 0.0189(3) H19A H 0.4741 0.1985 0.8517 1.000 4 e ? calc Uiso 0.02300 H19B H 0.5472 0.2363 0.7616 1.000 4 e ? calc Uiso 0.02300 C19 C 0.6437(2) 0.1568(1) 0.8282(1) 1.000 4 e ? d Uani 0.0168(3) C20 C 0.7632(2) 0.1854(1) 0.8718(2) 1.000 4 e ? d Uani 0.0212(3) H21 H 0.7703 0.2287 0.8727 1.000 4 e ? calc Uiso 0.02500 C21 C 0.8713(2) 0.1483(1) 0.9139(2) 1.000 4 e ? d Uani 0.0226(3) H22 H 0.9519 0.1663 0.9441 1.000 4 e ? calc Uiso 0.02700 C22 C 0.8573(2) 0.0840(1) 0.9104(2) 1.000 4 e ? d Uani 0.0215(3) H23 H 0.9282 0.0581 0.9374 1.000 4 e ? calc Uiso 0.02600 C23 C 0.7353(2) 0.0591(1) 0.8656(1) 1.000 4 e ? d Uani 0.0179(3) H24 H 0.7262 0.0160 0.8622 1.000 4 e ? calc Uiso 0.02100 N1 N 0.4548(1) -0.0390(1) 0.7437(1) 1.000 4 e ? d Uani 0.0142(2) N2 N 0.2925(1) 0.0556(1) 0.7944(1) 1.000 4 e ? d Uani 0.0154(2) N3 N 0.4377(1) 0.1660(1) 0.6730(1) 1.000 4 e ? d Uani 0.0157(2) N4 N 0.6292(1) 0.0945(1) 0.8267(1) 1.000 4 e ? d Uani 0.0159(2) O1 O 0.3102(1) 0.0386(1) 0.5168(1) 1.000 4 e ? d Uani 0.0184(2) O2 O 0.6023(1) 0.0621(0) 0.5653(1) 1.000 4 e ? d Uani 0.0164(2) O6 O 0.0770(2) 0.0575(1) 0.3028(4) 1.000 4 e ? d Uani 0.1328(17) Mn Mn 0.4588(0) 0.0602(0) 0.678() 1.000 4 e ? d Uani 0.01206(6) O3 O 0.1421(2) 0.1060(1) 0.1347(2) 1.000 4 e ? d Uani 0.0786(8) O4 O -0.0253(1) 0.1482(1) 0.2227(1) 1.000 4 e ? d Uani 0.0339(3) O5 O 0.1900(1) 0.1485(1) 0.3338(2) 1.000 4 e ? d Uani 0.0506(5) Cl Cl 0.0949(0) 0.115() 0.2472(0) 1.000 4 e ? d Uani 0.02196(9) 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 C1 0.0144(6) 0.0186(8) 0.0163(6) -0.0001(6) 0.0042(5) 0.0011(5) C2 0.0178(7) 0.0175(8) 0.0219(7) 0.0015(6) 0.0036(6) 0.0007(6) C3 0.0215(7) 0.0147(8) 0.0297(8) -0.0035(6) 0.0045(6) 0.0015(6) C4 0.0159(7) 0.0209(8) 0.0278(8) -0.0047(6) 0.0058(6) 0.0025(6) C5 0.0132(6) 0.0185(8) 0.0165(6) -0.0015(6) 0.0033(5) -0.0002(5) C6 0.0127(6) 0.0210(8) 0.0208(7) -0.0001(6) 0.0049(5) 0.0024(6) C7 0.0216(7) 0.0270(9) 0.0134(6) 0.0037(6) 0.0043(5) -0.0002(6) C8 0.0144(7) 0.0234(8) 0.0209(7) 0.0052(6) 0.0050(5) 0.0016(6) C9 0.0195(7) 0.0209(8) 0.0244(8) 0.0059(6) 0.0061(6) -0.0016(6) C10 0.0179(7) 0.0169(8) 0.0241(7) 0.0050(6) 0.0033(6) 0.0017(6) C11 0.0184(7) 0.0174(8) 0.0187(7) 0.0013(6) 0.0021(5) 0.0044(5) C12 0.0180(7) 0.0212(8) 0.0137(6) -0.0017(6) 0.0015(5) 0.0032(5) C13 0.0170(7) 0.0201(8) 0.0114(6) -0.0037(6) 0.0023(5) -0.0004(5) C14 0.0173(7) 0.0213(8) 0.0214(7) -0.0018(6) 0.0039(6) 0.0002(6) C15 0.0177(7) 0.0314(10) 0.0216(7) -0.0053(7) 0.0033(6) 0.0028(6) C16 0.0243(8) 0.0254(9) 0.0240(8) -0.0092(7) 0.0030(6) 0.0068(6) C17 0.0251(8) 0.0195(8) 0.0210(7) -0.0024(6) 0.0023(6) 0.0063(6) C18 