#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300916.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4300916 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 _publ_section_title ; Size and Shape Selectivity of Host Networks Built Based on the Tunable Secondary Building Units ; _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _[local]_cod_cif_authors_sg_H-M 'I 41/a' loop_ _publ_author_name 'Lah, Myoung Soo' 'Moon, Dohyn' _chemical_formula_sum 'C42 H40 Mn3 N9 O10' _chemical_formula_weight 995.65 _symmetry_cell_setting Tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 39.852(4) _cell_length_b 39.852(4) _cell_length_c 17.749(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 28188(5) _cell_formula_units_Z 16 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 0.938 _diffrn_ambient_temperature 173(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1A Mn 1.077079(11) 0.043359(11) 0.16736(3) 0.06065(15) Uani 1 1 d . . . O1A O 1.09929(5) 0.01382(6) 0.23098(15) 0.0781(7) Uani 1 1 d . . . O2A O 1.00037(5) 0.02194(6) 0.31686(11) 0.0699(6) Uani 1 1 d . . . O3A O 1.04745(5) 0.07064(4) 0.10825(11) 0.0619(6) Uani 1 1 d . . . O4A O 1.08857(7) 0.08743(8) 0.2393(2) 0.1204(12) Uani 1 1 d . . . N1A N 1.03576(5) 0.03628(6) 0.22209(14) 0.0519(6) Uani 1 1 d . . . N2A N 1.00755(5) 0.05250(6) 0.19026(13) 0.0511(6) Uani 1 1 d . . . N3A N 1.10579(14) 0.14123(16) 0.2784(3) 0.1504(19) Uani 1 1 d D . . C1A C 1.08827(10) -0.00154(10) 0.2913(3) 0.0892(12) Uani 1 1 d . . . C2A C 1.11153(12) -0.02251(12) 0.3328(3) 0.1209(16) Uani 1 1 d . . . H2A H 1.1333 -0.0257 0.3124 0.145 Uiso 1 1 calc R . . C3A C 1.10414(15) -0.03744(16) 0.3973(4) 0.155(2) Uani 1 1 d . . . H3A H 1.1197 -0.0520 0.4214 0.186 Uiso 1 1 calc R . . C4A C 1.07286(16) -0.03110(16) 0.4287(3) 0.155(2) Uani 1 1 d . . . H4A H 1.0678 -0.0393 0.4776 0.186 Uiso 1 1 calc R . . C5A C 1.04946(11) -0.01325(13) 0.3902(3) 0.1213(17) Uani 1 1 d . . . H5A H 1.0274 -0.0118 0.4100 0.146 Uiso 1 1 calc R . . C6A C 1.05657(9) 0.00272(9) 0.3240(2) 0.0763(10) Uani 1 1 d . . . C7A C 1.02987(8) 0.02138(8) 0.28650(19) 0.0590(8) Uani 1 1 d . . . C8A C 1.01627(8) 0.06966(7) 0.13159(19) 0.0525(8) Uani 1 1 d . . . C9A C 0.99039(8) 0.08932(7) 0.08809(18) 0.0695(9) Uani 1 1 