#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102022.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2102022 loop_ _publ_author_name 'O'Leary, Brian' 'Spalding, Trevor R.' 'Ferguson, George' 'Glidewell, Christopher' _publ_section_title ; Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 273 _journal_page_last 286 _journal_paper_doi 10.1107/S0108768199013051 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'C24 H22 O3 Si2, C10 H8 N2' _chemical_formula_sum 'C34 H30 N2 O3 Si2' _chemical_formula_weight 570.78 _chemical_name_systematic ; 1,1,3,3-Tetraphenyldisiloxane-1,3-diol--2,2'-bipyridyl (1/1) ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.57(2) _cell_angle_beta 100.519(13) _cell_angle_gamma 93.80(3) _cell_formula_units_Z 2 _cell_length_a 8.9245(8) _cell_length_b 10.1900(17) _cell_length_c 17.3660(19) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294.0(10) _cell_measurement_theta_max 19.25 _cell_measurement_theta_min 9.30 _cell_volume 1523.5(4) _computing_cell_refinement 'SET4 & CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)' _computing_data_collection 'CAD-4-PC Software (Enraf-Nonius, 1992)' _computing_data_reduction 'DATRD2 in NRCVAX96 (Gabe et al., 1989)' _computing_molecular_graphics 'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)' _computing_publication_material 'NRCVAX96, SHELXL97 and WordPerfect macro PREP8 (Ferguson, 1998)' _computing_structure_refinement 'NRCVAX96 and SHELXL97 (Sheldrick, 1997b)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 294.0(10) _diffrn_measured_fraction_theta_full .998 _diffrn_measured_fraction_theta_max .998 _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .000 _diffrn_reflns_av_sigmaI/netI .0173 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 6633 _diffrn_reflns_theta_full 26.93 _diffrn_reflns_theta_max 26.93 _diffrn_reflns_theta_min 2.03 _diffrn_standards_decay_% 2.8 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .153 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 1.0000 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.244 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 600 _exptl_crystal_size_max .38 _exptl_crystal_size_mid .36 _exptl_crystal_size_min .33 _refine_diff_density_max .279 _refine_diff_density_min -.213 _refine_ls_extinction_coef .0078(14) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 376 _refine_ls_number_reflns 6633 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.104 _refine_ls_R_factor_all .0516 _refine_ls_R_factor_gt .0365 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.2883P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1166 _reflns_number_gt 5141 _reflns_number_total 6633 _reflns_threshold_expression >2\s(I) _cod_data_source_file cf0008.cif _cod_data_source_block sila4 _cod_original_cell_volume 1523.5(3) _cod_database_code 2102022 _cod_database_fobs_code 2102022 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Si1 .00191(5) .13409(5) -.03771(3) .04547(13) Uani d . 