# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 188/253 data_global # AUTHOR LIST loop_ _publ_author_name ; Lucedio Greci, Giampaolo Tommasi, Paola Astolfi Lara Righi, Paolo Sgarabotto Rita Petrucci, Giancarlo Marrosu, Antonio Trazza ; # TITLE _publ_section_title ; Radical Cations: Reactions of 2-Phenylindole with Aromatic Amines Under Anodic Oxidation ; # TEXT #-------------------------- data section of block --------------------------- data_(I) # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source # # symbol number description f' f'' source # 'N ' 4 'Nitrogen ' 0.0311 0.0180 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'C ' 56 'Carbon ' 0.0181 0.0091 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'O ' 4 'Oxygen ' 0.0492 0.0322 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'H ' 36 'Hydrogen ' 0.0000 0.0000 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 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_type_symbol _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_group # # Table of coordinates # -------------------- # #label x/a y/b z/c Ueq tmf typ calc sof dis N1 0.3552(4) 0.0018(2) 0.6374(4) 0.0550(13) Uani N . . . C1 0.3829(4) -0.0826(3) 0.5788(5) 0.0467(15) Uani C . . . C2 0.5486(4) -0.1197(3) 0.6590(5) 0.0466(13) Uani C . . . N2 0.5998(4) -0.2026(2) 0.6281(4) 0.0518(12) Uani N . . . C3 0.6136(4) -0.0433(3) 0.7789(5) 0.0503(14) Uani C . . . C4 0.7546(5) -0.0314(3) 0.8967(6) 0.0581(17) Uani C . . . C5 0.7716(6) 0.0509(3) 0.9964(6) 0.0663(19) Uani C . . . C6 0.6504(6) 0.1192(3) 0.9789(6) 0.0690(21) Uani C . . . C7 0.5067(5) 0.1071(3) 0.8602(6) 0.0629(20) Uani C . . . C8 0.4932(4) 0.0262(3) 0.7613(5) 0.0517(17) Uani C . . . C11 0.2615(4) -0.1306(3) 0.4522(5) 0.0495(14) Uani C . . . C12 0.1129(5) -0.0854(3) 0.4044(6) 0.0605(18) Uani C . . . C13 -0.0083(5) -0.1282(4) 0.2925(6) 0.0678(19) Uani C . . . C14 0.0164(6) -0.2168(4) 0.2255(6) 0.0686(20) Uani C . . . C15 0.1628(6) -0.2610(4) 0.2674(6) 0.0713(20) Uani C . . . C16 0.2858(5) -0.2181(3) 0.3793(5) 0.0611(17) Uani C . . . C21 0.7562(4) -0.2364(3) 0.6972(5) 0.0487(14) Uani C . . . C22 0.7910(4) -0.3148(3) 0.7977(5) 0.0481(14) Uani C . . . C23 0.9425(5) -0.3562(3) 0.8458(5) 0.0565(16) Uani C . . . C24 1.0557(5) -0.3200(3) 0.7932(6) 0.0616(18) Uani C . . . C25 1.0197(5) -0.2430(3) 0.6924(6) 0.0639(17) Uani C . . . C26 0.8699(5) -0.2020(3) 0.6427(6) 0.0589(18) Uani C . . . C27 0.6688(5) -0.3499(3) 0.8543(5) 0.0553(15) Uani C . . . O27 0.5745(4) -0.2976(2) 0.9012(4) 0.0752(15) Uani O . . . C28 0.6528(5) -0.4560(3) 0.8552(5) 0.0587(17) Uani C . . . O28 0.7621(4) -0.5049(2) 0.9413(5) 0.0861(17) Uani O . . . C281 0.5053(5) -0.4934(3) 0.7595(5) 0.0582(17) Uani C . . . C282 0.3956(6) -0.4405(4) 0.6413(6) 