d . . . H9A1 H 0.9920 0.0836 0.0345 0.104 Uiso 1 1 calc R . . H9A2 H 0.9945 0.1134 0.0948 0.104 Uiso 1 1 calc R . . H9A3 H 0.9679 0.0837 0.1068 0.104 Uiso 1 1 calc R . . C10A C 1.0939(5) 0.1155(5) 0.2243(12) 0.532(13) Uani 1 1 d . . . H10A H 1.0903 0.1224 0.1736 0.638 Uiso 1 1 calc R . . C11A C 1.1154(3) 0.1327(2) 0.3601(5) 0.310(6) Uani 1 1 d D . . H11A H 1.1390 0.1257 0.3619 0.464 Uiso 1 1 calc R . . H11B H 1.1012 0.1143 0.3784 0.464 Uiso 1 1 calc R . . H11C H 1.1122 0.1525 0.3920 0.464 Uiso 1 1 calc R . . C12A C 1.1177(2) 0.17065(18) 0.2492(4) 0.213(4) Uani 1 1 d . . . H12A H 1.1412 0.1678 0.2347 0.320 Uiso 1 1 calc R . . H12B H 1.1159 0.1884 0.2872 0.320 Uiso 1 1 calc R . . H12C H 1.1045 0.1768 0.2047 0.320 Uiso 1 1 calc R . . Mn1B Mn 0.961562(11) 0.034763(12) 0.25363(3) 0.05791(14) Uani 1 1 d . . . O1B O 0.95323(5) 0.07658(6) 0.29547(12) 0.0712(6) Uani 1 1 d . . . O2B O 0.88524(5) 0.06626(4) 0.11196(11) 0.0535(5) Uani 1 1 d . . . O3B O 0.96426(5) -0.00766(5) 0.20187(11) 0.0596(5) Uani 1 1 d . . . N1B N 0.92474(6) 0.03981(6) 0.18378(13) 0.0521(6) Uani 1 1 d . . . N2B N 0.91988(6) 0.01269(6) 0.13596(15) 0.0664(7) Uani 1 1 d . . . N3B N 0.93028(7) 0.00879(8) 0.34372(17) 0.0815(9) Uani 1 1 d . . . C1B C 0.92960(9) 0.09945(9) 0.2785(2) 0.0757(10) Uani 1 1 d . . . C2B C 0.92744(10) 0.12809(11) 0.3236(2) 0.0976(13) Uani 1 1 d . . . H2B H 0.9426 0.1308 0.3644 0.117 Uiso 1 1 calc R . . C3B C 0.90390(13) 0.15240(11) 0.3103(3) 0.1146(15) Uani 1 1 d . . . H3B H 0.9036 0.1719 0.3410 0.137 Uiso 1 1 calc R . . C4B C 0.88061(10) 0.14926(9) 0.2533(2) 0.0974(13) Uani 1 1 d . . . H4B H 0.8638 0.1658 0.2453 0.117 Uiso 1 1 calc R . . C5B C 0.88286(9) 0.12055(8) 0.2077(2) 0.0735(10) Uani 1 1 d . . . H5B H 0.8673 0.1180 0.1676 0.088 Uiso 1 1 calc R . . C6B C 0.90633(7) 0.09625(7) 0.21822(18) 0.0559(8) Uani 1 1 d . . . C7B C 0.90549(7) 0.06642(8) 0.16763(18) 0.0541(8) Uani 1 1 d . . . C8B C 0.94073(8) -0.01124(8) 0.15187(19) 0.0678(9) Uani 1 1 d . . . C9B C 0.93864(10) -0.04424(8) 0.1096(2) 0.0998(13) Uani 1 1 d . . . H9B1 H 0.9461 -0.0625 0.1426 0.150 Uiso 1 1 calc R . . H9B2 H 0.9531 -0.0433 0.0650 0.150 Uiso 1 1 calc R . . H9B3 H 0.9154 -0.0482 0.0940 0.150 Uiso 1 1 calc R . . C10B C 0.94100(10) -0.02020(13) 0.3704(3) 