# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 188/270 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 ' 24 'Nitrogen ' 0.0311 0.0180 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'C ' 216 'Carbon ' 0.0181 0.0091 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'H ' 168 '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 N11 0.7636(2) -0.0058(4) 0.4983(1) 0.0657(14) Uani N . . . C11 0.8096(3) -0.0461(9) 0.4611(3) 0.0860(24) Uani C . . . C12 0.7710(2) 0.0806(5) 0.5559(2) 0.0619(16) Uani C . . . C13 0.7130(2) 0.0987(5) 0.5714(2) 0.0616(15) Uani C . . . C14 0.6702(2) 0.0186(5) 0.5243(2) 0.0661(17) Uani C . . . C15 0.6092(3) -0.0172(6) 0.5151(2) 0.0799(21) Uani C . . . C16 0.5809(3) -0.1071(7) 0.4628(3) 0.0898(24) Uani C . . . C17 0.6165(3) -0.1597(7) 0.4187(2) 0.0921(26) Uani C . . . C18 0.6768(3) -0.1304(6) 0.4263(2) 0.0817(24) Uani C . . . C19 0.7038(2) -0.0415(5) 0.4792(2) 0.0659(19) Uani C . . . N21 0.8723(2) 0.2876(4) 0.6793(2) 0.0716(14) Uani N . . . C21 0.8816(3) 0.4297(7) 0.7235(3) 0.0865(25) Uani C . . . C22 0.8175(2) 0.2249(5) 0.6503(2) 0.0618(16) Uani C . . . C23 0.8245(2) 0.1420(5) 0.5931(2) 0.0618(16) Uani C . . . C24 0.8891(2) 0.1522(5) 0.5915(2) 0.0697(18) Uani C . . . C25 0.9280(3) 0.0987(8) 0.5518(3) 0.0978(26) Uani C . . . C26 0.9881(3) 0.1402(8) 0.5645(3) 0.1088(29) Uani C . . . C27 1.0125(3) 0.2367(8) 0.6160(3) 0.1056(27) Uani C . . . C28 0.9764(3) 0.2901(7) 0.6571(2) 0.0898(24) Uani C . . . C29 0.9156(2) 0.2467(5) 0.6441(2) 0.0714(19) Uani C . . . N31 0.7468(2) 0.3005(4) 0.7248(2) 0.0724(14) Uani N . . . C31 0.7825(3) 0.2616(9) 0.7869(2) 0.0914(26) Uani C . . . C32 0.7609(2) 0.2308(5) 0.6685(2) 0.0622(16) Uani C . . . C33 0.7085(2) 0.1828(5) 0.6294(2) 0.0601(16) Uani C . . . C34 0.6581(2) 0.2349(5) 0.6583(2) 0.0672(18) Uani C . . . C35 0.5964(3) 0.2458(7) 0.6408(3) 0.0881(25) Uani C . . . C36 0.5604(3) 0.3104(7) 0.6811(3) 0.1025(28) Uani C . . . C37 0.5868(3) 0.3688(7) 0.7393(3) 0.0975(29) Uani C . . . C38 0.6477(3) 0.3652(6) 0.7585(3) 0.0843(24) Uani C . . . C39 0.6844(2) 0.3032(5) 0.7169(2) 0.0707(18) Uani C . . . H15 0.58100(0) 0.02200(0) 0.54230(0) 0.1002(0) Uiso H calc . . H16 0.53280(0) -0.13370(0) 0.45650(0) 0.0869(0) Uiso H calc . . H17 0.59440(0) -0.22830(0) 0.38650(0) 0.1196(0) Uiso H calc . . H18 0.70490(0) -0.18310(0) 0.39690(0) 0.0911(0) Uiso H calc . . H111 0.84400(0) -0.12740(0) 0.48560(0) 0.1232(0) Uiso H calc . . H112 0.78270(0) -0.13430(0) 0.42660(0) 0.1268(0) Uiso H calc . . H113 0.83500(0) 0.04890(0) 0.45460(0) 0.1596(0) Uiso H calc . . H25 0.90360(0) 0.04610(0) 0.51160(0) 0.1521(0) Uiso H calc . . H26 1.02550(0) 0.11140(0) 0.54240(0) 0.1544(0) Uiso H calc . . H27 1.06250(0) 0.27090(0) 0.62530(0) 0.1125(0) Uiso H calc . . H28 0.98930(0) 0.38270(0) 0.69200(0) 0.0878(0) Uiso H calc . . H211 0.83370(0) 0.47170(0) 0.72330(0) 