# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 182/1256 data_CRYSTALS_cif #*********************************************************************** # 1. TITLE AND AUTHORS LIST _publ_contact_author ' R.Choukroun ' _publ_contact_author_email ' choukrou@lcc-toulouse.fr ' _publ_requested_journal 'Chem Comm' _publ_authors_name ' R.Choukroun*, Ch.Lörber, B.Donnadieu, B.Henner, R.Frantz and Ch.Guerin ' ## -----------------REFERENCES ----------------------## _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435,435 Carruthers, J.R. and Watkin, D.J. (1979), Acta Cryst, A35, 698-699 Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996) CRYSTALS Issue 10. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; #========================================================================== # Diffractometer details #======================================================================= _diffrn_radiation_monochromator graphite _diffrn_measurement_device ' I.P.D.S STOE Software vers 2.87 déc 97' _computing_data_collection ' I.P.D.S STOE Software vers 2.87 déc 97' _computing_data_reduction ' I.P.D.S STOE Software vers 2.87 déc 97 ' _computing_cell_refinement ' I.P.D.S STOE Software vers 2.87 déc 97 ' _computing_cell_refinement ' I.P.D.S STOE Software vers 2.87 déc 97 ' #========================================================================== # General computing #======================================================================= _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_publication_material ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_molecular_graphics ; CAMERON (Watkin, Prout & Pearce, 1996) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' #========================================================================== _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** _cell_length_a 11.214(2) _cell_angle_alpha 90. _cell_length_b 13.778(2) _cell_angle_beta 112.72(1) _cell_length_c 10.797(1) _cell_angle_gamma 90. _cell_volume 1538.76 _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 1 21/c 1 ' 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' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'V ' 0.2670 0.5300 10.2971 6.8657 7.3511 0.4385 2.0703 26.8938 2.0571 102.4780 1.2199 'International_Tables_Vol_IV_Table_2.2B' 'Si ' 0.0720 0.0710 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937 1.1407 'International_Tables_Vol_IV_Table_2.2B' 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum ' C16 H19 V1 Si1 ' _chemical_formula_moiety ' C16 H19 V1 Si1 ' _chemical_compound_source ; ? ; _chemical_formula_weight 290.36 _cell_measurement_reflns_used 5000 _cell_measurement_2theta_min 4.1 _cell_measurement_2theta_max 47.9 _cell_measurement_temperature 180K _cell_formula_units_Z 4.00 _exptl_crystal_description ' parallelepiped ' _exptl_crystal_colour ' dark red ' _exptl_crystal_size_min 0.40mm _exptl_crystal_size_mid 0.25mm _exptl_crystal_size_max 0.25mm _exptl_crystal_density_diffrn 1.25 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 609.41 _exptl_absorpt_coefficient_mu 0.682mm-1 _exptl_absorpt_correction_type none _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 0 _diffrn_reflns_number 11628 _reflns_number_total 2276 _diffrn_reflns_av_R_equivalents 0.039 # Number of reflections with Friedels Law is 2276 # Number of reflections without Friedels Law is 0 _reflns_number_observed 1719 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 12 _reflns_limit_h_min -12 _reflns_limit_h_max 11 _reflns_limit_k_min 0 _reflns_limit_k_max 15 _reflns_limit_l_min 0 _reflns_limit_l_max 12 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -0.30 _refine_diff_density_max 0.40 _refine_ls_number_reflns 1719 _refine_ls_number_parameters 173 _refine_ls_R_factor_obs 0.0329 _refine_ls_wR_factor_obs 0.0366 _refine_ls_goodness_of_fit_obs 1.0975 _refine_ls_shift/su_max 0.446639 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 2.71 -1.62 2.07 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w/2\q # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type V1 0.17020(4) 0.59046(3) 0.70700(4) 0.0259 1.0000 Uani Si1 0.31440(7) 0.38020(5) 0.32835(7) 0.0285 1.0000 Uani C1 0.2568(3) 0.6738(2) 0.5799(3) 0.0384 1.0000 Uani C2 0.1240(3) 0.6945(2) 0.5284(3) 0.0370 1.0000 Uani C3 0.0954(3) 0.7422(2) 0.6274(4) 0.0495 1.0000 Uani C4 0.2125(4) 0.7515(2) 0.7405(3) 0.0520 1.0000 Uani C5 0.3108(3) 0.7097(2) 0.7104(3) 0.0445 1.0000 Uani C6 0.1839(9) 0.5625(3) 0.9160(4) 0.1282 1.0000 Uani C7 0.3031(6) 0.5481(4) 0.9146(5) 0.1215 1.0000 Uani C8 0.2966(5) 0.4726(4) 0.8386(5) 0.0907 1.0000 Uani C9 0.1799(5) 0.4396(3) 0.7934(3) 0.0767 1.0000 Uani C10 0.1070(4) 0.4917(4) 0.8377(5) 0.0974 1.0000 Uani C11 0.0663(4) 0.5061(3) 0.5284(4) 0.0244 0.6000 Uani C110 0.0009(6) 0.5275(5) 0.5505(7) 0.0279 0.4000 Uani C12 0.1338(3) 0.4581(2) 0.4520(3) 0.0474 1.0000 Uani C13 0.2122(3) 0.4294(2) 0.4092(3) 0.0411 1.0000 Uani C14 0.2091(4) 0.3265(3) 0.1639(3) 0.0601 1.0000 Uani C15 0.4195(3) 0.2853(2) 0.4393(3) 0.0433 1.0000 Uani C16 0.4132(3) 0.4789(2) 0.2976(3) 0.0468 1.0000 Uani H11 0.3025 0.6408 0.5333 0.0472 1.0000 Uiso H21 0.0632 0.6784 0.4400 0.0416 1.0000 Uiso H31 0.0117 0.7645 0.6203 0.0608 1.0000 Uiso H41 0.2227 0.7817 0.8242 0.0572 1.0000 Uiso H51 0.4006 0.7062 0.7693 0.0499 1.0000 Uiso H61 0.1639 0.6141 0.9648 0.1094 1.0000 Uiso H71 0.3814 0.5840 0.9588 0.1058 1.0000 Uiso H81 0.3639 0.4435 0.8164 0.1110 1.0000 Uiso H91 0.1468 0.3848 0.7356 0.0662 1.0000 Uiso H101 0.0168 0.4845 0.8212 0.1137 1.0000 Uiso H141 0.2620 0.3002 0.1201 0.0664 1.0000 Uiso H142 0.1573 0.2757 0.1783 0.0664 1.0000 Uiso H143 0.1537 0.3759 0.1081 0.0664 1.0000 Uiso H151 0.4742 0.2583 0.3983 0.0513 1.0000 Uiso H152 0.4719 0.3135 0.5243 0.0513 1.0000 Uiso H153 0.3666 0.2349 0.4529 0.0513 1.0000 Uiso H161 0.4670 0.4524 0.2550 0.0581 1.0000 Uiso H162 0.4668 0.5080 0.3816 