data_3a _audit_creation_method 'Created with CONVERT.DLL (www.crystalimpact.com)' _audit_creation_date 2023-09-16 _audit_update_record 2023-09-16 _chemical_formula_sum 'C47 H49 B2 N3' _chemical_formula_weight 677.510 _refine_ls_R_factor_all 0.110 _cell_length_a 9.9515(7) _cell_length_b 12.8852(8) _cell_length_c 14.9575(11) _cell_angle_alpha 90.000 _cell_angle_beta 101.502(2) _cell_angle_gamma 90.000 _cell_volume 1879.4(2) _cell_formula_units_Z 2 _symmetry_cell_setting monoclinic _symmetry_int_tables_number 11 _symmetry_space_group_name_H-M 'P 1 21/m 1' _symmetry_space_group_name_Hall '-P_2yb' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z 3 -x,-y,-z 4 x,1/2-y,z loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond B ? ? N ? ? C ? ? H ? ? 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 _atom_site_disorder_assembly _atom_site_disorder_group B1 B 0.8564(4) 0.2500 0.6409(3) 1.000 2 e ? d Uani 0.0270(9) ? ? N2 N 0.9795(2) 0.2500 0.8166(2) 1.000 2 e ? d Uani 0.0234(6) ? ? N3 N 0.7578(2) 0.2500 0.7883(2) 1.000 2 e ? d Uani 0.0219(6) ? ? C2 C 0.8508(2) 0.0535(2) 0.6321(2) 1.000 4 f ? d Uani 0.0342(6) ? ? H2A H 0.8599 0.0527 0.6965 0.500 4 f ? calc Uiso 0.04100 A 1 H2B H 0.8632 0.0487 0.6966 0.500 4 f ? calc Uiso 0.04100 B 2 C3 C 0.8410(2) -0.0364(2) 0.5847(2) 1.000 4 f ? d Uani 0.0379(6) ? ? H3 H 0.8460 -0.1010 0.6157 1.000 4 f ? calc Uiso 0.04500 ? ? C4 C 0.8231(2) -0.0334(2) 0.4882(2) 1.000 4 f ? d Uani 0.0384(6) ? ? H4 H 0.8157 -0.0962 0.4543 1.000 4 f ? calc Uiso 0.04600 ? ? C5 C 0.8167(2) 0.0594(2) 0.4445(2) 1.000 4 f ? d Uani 0.0331(6) ? ? H5 H 0.8039 0.0607 0.3798 1.000 4 f ? calc Uiso 0.04000 ? ? C6 C 0.8286(2) 0.1547(2) 0.4933(2) 1.000 4 f ? d Uani 0.0286(5) ? ? C7 C 0.8208(3) 0.2500 0.4489(2) 1.000 2 e ? d Uani 0.0302(8) ? ? H7 H 0.8096 0.2500 0.3843 1.000 2 e ? calc Uiso 0.03600 ? ? C17 C 0.8683(3) 0.2500 0.7481(2) 1.000 2 e ? d Uani 0.0246(7) ? ? C18 C 0.9381(3) 0.2500 0.9004(2) 1.000 2 e ? d Uani 0.0219(7) ? ? C19 C 1.0366(3) 0.2500 0.9887(2) 1.000 2 e ? d Uani 0.0314(8) ? ? H19A H 1.0982 0.1903 0.9914 0.500 4 f ? calc Uiso 0.04700 C -1 H19B H 0.9864 0.2455 1.0387 0.500 4 f ? calc Uiso 0.04700 C -1 H19C H 1.0904 0.3142 0.9947 0.500 4 f ? calc Uiso 0.04700 C -1 C20 C 0.7986(3) 0.2500 0.8826(2) 1.000 2 e ? d Uani 0.0218(7) ? ? C21 C 0.7027(3) 0.2500 0.9472(2) 1.000 2 e ? d Uani 0.0283(8) ? ? H21A H 0.6353 0.3058 0.9309 0.500 4 f ? calc Uiso 0.04300 D -1 H21B H 0.7544 0.2612 1.0094 0.500 4 f ? calc Uiso 