0.1218(17) Uani 1 1 d . . . H10B H 0.9621 -0.0287 0.3543 0.146 Uiso 1 1 calc R . . C11B C 0.92091(14) -0.03947(17) 0.4244(3) 0.192(3) Uani 1 1 d . . . H11D H 0.9297 -0.0592 0.4470 0.230 Uiso 1 1 calc R . . C12B C 0.88997(14) -0.02874(17) 0.4416(3) 0.156(2) Uani 1 1 d . . . C13B C 0.87942(10) -0.00126(15) 0.4099(3) 0.1304(19) Uani 1 1 d . . . H13B H 0.8572 0.0061 0.4202 0.157 Uiso 1 1 calc R . . C14B C 0.89950(9) 0.01820(11) 0.3609(2) 0.0953(13) Uani 1 1 d . . . H14B H 0.8907 0.0383 0.3400 0.114 Uiso 1 1 calc R . . C15B C 0.8673(2) -0.0523(4) 0.4878(5) 0.369(8) Uani 1 1 d . . . H15A H 0.8438 -0.0488 0.4717 0.443 Uiso 1 1 calc R . . H15B H 0.8733 -0.0758 0.4755 0.443 Uiso 1 1 calc R . . Mn1C Mn 0.886802(10) 0.028296(10) 0.03967(3) 0.04918(13) Uani 1 1 d . . . O1C O 0.84889(4) 0.00753(5) 0.07567(11) 0.0576(5) Uani 1 1 d . . . O2C O 0.88227(4) -0.05260(5) -0.10765(12) 0.0638(6) Uani 1 1 d . . . O3C O 0.92781(5) 0.04325(5) -0.00546(13) 0.0775(7) Uani 1 1 d . . . N1C N 0.89344(5) -0.00757(5) -0.03408(13) 0.0486(6) Uani 1 1 d . . . N2C N 0.92335(6) -0.00474(6) -0.07542(14) 0.0608(7) Uani 1 1 d . . . N3C N 0.85721(8) 0.05868(7) -0.04469(17) 0.0847(9) Uani 1 1 d . . . C1C C 0.83077(7) -0.01763(7) 0.04565(17) 0.0516(7) Uani 1 1 d . . . C2C C 0.80007(8) -0.02458(8) 0.07779(18) 0.0649(9) Uani 1 1 d . . . H2C H 0.7930 -0.0118 0.1201 0.078 Uiso 1 1 calc R . . C3C C 0.77974(8) -0.04894(9) 0.05111(19) 0.0720(10) Uani 1 1 d . . . H3C H 0.7586 -0.0528 0.0743 0.086 Uiso 1 1 calc R . . C4C C 0.78949(7) -0.06861(8) -0.01046(17) 0.0560(8) Uani 1 1 d . . . H4C H 0.7752 -0.0858 -0.0292 0.067 Uiso 1 1 calc R . . C5C C 0.82001(6) -0.06263(7) -0.04300(17) 0.0498(7) Uani 1 1 d . . . H5C H 0.8270 -0.0759 -0.0846 0.060 Uiso 1 1 calc R . . C6C C 0.84133(6) -0.03709(6) -0.01598(15) 0.0424(7) Uani 1 1 d . . . C7C C 0.87358(7) -0.03241(7) -0.05398(17) 0.0481(7) Uani 1 1 d . . . C8C C 0.93885(8) 0.02198(9) -0.0562(2) 0.0823(11) Uani 1 1 d . . . C9C C 0.97391(10) 0.03077(11) -0.0878(3) 0.1304(19) Uani 1 1 d . . . H9C1 H 0.9802 0.0143 -0.1262 0.196 Uiso 1 1 calc R . . H9C2 H 0.9904 0.0304 -0.0469 0.196 Uiso 1 1 calc R . . H9C3 H 0.9733 0.0532 -0.1105 0.196 Uiso 1 1 calc R . . C10C C 0.83015(10) 0.07672(9) -0.02447(19) 0.0818(11) Uani 1 1 d . . . H10C