0.1198(0) Uiso H calc . . H212 0.90710(0) 0.37420(0) 0.76720(0) 0.1433(0) Uiso H calc . . H213 0.92080(0) 0.49850(0) 0.70990(0) 0.1861(0) Uiso H calc . . H35 0.57120(0) 0.20290(0) 0.60020(0) 0.1413(0) Uiso H calc . . H36 0.51050(0) 0.32270(0) 0.66730(0) 0.1255(0) Uiso H calc . . H37 0.55320(0) 0.42000(0) 0.76340(0) 0.1317(0) Uiso H calc . . H38 0.67360(0) 0.40410(0) 0.79400(0) 0.0657(0) Uiso H calc . . H311 0.82960(0) 0.22520(0) 0.78590(0) 0.1167(0) Uiso H calc . . H312 0.79130(0) 0.36110(0) 0.81230(0) 0.1170(0) Uiso H calc . . H313 0.75840(0) 0.16120(0) 0.80710(0) 0.1394(0) Uiso H calc . . 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 N11 0.0897(29) 0.0648(22) 0.0485(19) 0.0021(17) 0.0281(20) 0.0040(21) C11 0.0975(42) 0.1107(46) 0.0579(29) -0.0053(31) 0.0357(30) 0.0136(39) C12 0.0841(33) 0.0586(25) 0.0476(23) 0.0108(19) 0.0242(23) 0.0081(24) C13 0.0821(31) 0.0550(25) 0.0523(24) 0.0041(19) 0.0243(23) 0.0033(22) C14 0.0762(33) 0.0691(28) 0.0563(25) 0.0068(23) 0.0210(24) 0.0027(25) C15 0.0926(41) 0.0794(34) 0.0704(32) -0.0033(27) 0.0218(30) -0.0009(31) C16 0.0931(44) 0.0924(38) 0.0826(37) 0.0041(30) 0.0115(32) -0.0042(32) C17 0.1254(55) 0.0912(40) 0.0588(32) 0.0010(28) 0.0137(35) -0.0062(38) C18 0.1045(45) 0.0833(35) 0.0595(29) 0.0021(25) 0.0208(30) -0.0038(33) C19 0.0885(34) 0.0633(28) 0.0488(25) 0.0051(21) 0.0197(26) -0.0022(25) N21 0.0875(29) 0.0750(25) 0.0564(21) -0.0003(19) 0.0236(20) -0.0005(22) C21 0.0970(44) 0.0944(39) 0.0682(33) -0.0232(29) 0.0151(31) -0.0077(35) C22 0.0797(32) 0.0580(25) 0.0504(23) 0.0056(20) 0.0185(23) 0.0016(23) C23 0.0789(32) 0.0569(25) 0.0540(24) 0.0056(20) 0.0235(23) 0.0050(23) C24 0.0823(34) 0.0665(28) 0.0665(27) 0.0040(22) 0.0304(26) 0.0102(24) C25 0.0817(43) 0.1202(46) 0.1006(42) -0.0301(36) 0.0408(34) -0.0055(34) C26 0.0902(48) 0.1334(50) 0.1110(47) -0.0309(39) 0.0402(38) 0.0005(39) C27 0.0902(44) 0.1301(51) 0.1007(42) -0.0119(39) 0.0283(37) -0.0016(38) C28 0.0827(41) 0.1149(45) 0.0743(34) -0.0080(31) 0.0210(30) 0.0074(33) C29 0.0786(34) 0.0746(30) 0.0651(28) 0.0013(25) 0.0236(26) 0.0038(26) N31 0.1013(31) 0.0706(24) 0.0513(21) -0.0034(17) 0.0300(21) 0.0005(22) C31 0.1326(55) 0.0949(43) 0.0473(26) -0.0015(29) 0.0172(30) 0.0024(40) C32 0.0856(33) 0.0560(25) 0.0512(23) 0.0053(20) 0.0294(23) 0.0076(23) C33 0.0789(30) 0.0542(25) 0.0523(22) 0.0043(19) 0.0253(23) 0.0009(22) C34 0.0857(36) 0.0635(27) 0.0600(26) -0.0037(22) 0.0335(25) -0.0034(24) C35 0.0876(42) 0.0983(40) 0.0873(37) -0.0060(32) 0.0397(33) 0.0029(32) C36 0.1021(48) 0.1136(45) 0.1025(43) -0.0103(36) 0.0479(38) 0.0075(36) C37 0.1043(54) 0.0914(39) 0.1124(50) -0.0051(34) 0.0618(45) 0.0006(36) C38 0.1236(51) 0.0712(31) 0.0693(34) -0.0127(27) 0.0476(36) -0.0114(33) C39 0.0918(36) 0.0615(27) 0.0680(28) 0.0037(23) 0.0395(27) 0.0025(26) # 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 