0.04300 D -1 H21C H 0.6552 0.1831 0.9440 0.500 4 f ? calc Uiso 0.04300 D -1 C22 C 1.1256(3) 0.2500 0.8082(2) 1.000 2 e ? d Uani 0.0291(8) ? ? H22 H 1.1661 0.2500 0.8750 1.000 2 e ? calc Uiso 0.03500 E 2 C24 C 0.6169(3) 0.2500 0.7332(2) 1.000 2 e ? d Uani 0.0313(8) ? ? H24 H 0.6259 0.2500 0.6678 1.000 2 e ? calc Uiso 0.03800 ? ? C25 C 0.5417(3) 0.1515(2) 0.7479(2) 1.000 4 f ? d Uani 0.0516(8) ? ? H25A H 0.6016 0.0917 0.7455 1.000 4 f ? calc Uiso 0.07700 ? ? H25B H 0.4592 0.1450 0.7000 1.000 4 f ? calc Uiso 0.07700 ? ? H25C H 0.5156 0.1541 0.8076 1.000 4 f ? calc Uiso 0.07700 ? ? C1 C 0.848(6) 0.146(4) 0.586(3) 0.500 4 f ? d Uani 0.025(4) F 1 N1 N 0.844(5) 0.158(4) 0.592(2) 0.500 4 f ? d Uani 0.025(4) F 2 C23A C 1.1624(7) 0.1365(5) 0.7891(5) 0.500 4 f ? d Uani 0.0450(18) F 2 H23A H 1.1411 0.0912 0.8370 0.500 4 f ? calc Uiso 0.06800 F 2 H23B H 1.2604 0.1317 0.7882 0.500 4 f ? calc Uiso 0.06800 F 2 H23C H 1.1089 0.1146 0.7298 0.500 4 f ? calc Uiso 0.06800 F 2 C23 C 1.1559(7) 0.1755(6) 0.7389(5) 0.500 4 f ? d Uani 0.057(2) F -1 H23D H 1.1220 0.1065 0.7508 0.500 4 f ? calc Uiso 0.08600 F -1 H23E H 1.2552 0.1723 0.7423 0.500 4 f ? calc Uiso 0.08600 F -1 H23F H 1.1106 0.1985 0.6779 0.500 4 f ? calc Uiso 0.08600 F -1 C26 C 0.6334(2) 0.6509(2) 0.8574(1) 1.000 4 f ? d Uani 0.0235(5) ? ? C27 C 0.6051(2) 0.6124(2) 0.9397(2) 1.000 4 f ? d Uani 0.0322(6) ? ? H27 H 0.5277 0.6388 0.9605 1.000 4 f ? calc Uiso 0.03900 ? ? C28 C 0.6853(2) 0.5377(2) 0.9918(2) 1.000 4 f ? d Uani 0.0405(7) ? ? H28 H 0.6618 0.5137 1.0467 1.000 4 f ? calc Uiso 0.04900 ? ? C29 C 0.7986(2) 0.4982(2) 0.9641(2) 1.000 4 f ? d Uani 0.0369(6) ? ? H29 H 0.8546 0.4480 1.0003 1.000 4 f ? calc Uiso 0.04400 ? ? C30 C 0.8302(2) 0.5323(2) 0.8834(2) 1.000 4 f ? d Uani 0.0324(6) ? ? H30 H 0.9075 0.5047 0.8631 1.000 4 f ? calc Uiso 0.03900 ? ? C31 C 0.7488(2) 0.6069(2) 0.8316(2) 1.000 4 f ? d Uani 0.0263(5) ? ? H31 H 0.7725 0.6293 0.7762 1.000 4 f ? calc Uiso 0.03200 ? ? C32 C 0.3862(3) 0.7500 0.8100(2) 1.000 2 e ? d Uani 0.0226(7) ? ? C33 C 0.3098(2) 0.6582(2) 0.8060(1) 1.000 4 f ? d Uani 0.0255(5) ? ? H33 H 0.3564 0.5937 0.8080 1.000 4 f ? calc Uiso 0.03100 ? ? C34 C 0.1684(2) 0.6580(2) 0.7993(2) 1.000 4 f ? d Uani 0.0306(5) ? ? H34 H 0.1208 0.5938 0.7970 1.000 4 f ? calc Uiso 0.03700 ? ? C35 C 0.0967(3) 0.7500 0.7960(2) 1.000 2 e ? d Uani 0.0300(8) ? ? H35 H 0.0001 0.7500 0.7915 1.000 2 e ? calc Uiso 0.03600 ? ? C36 C 0.5479(3) 0.7500 0.6953(2) 1.000 2 e ? d Uani 0.0246(7) ? ? C37 C 