#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101114.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_1101114 _journal_name_full 'Inorg' _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Other, Anthony N.' 'Else, S. O.' _chemical_formula_sum 'C56 H48 Cu2 I2 N4' _chemical_formula_moiety 'C56 H48 Cu2 I2 N4' _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x,y+1/2,-z+1/2' 'x,-y+1/2,z+1/2' _cell_length_a 12.280(2) _cell_length_b 27.440(2) _cell_length_c 15.130(2) _cell_angle_alpha 90 _cell_angle_beta 100.82(2) _cell_angle_gamma 90 _cell_volume 5007.6(12) _cell_formula_units_Z 4 _chemical_formula_weight 1157.92 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.536 _diffrn_ambient_temperature 293 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens I1 I 0.61951(9) 0.00677(4) 0.91300(7) 0.1052 1.0000 Uani . . . . . . I2 I 0.59644(10) 0.12192(4) 1.11430(8) 0.1135 1.0000 Uani . . . . . . Cu3 Cu 0.89279(11) 0.13097(5) 0.67847(9) 0.0388 1.0000 Uani . . . . . . Cu4 Cu 0.53644(16) 0.04335(7) 1.04052(12) 0.0801 1.0000 Uani . . . . . . N1 N 0.9011(7) 0.1222(3) 0.8136(5) 0.0429 1.0000 Uani . . . . . . N2 N 0.8613(7) 0.0566(3) 0.6717(5) 0.0462 1.0000 Uani . . . . . . N3 N 0.7921(6) 0.1716(3) 0.5821(5) 0.0404 1.0000 Uani . . . . . . N4 N 1.0215(6) 0.1725(3) 0.6448(5) 0.0426 1.0000 Uani . . . . . . C1 C 0.9467(8) 0.1479(3) 0.8807(6) 0.0363 1.0000 Uani . . . . . . C2 C 0.8665(12) 0.0723(4) 0.8294(7) 0.0770 1.0000 Uani . . . . . . C3 C 0.8884(13) 0.0391(4) 0.7661(7) 0.0815 1.0000 Uani . . . . . . C4 C 0.8092(8) 0.0286(3) 0.6086(6) 0.0349 1.0000 Uani . . . . . . C5 C 0.6886(8) 0.1725(3) 0.5511(6) 0.0336 1.0000 Uani . . . . . . C6 C 0.8689(9) 0.2008(4) 0.5371(8) 0.0716 1.0000 Uani . . . . . . C7 C 0.9690(9) 0.2120(5) 0.5850(9) 0.0913 1.0000 Uani . . . . . . C8 C 1.1268(7) 0.1740(3) 0.6727(6) 0.0350 1.0000 Uani . . . . . . C11 C 0.9775(8) 0.1298(3) 0.9745(5) 0.0357 1.0000 Uani . . . . . . C12 C 1.0716(10) 0.1038(4) 1.0010(7) 0.0575 1.0000 Uani . . . . . . C13 C 1.0974(11) 0.0869(5) 1.0880(8) 0.0763 1.0000 Uani . . . . . . C14 C 1.0332(14) 0.0948(5) 1.1492(8) 0.0838 1.0000 Uani . . . . . . C15 C 0.9436(13) 0.1216(5) 1.1245(8) 0.0799 1.0000 Uani . . . . . . C16 C 0.9112(10) 0.1399(4) 1.0367(7) 0.0643 1.0000 Uani . . . . . . C21 C 0.9722(9) 0.2006(3) 0.8645(6) 0.0405 1.0000 Uani . . . . . . C22 C 1.0735(8) 0.2202(4) 0.8983(6) 0.0423 1.0000 Uani . . . . . . C23 C 1.0945(11) 0.2682(4) 0.8799(8) 0.0592 1.0000 Uani . . . . . . C24 