#------------------------------------------------------------------------------ #$Date: 2016-01-22 00:43:15 +0000 (Fri, 22 Jan 2016) $ #$Revision: 174722 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/06/2200627.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_2200627 loop_ _publ_author_name 'Boche, Gernot' 'Ledig, Burkhard' 'Marsch, Michael' 'Harms, Klaus' _publ_section_title ; [Indenyllithium.2(N,N,N'-trimethylethylenediamine)]~\\infty~: N---H hydrogen bridges to the indenyl anion ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m570 _journal_page_last m572 _journal_paper_doi 10.1107/S1600536801018876 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Li (C5 H14 N2)2] (C9 H7)' _chemical_formula_moiety 'C10 H28 Li N4 1+, C9 H7 1-' _chemical_formula_sum 'C19 H35 Li N4' _chemical_name_systematic ; bis(N,N,N'-Trimethylethylenediamine)-lithium indenide ; _chemical_formula_weight 326.45 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 106.10(1) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 17.669(8) _cell_length_b 7.921(2) _cell_length_c 15.598(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 46.9 _cell_measurement_theta_min 39.8 _cell_volume 2097.4(12) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1994)' _computing_data_reduction 'XCAD4 (Harms, 1997)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1996)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full .998 _diffrn_measured_fraction_theta_max .998 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents .0583 _diffrn_reflns_av_sigmaI/netI .0468 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2624 _diffrn_reflns_theta_full 54.96 _diffrn_reflns_theta_max 54.96 _diffrn_reflns_theta_min 5.21 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .463 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.034 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 720 _exptl_crystal_size_max .40 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .20 _refine_diff_density_max .107 _refine_diff_density_min -.140 _refine_ls_extinction_coef .0016(2) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 137 _refine_ls_number_reflns 1323 _refine_ls_number_restraints 23 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all .0488 _refine_ls_R_factor_gt .0401 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.8262P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1138 _reflns_number_gt 1111 _reflns_number_total 1323 _reflns_threshold_expression