0.5421(2) 0.6589(2) 0.6445(2) 1.000 4 f ? d Uani 0.0371(6) ? ? H37 H 0.5413 0.5944 0.6751 1.000 4 f ? calc Uiso 0.04500 ? ? C38 C 0.5374(3) 0.6583(3) 0.5512(2) 1.000 4 f ? d Uani 0.0571(9) ? ? H38 H 0.5336 0.5942 0.5194 1.000 4 f ? calc Uiso 0.06900 ? ? C39 C 0.5381(4) 0.7500 0.5047(3) 1.000 2 e ? d Uani 0.0654(16) ? ? H39 H 0.5391 0.7500 0.4414 1.000 2 e ? calc Uiso 0.07800 ? ? B2 B 0.5499(4) 0.7500 0.8047(2) 1.000 2 e ? d Uani 0.0219(8) ? ? 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 B1 0.0146(18) 0.041(2) 0.027(2) 0.00000 0.0077(15) 0.00000 N2 0.0171(13) 0.0319(15) 0.0222(14) 0.00000 0.0061(11) 0.00000 N3 0.0146(13) 0.0314(15) 0.0209(14) 0.00000 0.0062(11) 0.00000 C2 0.0282(13) 0.0479(17) 0.0293(14) -0.0082(12) 0.0120(11) -0.0010(12) C3 0.0366(15) 0.0432(16) 0.0361(15) -0.0078(12) 0.0129(12) 0.0007(12) C4 0.0344(14) 0.0452(16) 0.0382(16) -0.0085(12) 0.0138(12) -0.0091(13) C5 0.0275(13) 0.0493(17) 0.0240(13) -0.0046(12) 0.0084(10) -0.0084(11) C6 0.0173(11) 0.0461(15) 0.0241(13) -0.0012(11) 0.0081(9) -0.0015(11) C7 0.0231(18) 0.047(2) 0.0209(18) 0.00000 0.0062(14) 0.00000 C17 0.0186(16) 0.0315(18) 0.0251(18) 0.00000 0.0076(14) 0.00000 C18 0.0187(16) 0.0243(17) 0.0233(17) 0.00000 0.0058(13) 0.00000 C19 0.0292(19) 0.040(2) 0.0253(18) 0.00000 0.0056(15) 0.00000 C20 0.0219(16) 0.0226(17) 0.0220(17) 0.00000 0.0072(13) 0.00000 C21 0.0234(17) 0.038(2) 0.0257(18) 0.00000 0.0102(14) 0.00000 C22 0.0159(16) 0.042(2) 0.0307(19) 0.00000 0.0091(14) 0.00000 C24 0.0159(16) 0.053(2) 0.0249(18) 0.00000 0.0045(14) 0.00000 C25 0.0262(14) 0.063(2) 0.0626(19) -0.0125(14) 0.0012(13) -0.0058(16) C1 0.021(2) 0.035(9) 0.022(3) -0.001(5) 0.010(3) -0.004(5) N1 0.021(2) 0.035(9) 0.022(3) -0.001(5) 0.010(3) -0.004(5) C23A 0.026(3) 0.049(4) 0.063(5) 0.006(3) 0.016(3) -0.001(3) C23 0.021(3) 0.067(6) 0.088(6) -0.002(3) 0.022(4) -0.035(4) C26 0.0199(11) 0.0228(11) 0.0279(12) -0.004(1) 0.0048(9) -0.0012(10) C27 0.0215(12) 0.0382(14) 0.0380(14) 0.0026(11) 0.0089(10) 0.0120(12) C28 0.0280(14) 0.0489(16) 0.0440(16) -0.0026(12) 0.0056(12) 0.0217(13) C29 0.0260(13) 0.0292(14) 0.0516(16) -0.0002(11) -0.0014(12) 0.0132(12) C30 0.0219(12) 0.0278(13) 0.0454(15) 0.0014(10) 0.0016(11) -0.0068(11) C31 0.0243(12) 0.0247(12) 0.0293(13) -0.0012(10) 0.0037(10) -0.0029(10) C32 0.0199(16) 0.0292(18) 0.0195(17) 0.00000 0.0056(13) 0.00000 C33 0.0233(11) 0.0290(12) 0.0247(12) -0.0004(10) 0.0061(9) 0.0033(10) C34 0.0251(12) 0.0396(14) 0.0277(13) -0.0084(11) 0.0066(10) 