0.0191(7) 0.0163(8) 0.0205(7) 0.0000(6) 0.0013(6) -0.0050(6) C19 0.0192(7) 0.0196(8) 0.0112(6) -0.0006(6) 0.0018(5) -0.0019(5) C20 0.0228(8) 0.0213(8) 0.0185(7) -0.0036(6) 0.0007(6) -0.0034(6) C21 0.0195(7) 0.0274(9) 0.0196(7) -0.0045(7) -0.0001(6) -0.0022(6) C22 0.0183(7) 0.0263(9) 0.0186(7) 0.0006(6) 0.0000(6) 0.0032(6) C23 0.0196(7) 0.0189(8) 0.0147(6) 0.0007(6) 0.0015(5) 0.0030(5) N1 0.0130(5) 0.0168(6) 0.0132(5) -0.0002(5) 0.0030(4) 0.0009(4) N2 0.0145(6) 0.0189(7) 0.0131(5) 0.0023(5) 0.0031(4) 0.0007(4) N3 0.0150(6) 0.0154(6) 0.0159(6) 0.0022(5) 0.0012(4) -0.0006(4) N4 0.0172(6) 0.0183(7) 0.0121(5) -0.0006(5) 0.0018(4) -0.0003(4) O1 0.0185(5) 0.0202(6) 0.0152(5) 0.0020(5) -0.0004(4) -0.0018(4) O2 0.0170(5) 0.0160(6) 0.0174(5) -0.0034(4) 0.0059(4) -0.0022(4) O6 0.0471(13) 0.0746(18) 0.265(5) -0.0049(12) -0.0023(19) 0.109(2) Mn 0.01262(10) 0.01275(12) 0.01102(10) -0.00024(8) 0.00271(7) -0.00004(7) O3 0.0294(9) 0.166(2) 0.0371(9) 0.0260(11) -0.0031(7) -0.0471(12) O4 0.0164(6) 0.0438(9) 0.0384(7) 0.0115(6) -0.0032(5) -0.0103(6) O5 0.0192(7) 0.0829(13) 0.0442(9) 0.0076(7) -0.0088(6) -0.0375(9) Cl 0.01336(16) 0.0238(2) 0.02715(19) 0.00285(14) -0.00047(13) 0.00015(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 N1 . . 1.344(2) no C1 C2 . . 1.387(2) no C1 H2 . . 0.9300 no C2 C3 . . 1.387(2) no C2 H3 . . 0.9300 no C3 C4 . . 1.382(2) no C3 H5 . . 0.9300 no C4 C5 . . 1.386(2) no C4 H4A . . 0.9300 no C5 N1 . . 1.3468(19) no C5 C6 . . 1.507(2) no C6 N2 . . 1.474(2) no C6 H7A . . 0.9700 no C6 H7B . . 0.9700 no C7 N2 . . 1.4795(19) no C7 H8A . . 0.9600 no C7 H8B . . 0.9600 no C7 H8C . . 0.9600 no C8 N2 . . 1.483(2) no C8 C9 . . 1.520(2) no C8 H9A . . 0.9700 no C8 H9B . . 0.9700 no C9 C10 . . 1.527(2) no C9 H10A . . 0.9700 no C9 H10B . . 0.9700 no C10 N3 . . 1.491(2) no C10 H11A . . 0.9700 no C10 H11B . . 0.9700 no C11 N3 . . 1.502(2) no C11 C12 . . 1.504(2) no C11 H14A . . 0.9700 no C11 H14B . . 0.9700 no C12 C17 . . 1.395(2) no C12 C13 . . 1.414(2) no C13 O2 . . 1.3349(19) no C13 C14 . . 1.410(2) no C14 C15 . . 1.383(2) no C14 H18 . . 0.9300 no C15 C16 . . 1.387(3) no C15 H17 . . 0.9300 no C16 C17 . . 1.390(2) no C16 H16 . . 0.9300 no C17 H15 . . 0.9300 no C18 N3 . . 1.486(2) no C18 C19 . . 1.507(2) no C18 H19A . . 0.9700 no C18 H19B . . 0.9700 no C19 N4 . . 1.342(2) no C19 C20 . . 1.394(2) no C20 C21 . . 1.390(2) no C20 H21 . . 0.9300 no C21 C22 . . 1.386(3) no C21 H22 . . 0.9300 no C22 C23 . . 1.386(2) no C22 H23 . . 0.9300 no C23 N4 . . 1.346(2) no C23 H24 . . 0.9300 no N1 Mn . . 2.2456(13) no N2 Mn . . 2.3272(13) no N3 Mn . . 2.2783(14) no N4 Mn . . 