I>2\s(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_cif_authors_sg_H-M 'C 2/c' _cod_database_code 2200627 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 .7307(4) .2323(9) .1137(3) .0622(19) Uani d PGU .50 A -1 C H1A .7146 .1637 .1554 .075 Uiso d PG .50 A -1 H C2 .7550(4) .4011(9) .1237(4) .075(2) Uani d PGU .50 A -1 C H2A .7572 .4663 .1754 .090 Uiso d PG .50 A -1 H C3 .7755(4) .4626(7) .0508(4) .0716(19) Uani d PGU .50 A -1 C H3A .7939 .5731 .0439 .086 Uiso d PG .50 A -1 H C4 .7771(3) .3127(6) -.0952(3) .0616(19) Uani d PGU .50 A -1 C H4A .7982 .4045 -.1204 .074 Uiso d PG .50 A -1 H C5 .7598(2) .1621(6) -.1421(3) .064(2) Uani d PGU .50 A -1 C H5A .7673 .1537 -.1999 .076 Uiso d PG .50 A -1 H C6 .7313(2) .0223(6) -.1054(3) .0631(19) Uani d PGU .50 A -1 C H6A .7199 -.0802 -.1381 .076 Uiso d PG .50 A -1 H C7 .7201(3) .0346(6) -.0213(3) .0537(16) Uani d PGU .50 A -1 C H7A .7017 -.0605 .0043 .064 Uiso d PG .50 A -1 H C8 .7357(3) .1859(6) .0263(3) .0444(16) Uani d PGU .50 A -1 C C9 .7637(3) .3305(6) -.0115(3) .0516(18) Uani d PGU .50 A -1 C Li1 1.0000 .1746(5) .2500 .0400(9) Uani d S 1 . . Li N1 .91235(8) .0589(2) .15426(8) .0453(4) Uani d . 1 . . N H1 .8703(10) .125(2) .1486(11) .056(5) Uiso d . 1 . . H N2 1.03682(7) .29299(19) .14997(8) .0445(4) Uani d . 1 . . N C10 .93977(10) .0799(3) .07387(10) .0557(6) Uani d . 1 . . C H10A .8956 .0592 .0199 .067 Uiso calc R 1 . . H H10B .9817 -.0035 .0746 .067 Uiso calc R 1 . . H C11 .97093(9) .2544(3) .07065(10) .0559(6) Uani d . 1 . . C H11A .9891 .2666 .0164 .067 Uiso calc R 1 . . H H11B .9280 .3368 .0667 .067 Uiso calc R 1 . . H C12 .88743(12) -.1136(3) .16408(15) .0730(7) Uani d . 1 . . C H12A .8659 -.1202 .2155 .110 Uiso calc R 1 . . H H12B .9328 -.1896 .1734 .110 Uiso calc R 1 . . H H12C .8469 -.1471 .1100 .110 Uiso calc R 1 . . H C13 1.10932(9) .2109(3) .14345(11) .0598(6) Uani d . 1 . . C H13A 1.1013 .0885 .1388 .090 Uiso calc R 1 . . H H13B 1.1523 .2370 .1968 .090 Uiso calc R 1 . . H H13C 1.1229 .2524 .0904 .090 Uiso calc R 1 . . H C14 1.04974(13) .4753(3) .15885(14) .0717(7) Uani d . 1 . . C H14A 1.0004 .5314 .1593 .108 Uiso calc R 1 . . H H14B 1.0673 .5170 .1084 .108 Uiso calc R 1 . . H H14C 1.0901 .4994 .2147 .108 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 C1 .047(3) .095(5) .037(2) .010(3) -.001(2) -.012(3) C2 .043(3) .098(5) .066(3) .019(4) -.014(3) -.042(4) C3 .041(3) .060(4) .098(5) -.002(3) -.007(3) -.025(3) C4 .030(3) .080(4) .072(4) .004(3) .010(3) .016(3) C5 .038(3) .102(6) .049(3) .011(3) .010(2) .001(3) C6 .042(3) .077(4) .066(4) .002(3) .006(2) -.016(3) C7 .036(3) .060(4) .061(3) .004(3) .008(2) -.001(2) C8 .027(3) .057(4) .047(3) .003(3) .007(2) -.007(3) C9 .033(4) .057(4) .057(3) .005(3) .000(2) .000(3) Li1 .0449(19) .046(3) .0264(18) .000 .0050(14) .000 N1 .0411(8) .0494(11) .0417(8) .0040(7) .0053(6) -.0087(7) N2 .0424(8) .0554(11) .0347(7) .0071(7) .0090(6) .0078(6) C10 .0436(9) .0852(16) .0331(9) .0108(10) .0022(7) -.0161(9) C11 .0476(10) .0866(17) .0308(9) .0146(11) .0061(7) .0116(9) C12 .0740(13) .0565(15) .0782(14) -.0095(11) .0039(11) -.0140(11) C13 .0423(9) .0958(18) .0420(10) .0101(10) .0128(7) .0051(10) C14 .0803(14) .0611(16) .0743(14) -.0020(12) .0224(11) .0209(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0181 .0091 '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 .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li .0008 .0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 C8 . . 104.6 ? C3 C2 C1 . . 112.9 ? C2 C3 C9 . . 106.6 ? C5 C4 C9 . . 120.6 ? C4 C5 C6 . . 121.1 ? C7 C6 C5 . . 119.5 ? C6 C7 C8 . . 120.4 ? C7 C8 C1 . . 132.0 ? C7 C8 C9 . . 120.3 ? C1 C8 C9 . . 107.7 ? C4 C9 C3 . . 133.7 ? C4 C9 C8 . . 118.0 ? C3 C9 C8 . . 108.1 ? N1 Li1 N1 . 2_755 126.8(2) ? N1 Li1 N2 . . 89.15(6) ? N1 Li1 N2 2_755 . 114.83(6) ? N1 Li1 N2 . 2_755 114.83(6) ? N1 Li1 N2 2_755 2_755 89.16(6) ? N2 Li1 N2 . 2_755 126.2(2) ? N1 Li1 C10 . 2_755 127.56(15) ? N1 Li1 C10 2_755 2_755 31.47(6) ? N2 Li1 C10 . 2_755 139.19(7) ? N2 Li1 C10 2_755 2_755 59.26(6) ? N1 Li1 C10 . . 31.46(6) ? N1 Li1 C10 2_755 . 127.55(15) ? N2 Li1 C10 . . 59.26(6) ? N2 Li1 C10 2_755 . 139.19(7) ? C10 Li1 C10 2_755 . 148.47(18) ? N1 Li1 C11 . . 58.33(6) ? N1 Li1 C11 2_755 . 136.83(7) ? N2 Li1 C11 . . 31.46(5) ? N2 Li1 C11 2_755 . 130.31(15) ? C10 Li1 C11 2_755 . 168.00(6) ? C10 Li1 C11 . . 31.32(6) ? N1 Li1 C11 . 2_755 136.83(7) ? N1 Li1 C11 2_755 2_755 58.33(6) ? N2 Li1 C11 . 2_755 130.31(15) ? N2 Li1 C11 2_755 2_755 31.46(5) ? C10 Li1 C11 2_755 2_755 31.32(6) ? C10 Li1 C11 . 2_755 168.00(6) ? C11 Li1 C11 . 2_755 153.65(19) ? C12 N1 C10 . . 112.07(16) ? C12 N1 Li1 . . 122.21(15) ? C10 N1 Li1 . . 102.10(11) ? C12 N1 H1 . . 107.0(12) ? C10 N1 H1 . . 108.2(11) ? Li1 N1 H1 . . 104.5(11) ? C14 N2 C13 . . 109.16(16) ? C14 N2 C11 . . 110.47(14) ? C13 N2 C11 . . 110.58(14) ? C14 N2 Li1 . . 116.64(15) ? C13 N2 Li1 . . 108.32(12) ? C11 N2 Li1 . . 101.42(11) ? N1 C10 C11 . . 110.14(14) ? N1 C10 Li1 . . 46.44(8) ? C11 C10 Li1 . . 74.81(11) ? N1 C10 H10A . . 109.6 ? C11 C10 H10A . . 109.6 ? Li1 C10 H10A . . 152.4 ? N1 C10 H10B . . 