H 0.8239 0.0768 0.0272 0.098 Uiso 1 1 calc R . . C11C C 0.81138(14) 0.09471(12) -0.0729(2) 0.146(2) Uani 1 1 d . . . H11E H 0.7909 0.1049 -0.0577 0.176 Uiso 1 1 calc R . . C12C C 0.82320(19) 0.09756(16) -0.1446(3) 0.201(4) Uani 1 1 d . . . C13C C 0.85288(17) 0.08127(15) -0.1669(3) 0.181(3) Uani 1 1 d . . . H13C H 0.8635 0.0857 -0.2137 0.217 Uiso 1 1 calc R . . C14C C 0.86527(15) 0.05871(14) -0.1165(3) 0.179(3) Uani 1 1 d . . . H14C H 0.8805 0.0421 -0.1342 0.215 Uiso 1 1 calc R . . C15C C 0.7992(3) 0.1186(3) -0.2031(3) 0.405(10) Uani 1 1 d . . . H15C H 0.7758 0.1119 -0.1923 0.486 Uiso 1 1 calc R . . H15D H 0.8012 0.1425 -0.1891 0.486 Uiso 1 1 calc R . . 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 Mn1A 0.0435(3) 0.0590(3) 0.0794(4) -0.0198(3) 0.0099(3) -0.0085(2) O1A 0.0452(13) 0.0930(18) 0.0961(19) -0.0058(15) 0.0010(13) -0.0033(12) O2A 0.0566(13) 0.1078(18) 0.0452(13) -0.0040(12) 0.0003(11) -0.0074(12) O3A 0.0646(14) 0.0469(12) 0.0742(15) -0.0013(10) 0.0212(12) -0.0090(10) O4A 0.0773(17) 0.115(2) 0.169(3) -0.079(2) 0.0301(19) -0.0278(17) N1A 0.0413(14) 0.0617(16) 0.0526(16) -0.0046(13) -0.0057(12) -0.0101(12) N2A 0.0437(14) 0.0613(16) 0.0483(15) -0.0020(13) 0.0018(12) -0.0016(12) N3A 0.156(4) 0.141(4) 0.155(5) -0.064(4) 0.001(4) 0.005(4) C1A 0.056(2) 0.099(3) 0.113(3) -0.015(3) -0.033(3) -0.002(2) C2A 0.088(3) 0.121(4) 0.154(5) 0.008(4) -0.043(3) 0.014(3) C3A 0.101(4) 0.196(6) 0.168(6) 0.079(5) -0.042(4) -0.007(4) C4A 0.131(5) 0.218(6) 0.116(4) 0.062(4) -0.051(4) -0.015(5) C5A 0.078(3) 0.195(5) 0.091(3) 0.042(3) -0.027(3) -0.006(3) C6A 0.060(2) 0.102(3) 0.066(2) 0.009(2) -0.026(2) -0.015(2) C7A 0.0484(19) 0.080(2) 0.049(2) -0.0086(18) -0.0069(17) -0.0108(17) C8A 0.0514(19) 0.0421(17) 0.064(2) -0.0152(16) 0.0019(17) -0.0040(15) C9A 0.077(2) 0.0542(19) 0.077(2) 0.0085(18) 0.0050(19) -0.0083(18) C10A 0.42(2) 0.55(3) 0.62(3) 0.06(3) 0.17(2) -0.07(2) C11A 0.426(16) 0.278(11) 0.224(10) 0.000(9) -0.050(11) -0.052(10) C12A 0.266(9) 0.117(5) 0.256(9) -0.045(5) 0.034(7) -0.023(6) Mn1B 0.0436(3) 0.0779(3) 0.0523(3) -0.0076(3) 0.0032(2) -0.0059(2) O1B 0.0601(14) 0.0896(16) 0.0639(15) -0.0226(13) -0.0023(12) -0.0018(13) O2B 0.0474(11) 0.0476(11) 0.0656(13) -0.0097(10) -0.0078(11) 0.0054(9) O3B 0.0435(11) 