N11 C11 1.447(8) . . no N11 C12 1.397(5) . . no N11 C19 1.364(6) . . no C11 H111 1.074(7) . . no C11 H112 1.119(7) . . no C11 H113 0.976(7) . . no C12 C13 1.407(7) . . no C12 C23 1.408(6) . . no C13 C14 1.418(6) . . no C13 C33 1.430(6) . . no C14 C15 1.380(8) . . no C14 C19 1.409(7) . . no C15 C16 1.387(8) . . no C15 H15 0.984(6) . . no C16 C17 1.404(9) . . no C16 H16 1.086(7) . . no C17 C18 1.36(0) . . no C17 H17 0.950(5) . . no C18 C19 1.383(6) . . no C18 H18 1.054(6) . . no N21 C21 1.471(7) . . no N21 C22 1.373(6) . . no N21 C29 1.370(7) . . no C21 H211 1.127(7) . . no C21 H212 1.100(6) . . no C21 H213 1.120(7) . . no C22 C23 1.424(6) . . no C22 C32 1.394(7) . . no C23 C24 1.460(7) . . no C24 C25 1.388(9) . . no C24 C29 1.399(6) . . no C25 C26 1.371(9) . . no C25 H25 1.025(6) . . no C26 C27 1.378(9) . . no C26 H26 1.059(7) . . no C27 C28 1.365(9) . . no C27 H27 1.139(7) . . no C28 C29 1.390(8) . . no C28 H28 1.056(5) . . no N31 C31 1.459(6) . . no N31 C32 1.412(6) . . no N31 C39 1.382(6) . . no C31 H311 1.101(7) . . no C31 H312 0.966(6) . . no C31 H313 1.100(7) . . no C32 C33 1.374(6) . . no C33 C34 1.443(7) . . no C34 C35 1.374(8) . . no C34 C39 1.399(6) . . no C35 C36 1.38(1) . . no C35 H35 1.010(6) . . no C36 C37 1.364(9) . . no C36 H36 1.112(7) . . no C37 C38 1.358(9) . . no C37 H37 1.068(7) . . no C38 C39 1.405(8) . . no C38 H38 0.926(6) . . 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 C11 N11 C12 127.5(4) . . . no C11 N11 C19 123.3(5) . . . no C12 N11 C19 109.1(3) . . . no N11 C11 H111 112.9(6) . . . no N11 C11 H112 98.5(5) . . . no N11 C11 H113 113.3(6) . . . no H111 C11 H112 101.4(5) . . . no H111 C11 H113 98.9(6) . . . no H112 C11 H113 131.4(7) . . . no N11 C12 C13 106.7(4) . . . no N11 C12 C23 129.0(4) . . . no C13 C12 C23 124.4(4) . . . no C12 C13 C14 109.1(4) . . . no C12 C13 C33 117.5(4) . . . no C14 C13 C33 133.4(4) . . . no C13 C14 C15 136.7(5) . . . no C13 C14 C19 105.2(4) . . . no C15 C14 C19 118.0(5) . . . no C14 C15 C16 121.8(5) . . . no C14 C15 H15 125.2(6) . . . no C16 C15 H15 113.0(5) . . . no C15 C16 C17 117.6(5) . . . no C15 C16 H16 120.5(6) . . . no C17 C16 H16 121.9(6) . . . no C16 C17 C18 122.8(6) . . . no C16 C17 H17 111.9(5) . . . no C18 C17 H17 124.8(6) . . . no C17 C18 C19 118.2(5) . . . no C17 C18 H18 123.3(6) . . . no C19 C18 H18 118.1(4) . . . no N11 C19 C14 109.9(4) . . . no N11 C19 C18 128.3(4) . . . no C14 C19 C18 121.6(4) . . . no C21 N21 C22 126.1(4) . . . no C21 N21 C29 120.2(4) . . . no C22 N21 C29 109.3(4) . . . no N21 C21 H211 101.6(5) . . . no N21 C21 H212 103.1(5) . . . no N21 C21 H213 104.1(5) . . . no H211 C21 H212 118.6(6) . . . no H211 C21 H213 130.2(6) . . . no H212 C21 H213 95.9(5) . . . no N21 C22 C23 109.5(4) . . . no N21 C22 C32 130.6(4) . . . no C23 C22 C32 119.9(4) . . . no C12 C23 C22 115.8(4) . . . no C12 C23 C24 