C 1.0121(13) 0.2965(4) 0.8300(8) 0.0704 1.0000 Uani . . . . . . C25 C 0.9105(10) 0.2784(4) 0.7998(8) 0.0564 1.0000 Uani . . . . . . C26 C 0.8894(9) 0.2297(4) 0.8159(7) 0.0509 1.0000 Uani . . . . . . C31 C 0.7652(8) -0.0205(3) 0.6239(6) 0.0352 1.0000 Uani . . . . . . C32 C 0.8063(10) -0.0605(4) 0.5839(7) 0.0540 1.0000 Uani . . . . . . C33 C 0.7671(12) -0.1067(4) 0.5973(9) 0.0759 1.0000 Uani . . . . . . C34 C 0.6930(15) -0.1146(5) 0.6501(10) 0.0902 1.0000 Uani . . . . . . C35 C 0.6525(11) -0.0763(6) 0.6908(9) 0.0822 1.0000 Uani . . . . . . C36 C 0.6880(9) -0.0280(4) 0.6776(7) 0.0584 1.0000 Uani . . . . . . C41 C 0.7980(8) 0.0439(3) 0.5142(6) 0.0407 1.0000 Uani . . . . . . C42 C 0.8887(10) 0.0650(4) 0.4836(7) 0.0625 1.0000 Uani . . . . . . C43 C 0.8802(12) 0.0768(4) 0.3948(8) 0.0763 1.0000 Uani . . . . . . C44 C 0.7812(14) 0.0693(4) 0.3354(9) 0.0759 1.0000 Uani . . . . . . C45 C 0.6932(11) 0.0480(4) 0.3624(7) 0.0623 1.0000 Uani . . . . . . C46 C 0.7031(9) 0.0354(3) 0.4526(7) 0.0447 1.0000 Uani . . . . . . C51 C 0.6135(7) 0.1423(3) 0.5958(6) 0.0365 1.0000 Uani . . . . . . C52 C 0.6299(9) 0.1396(4) 0.6896(7) 0.0505 1.0000 Uani . . . . . . C53 C 0.5615(9) 0.1117(4) 0.7309(7) 0.0543 1.0000 Uani . . . . . . C54 C 0.4799(10) 0.0849(4) 0.6805(9) 0.0637 1.0000 Uani . . . . . . C55 C 0.4615(9) 0.0872(4) 0.5878(9) 0.0638 1.0000 Uani . . . . . . C56 C 0.5279(8) 0.1155(3) 0.5436(8) 0.0476 1.0000 Uani . . . . . . C61 C 0.6368(7) 0.2021(3) 0.4728(6) 0.0372 1.0000 Uani . . . . . . C62 C 0.6180(9) 0.1845(4) 0.3860(7) 0.0575 1.0000 Uani . . . . . . C63 C 0.5676(11) 0.2128(5) 0.3140(8) 0.0753 1.0000 Uani . . . . . . C64 C 0.5353(11) 0.2581(6) 0.3296(10) 0.0825 1.0000 Uani . . . . . . C65 C 0.5587(10) 0.2786(4) 0.4156(9) 0.0680 1.0000 Uani . . . . . . C66 C 0.6045(8) 0.2497(4) 0.4849(8) 0.0545 1.0000 Uani . . . . . . C71 C 1.2020(7) 0.2125(4) 0.6467(6) 0.0396 1.0000 Uani . . . . . . C72 C 1.2892(7) 0.1964(4) 0.6053(6) 0.0447 1.0000 Uani . . . . . . C73 C 1.3575(9) 0.2303(5) 0.5779(8) 0.0720 1.0000 Uani . . . . . . C74 C 1.3443(10) 0.2788(5) 0.5919(8) 0.0766 1.0000 Uani . . . . . . C75 C 1.2603(11) 0.2941(4) 0.6339(8) 0.0735 1.0000 Uani . . . . . . C76 C 1.1891(9) 0.2624(4) 0.6600(7) 0.0514 1.0000 Uani . . . . . . C81 C 1.1808(8) 0.1358(4) 0.7331(6) 0.0390 1.0000 Uani . . . . . . C82 C 1.2639(10) 0.1464(4) 0.8048(8) 0.0594 1.0000 Uani . . . . . . C83 C 1.3160(11) 0.1099(7) 0.8628(8) 0.0890 1.0000 Uani . . . . . . C84 C 1.2833(15) 0.0632(7) 