0.0016(11) C35 0.0189(17) 0.048(2) 0.0241(18) 0.00000 0.0070(14) 0.00000 C36 0.0146(15) 0.0327(19) 0.0273(18) 0.00000 0.0058(13) 0.00000 C37 0.0261(13) 0.0498(16) 0.0331(14) 0.0074(13) 0.0005(11) -0.0097(13) C38 0.0281(15) 0.108(3) 0.0310(16) 0.0168(17) -0.0038(12) -0.0278(17) C39 0.023(2) 0.151(5) 0.022(2) 0.00000 0.0043(17) 0.00000 B2 0.0202(18) 0.0249(19) 0.0224(19) 0.00000 0.0084(15) 0.00000 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 B1 N1 . 4 1.38(5) no B1 N1 . . 1.38(5) no B1 C1 . 4 1.56(7) no B1 C1 . . 1.56(7) no B1 C17 . . 1.584(5) no N2 C17 . . 1.351(4) no N2 C18 . . 1.395(4) no N2 C22 . . 1.485(4) no N3 C17 . . 1.355(4) no N3 C20 . . 1.387(4) no N3 C24 . . 1.478(4) no C2 C3 . . 1.352(3) no C2 C1 . . 1.37(3) no C2 N1 . . 1.47(3) no C2 H2A . . 0.9500 no C2 H2B . . 0.9500 no C3 C4 . . 1.419(3) no C3 H3 . . 0.9500 no C4 C5 . . 1.359(3) no C4 H4 . . 0.9500 no C5 C6 . . 1.422(3) no C5 H5 . . 0.9500 no C6 C1 . . 1.37(3) no C6 C7 . . 1.391(3) no C6 N1 . . 1.46(3) no C7 H7 . . 0.9500 no C18 C20 . . 1.361(4) no C18 C19 . . 1.480(4) no C19 H19A . . 0.9800 no C19 H19B . . 0.9800 no C19 H19C . . 0.9800 no C20 C21 . . 1.488(4) no C21 H21A . . 0.9800 no C21 H21B . . 0.9800 no C21 H21C . . 0.9800 no C22 C23 . . 1.488(7) no C22 C23A . 4 1.548(7) no C22 C23A . . 1.548(7) no C22 H22 . . 1.0000 no C24 C25 . . 1.511(3) no C24 C25 . 4 1.511(3) no C24 H24 . . 1.0000 no C25 H25A . . 0.9800 no C25 H25B . . 0.9800 no C25 H25C . . 0.9800 no C23A H23A . . 0.9800 no C23A H23B . . 0.9800 no C23A H23C . . 0.9800 no C23 H23D . . 0.9800 no C23 H23E . . 0.9800 no C23 H23F . . 0.9800 no C26 C31 . . 1.402(3) no C26 C27 . . 1.405(3) no C26 B2 . . 1.638(3) no C27 C28 . . 1.387(3) no C27 H27 . . 0.9500 no C28 C29 . . 1.373(3) no C28 H28 . . 0.9500 no C29 C30 . . 1.379(3) no C29 H29 . . 0.9500 no C30 C31 . . 1.389(3) no C30 H30 . . 0.9500 no C31 H31 . . 0.9500 no C32 C33 . 4_565 1.400(3) no C32 C33 . . 1.400(3) no C32 B2 . . 1.647(4) no C33 C34 . . 1.390(3) no C33 H33 . . 0.9500 no C34 C35 . . 1.380(3) no C34 H34 . . 0.9500 no C35 H35 . . 0.9500 no C36 C37 . . 1.393(3) no C36 C37 . 4_565 1.393(3) no C36 B2 . . 1.633(5) no C37 C38 . . 1.386(4) no C37 H37 . . 0.9500 no C38 C39 . . 1.372(4) no C38 H38 . . 0.9500 no C39 H39 . . 0.9500 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 B1 N1 4 . . 118.0(7) no C1 B1 C1 4 . . 118.1(7) no N1 B1 C17 4 . . 120.8(4) no N1 B1 C17 . . . 120.8(4) no C1 B1 C17 4 . . 120.9(4) no C1 B1 C17 . . . 