139.4(4) . . . no C22 C23 C24 104.7(4) . . . no C23 C24 C25 137.0(5) . . . no C23 C24 C29 107.2(4) . . . no C25 C24 C29 115.7(4) . . . no C24 C25 C26 120.5(6) . . . no C24 C25 H25 109.8(5) . . . no C26 C25 H25 129.0(7) . . . no C25 C26 C27 122.3(6) . . . no C25 C26 H26 133.6(7) . . . no C27 C26 H26 104.1(6) . . . no C26 C27 C28 119.5(6) . . . no C26 C27 H27 121.1(6) . . . no C28 C27 H27 119.4(6) . . . no C27 C28 C29 117.8(6) . . . no C27 C28 H28 123.7(5) . . . no C29 C28 H28 117.1(5) . . . no N21 C29 C24 109.1(4) . . . no N21 C29 C28 126.7(5) . . . no C24 C29 C28 124.1(4) . . . no C31 N31 C32 121.4(4) . . . no C31 N31 C39 119.9(4) . . . no C32 N31 C39 106.0(4) . . . no N31 C31 H311 114.6(5) . . . no N31 C31 H312 111.1(4) . . . no N31 C31 H313 106.5(4) . . . no H311 C31 H312 97.3(5) . . . no H311 C31 H313 110.8(6) . . . no H312 C31 H313 116.8(7) . . . no C22 C32 N31 127.1(4) . . . no C22 C32 C33 123.2(4) . . . no N31 C32 C33 109.4(4) . . . no C13 C33 C32 118.4(4) . . . no C13 C33 C34 133.4(4) . . . no C32 C33 C34 108.1(4) . . . no C33 C34 C35 137.0(5) . . . no C33 C34 C39 104.9(4) . . . no C35 C34 C39 117.8(5) . . . no C34 C35 C36 121.8(6) . . . no C34 C35 H35 126.8(6) . . . no C36 C35 H35 111.2(6) . . . no C35 C36 C37 119.3(6) . . . no C35 C36 H36 122.7(6) . . . no C37 C36 H36 117.9(6) . . . no C36 C37 C38 121.5(6) . . . no C36 C37 H37 109.9(6) . . . no C38 C37 H37 128.5(7) . . . no C37 C38 C39 119.2(6) . . . no C37 C38 H38 134.1(7) . . . no C39 C38 H38 106.5(5) . . . no N31 C39 C34 111.3(4) . . . no N31 C39 C38 128.6(5) . . . no C34 C39 C38 120.2(4) . . . 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 C12 N11 C11 H111 63.1(7) . . . . no C12 N11 C11 H112 169.3(4) . . . . no C12 N11 C11 H113 -48.3(8) . . . . no C19 N11 C11 H111 -120.5(6) . . . . no C19 N11 C11 H112 -14.3(7) . . . . no C19 N11 C11 H113 128.1(6) . . . . no C11 N11 C12 C13 176.1(5) . . . . no C11 N11 C12 C23 -3.4(8) . . . . no C19 N11 C12 C13 -0.7(5) . . . . no C19 N11 C12 C23 179.9(4) . . . . no C11 N11 C19 C14 -177.8(5) . . . . no C11 N11 C19 C18 5.7(8) . . . . no C12 N11 C19 C14 -0.8(5) . . . . no C12 N11 C19 C18 -177.4(5) . . . . no N11 C12 C13 C14 1.9(5) . . . . no N11 C12 C13 C33 179.4(4) . . . . no C23 C12 C13 C14 -178.6(4) . . . . no C23 C12 C13 C33 -1.1(7) . . . . no N11 C12 C23 C22 -179.6(4) . . . . no N11 C12 C23 C24 2.2(9) . . . . no C13 C12 C23 C22 1.0(6) . . . . no C13 C12 C23 C24 -177.2(5) . . . . no C12 C13 C14 C15 174.1(5) . . . . no C12 C13 C14 C19 -2.3(5) . . . . no C33 C13 C14 C15 -2.8(9) . . . . no C33 C13 C14 C19 -179.3(5) . . . . no C12 C13 C33 C32 -4.3(6) . . . . no C12 C13 C33 C34 174.7(5) . . . . no C14 C13 C33 C32 172.5(5) . . . . no C14 C13 C33 C34 -8.5(9) . . . . no C13 C14 C15 C16 -177.2(6) . . . . no C13 C14 C15 H15 7(1) . . . . no C19 C14 C15 C16 -1.0(8) . . . . no C19 C14 C15 H15 -177.2(5) . . . . no C13 C14 C19 N11 1.9(5) . . . . no C13 C14 C19 C18 178.8(4) . . . . no C15 C14 C19 N11 -175.3(4) . . . . no C15 C14 C19 C18 1.5(7) . . . . no C14 C15 C16 C17 -0.6(9) . . . . no C14 C15 C16 H16 -179.9(5) . . . . no H15 C15 C16 C17 176.0(5) . . . . no H15 C15 C16 H16 -3.3(9) . . . . no C15 C16 C17 C18 2.0(9) . . . . no C15 C16 C17 H17 174.9(5) . . . . no H16 C16 C17 C18 -178.8(6) . . . . no H16 C16 C17 H17 -5.8(9) . . . . no C16 C17 C18 C19 -1.5(9) . . . . no C16 C17 C18 H18 171.4(6) . . . . no H17 C17 C18 C19 -173.5(6) . . . . no H17 C17 C18 H18 0(1) . . . . no C17 C18 C19 N11 175.9(5) . . . . no C17 C18 C19 C14 -0.3(8) . . . . no H18 C18 C19 N11 2.7(8) . . . . no H18 C18 C19 C14 -173.6(4) . . . . no C22 N21 C21 H211 -3.3(7) . . . . no C22 N21 C21 H212 120.0(5) . . . . no C22 N21 C21 H213 -140.3(5) . . . . no C29 N21 C21 H211 150.7(4) . . . . no C29 N21 C21 H212 -86.0(6) . . . . no C29 N21 C21 H213 13.7(7) . . . . no C21 N21 C22 C23 155.2(5) . . . . no C21 N21 C22 C32 -25.3(8) . . . . no C29 N21 C22 C23 -1.1(5) . . . . no C29 N21 C22 C32 178.4(5) . . . . no C21 N21 C29 C24 -159.1(4) . . . . no C21 N21 C29 C28 20.8(7) . . . . no C22 N21 C29 C24 -1.2(5) . . . . no C22 N21 C29 C28 178.7(5) . . . . no N21 C22 C23 C12 -175.9(4) . . . . no N21 C22 C23 C24 2.9(5) . . . . no C32 C22 C23 C12 4.4(6) . . . . no C32 C22 C23 C24 -176.7(4) . . . . no N21 C22 C32 N31 -2.7(8) . . . . no N21 C22 C32 C33 170.1(5) . . . . no C23 C22 C32 N31 176.8(4) . . . . no C23 C22 C32 C33 -10.4(7) . . . . no C12 C23 C24 C25 -2(1) . . . . no C12 C23 C24 C29 174.8(5) . . . . no C22 C23 C24 C25 178.9(6) . . . . no C22 C23 C24 C29 -3.5(5) . . . . no C23 C24 C25 C26 176.6(6) . . . . no C23 C24 C25 H25 6(1) . . . . no C29 C24 C25 C26 -0.8(8) . . . . no C29 C24 C25 H25 -171.7(5) . . . . no C23 C24 C29 N21 3.0(5) . . . . no C23 C24 C29 C28 -176.9(5) . . . . no C25 C24 C29 N21 -178.9(5) . . . . no C25 C24 C29 C28 1.2(7) . . . . no C24 C25 C26 C27 0(1) . . . . no C24 C25 C26 H26 177.9(7) . . . . no H25 C25 C26 C27 168.3(7) . . . . no H25 C25 C26 H26 -12(1) . . . . no C25 C26 C27 C28 2(1) . . . . no C25 C26 C27 H27 -179.3(6) . . . . no H26 C26 C27 C28 -177.1(6) . . . . no H26 C26 C27 H27 1.9(9) . . . . no C26 C27 C28 C29 -1.3(9) . . . . no C26 C27 C28 H28 -167.5(6) . . . . no H27 C27 C28 C29 179.7(5) . . . . no H27 C27 C28 H28 14(1) . . . . no C27 C28 C29 N21 179.9(5) . . . . no C27 C28 C29 C24 -0.2(8) . . . . no H28 C28 C29 N21 -13.0(8) . . . . no H28 C28 C29 C24 166.9(5) . . . . no C32 N31 C31 H311 26.0(7) . . . . no C32 N31 C31 H312 135.1(5) . . . . no C32 N31 C31 H313 -96.8(6) . . . . no C39 N31 C31 H311 162.4(5) . . . . no C39 N31 C31 H312 -88.5(6) . . . . no C39 N31 C31 H313 39.6(7) . . . . no C31 N31 C32 C22 -48.6(7) . . . . no C31 N31 C32 C33 137.8(5) . . . . no C39 N31 C32 C22 169.9(4) . . . . no C39 N31 