0.8469(13) 0.1075 1.0000 Uani . . . . . . C85 C 1.2032(13) 0.0523(6) 0.7752(13) 0.0930 1.0000 Uani . . . . . . C86 C 1.1519(9) 0.0880(4) 0.7203(8) 0.0609 1.0000 Uani . . . . . . H21 H 0.7886 0.0722 0.8252 0.0500 1.0000 Uiso R . . . . . H22 H 0.9016 0.0621 0.8879 0.0500 1.0000 Uiso R . . . . . H31 H 0.9664 0.0340 0.7797 0.0500 1.0000 Uiso R . . . . . H32 H 0.8513 0.0093 0.7722 0.0500 1.0000 Uiso R . . . . . H61 H 0.8310 0.2294 0.5130 0.0500 1.0000 Uiso R . . . . . H62 H 0.8848 0.1812 0.4889 0.0500 1.0000 Uiso R . . . . . H71 H 1.0171 0.2233 0.5470 0.0500 1.0000 Uiso R . . . . . H72 H 0.9549 0.2379 0.6233 0.0500 1.0000 Uiso R . . . . . H12 H 1.1188 0.0975 0.9591 0.0500 1.0000 Uiso R . . . . . H13 H 1.1636 0.0683 1.1058 0.0500 1.0000 Uiso R . . . . . H14 H 1.0526 0.0833 1.2093 0.0500 1.0000 Uiso R . . . . . H15 H 0.8969 0.1269 1.1671 0.0500 1.0000 Uiso R . . . . . H16 H 0.8460 0.1591 1.0205 0.0500 1.0000 Uiso R . . . . . H87 H 1.1290 0.2005 0.9335 0.0500 1.0000 Uiso R . . . . . H23 H 1.1659 0.2816 0.9017 0.0500 1.0000 Uiso R . . . . . H24 H 1.0292 0.3294 0.8178 0.0500 1.0000 Uiso R . . . . . H25 H 0.8549 0.2991 0.7674 0.0500 1.0000 Uiso R . . . . . H26 H 0.8174 0.2169 0.7950 0.0500 1.0000 Uiso R . . . . . H88 H 0.8584 -0.0561 0.5455 0.0500 1.0000 Uiso R . . . . . H33 H 0.7956 -0.1342 0.5708 0.0500 1.0000 Uiso R . . . . . H34 H 0.6679 -0.1466 0.6584 0.0500 1.0000 Uiso R . . . . . H35 H 0.6006 -0.0823 0.7285 0.0500 1.0000 Uiso R . . . . . H36 H 0.6571 -0.0010 0.7036 0.0500 1.0000 Uiso R . . . . . H42 H 0.9567 0.0698 0.5244 0.0500 1.0000 Uiso R . . . . . H43 H 0.9402 0.0920 0.3735 0.0500 1.0000 Uiso R . . . . . H44 H 0.7737 0.0786 0.2739 0.0500 1.0000 Uiso R . . . . . H45 H 0.6265 0.0417 0.3213 0.0500 1.0000 Uiso R . . . . . H46 H 0.6418 0.0207 0.4725 0.0500 1.0000 Uiso R . . . . . H52 H 0.6875 0.1582 0.7245 0.0500 1.0000 Uiso R . . . . . H53 H 0.5712 0.1106 0.7946 0.0500 1.0000 Uiso R . . . . . H54 H 0.4351 0.0641 0.7088 0.0500 1.0000 Uiso R . . . . . H55 H 0.4019 0.0695 0.5539 0.0500 1.0000 Uiso R . . . . . H56 H 0.5162 0.1166 0.4798 0.0500 1.0000 Uiso R . . . . . H89 H 0.6384 0.1520 0.3747 0.0500 1.0000 Uiso R . . . . . H63 H 0.5552 0.2008 0.2540 0.0500 1.0000 Uiso R . . . . . H64 H 0.4964 0.2772 0.2816 0.0500 1.0000 Uiso R . . . . . H65 H 0.5431 0.3118 0.4256 0.0500 1.0000 Uiso R . . . . . H66 H 0.6161 0.2625 0.5445 0.0500 1.0000 Uiso R . . . . . H90 H 1.3004 0.1626 0.5963 0.0500 1.0000 Uiso R . . . . . H73 H 1.4170 0.2200 