120.9(4) no C17 N2 C18 . . . 109.7(2) no C17 N2 C22 . . . 127.2(3) no C18 N2 C22 . . . 123.1(2) no C17 N3 C20 . . . 110.7(2) no C17 N3 C24 . . . 121.0(2) no C20 N3 C24 . . . 128.3(2) no C3 C2 C1 . . . 119.(2) no C3 C2 N1 . . . 125.6(18) no C3 C2 H2A . . . 120.30 no C1 C2 H2A . . . 120.30 no C3 C2 H2B . . . 117.20 no N1 C2 H2B . . . 117.20 no C2 C3 C4 . . . 119.4(2) no C2 C3 H3 . . . 120.30 no C4 C3 H3 . . . 120.30 no C5 C4 C3 . . . 119.8(2) no C5 C4 H4 . . . 120.10 no C3 C4 H4 . . . 120.10 no C4 C5 C6 . . . 121.5(2) no C4 C5 H5 . . . 119.30 no C6 C5 H5 . . . 119.30 no C1 C6 C7 . . . 123.(3) no C1 C6 C5 . . . 116.(3) no C7 C6 C5 . . . 121.7(2) no C7 C6 N1 . . . 116.3(18) no C5 C6 N1 . . . 121.9(18) no C6 C7 C6 4 . . 123.9(3) no C6 C7 H7 4 . . 118.00 no C6 C7 H7 . . . 118.00 no N2 C17 N3 . . . 106.1(3) no N2 C17 B1 . . . 130.7(3) no N3 C17 B1 . . . 123.1(3) no C20 C18 N2 . . . 107.2(3) no C20 C18 C19 . . . 130.0(3) no N2 C18 C19 . . . 122.7(3) no C18 C19 H19A . . . 109.50 no C18 C19 H19B . . . 109.50 no H19A C19 H19B . . . 109.50 no C18 C19 H19C . . . 109.50 no H19A C19 H19C . . . 109.50 no H19B C19 H19C . . . 109.50 no C18 C20 N3 . . . 106.2(3) no C18 C20 C21 . . . 129.4(3) no N3 C20 C21 . . . 124.4(3) no C20 C21 H21A . . . 109.50 no C20 C21 H21B . . . 109.50 no H21A C21 H21B . . . 109.50 no C20 C21 H21C . . . 109.50 no H21A C21 H21C . . . 109.50 no H21B C21 H21C . . . 109.50 no N2 C22 C23 . . . 113.4(3) no N2 C22 C23A . . 4 106.7(3) no C23 C22 C23A . . 4 113.1(5) no N2 C22 C23A . . . 106.7(3) no C23A C22 C23A 4 . . 141.8(5) no N2 C22 H22 . . . 97.00 no C23A C22 H22 4 . . 97.00 no C23A C22 H22 . . . 97.00 no N3 C24 C25 . . . 111.19(18) no N3 C24 C25 . . 4 111.19(18) no C25 C24 C25 . . 4 114.2(3) no N3 C24 H24 . . . 106.60 no C25 C24 H24 . . . 106.60 no C25 C24 H24 4 . . 106.60 no C24 C25 H25A . . . 109.50 no C24 C25 H25B . . . 109.50 no H25A C25 H25B . . . 109.50 no C24 C25 H25C . . . 109.50 no H25A C25 H25C . . . 109.50 no H25B C25 H25C . . . 109.50 no C6 C1 C2 . . . 124.(5) no C6 C1 B1 . . . 116.(3) no C2 C1 B1 . . . 119.(3) no B1 N1 C6 . . . 122.6(18) no B1 N1 C2 . . . 125.6(19) no C6 N1 C2 . . . 112.(3) no C22 C23A H23A . . . 109.50 no C22 C23A H23B . . . 109.50 no H23A C23A H23B . . . 109.50 no C22 C23A H23C . . . 109.50 no H23A C23A H23C . . . 109.50 no H23B C23A H23C . . . 109.50 no C22 C23 H23D . . . 109.50 no C22 C23 H23E . . . 109.50 no H23D C23 H23E . . . 109.50 no C22 C23 H23F . . . 109.50 no H23D C23 H23F . . . 109.50 no H23E C23 H23F . . . 