2.2933(13) no O1 Mn . . 2.1632(11) no O1 H1O . . 0.93(2) no O1 H2O . . 0.87(2) no O2 Mn . . 2.0987(11) no O6 Cl . . 1.400(2) no O3 Cl . . 1.4079(18) no O4 Cl . . 1.4257(13) no O5 Cl . . 1.4284(15) no 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 C1 C2 . . . 123.11(14) no N1 C1 H2 . . . 118.40 no C2 C1 H2 . . . 118.40 no C1 C2 C3 . . . 117.93(15) no C1 C2 H3 . . . 121.00 no C3 C2 H3 . . . 121.00 no C4 C3 C2 . . . 119.60(16) no C4 C3 H5 . . . 120.20 no C2 C3 H5 . . . 120.20 no C3 C4 C5 . . . 118.99(15) no C3 C4 H4A . . . 120.50 no C5 C4 H4A . . . 120.50 no N1 C5 C4 . . . 122.07(15) no N1 C5 C6 . . . 116.66(14) no C4 C5 C6 . . . 121.22(14) no N2 C6 C5 . . . 112.14(12) no N2 C6 H7A . . . 109.20 no C5 C6 H7A . . . 109.20 no N2 C6 H7B . . . 109.20 no C5 C6 H7B . . . 109.20 no H7A C6 H7B . . . 107.90 no N2 C7 H8A . . . 109.50 no N2 C7 H8B . . . 109.50 no H8A C7 H8B . . . 109.50 no N2 C7 H8C . . . 109.50 no H8A C7 H8C . . . 109.50 no H8B C7 H8C . . . 109.50 no N2 C8 C9 . . . 114.77(13) no N2 C8 H9A . . . 108.60 no C9 C8 H9A . . . 108.60 no N2 C8 H9B . . . 108.60 no C9 C8 H9B . . . 108.60 no H9A C8 H9B . . . 107.60 no C8 C9 C10 . . . 116.10(14) no C8 C9 H10A . . . 108.30 no C10 C9 H10A . . . 108.30 no C8 C9 H10B . . . 108.30 no C10 C9 H10B . . . 108.30 no H10A C9 H10B . . . 107.40 no N3 C10 C9 . . . 116.36(13) no N3 C10 H11A . . . 108.20 no C9 C10 H11A . . . 108.20 no N3 C10 H11B . . . 108.20 no C9 C10 H11B . . . 108.20 no H11A C10 H11B . . . 107.40 no N3 C11 C12 . . . 115.87(12) no N3 C11 H14A . . . 108.30 no C12 C11 H14A . . . 108.30 no N3 C11 H14B . . . 108.30 no C12 C11 H14B . . . 108.30 no H14A C11 H14B . . . 107.40 no C17 C12 C13 . . . 119.45(15) no C17 C12 C11 . . . 119.14(15) no C13 C12 C11 . . . 121.30(14) no O2 C13 C14 . . . 120.57(15) no O2 C13 C12 . . . 121.09(14) no C14 C13 C12 . . . 118.35(14) no C15 C14 C13 . . . 120.93(16) no C15 C14 H18 . . . 119.50 no C13 C14 H18 . . . 119.50 no C14 C15 C16 . . . 120.65(16) no C14 C15 H17 . . . 119.70 no C16 C15 H17 . . . 119.70 no C15 C16 C17 . . . 119.17(16) no C15 C16 H16 . . . 120.40 no C17 C16 H16 . . . 120.40 no C16 C17 C12 . . . 121.41(17) no C16 C17 H15 . . . 119.30 no C12 C17 H15 . . . 119.30 no N3 C18 C19 . . . 112.22(13) no N3 C18 H19A . . . 109.20 no C19 C18 H19A . . . 109.20 no N3 C18 H19B . . . 109.20 no C19 C18 H19B . . . 109.20 no H19A C18 H19B . . . 107.90 no N4 C19 C20 . . . 122.24(15) no N4 C19 C18 . . . 116.45(14) no C20 C19 C18 . . . 121.29(15) no C21 C20 C19 . . . 118.93(16) no C21 C20 H21 . . . 120.50 no C19 C20 H21 . . . 120.50 no C22 C21 C20 . . . 118.97(15) no C22 C21 H22 . . . 120.50 no C20 C21 H22 . . . 