0.5501 0.0500 1.0000 Uiso R . . . . . H74 H 1.3909 0.3018 0.5709 0.0500 1.0000 Uiso R . . . . . H75 H 1.2548 0.3278 0.6464 0.0500 1.0000 Uiso R . . . . . H76 H 1.1295 0.2738 0.6864 0.0500 1.0000 Uiso R . . . . . H82 H 1.2860 0.1795 0.8141 0.0500 1.0000 Uiso R . . . . . H83 H 1.3735 0.1176 0.9126 0.0500 1.0000 Uiso R . . . . . H84 H 1.3167 0.0384 0.8870 0.0500 1.0000 Uiso R . . . . . H85 H 1.1858 0.0188 0.7657 0.0500 1.0000 Uiso R . . . . . H86 H 1.0946 0.0795 0.6714 0.0500 1.0000 Uiso 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 I1 0.1293(9) 0.1069(8) 0.1088(8) 0.0362(6) 0.0980(7) 0.0197(7) I2 0.1300(10) 0.0883(8) 0.1131(9) -0.0006(6) -0.0004(7) 0.0323(7) Cu3 0.0461(9) 0.0364(8) 0.0368(7) 0.0100(6) 0.0148(7) -0.0118(7) Cu4 0.0907(15) 0.0800(14) 0.0760(13) 0.0272(10) 0.0321(11) 0.0288(11) N1 0.068(6) 0.029(5) 0.035(4) 0.007(3) 0.019(4) -0.018(4) N2 0.078(7) 0.029(5) 0.031(4) 0.000(3) 0.010(4) -0.010(4) N3 0.033(5) 0.040(5) 0.051(5) 0.026(4) 0.016(4) -0.004(4) N4 0.021(5) 0.063(6) 0.044(5) 0.030(4) 0.004(4) -0.006(4) C1 0.053(6) 0.035(6) 0.025(5) 0.007(4) 0.018(5) -0.007(5) C2 0.150(13) 0.042(7) 0.044(6) 0.005(5) 0.031(7) -0.048(8) C3 0.167(14) 0.034(7) 0.039(7) 0.013(5) 0.007(8) -0.020(8) C4 0.046(6) 0.023(5) 0.042(6) 0.000(4) 0.024(5) 0.005(5) C5 0.034(6) 0.026(5) 0.046(6) 0.005(4) 0.019(5) 0.006(4) C6 0.048(8) 0.075(9) 0.096(9) 0.063(7) 0.025(7) -0.004(6) C7 0.035(8) 0.143(13) 0.092(10) 0.083(9) 0.003(7) -0.022(8) C8 0.028(6) 0.045(6) 0.036(5) 0.006(4) 0.016(5) -0.005(5) C11 0.050(6) 0.029(5) 0.031(5) -0.001(4) 0.015(4) -0.007(5) C12 0.075(9) 0.049(7) 0.053(7) 0.010(5) 0.023(6) 0.006(6) C13 0.078(10) 0.079(10) 0.063(8) 0.017(7) -0.010(7) 0.013(8) C14 0.152(15) 0.057(9) 0.050(7) 0.008(6) 0.038(9) 0.016(9) C15 0.131(13) 0.069(9) 0.053(7) -0.006(7) 0.054(8) 0.009(9) C16 0.088(9) 0.064(8) 0.049(6) 0.010(6) 0.035(6) 0.017(7) C21 0.062(7) 0.035(6) 0.030(5) -0.012(4) 0.022(5) -0.006(5) C22 0.046(7) 0.044(7) 0.038(5) -0.015(4) 0.013(5) -0.014(5) C23 0.082(9) 0.042(7) 0.061(7) -0.018(6) 0.034(7) -0.036(7) C24 0.120(12) 0.023(7) 0.078(9) 0.003(6) 0.045(9) -0.015(8) C25 0.073(9) 0.024(6) 0.077(8) 0.004(5) 0.024(7) 0.000(6) C26 0.047(7) 0.052(7) 0.053(7) 0.001(5) 0.006(6) -0.014(6) C31 0.041(6) 0.027(5) 0.036(5) -0.003(4) 0.002(5) -0.004(4) C32 0.076(8) 0.037(7) 0.046(6) -0.005(5) 0.005(6) 0.014(6) C33 0.107(12) 0.034(8) 0.074(9) 0.001(6) -0.017(9) 0.013(7) C34 0.134(15) 0.034(8) 0.085(11) 0.020(7) -0.027(10) -0.022(9) C35 