0.0581 1.0000 Uiso H163 0.3572 0.5273 0.2405 0.0581 1.0000 Uiso 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 V1 0.0304(2) 0.0260(2) 0.01907(19) 0.00133(18) 0.00707(17) 0.0008(2) Si1 0.0250(4) 0.0347(4) 0.0280(4) -0.0045(3) 0.0127(3) 0.0005(3) C1 0.0405(17) 0.0474(17) 0.0323(15) 0.0061(13) 0.0196(13) 0.0011(13) C2 0.0410(16) 0.0329(15) 0.0309(14) 0.0107(12) 0.0069(13) -0.0053(13) C3 0.059(2) 0.0309(16) 0.071(2) 0.0166(15) 0.039(2) 0.0150(14) C4 0.094(3) 0.0297(15) 0.0386(17) -0.0081(13) 0.0331(19) -0.0111(16) C5 0.0427(17) 0.0493(18) 0.0352(16) 0.0019(14) 0.0079(14) -0.0161(15) C6 0.311(9) 0.059(3) 0.043(2) 0.032(2) 0.100(4) 0.097(4) C7 0.128(5) 0.096(4) 0.056(3) 0.049(3) -0.058(3) -0.071(4) C8 0.073(3) 0.120(4) 0.097(4) 0.078(3) 0.052(3) 0.061(3) C9 0.132(4) 0.0345(19) 0.0361(19) 0.0112(15) 0.002(2) -0.009(2) C10 0.051(2) 0.142(5) 0.110(4) 0.102(4) 0.043(3) 0.033(3) C11 0.026(3) 0.026(2) 0.021(2) -0.0023(19) 0.010(2) -0.0024(19) C110 0.028(4) 0.031(4) 0.032(4) 0.007(3) 0.019(3) 0.004(3) C12 0.0537(19) 0.0438(18) 0.062(2) 0.0190(15) 0.0415(18) 0.0167(15) C13 0.0386(16) 0.0462(18) 0.0448(16) 0.0028(14) 0.0232(14) 0.0074(14) C14 0.071(2) 0.062(2) 0.0380(18) -0.0135(16) 0.0107(17) -0.0075(19 C15 0.0349(16) 0.0415(17) 0.0549(19) 0.0068(14) 0.0188(15) 0.0039(13) C16 0.0470(19) 0.0471(18) 0.0524(18) 0.0070(15) 0.0259(16) 0.0011(15) _refine_ls_extinction_method 'None' 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 V1 . C1 . 2.275(3) yes V1 . C2 . 2.296(3) yes V1 . C3 . 2.293(3) yes V1 . C4 . 2.269(3) yes V1 . C5 . 2.268(3) yes V1 . C6 . 2.236(3) yes V1 . C7 . 2.237(3) yes V1 . C8 . 2.261(4) yes V1 . C9 . 2.264(3) yes V1 . C10 . 2.263(3) yes V1 . C11 . 2.166(4) yes V1 . C110 . 2.176(7) yes Si1 . C13 . 1.819(3) yes Si1 . C14 . 1.864(3) yes Si1 . C15 . 1.856(3) yes Si1 . C16 . 1.863(3) yes C1 . C2 . 1.404(4) yes C1 . C5 . 1.392(4) yes C1 . H11 . 0.960(3) no C2 . C3 . 1.394(4) yes C2 . H21 . 0.960(3) no C3 . C4 . 1.412(5) yes C3 . H31 . 0.962(3) no C4 . C5 . 1.389(5) yes C4 . H41 . 0.960(3) no C5 . H51 . 0.962(3) no C6 . C7 . 1.358(8) yes C6 . C10 . 1.360(8) yes C6 . H61 . 0.961(3) no C7 . C8 . 1.310(8) yes C7 . H71 . 0.959(4) no C8 . C9 . 1.291(6) yes C8 . H81 . 0.962(4) no C9 . C10 . 1.309(6) yes C9 . H91 . 0.958(4) no C10 . H101 . 0.962(4) no C11 . C11 2_566 1.382(9) yes C11 . C110 . 0.903(6) yes C11 . C110 2_566 1.006(7) yes C11 . C12 . 1.475(5) yes C110 . C110 2_566 1.321(14) yes C110 . C12 2_566 1.514(7) yes C12 . C13 . 1.207(4) yes C14 . H141 . 0.961(4) no C14 . H142 . 0.960(4) no C14 . H143 . 0.960(4) no C15 . H151 . 0.959(3) no C15 . H152 . 0.960(3) no C15 . H153 . 0.961(3) no C16 . H161 . 0.960(3) no C16 . H162 . 0.962(3) no C16 . H163 . 0.960(3) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 . V1 . C2 . 35.8(1) yes C1 . V1 . C3 . 59.56(11) yes C2 . V1 . C3 . 35.38(11) yes C1 . V1 . C4 . 59.38(11) yes C2 . V1 . C4 . 59.25(11) yes C3 . V1 . C4 . 