120.50 no C21 C22 C23 . . . 118.60(16) no C21 C22 H23 . . . 120.70 no C23 C22 H23 . . . 120.70 no N4 C23 C22 . . . 123.02(16) no N4 C23 H24 . . . 118.50 no C22 C23 H24 . . . 118.50 no C1 N1 C5 . . . 118.28(14) no C1 N1 Mn . . . 126.14(10) no C5 N1 Mn . . . 115.51(10) no C6 N2 C7 . . . 109.01(12) no C6 N2 C8 . . . 107.80(12) no C7 N2 C8 . . . 110.51(12) no C6 N2 Mn . . . 105.34(9) no C7 N2 Mn . . . 110.39(10) no C8 N2 Mn . . . 113.55(9) no C18 N3 C10 . . . 110.38(12) no C18 N3 C11 . . . 109.98(13) no C10 N3 C11 . . . 105.99(12) no C18 N3 Mn . . . 110.55(9) no C10 N3 Mn . . . 115.94(10) no C11 N3 Mn . . . 103.59(9) no C19 N4 C23 . . . 118.20(14) no C19 N4 Mn . . . 113.48(10) no C23 N4 Mn . . . 121.89(11) no Mn O1 H1O . . . 108.4(17) no Mn O1 H2O . . . 135.9(19) no H1O O1 H2O . . . 112.(2) no C13 O2 Mn . . . 123.75(10) no O2 Mn O1 . . . 91.17(4) no O2 Mn N1 . . . 104.99(4) no O1 Mn N1 . . . 89.99(5) no O2 Mn N3 . . . 92.49(5) no O1 Mn N3 . . . 98.19(5) no N1 Mn N3 . . . 160.58(5) no O2 Mn N4 . . . 81.66(4) no O1 Mn N4 . . . 170.43(5) no N1 Mn N4 . . . 97.96(5) no N3 Mn N4 . . . 75.92(5) no O2 Mn N2 . . . 177.03(4) no O1 Mn N2 . . . 85.96(5) no N1 Mn N2 . . . 74.28(5) no N3 Mn N2 . . . 88.68(5) no N4 Mn N2 . . . 101.28(5) no O6 Cl O3 . . . 110.2(2) no O6 Cl O4 . . . 109.76(13) no O3 Cl O4 . . . 110.09(11) no O6 Cl O5 . . . 106.98(19) no O3 Cl O5 . . . 108.92(12) no O4 Cl O5 . . . 110.84(9) no 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_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N1 C1 C2 C3 . . . . 0.0(2) no C1 C2 C3 C4 . . . . -0.1(2) no C2 C3 C4 C5 . . . . 0.8(3) no C3 C4 C5 N1 . . . . -1.5(2) no C3 C4 C5 C6 . . . . 175.82(15) no N1 C5 C6 N2 . . . . -31.67(19) no C4 C5 C6 N2 . . . . 150.91(15) no N2 C8 C9 C10 . . . . 73.16(18) no C8 C9 C10 N3 . . . . -69.28(19) no N3 C11 C12 C17 . . . . -116.54(16) no N3 C11 C12 C13 . . . . 67.30(19) no C17 C12 C13 O2 . . . . 179.16(14) no C11 C12 C13 O2 . . . . -4.7(2) no C17 C12 C13 C14 . . . . -0.5(2) no C11 C12 C13 C14 . . . . 175.62(14) no O2 C13 C14 C15 . . . . 179.12(14) no C12 C13 C14 C15 . . . . -1.2(2) no C13 C14 C15 C16 . . . . 2.3(2) no C14 C15 C16 C17 . . . . -1.6(3) no C15 C16 C17 C12 . . . . -0.1(3) no C13 C12 C17 C16 . . . . 1.2(2) no C11 C12 C17 C16 . . . . -175.07(15) no N3 C18 C19 N4 . . . . -39.70(19) no N3 C18 C19 C20 . . . . 142.06(15) no N4 C19 C20 C21 . . . . 0.7(2) no C18 C19 C20 C21 . . . . 178.84(15) no C19 C20 C21 C22 . . . . 0.5(2) no C20 C21 C22 C23 . . . . -0.4(2) no C21 C22 C23 N4 . . . . -0.8(2) no C2 C1 N1 C5 . . . . -0.6(2) no C2 C1 N1 Mn . . . . -177.46(11) no C4 C5 N1 C1 . . . . 