0.064(9) 0.093(12) 0.086(10) 0.034(9) 0.006(8) -0.030(8) C36 0.064(8) 0.047(7) 0.071(8) 0.008(6) 0.031(7) 0.002(6) C41 0.048(7) 0.031(6) 0.048(6) -0.007(4) 0.021(5) 0.003(5) C42 0.061(8) 0.075(8) 0.056(7) 0.005(6) 0.023(6) -0.022(6) C43 0.099(11) 0.085(10) 0.057(8) 0.000(7) 0.047(8) -0.034(8) C44 0.135(13) 0.049(8) 0.053(8) 0.006(6) 0.042(9) 0.003(8) C45 0.082(9) 0.058(8) 0.040(6) 0.008(5) -0.006(6) 0.006(7) C46 0.044(7) 0.039(6) 0.049(6) 0.008(5) 0.005(5) 0.006(5) C51 0.031(6) 0.031(6) 0.052(6) 0.004(4) 0.020(5) 0.000(4) C52 0.052(7) 0.055(7) 0.048(6) 0.000(5) 0.019(5) -0.014(6) C53 0.056(7) 0.062(8) 0.052(7) 0.013(5) 0.029(6) -0.005(6) C54 0.050(8) 0.047(8) 0.103(10) 0.019(7) 0.038(8) 0.000(6) C55 0.037(7) 0.050(7) 0.106(10) 0.007(7) 0.016(7) -0.021(6) C56 0.035(6) 0.040(6) 0.068(7) 0.004(5) 0.009(6) -0.009(5) C61 0.033(6) 0.037(6) 0.045(6) 0.013(4) 0.017(5) 0.005(5) C62 0.069(8) 0.051(7) 0.056(7) -0.003(6) 0.020(6) 0.012(6) C63 0.092(10) 0.091(11) 0.039(7) 0.005(7) 0.001(7) 0.012(9) C64 0.063(9) 0.111(13) 0.071(10) 0.051(9) 0.005(8) 0.003(9) C65 0.072(9) 0.054(8) 0.083(10) 0.029(7) 0.027(8) 0.028(7) C66 0.042(7) 0.058(8) 0.069(8) 0.005(6) 0.025(6) 0.001(6) C71 0.028(6) 0.052(7) 0.042(5) 0.007(5) 0.013(5) 0.005(5) C72 0.030(6) 0.053(7) 0.056(6) 0.000(5) 0.019(5) -0.003(5) C73 0.036(7) 0.091(11) 0.094(10) 0.025(8) 0.027(7) -0.006(7) C74 0.062(9) 0.078(10) 0.090(10) 0.030(8) 0.015(8) -0.040(8) C75 0.100(11) 0.038(7) 0.083(9) 0.001(6) 0.020(8) -0.015(7) C76 0.052(7) 0.043(7) 0.064(7) 0.006(5) 0.025(6) 0.008(6) C81 0.032(6) 0.047(7) 0.041(5) 0.005(5) 0.013(5) 0.001(5) C82 0.059(8) 0.058(8) 0.065(8) 0.009(6) 0.023(7) -0.002(6) C83 0.066(9) 0.156(15) 0.048(7) 0.041(9) 0.016(7) 0.040(10) C84 0.096(13) 0.093(13) 0.157(17) 0.090(13) 0.084(13) 0.063(12) C85 0.071(11) 0.061(10) 0.160(17) 0.039(11) 0.056(11) 0.027(9) C86 0.051(7) 0.048(8) 0.089(9) 0.004(7) 0.025(7) 0.001(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I1 . Cu4 2_657 2.561(2) yes I1 . Cu4 . 2.551(2) yes I2 . Cu4 . 2.476(2) yes Cu3 . N1 . 2.043(7) yes Cu3 . N2 . 2.077(7) yes Cu3 . N3 . 2.054(8) yes Cu3 . N4 . 2.088(7) yes Cu3 . C2 . 2.861(9) yes Cu3 . C3 . 2.853(10) yes Cu3 . C6 . 2.845(10) yes Cu4 . Cu4 2_657 2.749(4) yes N1 . C1 . 1.275(11) yes N1 . C2 . 1.466(11) yes N2 . C3 . 1.483(11) yes N2 . C4 . 1.296(11) yes N3 . C5 . 1.270(11) yes N3 . C6 . 1.496(10) yes N4 . C7 . 1.479(12) yes N4 . C8 . 1.283(11) yes C1 . C11 . 1.484(11) yes C1 . C21 . 1.510(12) yes C2 . C3 . 