C32 C33 -3.8(5) . . . . no C31 N31 C39 C34 -141.0(5) . . . . no C31 N31 C39 C38 39.8(7) . . . . no C32 N31 C39 C34 1.2(5) . . . . no C32 N31 C39 C38 -177.9(5) . . . . no C22 C32 C33 C13 10.1(7) . . . . no C22 C32 C33 C34 -169.1(4) . . . . no N31 C32 C33 C13 -175.9(4) . . . . no N31 C32 C33 C34 4.9(5) . . . . no C13 C33 C34 C35 -9(1) . . . . no C13 C33 C34 C39 177.0(5) . . . . no C32 C33 C34 C35 169.1(6) . . . . no C32 C33 C34 C39 -4.0(5) . . . . no C33 C34 C35 C36 -177.2(6) . . . . no C33 C34 C35 H35 7(1) . . . . no C39 C34 C35 C36 -4.7(8) . . . . no C39 C34 C35 H35 179.8(6) . . . . no C33 C34 C39 N31 1.7(5) . . . . no C33 C34 C39 C38 -179.1(4) . . . . no C35 C34 C39 N31 -173.0(5) . . . . no C35 C34 C39 C38 6.2(7) . . . . no C34 C35 C36 C37 2(1) . . . . no C34 C35 C36 H36 178.6(5) . . . . no H35 C35 C36 C37 177.7(6) . . . . no H35 C35 C36 H36 -5.3(9) . . . . no C35 C36 C37 C38 0(1) . . . . no C35 C36 C37 H37 177.0(6) . . . . no H36 C36 C37 C38 -177.0(6) . . . . no H36 C36 C37 H37 -0.1(9) . . . . no C36 C37 C38 C39 1.4(9) . . . . no C36 C37 C38 H38 175.2(7) . . . . no H37 C37 C38 C39 -174.9(6) . . . . no H37 C37 C38 H38 0(1) . . . . no C37 C38 C39 N31 174.4(5) . . . . no C37 C38 C39 C34 -4.6(8) . . . . no H38 C38 C39 N31 -1.0(8) . . . . no H38 C38 C39 C34 180.0(5) . . . . no # CHEMICAL DATA _chemical_name_systematic N,N-Dimethyl-diindole[3,2-a;2,3-c]N-methylcarbazole _chemical_formula_sum 'N3 C27 H21 ' _chemical_formula_weight 387.48 # CRYSTAL DATA _cell_length_a 22.465(4) _cell_length_b 8.017(2) _cell_length_c 21.376(4) _cell_angle_alpha 90 _cell_angle_beta 100.1(1) _cell_angle_gamma 90 _cell_volume 3790.2(20) _cell_formula_units_Z 8.00 _cell_measurement_temperature 298 _cell_measurement_radiation X _cell_measurement_wavelength 1.54178 _cell_measurement_reflns_used 30 _cell_measurement_theta_min 20 _cell_measurement_theta_max 45 _symmetry_space_group_name_H-M ' C 2/c ' _symmetry_Int_Tables_number 15 _exptl_crystal_description prism _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.23 _exptl_crystal_density_diffrn 1.3581 _exptl_crystal_F_000 1632 _exptl_absorpt_coefficient_mu 0.6248 # EXPERIMENTAL DATA _diffrn_special_details ? _diffrn_ambient_temperature 298 _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type X _diffrn_radiation_source Cu _diffrn_radiation_monochromator graphite _reflns_number_total 7304 # REFINEMENT DATA _refine_ls_number_reflns 1567 _refine_ls_number_parameters 271 _refine_ls_R_factor_gt 0.049 _refine_ls_wR_factor_ref 0.054 _refine_ls_restrained_S_obs 3.5 _refine_ls_shift/su_max 0.6 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 'x,-y,z+1/2' '-x,y,-z+1/2' 'x+1/2,y+1/2,z' '-x+1/2,-y+1/2,-z' 'x+1/2,-y+1/2,z+1/2' '-x+1/2,y+1/2,-z+1/2' 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 C21 H211 N31 1.127(7) 2.391(4) 3.205(8) 127.6(4) 1_555 ? # x,y,z