0.0693(20) Uani C . . . C283 0.2579(7) -0.4783(4) 0.5522(7) 0.0840(24) Uani C . . . C284 0.2322(7) -0.5683(4) 0.5828(7) 0.0825(25) Uani C . . . C285 0.3409(7) -0.6207(4) 0.6984(8) 0.0840(26) Uani C . . . C286 0.4782(6) -0.5850(3) 0.7862(7) 0.0702(20) Uani C . . . H23 0.9598(45) -0.4164(27) 0.9112(49) 0.063(12) Uiso H . . . H4 0.8384(48) -0.0820(28) 0.9060(50) 0.057(12) Uiso H . . . H24 1.1623(51) -0.3510(30) 0.8328(52) 0.068(13) Uiso H . . . H26 0.8529(49) -0.1518(31) 0.5749(59) 0.071(14) Uiso H . . . H25 1.1014(54) -0.2192(30) 0.6451(56) 0.084(15) Uiso H . . . H12 0.0960(49) -0.0173(32) 0.4520(55) 0.076(13) Uiso H . . . H6 0.6621(55) 0.1806(35) 1.0526(59) 0.101(16) Uiso H . . . H16 0.3958(53) -0.2481(30) 0.4164(56) 0.076(14) Uiso H . . . H7 0.4204(53) 0.1565(33) 0.8526(57) 0.074(15) Uiso H . . . H15 0.1787(57) -0.3240(36) 0.2031(64) 0.088(16) Uiso H . . . H13 -0.1196(56) -0.1005(30) 0.2748(56) 0.078(14) Uiso H . . . H285 0.3107(64) -0.6852(40) 0.7268(68) 0.108(20) Uiso H . . . H283 0.1809(69) -0.4322(43) 0.4668(77) 0.120(21) Uiso H . . . H284 0.1291(71) -0.5922(40) 0.5072(77) 0.112(20) Uiso H . . . H5 0.8851(57) 0.0630(33) 1.0818(61) 0.085(16) Uiso H . . . H282 0.4110(54) -0.3728(35) 0.6169(60) 0.079(15) Uiso H . . . H14 -0.0712(68) -0.2479(41) 0.1519(74) 0.123(21) Uiso H . . . H286 0.5606(60) -0.6227(36) 0.8734(65) 0.094(17) Uiso 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 #label U11 U22 U33 U23 U13 U12 N1 0.0481(20) 0.0532(19) 0.0583(21) 0.0018(16) 0.0091(16) 0.0029(15) C1 0.0436(22) 0.0443(21) 0.0496(22) 0.0060(17) 0.0106(18) 0.0023(16) C2 0.0430(21) 0.0463(20) 0.0488(22) 0.0092(17) 0.0110(17) 0.0030(16) N2 0.0439(19) 0.0489(18) 0.0582(21) 0.0049(15) 0.0107(15) 0.0071(15) C3 0.0488(22) 0.0543(22) 0.0502(22) 0.0078(18) 0.0180(18) -0.0011(17) C4 0.0465(25) 0.0624(27) 0.0605(27) 0.0013(21) 0.0105(21) 0.0031(21) C5 0.0603(30) 0.0691(30) 0.0651(30) 0.0018(23) 0.0113(23) -0.0059(23) C6 0.0751(34) 0.0598(29) 0.0687(31) -0.0050(24) 0.0167(26) -0.0062(25) C7 0.0601(29) 0.0523(26) 0.0721(30) -0.0048(22) 0.0158(24) 0.0009(21) C8 0.0500(24) 0.0470(21) 0.0556(24) 0.0042(18) 0.0124(19) 0.0006(17) C11 0.0438(22) 0.0542(23) 0.0470(21) 0.0082(18) 0.0082(17) 0.0010(17) C12 0.0467(25) 0.0633(27) 0.0671(28) 0.0074(22) 0.0117(21) 0.0049(20) C13 0.0422(26) 0.0897(35) 0.0649(29) 0.0051(26) 0.0070(22) 0.0010(24) C14 0.0584(30) 0.0787(35) 0.0591(29) -0.0055(25) 0.0041(24) -0.0049(25) C15 0.0636(30) 0.0750(33) 0.0660(30) -0.0133(26) 0.0093(24) 0.0003(25) C16 0.0515(26) 0.0602(26) 0.0610(27) -0.0032(21) 0.0032(21) 0.0032(21) C21 0.0448(23) 0.0423(20) 0.0529(23) -0.0027(17) 0.0077(18) 0.0032(16) C22 0.0448(22) 0.0467(21) 0.0481(22) -0.0018(17) 0.0087(17) 0.0018(17) C23 0.0464(25) 0.0558(25) 0.0580(24) 