1.3(2) no C6 C5 N1 C1 . . . . -176.07(13) no C4 C5 N1 Mn . . . . 178.53(12) no C6 C5 N1 Mn . . . . 1.13(17) no C5 C6 N2 C7 . . . . -75.53(15) no C5 C6 N2 C8 . . . . 164.48(12) no C5 C6 N2 Mn . . . . 42.94(13) no C9 C8 N2 C6 . . . . -177.23(13) no C9 C8 N2 C7 . . . . 63.74(17) no C9 C8 N2 Mn . . . . -60.94(15) no C19 C18 N3 C10 . . . . 159.90(13) no C19 C18 N3 C11 . . . . -83.49(16) no C19 C18 N3 Mn . . . . 30.29(15) no C9 C10 N3 C18 . . . . -71.34(18) no C9 C10 N3 C11 . . . . 169.60(14) no C9 C10 N3 Mn . . . . 55.32(16) no C12 C11 N3 C18 . . . . 52.11(18) no C12 C11 N3 C10 . . . . 171.44(14) no C12 C11 N3 Mn . . . . -66.06(15) no C20 C19 N4 C23 . . . . -1.9(2) no C18 C19 N4 C23 . . . . 179.86(13) no C20 C19 N4 Mn . . . . -154.35(12) no C18 C19 N4 Mn . . . . 27.43(16) no C22 C23 N4 C19 . . . . 2.0(2) no C22 C23 N4 Mn . . . . 152.00(13) no C14 C13 O2 Mn . . . . 143.05(12) no C12 C13 O2 Mn . . . . -36.64(18) no C13 O2 Mn O1 . . . . 121.30(12) no C13 O2 Mn N1 . . . . -148.40(11) no C13 O2 Mn N3 . . . . 23.04(12) no C13 O2 Mn N4 . . . . -52.34(12) no C1 N1 Mn O2 . . . . 17.33(13) no C5 N1 Mn O2 . . . . -159.61(10) no C1 N1 Mn O1 . . . . 108.54(12) no C5 N1 Mn O1 . . . . -68.40(11) no C1 N1 Mn N3 . . . . -136.13(14) no C5 N1 Mn N3 . . . . 46.93(19) no C1 N1 Mn N4 . . . . -66.11(12) no C5 N1 Mn N4 . . . . 116.95(11) no C1 N1 Mn N2 . . . . -165.65(13) no C5 N1 Mn N2 . . . . 17.4(1) no C18 N3 Mn O2 . . . . -93.65(10) no C10 N3 Mn O2 . . . . 139.77(10) no C11 N3 Mn O2 . . . . 24.12(9) no C18 N3 Mn O1 . . . . 174.8(1) no C10 N3 Mn O1 . . . . 48.22(11) no C11 N3 Mn O1 . . . . -67.42(9) no C18 N3 Mn N1 . . . . 60.75(18) no C10 N3 Mn N1 . . . . -65.83(18) no C11 N3 Mn N1 . . . . 178.53(12) no C18 N3 Mn N4 . . . . -12.9(1) no C10 N3 Mn N4 . . . . -139.48(11) no C11 N3 Mn N4 . . . . 104.88(9) no C18 N3 Mn N2 . . . . 89.08(10) no C10 N3 Mn N2 . . . . -37.5(1) no C11 N3 Mn N2 . . . . -153.15(9) no C19 N4 Mn O2 . . . . 87.15(11) no C23 N4 Mn O2 . . . . -64.14(12) no C19 N4 Mn N1 . . . . -168.76(11) no C23 N4 Mn N1 . . . . 39.95(12) no C19 N4 Mn N3 . . . . -7.55(10) no C23 N4 Mn N3 . . . . -158.85(13) no C19 N4 Mn N2 . . . . -93.30(11) no C23 N4 Mn N2 . . . . 115.41(12) no C6 N2 Mn O1 . . . . 59.53(9) no C7 N2 Mn O1 . . . . 177.06(11) no C8 N2 Mn O1 . . . . -58.20(11) no C6 N2 Mn N1 . . . . -31.60(9) no C7 N2 Mn N1 . . . . 85.94(11) no C8 N2 Mn N1 . . . . -149.33(11) no C6 N2 Mn N3 . . . . 157.84(9) no C7 N2 Mn N3 . . . . -84.63(11) no C8 N2 Mn N3 . . . . 40.11(11) no C6 N2 Mn N4 . . . . -126.80(9) no C7 N2 Mn N4 . . . . -9.26(11) no C8 N2 Mn N4 . . . . 115.47(10) no