1.385(14) yes C2 . H21 . 0.947 no C2 . H22 . 0.951 no C3 . H31 . 0.951 no C3 . H32 . 0.949 no C4 . C31 . 1.486(12) yes C4 . C41 . 1.471(12) yes C5 . C51 . 1.494(11) yes C5 . C61 . 1.477(12) yes C6 . C7 . 1.340(14) yes C6 . H61 . 0.950 no C6 . H62 . 0.955 no C7 . H71 . 0.950 no C7 . H72 . 0.953 no C8 . C71 . 1.503(12) yes C8 . C81 . 1.466(12) yes C11 . C12 . 1.354(13) yes C11 . C16 . 1.383(12) yes C12 . C13 . 1.375(14) yes C12 . H12 . 0.952 no C13 . C14 . 1.342(16) yes C13 . H13 . 0.955 no C14 . C15 . 1.317(17) yes C14 . H14 . 0.950 no C15 . C16 . 1.406(15) yes C15 . H15 . 0.951 no C16 . H16 . 0.951 no C21 . C22 . 1.364(13) yes C21 . C26 . 1.390(13) yes C22 . C23 . 1.379(13) yes C22 . H87 . 0.951 no C23 . C24 . 1.383(16) yes C23 . H23 . 0.951 no C24 . C25 . 1.341(16) yes C24 . H24 . 0.953 no C25 . C26 . 1.391(13) yes C25 . H25 . 0.950 no C26 . H26 . 0.949 no C31 . C32 . 1.393(12) yes C31 . C36 . 1.374(12) yes C32 . C33 . 1.386(16) yes C32 . H88 . 0.949 no C33 . C34 . 1.337(19) yes C33 . H33 . 0.951 no C34 . C35 . 1.358(18) yes C34 . H34 . 0.947 no C35 . C36 . 1.422(15) yes C35 . H35 . 0.946 no C36 . H36 . 0.951 no C41 . C42 . 1.409(13) yes C41 . C46 . 1.369(13) yes C42 . C43 . 1.366(15) yes C42 . H42 . 0.950 no C43 . C44 . 1.385(17) yes C43 . H43 . 0.954 no C44 . C45 . 1.358(16) yes C44 . H44 . 0.952 no C45 . C46 . 1.390(13) yes C45 . H45 . 0.947 no C46 . H46 . 0.951 no C51 . C52 . 1.397(13) yes C51 . C56 . 1.398(13) yes C52 . C53 . 1.372(12) yes C52 . H52 . 0.948 no C53 . C54 . 1.356(15) yes C53 . H53 . 0.949 no C54 . C55 . 1.380(16) yes C54 . H54 . 0.949 no C55 . C56 . 1.386(13) yes C55 . H55 . 0.945 no C56 . H56 . 0.949 no C61 . C62 . 1.377(13) yes C61 . C66 . 1.388(13) yes C62 . C63 . 1.386(15) yes C62 . H89 . 0.950 no C63 . C64 . 1.339(17) yes C63 . H63 . 0.951 no C64 . C65 . 1.397(17) yes C64 . H64 . 0.949 no C65 . C66 . 1.350(14) yes C65 . H65 . 0.949 no C66 . H66 . 0.953 no C71 . C72 . 1.410(11) yes C71 . C76 . 1.397(13) yes C72 . C73 . 1.368(14) yes C72 . H90 . 0.951 no C73 . C74 . 1.363(16) yes C73 . H73 . 0.952 no C74 . C75 . 1.374(16) yes C74 . H74 . 0.946 no C75 . C76 . 1.344(14) yes C75 . H75 . 0.949 no C76 . H76 . 0.950 no C81 . C82 . 1.374(14) yes C81 . C86 . 1.364(13) yes C82 . C83 . 1.404(16) yes C82 . H82 . 0.951 no C83 . C84 . 1.35(2) yes C83 . H83 . 0.955 no C84 . C85 . 1.35(2) yes C84 . H84 . 0.952 no C85 . C86 . 1.361(17) yes C85 . H85 . 0.949 no C86 . H86 . 0.949 no _cod_database_code 1101114