0.0040(19) 0.0050(19) 0.0116(19) C24 0.0422(25) 0.0686(29) 0.0686(28) -0.0015(23) 0.0116(21) 0.0067(22) C25 0.0465(25) 0.0693(29) 0.0749(31) 0.0005(24) 0.0177(22) -0.0008(21) C26 0.0518(26) 0.0563(26) 0.0654(28) 0.0076(22) 0.0122(21) -0.0010(20) C27 0.0563(26) 0.0541(23) 0.0514(23) 0.0073(18) 0.0121(19) 0.0092(19) O27 0.0828(23) 0.0623(19) 0.0888(24) 0.0037(17) 0.0428(20) 0.0130(16) C28 0.0580(28) 0.0520(24) 0.0637(28) 0.0095(21) 0.0173(23) 0.0114(20) O28 0.0673(22) 0.0650(21) 0.1145(29) 0.0296(20) 0.0076(20) 0.0088(17) C281 0.0606(26) 0.0551(25) 0.0589(26) 0.0007(20) 0.0194(21) 0.0022(19) C282 0.0662(31) 0.0653(30) 0.0711(31) 0.0036(24) 0.0153(25) 0.0075(24) C283 0.0755(38) 0.0919(43) 0.0734(35) -0.0048(31) 0.0102(29) 0.0084(33) C284 0.0752(38) 0.0914(42) 0.0801(37) -0.0200(33) 0.0229(31) -0.0161(32) C285 0.0908(44) 0.0764(36) 0.0861(38) -0.0037(30) 0.0248(34) -0.0204(32) C286 0.0790(34) 0.0585(28) 0.0719(31) -0.0006(24) 0.0202(27) -0.0075(24) # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C1 1.304(5) . . no N1 C8 1.428(5) . . no C1 C2 1.517(5) . . no C1 C11 1.473(5) . . no C2 N2 1.271(5) . . no C2 C3 1.477(6) . . no N2 C21 1.419(5) . . no C3 C4 1.385(5) . . no C3 C8 1.389(5) . . no C4 C5 1.393(6) . . no C4 H4 0.99(4) . . no C5 C6 1.383(7) . . no C5 H5 1.09(4) . . no C6 C7 1.407(6) . . no C6 H6 1.04(4) . . no C7 C8 1.373(6) . . no C7 H7 1.00(4) . . no C11 C12 1.398(6) . . no C11 C16 1.385(6) . . no C12 C13 1.382(6) . . no C12 H12 1.04(4) . . no C13 C14 1.379(8) . . no C13 H13 1.02(4) . . no C14 C15 1.375(7) . . no C14 H14 0.98(5) . . no C15 C16 1.393(6) . . no C15 H15 1.04(5) . . no C16 H16 1.02(4) . . no C21 C22 1.397(6) . . no C21 C26 1.384(7) . . no C22 C23 1.401(6) . . no C22 C27 1.467(7) . . no C23 C24 1.383(7) . . no C23 H23 1.02(4) . . no C24 C25 1.382(7) . . no C24 H24 1.00(4) . . no C25 C26 1.386(6) . . no C25 H25 1.03(5) . . no C26 H26 0.91(4) . . no C27 O27 1.223(6) . . no C27 C28 1.533(6) . . no C28 O28 1.227(5) . . no C28 C281 1.472(6) . . no C281 C282 1.384(6) . . no C281 C286 1.393(7) . . no C282 C283 1.391(8) . . no C282 H282 1.03(5) . . no C283 C284 1.377(9) . . no C283 H283 1.05(5) . . no C284 C285 1.365(8) . . no C284 H284 1.04(5) . . no C285 C286 1.373(8) . . no C285 H285 1.04(6) . . no C286 H286 1.02(4) . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C8 107.2(3) . . . no N1 C1 C2 111.1(4) . . . no N1 C1 C11 121.1(4) . . . no C2 C1 C11 127.8(4) . . . no C1 C2 N2 122.3(4) . . . no C1 C2 C3 103.8(3) . . . no N2 C2 C3 133.6(4) . . . no C2 N2 C21 122.6(4) . . . no C2 C3 C4 134.8(4) . . . no C2 C3 C8 105.0(4) . . . no C4 C3 C8 120.1(4) . . . no C3 C4 C5 118.5(4) . . . no C3 C4 H4 118(3) . . . no C5 C4 H4 123(2) . . . no C4 C5 C6 120.9(4) . . . no C4 C5 H5 119(3) . . . no