0.0724(14) 0.0627(13) -0.0048(11) -0.0081(11) 0.0023(10) N1B 0.0481(14) 0.0517(15) 0.0563(16) -0.0149(13) 0.0008(12) 0.0022(12) N2B 0.0561(16) 0.0577(16) 0.086(2) -0.0231(15) -0.0182(15) 0.0086(14) N3B 0.0540(18) 0.106(2) 0.084(2) 0.0184(19) 0.0139(16) 0.0019(17) C1B 0.068(2) 0.081(3) 0.078(3) -0.029(2) 0.007(2) -0.010(2) C2B 0.101(3) 0.100(3) 0.092(3) -0.053(3) -0.012(2) 0.017(3) C3B 0.144(4) 0.097(3) 0.103(4) -0.051(3) -0.009(3) 0.007(3) C4B 0.097(3) 0.074(3) 0.121(3) -0.044(3) -0.010(3) 0.016(2) C5B 0.073(2) 0.065(2) 0.083(3) -0.022(2) 0.004(2) -0.0170(19) C6B 0.0484(18) 0.0502(18) 0.069(2) -0.0139(17) 0.0032(17) 0.0037(15) C7B 0.0410(17) 0.064(2) 0.057(2) -0.0082(17) 0.0055(16) -0.0170(16) C8B 0.055(2) 0.064(2) 0.084(3) -0.0146(19) -0.0147(19) 0.0001(18) C9B 0.099(3) 0.067(2) 0.134(4) -0.029(2) -0.046(3) 0.017(2) C10B 0.072(3) 0.142(4) 0.151(4) 0.054(4) 0.038(3) 0.013(3) C11B 0.105(4) 0.268(7) 0.203(6) 0.158(6) 0.039(4) 0.003(5) C12B 0.091(4) 0.227(6) 0.149(5) 0.108(5) 0.049(3) 0.004(4) C13B 0.071(3) 0.212(6) 0.109(4) 0.073(4) 0.034(3) 0.023(3) C14B 0.068(2) 0.144(4) 0.074(3) 0.031(3) 0.016(2) 0.004(3) C15B 0.183(7) 0.72(2) 0.202(9) 0.141(12) 0.106(7) -0.110(10) Mn1C 0.0413(2) 0.0448(3) 0.0615(3) -0.0081(2) 0.0007(2) -0.0008(2) O1C 0.0509(11) 0.0638(13) 0.0580(13) -0.0197(11) 0.0048(10) -0.0114(10) O2C 0.0456(11) 0.0579(12) 0.0879(16) -0.0280(12) 0.0180(11) -0.0141(10) O3C 0.0673(14) 0.0573(13) 0.1080(18) -0.0326(13) 0.0324(13) -0.0219(11) N1C 0.0348(12) 0.0477(14) 0.0632(16) -0.0071(12) -0.0001(12) -0.0031(11) N2C 0.0476(14) 0.0472(14) 0.0877(19) -0.0254(14) 0.0180(14) -0.0152(12) N3C 0.119(2) 0.079(2) 0.0564(19) -0.0106(16) -0.0028(18) 0.0501(19) C1C 0.0490(18) 0.0502(18) 0.0557(19) -0.0051(16) -0.0039(16) -0.0015(15) C2C 0.0537(19) 0.075(2) 0.066(2) -0.0167(18) 0.0168(17) -0.0203(17) C3C 0.0492(19) 0.093(3) 0.074(2) -0.006(2) 0.0156(18) -0.0191(19) C4C 0.0458(17) 0.064(2) 0.058(2) -0.0066(17) 0.0037(15) -0.0153(15) C5C 0.0415(16) 0.0462(16) 0.062(2) -0.0002(15) -0.0028(15) -0.0032(14) C6C 0.0365(15) 0.0404(15) 0.0503(19) -0.0013(13) -0.0001(13) -0.0034(13) C7C 0.0446(17) 0.0416(16) 0.058(2) -0.0014(15) 0.0000(15) -0.0002(14) C8C 0.063(2) 0.070(2) 0.113(3) -0.034(2) 0.038(2) -0.0175(19) C9C 0.100(3) 0.124(3) 