109.6 ? C11 C10 H10B . . 109.6 ? Li1 C10 H10B . . 95.1 ? H10A C10 H10B . . 108.1 ? N2 C11 C10 . . 112.06(14) ? N2 C11 Li1 . . 47.13(8) ? C10 C11 Li1 . . 73.86(11) ? N2 C11 H11A . . 109.2 ? C10 C11 H11A . . 109.2 ? Li1 C11 H11A . . 150.6 ? N2 C11 H11B . . 109.2 ? C10 C11 H11B . . 109.2 ? Li1 C11 H11B . . 97.9 ? H11A C11 H11B . . 107.9 ? N1 C12 H12A . . 109.5 ? N1 C12 H12B . . 109.5 ? H12A C12 H12B . . 109.5 ? N1 C12 H12C . . 109.5 ? H12A C12 H12C . . 109.5 ? H12B C12 H12C . . 109.5 ? N2 C13 H13A . . 109.5 ? N2 C13 H13B . . 109.5 ? H13A C13 H13B . . 109.5 ? N2 C13 H13C . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? N2 C14 H14A . . 109.5 ? N2 C14 H14B . . 109.5 ? H14A C14 H14B . . 109.5 ? N2 C14 H14C . . 109.5 ? H14A C14 H14C . . 109.5 ? H14B C14 H14C . . 109.5 ? 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 C1 C2 . 1.400 ? C1 C8 . 1.437 ? C1 H1A . .950 ? C2 C3 . 1.373 ? C2 H2A . .950 ? C3 C9 . 1.404 ? C3 H3A . .950 ? C4 C5 . 1.388 ? C4 C9 . 1.398 ? C4 H4A . .950 ? C5 C6 . 1.402 ? C5 H5A . .950 ? C6 C7 . 1.385 ? C6 H6A . .950 ? C7 C8 . 1.396 ? C7 H7A . .950 ? C8 C9 . 1.438 ? Li1 N1 . 2.046(2) ? Li1 N1 2_755 2.046(2) ? Li1 N2 . 2.074(2) ? Li1 N2 2_755 2.074(2) ? Li1 C10 2_755 2.761(2) ? Li1 C10 . 2.761(2) ? Li1 C11 . 2.7736(19) ? Li1 C11 2_755 2.7736(19) ? N1 C12 . 1.457(3) ? N1 C10 . 1.474(2) ? N1 H1 . .892(19) ? N2 C14 . 1.462(3) ? N2 C13 . 1.465(2) ? N2 C11 . 1.477(2) ? C10 C11 . 1.494(3) ? C10 H10A . .990 ? C10 H10B . .990 ? C11 H11A . .990 ? C11 H11B . .990 ? C12 H12A . .980 ? C12 H12B . .980 ? C12 H12C . .980 ? C13 H13A . .980 ? C13 H13B . .980 ? C13 H13C . .980 ? C14 H14A . .980 ? C14 H14B . .980 ? C14 H14C . .980 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H1 C1 . .892(19) 2.522(19) 3.386(7) 163.0(15) yes N1 H1 C4 7_655 .892(19) 2.553(19) 3.373(6) 153.0(14) yes N1 H1 C5 7_655 .892(19) 2.830(18) 3.721(9) 176.5(14) yes N1 H1 C8 . .892(19) 2.648(18) 3.359(5) 137.3(13) yes N1 H1 C9 7_655 .892(19) 2.738(18) 3.400(5) 131.9(13) 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C8 C1 C2 C3 . . . . -.7 ? C1 C2 C3 C9 . . . . .6 ? C9 C4 C5 C6 . . . . -2.4 ? C4 C5 C6 C7 . . . . .2 ? C5 C6 C7 C8 . . . . 1.1 ? C6 C7 C8 C1 . . . . -178.7 ? C6 C7 C8 C9 . . . . -.2 ? C2 C1 C8 C7 . . . . 179.2 ? C2 C1 C8 C9 . . . . .6 ? C5 C4 C9 C3 . . . . 179.4 ? C5 C4 C9 C8 . . . . 3.2 ? C2 C3 C9 C4 . . . . -176.7 ? C2 C3 C9 C8 . . . . -.2 ? C7 C8 C9 C4 . . . . -2.0 ? C1 C8 C9 C4 . . . . 176.9 ? C7 C8 C9 C3 . . . . -179.1 ? C1 C8 C9 C3 . . . . -.2 ? N1 Li1 N1 C12 2_755 . . . 