C6 C5 H5 120(3) . . . no C5 C6 C7 120.8(5) . . . no C5 C6 H6 121(3) . . . no C7 C6 H6 118(3) . . . no C6 C7 C8 117.4(4) . . . no C6 C7 H7 119(3) . . . no C8 C7 H7 123(3) . . . no N1 C8 C3 112.9(4) . . . no N1 C8 C7 124.7(4) . . . no C3 C8 C7 122.3(4) . . . no C1 C11 C12 117.9(4) . . . no C1 C11 C16 123.8(4) . . . no C12 C11 C16 118.3(4) . . . no C11 C12 C13 121.1(4) . . . no C11 C12 H12 118(3) . . . no C13 C12 H12 120(3) . . . no C12 C13 C14 120.0(5) . . . no C12 C13 H13 120(3) . . . no C14 C13 H13 119(3) . . . no C13 C14 C15 119.6(5) . . . no C13 C14 H14 119(3) . . . no C15 C14 H14 121(4) . . . no C14 C15 C16 120.8(5) . . . no C14 C15 H15 117(3) . . . no C16 C15 H15 122(3) . . . no C11 C16 C15 120.2(4) . . . no C11 C16 H16 116(3) . . . no C15 C16 H16 124(3) . . . no N2 C21 C22 119.4(4) . . . no N2 C21 C26 119.7(4) . . . no C22 C21 C26 120.0(4) . . . no C21 C22 C23 119.2(4) . . . no C21 C22 C27 119.1(4) . . . no C23 C22 C27 121.7(4) . . . no C22 C23 C24 120.2(4) . . . no C22 C23 H23 116(2) . . . no C24 C23 H23 124(2) . . . no C23 C24 C25 120.1(4) . . . no C23 C24 H24 117(3) . . . no C25 C24 H24 123(3) . . . no C24 C25 C26 120.2(4) . . . no C24 C25 H25 120(2) . . . no C26 C25 H25 119(3) . . . no C21 C26 C25 120.2(4) . . . no C21 C26 H26 124(3) . . . no C25 C26 H26 116(3) . . . no C22 C27 O27 122.8(4) . . . no C22 C27 C28 120.6(4) . . . no O27 C27 C28 116.6(4) . . . no C27 C28 O28 118.0(4) . . . no C27 C28 C281 118.6(4) . . . no O28 C28 C281 123.3(4) . . . no C28 C281 C282 121.4(4) . . . no C28 C281 C286 118.9(4) . . . no C282 C281 C286 119.7(4) . . . no C281 C282 C283 119.9(5) . . . no C281 C282 H282 122(3) . . . no C283 C282 H282 118(3) . . . no C282 C283 C284 119.5(6) . . . no C282 C283 H283 114(4) . . . no C284 C283 H283 126(3) . . . no C283 C284 C285 120.6(5) . . . no C283 C284 H284 115(3) . . . no C285 C284 H284 125(4) . . . no C284 C285 C286 120.8(6) . . . no C284 C285 H285 117(3) . . . no C286 C285 H285 121(3) . . . no C281 C286 C285 119.6(5) . . . no C281 C286 H286 118(3) . . . no C285 C286 H286 122(3) . . . 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C8 N1 C1 C2 -1.9(5) . . . . no C8 N1 C1 C11 177.7(4) . . . . no C1 N1 C8 C3 1.8(5) . . . . no C1 N1 C8 C7 -175.1(4) . . . . no N1 C1 C2 N2 176.1(4) . . . . no N1 C1 C2 C3 1.4(5) . . . . no C11 C1 C2 N2 -3.4(7) . . . . no C11 C1 C2 C3 -178.1(4) . . . . no N1 C1 C11 C12 -4.0(6) . . . . no N1 C1 C11 C16 176.7(4) . . . . no C2 C1 C11 C12 175.5(4) . . . . no C2 C1 C11 C16 -3.8(7) . . . . no C1 C2 N2 C21 177.3(4) . . . . no C3 C2 N2 C21 -9.8(7) . . . . no C1 C2 C3 C4 176.9(5) . . . . no C1 C2 C3 C8 -0.2(4) . . . . no N2 C2 C3 C4 3.1(9) . . . . no N2 C2 C3 C8 -174.1(5) . . . . no C2 N2 C21 C22 119.9(5) . . . . no C2 N2 C21 C26 -70.9(6) . . . . no C2 C3 C4 C5 -176.4(5) . . . . no C2 C3 C4 H4 3(3) . . . . no C8 C3 C4 C5 0.4(7) . . . . no C8 C3 C4 H4 -179(3) . . . . no C2 C3 C8 N1 -0.9(5) . . . . no C2 C3 C8 C7 176.1(4) . . . . no C4 C3 C8 N1 -178.6(4) . . . . no C4 C3 C8 C7 -1.6(7) . . . . no C3 C4 C5 C6 0.2(7) . . . . no C3 C4 C5 H5 -174(3) . . . . no H4 C4 C5 C6 -179(3) . . . . no H4 C4 C5 H5 5(4) . . . . no C4 C5 C6 C7 0.2(8) . . . . no C4 C5 C6 H6 180(3) . . . . no H5 C5 C6 C7 175(3) . . . . no H5 C5 C6 H6 -4(5) . . . . no C5 C6 C7 C8 -1.2(7) . . . . no C5 C6 C7 H7 178(3) . . . . no H6 C6 C7 C8 179(3) . . . . no H6 C6 C7 H7 -1(4) . . . . no C6 C7 C8 N1 178.6(4) . . . . no C6 C7 C8 C3 1.9(7) . . . . no H7 C7 C8 N1 0(3) . . . . no H7 C7 C8 C3 -176(3) . . . . no C1 C11 C12 C13 -176.8(4) . . . . no C1 C11 C12 H12 5(3) . . . . no C16 C11 C12 C13 2.6(7) . . . . no C16 C11 C12 H12 -174(3) . . . . no C1 C11 C16 C15 176.4(4) . . . . no C1 C11 C16 H16 0(3) . . . . no C12 C11 C16 C15 -3.0(7) . . . . no C12 C11 C16 H16 179(3) . . . . no C11 C12 C13 C14 -0.3(8) . . . . no C11 C12 C13 H13 169(3) . . . . no H12 C12 C13 C14 178(3) . . . . no H12 C12 C13 H13 -13(4) . . . . no C12 C13 C14 C15 -1.7(8) . . . . no C12 C13 C14 H14 176(4) . . . . no H13 C13 C14 C15 -170(3) . . . . no H13 C13 C14 H14 7(5) . . . . no C13 C14 C15 C16 1.3(8) . . . . no C13 C14 C15 H15 -172(3) . . . . no H14 C14 C15 C16 -176(4) . . . . no H14 C14 C15 H15 9(5) . . . . no C14 C15 C16 C11 1.1(8) . . . . no C14 C15 C16 H16 179(3) . . . . no H15 C15 C16 C11 175(3) . . . . no H15 C15 C16 H16 -7(5) . . . . no N2 C21 C22 C23 170.9(4) . . . . no N2 C21 C22 C27 -11.0(6) . . . . no C26 C21 C22 C23 1.7(6) . . . . no C26 C21 C22 C27 179.9(4) . . . . no N2 C21 C26 C25 -171.5(4) . . . . no N2 C21 C26 H26 9(4) . . . . no C22 C21 C26 C25 -2.3(7) . . . . no C22 C21 C26 H26 179(4) . . . . no C21 C22 C23 C24 -0.4(6) . . . . no C21 C22 C23 H23 -174(3) . . . . no C27 C22 C23 C24 -178.5(4) . . . . no C27 C22 C23 H23 7(3) . . . . no C21 C22 C27 O27 -40.9(6) . . . . no C21 C22 C27 C28 138.4(4) . . . . no C23 C22 C27 O27 137.2(5) . . . . no C23 C22 C27 C28 -43.5(6) . . . . no C22 C23 C24 C25 -0.2(7) . . . . no C22 C23 C24 H24 179(3) . . . . no H23 C23 C24 C25 174(3) . . . . no H23 C23 C24 H24 -6(4) . . . . no C23 C24 C25 C26 -0.4(7) . . . . no C23 C24 C25 H25 -174(3) . . . . no H24 C24 C25 C26 -178(3) . . . . no H24 C24 C25 H25 6(4) . . . . no C24 C25 C26 C21 1.7(7) . . . . no C24 C25 C26 H26 -178(3) . . . . no H25 C25 C26 C21 176(3) . . . . no H25 C25 C26 H26 -4(4) . . . . no C22 C27 C28 O28 60.2(6) . . . . no C22 C27 C28 C281 -122.6(5) . . . . no O27 C27 C28 O28 -120.4(5) . . . . no O27 C27 C28 C281 56.8(6) . . . . no C27 C28 C281 C282 14.7(6) . . . . no C27 C28 C281 C286 -167.0(4) . . . . no