0.168(4) -0.077(3) 0.086(3) -0.046(3) C10C 0.109(3) 0.085(3) 0.051(2) -0.007(2) -0.006(2) 0.036(2) C11C 0.229(6) 0.152(4) 0.058(3) -0.015(3) -0.020(3) 0.144(4) C12C 0.301(8) 0.227(6) 0.075(4) 0.009(4) -0.005(4) 0.207(7) C13C 0.279(7) 0.187(5) 0.075(3) 0.019(4) 0.020(4) 0.146(6) C14C 0.267(7) 0.205(6) 0.065(3) 0.043(3) 0.037(4) 0.175(5) C15C 0.574(17) 0.561(18) 0.079(4) 0.080(7) 0.085(8) 0.482(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1A O1A 1.856(3) . ? Mn1A O3A 1.918(2) . ? Mn1A N1A 1.932(2) . ? Mn1A O2C 1.9706(19) 9_755 ? Mn1A O4A 2.220(3) . ? Mn1A N2C 2.243(2) 9_755 ? O1A C1A 1.308(5) . ? O2A C7A 1.294(3) . ? O2A Mn1B 1.978(2) . ? O3A C8A 1.310(3) . ? O4A C10A 1.17(2) . ? N1A C7A 1.309(4) . ? N1A N2A 1.415(3) . ? N2A C8A 1.293(3) . ? N2A Mn1B 2.263(2) . ? N3A C12A 1.367(7) . ? N3A C10A 1.48(2) . ? N3A C11A 1.537(9) . ? C1A C6A 1.401(5) . ? C1A C2A 1.449(5) . ? C2A C3A 1.325(6) . ? C3A C4A 1.388(7) . ? C4A C5A 1.357(6) . ? C5A C6A 1.367(5) . ? C6A C7A 1.459(4) . ? C8A C9A 1.508(4) . ? Mn1B O1B 1.854(2) . ? Mn1B O3B 1.927(2) . ? Mn1B N1B 1.932(2) . ? Mn1B N3B 2.276(3) . ? O1B C1B 1.345(4) . ? O2B C7B 1.276(3) . ? O2B Mn1C 1.9848(18) . ? O3B C8B 1.299(3) . ? N1B C7B 1.340(4) . ? N1B N2B 1.388(3) . ? N2B C8B 1.296(4) . ? N2B Mn1C 2.246(3) . ? N3B C14B 1.318(4) . ? N3B C10B 1.319(5) . ? C1B C2B 1.397(4) . ? C1B C6B 1.422(4) . ? C2B C3B 1.369(5) . ? C3B C4B 1.378(5) . ? C4B C5B 1.404(4) . ? C5B C6B 1.359(4) . ? C6B C7B 1.490(4) . ? C8B C9B 1.516(4) . ? C10B C11B 1.467(6) . ? C11B C12B 1.340(7) . ? C12B C13B 1.301(6) . ? C12B C15B 1.540(9) . ? C13B C14B 1.414(5) . ? C15B C15C 1.057(9) 4 ? Mn1C O1C 1.8372(18) . ? Mn1C O3C 1.915(2) . ? Mn1C N1C 1.956(2) . ? Mn1C N3C 2.258(3) . ? O1C C1C 1.346(3) . ? O2C C7C 1.294(3) . ? O2C Mn1A 1.9706(19) 9_755 ? O3C C8C 1.313(3) . ? N1C C7C 1.316(3) . ? N1C N2C 1.404(3) . ? N2C C8C 1.277(4) . ? N2C Mn1A 2.243(2) 9_755 ? N3C C14C 1.315(4) . ? N3C C10C 1.345(4) . ? C1C C2C 1.378(4) . ? C1C C6C 1.405(4) . ? C2C C3C 1.350(4) . ? C3C C4C 1.400(4) . ? C4C C5C 1.367(4) . ? C5C C6C 1.410(3) . ? C6C C7C 1.463(4) . ? C8C C9C 1.546(4) . ? C10C C11C 1.346(5) . ? C11C C12C 1.363(6) . ? C12C C13C 1.406(7) . ? C12C C15C 1.640(7) . ? C13C C14C 1.360(6) . ? C15C C15B 1.057(9) 3_544 ?