109.50 no C31 C26 C27 . . . 114.6(2) no C31 C26 B2 . . . 123.2(2) no C27 C26 B2 . . . 121.7(2) no C28 C27 C26 . . . 122.9(2) no C28 C27 H27 . . . 118.50 no C26 C27 H27 . . . 118.50 no C29 C28 C27 . . . 120.2(2) no C29 C28 H28 . . . 119.90 no C27 C28 H28 . . . 119.90 no C28 C29 C30 . . . 119.3(2) no C28 C29 H29 . . . 120.40 no C30 C29 H29 . . . 120.40 no C29 C30 C31 . . . 119.9(2) no C29 C30 H30 . . . 120.00 no C31 C30 H30 . . . 120.00 no C30 C31 C26 . . . 123.0(2) no C30 C31 H31 . . . 118.50 no C26 C31 H31 . . . 118.50 no C33 C32 C33 4_565 . . 115.2(3) no C33 C32 B2 4_565 . . 122.12(14) no C33 C32 B2 . . . 122.12(14) no C34 C33 C32 . . . 122.5(2) no C34 C33 H33 . . . 118.70 no C32 C33 H33 . . . 118.70 no C35 C34 C33 . . . 120.6(2) no C35 C34 H34 . . . 119.70 no C33 C34 H34 . . . 119.70 no C34 C35 C34 . . 4_565 118.5(3) no C34 C35 H35 . . . 120.80 no C34 C35 H35 4_565 . . 120.80 no C37 C36 C37 . . 4_565 114.8(3) no C37 C36 B2 . . . 122.53(16) no C37 C36 B2 4_565 . . 122.53(16) no C38 C37 C36 . . . 122.9(3) no C38 C37 H37 . . . 118.60 no C36 C37 H37 . . . 118.60 no C39 C38 C37 . . . 120.1(3) no C39 C38 H38 . . . 119.90 no C37 C38 H38 . . . 119.90 no C38 C39 C38 . . 4_565 119.0(4) no C38 C39 H39 . . . 120.50 no C38 C39 H39 4_565 . . 120.50 no C36 B2 C26 . . 4_565 112.73(17) no C36 B2 C26 . . . 112.73(17) no C26 B2 C26 4_565 . . 102.5(2) no C36 B2 C32 . . . 103.5(2) no C26 B2 C32 4_565 . . 112.86(17) no C26 B2 C32 . . . 112.86(17) 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 C1 C2 C3 C4 . . . . -2.(3) no N1 C2 C3 C4 . . . . 0.(2) no C2 C3 C4 C5 . . . . 0.3(4) no C3 C4 C5 C6 . . . . 0.5(4) no C4 C5 C6 C1 . . . . 0.(3) no C4 C5 C6 C7 . . . . -179.4(3) no C4 C5 C6 N1 . . . . -2.(2) no C1 C6 C7 C6 . . . 4 -1.(3) no C5 C6 C7 C6 . . . 4 178.4(2) no N1 C6 C7 C6 . . . 4 1.(2) no C18 N2 C17 N3 . . . . 0.0() no C22 N2 C17 N3 . . . . 180.0() no C18 N2 C17 B1 . . . . 180.0() no C22 N2 C17 B1 . . . . 0.0() no C20 N3 C17 N2 . . . . 0.0() no C24 N3 C17 N2 . . . . 180.0() no C20 N3 C17 B1 . . . . 180.0() no C24 N3 C17 B1 . . . . 0.0() no N1 B1 C17 N2 4 . . . -93.(2) no N1 B1 C17 N2 . . . . 93.(2) no C1 B1 C17 N2 4 . . . -91.(3) no C1 B1 C17 N2 . . . . 91.(3) no N1 B1 C17 N3 4 . . . 87.(2) no N1 B1 C17 N3 . . . . -87.(2) no C1 B1 C17 N3 4 . . . 89.(3) no C1 B1 C17 N3 . . . . -89.(3) no C17 N2 C18 C20 . . . . 0.0() no C22 N2 C18 C20 . . . . 180.0() no C17 N2 C18 C19 . . . . 180.0() no C22 N2 C18 C19 . . . . 0.0() no N2 C18 C20 N3 . . . . 