O28 C28 C281 C282 -168.3(5) . . . . no O28 C28 C281 C286 10.0(7) . . . . no C28 C281 C282 C283 179.5(5) . . . . no C28 C281 C282 H282 0(3) . . . . no C286 C281 C282 C283 1.2(8) . . . . no C286 C281 C282 H282 -179(3) . . . . no C28 C281 C286 C285 179.7(5) . . . . no C28 C281 C286 H286 1(4) . . . . no C282 C281 C286 C285 -1.9(8) . . . . no C282 C281 C286 H286 180(3) . . . . no C281 C282 C283 C284 0.0(9) . . . . no C281 C282 C283 H283 179(4) . . . . no H282 C282 C283 C284 -178(3) . . . . no H282 C282 C283 H283 0(5) . . . . no C282 C283 C284 C285 -0.5(9) . . . . no C282 C283 C284 H284 -176(4) . . . . no H283 C283 C284 C285 -178(4) . . . . no H283 C283 C284 H284 4(6) . . . . no C283 C284 C285 C286 -0.2(9) . . . . no C283 C284 C285 H285 173(4) . . . . no H284 C284 C285 C286 176(4) . . . . no H284 C284 C285 H285 -10(6) . . . . no C284 C285 C286 C281 1.4(9) . . . . no C284 C285 C286 H286 180(4) . . . . no H285 C285 C286 C281 -171(4) . . . . no H285 C285 C286 H286 7(5) . . . . no # CHEMICAL DATA _chemical_name_systematic ; 2-Phenyl-3-(2-benzil)imino-3H-indole ; _chemical_formula_sum 'O2 N2 C28 H18 ' _chemical_formula_weight 414.46 _chemical_melting_point ? _chemical_compound_source ; ...... ; # CRYSTAL DATA _cell_length_a 9.093(2) _cell_length_b 14.257(3) _cell_length_c 8.389(2) _cell_angle_alpha 93.42(5) _cell_angle_beta 107.21(5) _cell_angle_gamma 84.84(5) _cell_volume 1034.0(5) _cell_formula_units_Z 2.00 _cell_measurement_temperature 295 _cell_measurement_radiation X _cell_measurement_wavelength 1.54178 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 14.51 _cell_measurement_theta_max 26.52 _symmetry_cell_setting ? _symmetry_space_group_name_H-M ' P -1 ' _symmetry_Int_Tables_number 2 _exptl_crystal_description ; ...... ; _exptl_crystal_colour red _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.28 _exptl_crystal_density_diffrn 1.3312 _exptl_crystal_F_000 432.0 _exptl_absorpt_coefficient_mu 0.6737 # EXPERIMENTAL DATA _diffrn_special_details ; ....... ; _diffrn_ambient_temperature 295 _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type X _diffrn_radiation_source Cu _diffrn_radiation_monochromator Graphite _diffrn_reflns_number 3921 _diffrn_reflns_theta_min 3 _diffrn_reflns_theta_max 70 # REFINEMENT DATA _refine_special_details ; ...... ; _refine_ls_number_reflns 1841 _refine_ls_number_parameters 361 _refine_ls_R_factor_ref 0.051 _refine_ls_wR_factor_ref 0.059 _refine_ls_goodness_of_fit_ref 0.749 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 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 _geom_hbond_publ_flag #D H A D-H H..A D..A D-H..A A site sym Flg C16 H16 N2 1.02(4) 2.27(4) 3.015(5) 129(4) 1_555 ? C23 H23 O28 1.02(4) 2.37(4) 3.071(6) 125(3) 1_555 ? # x,y,z # x,y,z