1 Si O1 .13995(15) .24650(18) .00920(8) .0738(4) Uani d . 1 O O11 .0000 .0000 .0000 .0714(6) Uani d S 1 O C11 -.18819(19) .19901(16) -.03637(9) .0429(3) Uani d . 1 C C12 -.2040(2) .33553(19) -.02731(11) .0592(5) Uani d . 1 C C13 -.3478(3) .3823(2) -.03004(13) .0745(7) Uani d . 1 C C14 -.4758(3) .2943(3) -.04242(12) .0715(6) Uani d . 1 C C15 -.4643(2) .1607(2) -.05257(12) .0657(5) Uani d . 1 C C16 -.3217(2) .11319(19) -.04927(11) .0527(4) Uani d . 1 C C21 .02804(18) .09050(17) -.14238(9) .0432(3) Uani d . 1 C C22 .1184(2) .16923(19) -.17716(11) .0570(4) Uani d . 1 C C23 .1272(3) .1356(2) -.25698(12) .0672(5) Uani d . 1 C C24 .0457(2) .0233(2) -.30313(11) .0607(5) Uani d . 1 C C25 -.0425(3) -.0569(3) -.27068(12) .0806(7) Uani d . 1 C C26 -.0515(3) -.0233(2) -.19123(12) .0755(7) Uani d . 1 C Si2 .51135(5) .15958(4) .50421(2) .03834(12) Uani d . 1 Si O2 .37954(13) .20373(15) .43891(7) .0568(3) Uani d . 1 O O21 .5000 .0000 .5000 .0591(5) Uani d S 1 O C31 .70562(17) .21275(15) .48905(8) .0384(3) Uani d . 1 C C32 .7307(2) .31973(18) .45099(11) .0521(4) Uani d . 1 C C33 .8749(2) .3591(2) .43949(12) .0638(5) Uani d . 1 C C34 .9986(2) .2944(2) .46699(12) .0614(5) Uani d . 1 C C35 .9780(2) .1913(2) .50675(13) .0625(5) Uani d . 1 C C36 .8331(2) .15012(17) .51706(11) .0518(4) Uani d . 1 C C41 .48447(18) .24066(15) .60393(9) .0417(3) Uani d . 1 C C42 .3939(2) .34604(17) .61450(11) .0489(4) Uani d . 1 C C43 .3845(2) .41157(19) .69001(12) .0591(5) Uani d . 1 C C44 .4647(3) .3724(2) .75592(12) .0646(5) Uani d . 1 C C45 .5552(3) .2696(2) .74780(11) .0684(6) Uani d . 1 C C46 .5651(2) .2043(2) .67257(10) .0574(5) Uani d . 1 C N51 .16478(18) .37404(17) .17185(8) .0571(4) Uani d . 1 N C52 .26252(18) .36046(16) .23786(9) .0417(3) Uani d . 1 C C53 .2507(2) .42609(17) .31315(10) .0479(4) Uani d . 1 C C54 .1361(2) .5081(2) .32035(12) .0590(5) Uani d . 1 C C55 .0351(3) .5219(2) .25331(14) .0760(6) Uani d . 1 C C56 .0536(3) .4527(3) .18126(13) .0791(7) Uani d . 1 C N61 .43930(18) .20755(15) .28378(8) .0520(3) Uani d . 1 N C62 .38977(18) .27737(15) .22664(9) .0416(3) Uani d . 1 C C63 .4577(2) .27739(19) .16098(10) .0538(4) Uani d . 1 C C64 .5822(3) .2065(2) .15477(12) .0712(6) Uani d . 1 C C65 .6319(3) .1337(3) .21174(13) .0790(7) Uani d . 1 C C66 .5572(3) .1357(2) .27439(12) .0687(6) Uani d . 1 C H1 .1331 .2655 .0561 .111 Uiso calc R 1 H H12 -.1176 .3961 -.0194 .071 Uiso calc R 1 H H13 -.3567 .4737 -.0234 .089 Uiso calc R 1 H H14 -.5714 .3262 -.0439 .086 Uiso calc R 1 H H15 -.5519 .1011 -.0617 .079 Uiso calc R 1 H H16 -.3151 .0214 -.0559 .063 Uiso calc R 1 H H22 .1746 .2464 -.1464 .068 Uiso calc R 1 H H23 .1891 .1901 -.2790 .081 Uiso calc R 1 H H24 .0505 .0018 -.3567 .073 Uiso calc R 1 H H25 -.0969 -.1346 -.3018 .097 Uiso calc R 1 H H26 -.1131 -.0791 -.1700 .091 Uiso calc R 1 H H2 .4065 .1954 .3958 .085 Uiso calc R 1 H H32 .6487 .3657 .4329 .063 Uiso calc R 1 H H33 .8884 .4298 .4130 .077 Uiso calc R 1 H H34 1.0954 .3204 .4587 .074 Uiso calc R 1 H H35 1.0617 .1488 .5269 .075 Uiso calc R 1 H H36 .8207 .0789 .5433 .062 Uiso calc R 1 H H42 .3385 .3730 .5700 .059 Uiso calc R 1 H H43 .3239 .4820 .6958 .071 Uiso calc R 1 H H44 .4578 .4158 .8065 .078 Uiso calc R 1 H H45 .6099 .2437 .7928 .082 Uiso calc R 1 H H46 .6270 .1346 .6677 .069 Uiso calc R 1 H H53 .3195 .4145 .3581 .057 Uiso calc R 1 H H54 .1273 .5537 .3701 .071 Uiso calc R 1 H H55 -.0437 .5765 .2565 .091 Uiso calc R 1 H H56 -.0162 .4614 .1360 .095 Uiso calc R 1 H H63 .4196 .3248 .1216 .065 Uiso calc R 1 H H64 .6317 .2083 .1122 .085 Uiso calc R 1 H H65 .7147 .0836 .2083 .095 Uiso calc R 1 H H66 .5905 .0843 .3125 .082 Uiso calc R 1 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 .0433(2) .0596(3) .0335(2) .0127(2) .00451(17) .00873(19) O1 .0525(8) .1118(12) .0437(7) -.0059(8) .0041(6) -.0127(7) O11 .0912(15) .0838(14) .0579(11) .0484(12) .0265(10) .0374(10) C11 .0495(9) .0480(9) .0318(7) .0137(7) .0067(6) .0075(6) C12 .0720(12) .0496(10) .0523(10) .0128(9) .0028(9) .0064(8) C13 .1020(18) .0605(12) .0607(12) .0433(13) .0076(12) .0052(10) C14 .0649(13) .0980(17) .0502(11) .0396(13) .0061(9) .0030(11) C15 .0501(10) .0913(15) .0557(11) .0140(10) .0131(9) .0081(10) C16 .0527(10) .0557(10) .0513(10) .0110(8) .0135(8) .0085(8) C21 .0412(8) .0510(9) .0363(8) .0062(7) .0051(6) .0075(7) C22 .0690(12) .0477(9) .0517(10) -.0042(8) .0111(9) .0062(8) C23 .0882(15) .0656(12) .0551(11) .0006(11) .0257(10) .0220(10) C24 .0702(12) .0759(13) .0363(9) .0107(10) .0100(8) .0100(9) C25 .0882(16) .0886(16) .0502(11) -.0314(13) .0147(11) -.0146(11) C26 .0819(15) .0854(15) .0518(11) -.0341(12) .0233(10) -.0031(10) Si2 .0414(2) .0377(2) .0343(2) -.00102(16) .00259(16) .00945(16) O2 .0459(7) .0848(9) .0418(6) .0098(6) .0035(5) .0216(6) O21 .0738(12) .0375(9) .0633(11) -.0090(8) .0142(9) .0065(8) C31 .0433(8) .0359(7) .0336(7) .0009(6) .0036(6) .0050(6) C32 .0460(9) .0498(9) .0604(10) -.0018(7) .0012(8) .0224(8) C33 .0587(11) .0665(12) .0662(12) -.0150(9) .0064(9) .0269(10) C34 .0469(10) .0735(13) .0606(11) -.0080(9) .0126(8) .0063(10) C35 .0468(10) .0673(12) .0726(13) .0142(9) .0077(9) .0111(10) C36 .0520(10) .0488(9) .0569(10) .0091(8) .0084(8) .0174(8) C41 .0450(8) .0409(8) .0382(8) -.0029(6) .0064(6) .0095(6) C42 .0475(9) .0492(9) .0488(9) .0015(7) .0065(7) .0103(7) C43 .0615(11) .0524(10) .0632(12) .0029(9) .0201(9) .0028(9) C44 .0857(14) .0605(11) .0470(10) -.0048(10) .0230(10) .0018(9) C45 .0896(15) .0760(14) .0385(9) .0046(12) .0060(9) .0162(9) C46 .0719(12) .0587(11) .0442(9) .0138(9) .0095(8) .0161(8) N51 .0582(9) .0700(10) .0404(8) .0175(8) .0021(7) .0064(7) C52 .0455(8) .0418(8) .0358(7) -.0015(6) .0056(6) .0062(6) C53 .0526(9) .0506(9) .0387(8) -.0009(7) .0090(7) .0051(7) C54 .0671(12) .0604(11) .0520(10) .0085(9) .0238(9) .0032(8) C55 .0739(14) .0882(16) .0736(14) .0366(12) .0235(12) .0155(12) C56 .0741(14) .1085(19) .0555(12) .0406(13) .0031(10) .0157(12) N61 .0610(9) .0542(8) .0396(7) .0101(7) .0031(6) .0104(6) C62 .0468(8) .0407(8) .0323(7) .0000(6) .0010(6) .0015(6) C63 .0619(11) .0624(11) .0367(8) .0130(9) .0088(8) .0067(7) C64 .0728(13) .0978(16) .0442(10) .0313(12) .0147(9) .0039(10) C65 .0822(15) .0992(17) .0531(11) .0483(13) .0058(10) -.0005(11) C66 .0835(14) .0713(13) .0501(11) .0312(11) -.0001(10) .0132(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si .0817 .0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 0 8 -1 -2 9 -1 -2 0 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 _geom_angle_publ_flag O11 Si1 O1 . 113.09(7) no O11 Si1 C21 . 108.80(6) no O1 Si1 C21 . 107.43(8) no O11 Si1 C11 . 106.97(6) no O1 Si1 C11 . 111.04(8) no C21 Si1 C11 . 109.46(7) no Si1 O11 Si1 2 180.0 y C16 C11 C12 . 117.00(17) no C16 C11 Si1 . 121.52(13) no C12 C11 Si1 . 121.37(15) no C11 C12 C13 . 120.7(2) no C14 C13 C12 . 120.25(19) no C15 C14 C13 . 120.38(19) no C14 C15 C16 . 119.8(2) no C15 C16 C11 . 121.80(18) no C26 C21 C22 . 116.31(16) no C26 C21 Si1 . 119.76(13) no C22 C21 Si1 . 123.86(13) no C21 C22 C23 . 121.48(17) no C24 C23 C22 . 120.25(18) no C25 C24 C23 . 119.78(18) no C24 C25 C26 . 119.95(19) no C21 C26 C25 . 122.22(19) no O21 Si2 O2 . 112.31(6) no O21 Si2 C41 . 108.72(5) no O2 Si2 C41 . 107.23(7) no O21 Si2 C31 . 107.35(6) no O2 Si2 C31 . 111.05(7) no C41 Si2 C31 . 110.17(7) no Si2 O21 Si2 2_656 180.0 y C36 C31 C32 . 116.90(15) no C36 C31 Si2 . 121.71(12) no C32 C31 Si2 . 121.37(12) no C33 C32 C31 . 121.41(17) no C34 C33 C32 . 120.45(18) no C35 C34 C33 . 119.40(18) no C34 C35 C36 . 120.22(18) no C35 C36 C31 . 121.58(17) no C42 C41 C46 . 116.98(16) no C42 C41 Si2 . 122.49(12) no C46 C41 Si2 . 120.35(13) no C43 C42 C41 . 121.39(17) no C44 C43 C42 . 119.89(18) no C43 C44 C45 . 120.32(18) no C44 C45 C46 . 119.95(19) no C45 C46 C41 . 121.47(18) no C56 N51 C52 . 117.0(2) y N51 C52 C53 . 122.07(16) no N51 C52 C62 . 116.73(14) no C53 C52 C62 . 121.12(14) no C54 C53 C52 . 119.21(17) no C55 C54 C53 . 119.12(17) no C54 C55 C56 . 118.17(19) no N51 C56 C55 . 124.4(2) no C66 N61 C62 . 117.1(2) y N61 C62 C63 . 122.06(16) no N61 C62 C52 . 117.40(14) no C63 C62 C52 . 120.48(15) no C64 C63 C62 . 119.26(18) no C65 C64 C63 . 119.1(2) no C64 C65 C66 . 118.58(19) no N61 C66 C65 . 123.81(19) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Si1 O11 . 1.6108(6) y Si1 O1 . 1.622(2) y Si1 C21 . 1.8589(16) no Si1 C11 . 1.8640(17) no O11 Si1 2 1.6108(6) no C11 C16 . 1.390(3) no C11 C12 . 1.393(2) no C12 C13 . 1.394(3) no C13 C14 . 1.365(3) no C14 C15 . 1.357(3) no C15 C16 . 1.387(3) no C21 C26 . 1.383(3) no C21 C22 . 1.383(2) no C22 C23 . 1.389(3) no C23 C24 . 1.361(3) no C24 C25 . 1.355(3) no C25 C26 . 1.384(3) no Si2 O21 . 1.6111(5) y Si2 O2 . 1.620(2) y Si2 C41 . 1.8551(17) no Si2 C31 . 1.8597(16) no O21 Si2 2_656 1.6111(5) no C31 C36 . 