22.42(14) ? N2 Li1 N1 C12 . . . . 143.29(16) ? N2 Li1 N1 C12 2_755 . . . -86.6(2) ? C10 Li1 N1 C12 2_755 . . . -17.4(2) ? C10 Li1 N1 C12 . . . . 126.1(2) ? C11 Li1 N1 C12 . . . . 149.91(17) ? C11 Li1 N1 C12 2_755 . . . -58.3(3) ? N1 Li1 N1 C10 2_755 . . . -103.68(13) ? N2 Li1 N1 C10 . . . . 17.20(16) ? N2 Li1 N1 C10 2_755 . . . 147.32(17) ? C10 Li1 N1 C10 2_755 . . . -143.45(16) ? C11 Li1 N1 C10 . . . . 23.81(12) ? C11 Li1 N1 C10 2_755 . . . 175.6(2) ? N1 Li1 N2 C14 . . . . 130.87(15) ? N1 Li1 N2 C14 2_755 . . . -98.4(2) ? N2 Li1 N2 C14 2_755 . . . 10.22(11) ? C10 Li1 N2 C14 2_755 . . . -72.8(3) ? C10 Li1 N2 C14 . . . . 141.21(14) ? C11 Li1 N2 C14 . . . . 120.04(17) ? C11 Li1 N2 C14 2_755 . . . -29.85(19) ? N1 Li1 N2 C13 . . . . -105.57(14) ? N1 Li1 N2 C13 2_755 . . . 25.2(2) ? N2 Li1 N2 C13 2_755 . . . 133.78(12) ? C10 Li1 N2 C13 2_755 . . . 50.7(3) ? C10 Li1 N2 C13 . . . . -95.22(13) ? C11 Li1 N2 C13 . . . . -116.40(18) ? C11 Li1 N2 C13 2_755 . . . 93.71(19) ? N1 Li1 N2 C11 . . . . 10.83(15) ? N1 Li1 N2 C11 2_755 . . . 141.59(17) ? N2 Li1 N2 C11 2_755 . . . -109.82(11) ? C10 Li1 N2 C11 2_755 . . . 167.1(2) ? C10 Li1 N2 C11 . . . . 21.18(11) ? C11 Li1 N2 C11 2_755 . . . -149.89(16) ? C12 N1 C10 C11 . . . . -175.27(14) ? Li1 N1 C10 C11 . . . . -42.81(18) ? C12 N1 C10 Li1 . . . . -132.46(19) ? N1 Li1 C10 N1 2_755 . . . 101.0(2) ? N2 Li1 C10 N1 . . . . -159.88(19) ? N2 Li1 C10 N1 2_755 . . . -48.6(2) ? C10 Li1 C10 N1 2_755 . . . 64.51(14) ? C11 Li1 C10 N1 . . . . -138.62(19) ? C11 Li1 C10 N1 2_755 . . . -14.6(8) ? N1 Li1 C10 C11 . . . . 138.62(19) ? N1 Li1 C10 C11 2_755 . . . -120.41(15) ? N2 Li1 C10 C11 . . . . -21.26(10) ? N2 Li1 C10 C11 2_755 . . . 90.0(3) ? C10 Li1 C10 C11 2_755 . . . -156.87(10) ? C11 Li1 C10 C11 2_755 . . . 124.0(8) ? C14 N2 C11 C10 . . . . -162.56(15) ? C13 N2 C11 C10 . . . . 76.49(18) ? Li1 N2 C11 C10 . . . . -38.25(18) ? C14 N2 C11 Li1 . . . . -124.32(18) ? C13 N2 C11 Li1 . . . . 114.73(18) ? N1 C10 C11 N2 . . . . 58.86(18) ? Li1 C10 C11 N2 . . . . 28.18(12) ? N1 C10 C11 Li1 . . . . 30.68(11) ? N1 Li1 C11 N2 . . . . -167.24(18) ? N1 Li1 C11 N2 2_755 . . . -55.5(2) ? N2 Li1 C11 N2 2_755 . . . 95.7(2) ? C10 Li1 C11 N2 2_755 . . . -44.4(8) ? C10 Li1 C11 N2 . . . . -143.33(17) ? C11 Li1 C11 N2 2_755 . . . 59.51(12) ? N1 Li1 C11 C10 . . . . -23.92(11) ? N1 Li1 C11 C10 2_755 . . . 87.8(3) ? N2 Li1 C11 C10 . . . . 143.33(17) ? N2 Li1 C11 C10 2_755 . . . -121.02(15) ? C10 Li1 C11 C10 2_755 . . . 98.9(8) ? C11 Li1 C11 C10 2_755 . . . -157.16(9) ?