0.0() no C19 C18 C20 N3 . . . . 180.0() no N2 C18 C20 C21 . . . . 180.0() no C19 C18 C20 C21 . . . . 0.0() no C17 N3 C20 C18 . . . . 0.0() no C24 N3 C20 C18 . . . . 180.0() no C17 N3 C20 C21 . . . . 180.0() no C24 N3 C20 C21 . . . . 0.0() no C17 N2 C22 C23 . . . . -44.7(4) no C18 N2 C22 C23 . . . . 135.3(4) no C17 N2 C22 C23A . . . 4 80.5(3) no C18 N2 C22 C23A . . . 4 -99.5(3) no C17 N2 C22 C23A . . . . -80.5(3) no C18 N2 C22 C23A . . . . 99.5(3) no C17 N3 C24 C25 . . . . 115.8(2) no C20 N3 C24 C25 . . . . -64.2(2) no C17 N3 C24 C25 . . . 4 -115.8(2) no C20 N3 C24 C25 . . . 4 64.2(2) no C7 C6 C1 C2 . . . . 178.(3) no C5 C6 C1 C2 . . . . -2.(6) no C7 C6 C1 B1 . . . . 2.(5) no C5 C6 C1 B1 . . . . -178.(3) no C3 C2 C1 C6 . . . . 3.(6) no C3 C2 C1 B1 . . . . 179.(3) no C1 B1 C1 C6 4 . . . -2.(8) no C17 B1 C1 C6 . . . . 176.(3) no C1 B1 C1 C2 4 . . . -178.0(5) no C17 B1 C1 C2 . . . . 0.(6) no N1 B1 N1 C6 4 . . . 4.(7) no C17 B1 N1 C6 . . . . 178.(2) no N1 B1 N1 C2 4 . . . -178.4(5) no C17 B1 N1 C2 . . . . -5.(5) no C7 C6 N1 B1 . . . . -3.(5) no C5 C6 N1 B1 . . . . 180.(3) no C7 C6 N1 C2 . . . . 179.9(19) no C5 C6 N1 C2 . . . . 2.(4) no C3 C2 N1 B1 . . . . -179.(3) no C3 C2 N1 C6 . . . . -1.(4) no C31 C26 C27 C28 . . . . 0.5(3) no B2 C26 C27 C28 . . . . -171.5(2) no C26 C27 C28 C29 . . . . 0.4(4) no C27 C28 C29 C30 . . . . -1.2(4) no C28 C29 C30 C31 . . . . 1.0(4) no C29 C30 C31 C26 . . . . 0.0(3) no C27 C26 C31 C30 . . . . -0.7(3) no B2 C26 C31 C30 . . . . 171.1(2) no C33 C32 C33 C34 4_565 . . . -0.4(4) no B2 C32 C33 C34 . . . . -172.0(2) no C32 C33 C34 C35 . . . . 0.2(4) no C33 C34 C35 C34 . . . 4_565 0.1(4) no C37 C36 C37 C38 4_565 . . . 2.9(4) no B2 C36 C37 C38 . . . . 178.6(2) no C36 C37 C38 C39 . . . . -0.1(4) no C37 C38 C39 C38 . . . 4_565 -2.9(5) no C37 C36 B2 C26 . . . 4_565 150.1(2) no C37 C36 B2 C26 4_565 . . 4_565 -34.6(4) no C37 C36 B2 C26 . . . . 34.6(4) no C37 C36 B2 C26 4_565 . . . -150.1(2) no C37 C36 B2 C32 . . . . -87.7(2) no C37 C36 B2 C32 4_565 . . . 87.7(2) no C31 C26 B2 C36 . . . . 34.0(3) no C27 C26 B2 C36 . . . . -154.7(2) no C31 C26 B2 C26 . . . 4_565 -87.5(3) no C27 C26 B2 C26 . . . 4_565 83.8(3) no C31 C26 B2 C32 . . . . 150.8(2) no C27 C26 B2 C32 . . . . -37.9(3) no C33 C32 B2 C36 4_565 . . . -85.5(2) no C33 C32 B2 C36 . . . . 85.5(2) no C33 C32 B2 C26 4_565 . . 4_565 36.6(4) no C33 C32 B2 C26 . . . 4_565 -152.3(2) no C33 C32 B2 C26 4_565 . . . 152.3(2) no C33 C32 B2 C26 . . . . -36.6(4) no