1.391(2) no C31 C32 . 1.392(2) no C32 C33 . 1.382(3) no C33 C34 . 1.375(3) no C34 C35 . 1.370(3) no C35 C36 . 1.386(3) no C41 C42 . 1.394(2) no C41 C46 . 1.395(2) no C42 C43 . 1.389(3) no C43 C44 . 1.368(3) no C44 C45 . 1.368(3) no C45 C46 . 1.385(3) no N51 C56 . 1.332(3) no N51 C52 . 1.341(2) no C52 C53 . 1.392(2) no C52 C62 . 1.482(2) no C53 C54 . 1.372(3) no C54 C55 . 1.370(3) no C55 C56 . 1.373(3) no N61 C66 . 1.340(3) no N61 C62 . 1.343(2) no C62 C63 . 1.386(2) no C63 C64 . 1.375(3) no C64 C65 . 1.362(3) no C65 C66 . 1.374(3) no 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_publ_flag O1 H1 N51 .82 2.09 2.869(2) 159 yes O2 H2 N61 .82 2.04 2.846(2) 167 yes 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_publ_flag O11 Si1 C11 C16 -35.46(14) no O1 Si1 C11 C16 -159.29(13) no C21 Si1 C11 C16 82.26(15) no O11 Si1 C11 C12 148.58(13) no O1 Si1 C11 C12 24.76(16) no C21 Si1 C11 C12 -93.70(15) no C16 C11 C12 C13 .9(3) no Si1 C11 C12 C13 177.06(15) no C11 C12 C13 C14 -.6(3) no C12 C13 C14 C15 -.3(3) no C13 C14 C15 C16 .9(3) no C14 C15 C16 C11 -.5(3) no C12 C11 C16 C15 -.4(3) no Si1 C11 C16 C15 -176.50(14) no O11 Si1 C21 C26 42.59(18) no O1 Si1 C21 C26 165.35(17) no C11 Si1 C21 C26 -73.98(18) no O11 Si1 C21 C22 -140.67(14) no O1 Si1 C21 C22 -17.92(18) no C11 Si1 C21 C22 102.76(16) no C26 C21 C22 C23 .5(3) no Si1 C21 C22 C23 -176.36(16) no C21 C22 C23 C24 .2(3) no C22 C23 C24 C25 -1.0(4) no C23 C24 C25 C26 1.1(4) no C22 C21 C26 C25 -.3(3) no Si1 C21 C26 C25 176.6(2) no C24 C25 C26 C21 -.5(4) no O21 Si2 C31 C36 -34.24(14) no O2 Si2 C31 C36 -157.37(13) no C41 Si2 C31 C36 83.98(15) no O21 Si2 C31 C32 147.56(13) no O2 Si2 C31 C32 24.43(16) no C41 Si2 C31 C32 -94.22(15) no C36 C31 C32 C33 1.9(3) no Si2 C31 C32 C33 -179.81(15) no C31 C32 C33 C34 -1.2(3) no C32 C33 C34 C35 -.7(3) no C33 C34 C35 C36 1.9(3) no C34 C35 C36 C31 -1.2(3) no C32 C31 C36 C35 -.7(3) no Si2 C31 C36 C35 -178.99(15) no O21 Si2 C41 C42 -137.12(13) no O2 Si2 C41 C42 -15.47(16) no C31 Si2 C41 C42 105.50(14) no O21 Si2 C41 C46 47.88(15) no O2 Si2 C41 C46 169.53(14) no C31 Si2 C41 C46 -69.50(15) no C46 C41 C42 C43 .0(3) no Si2 C41 C42 C43 -175.19(13) no C41 C42 C43 C44 -.3(3) no C42 C43 C44 C45 .5(3) no C43 C44 C45 C46 -.4(3) no C44 C45 C46 C41 .0(3) no C42 C41 C46 C45 .2(3) no Si2 C41 C46 C45 175.49(16) no C56 N51 C52 C53 -.6(3) no C56 N51 C52 C62 -177.51(19) no N51 C52 C53 C54 -.4(3) no C62 C52 C53 C54 176.30(16) no C52 C53 C54 C55 .9(3) no C53 C54 C55 C56 -.2(4) no C52 N51 C56 C55 1.4(4) no C54 C55 C56 N51 -.9(4) no C66 N61 C62 C63 -.8(3) no C66 N61 C62 C52 -178.11(16) no N51 C52 C62 N61 -147.35(16) no C53 C52 C62 N61 35.7(2) no N51 C52 C62 C63 35.2(2) no C53 C52 C62 C63 -141.66(17) no N61 C62 C63 C64 -1.6(3) no C52 C62 C63 C64 175.66(18) no C62 C63 C64 C65 2.6(3) no C63 C64 C65 C66 -1.2(4) no C62 N61 C66 C65 2.3(3) no C64 C65 C66 N61 -1.3(4) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139063401