36.06(13) yes C1 . V1 . C5 . 35.68(11) yes C2 . V1 . C5 . 59.4(1) yes C3 . V1 . C5 . 59.81(12) yes C4 . V1 . C5 . 35.66(12) yes C1 . V1 . C6 . 144.8(2) yes C2 . V1 . C6 . 149.40(12) yes C3 . V1 . C6 . 114.06(13) yes C4 . V1 . C6 . 94.52(16) yes C5 . V1 . C6 . 109.4(2) yes C1 . V1 . C7 . 117.47(18) yes C2 . V1 . C7 . 148.36(13) yes C3 . V1 . C7 . 128.2(2) yes C4 . V1 . C7 . 94.47(16) yes C5 . V1 . C7 . 89.00(13) yes C1 . V1 . C8 . 115.56(13) yes C2 . V1 . C8 . 149.30(13) yes C3 . V1 . C8 . 160.2(2) yes C4 . V1 . C8 . 124.1(2) yes C5 . V1 . C8 . 104.29(18) yes C1 . V1 . C9 . 138.46(16) yes C2 . V1 . C9 . 151.50(12) yes C3 . V1 . C9 . 160.75(17) yes C4 . V1 . C9 . 149.16(12) yes C5 . V1 . C9 . 137.41(16) yes C1 . V1 . C10 . 171.71(15) yes C2 . V1 . C10 . 151.17(13) yes C3 . V1 . C10 . 128.66(16) yes C4 . V1 . C10 . 125.8(2) yes C5 . V1 . C10 . 144.01(18) yes C1 . V1 . C11 . 86.68(13) yes C2 . V1 . C11 . 73.60(13) yes C3 . V1 . C11 . 99.34(14) yes C4 . V1 . C11 . 132.38(13) yes C5 . V1 . C11 . 122.33(13) yes C1 . V1 . C110 . 100.41(17) yes C2 . V1 . C110 . 75.54(17) yes C3 . V1 . C110 . 89.39(19) yes C4 . V1 . C110 . 125.44(19) yes C5 . V1 . C110 . 133.96(17) yes C6 . V1 . C7 . 35.3(2) yes C6 . V1 . C8 . 57.32(17) yes C7 . V1 . C8 . 33.9(2) yes C6 . V1 . C9 . 56.78(15) yes C7 . V1 . C9 . 55.97(14) yes C8 . V1 . C9 . 33.15(17) yes C6 . V1 . C10 . 35.2(2) yes C7 . V1 . C10 . 57.74(18) yes C8 . V1 . C10 . 56.46(14) yes C9 . V1 . C10 . 33.62(17) yes C6 . V1 . C11 . 127.6(2) yes C7 . V1 . C11 . 132.3(2) yes C8 . V1 . C11 . 99.5(2) yes C9 . V1 . C11 . 78.35(14) yes C10 . V1 . C11 . 92.4(2) yes C6 . V1 . C110 . 114.5(3) yes C7 . V1 . C110 . 135.89(19) yes C8 . V1 . C110 . 110.4(2) yes C9 . V1 . C110 . 80.94(19) yes C10 . V1 . C110 . 81.7(2) yes C11 . V1 . C110 . 24.01(17) yes C13 . Si1 . C14 . 108.68(16) yes C13 . Si1 . C15 . 108.28(14) yes C14 . Si1 . C15 . 110.26(16) yes C13 . Si1 . C16 . 109.99(14) yes C14 . Si1 . C16 . 108.73(17) yes C15 . Si1 . C16 . 110.86(14) yes V1 . C1 . C2 . 72.92(15) yes V1 . C1 . C5 . 71.88(16) yes C2 . C1 . C5 . 108.0(3) yes V1 . C1 . H11 . 121.0(2) no C2 . C1 . H11 . 126.0(3) no C5 . C1 . H11 . 126.0(3) no V1 . C2 . C1 . 71.31(15) yes V1 . C2 . C3 . 72.20(16) yes C1 . C2 . C3 . 108.4(3) yes V1 . C2 . H21 . 122.3(2) no C1 . C2 . H21 . 125.8(3) no C3 . C2 . H21 . 125.9(3) no V1 . C3 . C2 . 72.42(16) yes V1 . C3 . C4 . 71.06(17) yes C2 . C3 . C4 . 107.1(3) yes V1 . C3 . H31 . 121.7(2) no C2 . C3 . H31 . 126.6(4) no C4 . C3 . H31 . 126.4(3) no V1 . C4 . C3 . 72.88(18) yes V1 . C4 . C5 . 72.11(18) yes C3 . C4 . C5 . 108.5(3) yes V1 . C4 . H41 . 121.0(2) no C3 . C4 . H41 . 125.9(4) no C5 . C4 . H41 . 125.6(4) no V1 . C5 . C1 . 72.44(17) yes V1 . C5 . C4 . 72.23(18) yes C1 . C5 . C4 . 108.1(3) yes V1 . C5 . H51 . 121.2(2) no C1 . C5 . H51 . 125.9(3) no C4 . C5 . H51 . 126.0(3) no V1 . C6 . C7 . 72.4(2) yes V1 . C6 . C10 . 73.5(2) yes C7 . C6 . C10 . 106.2(4) yes V1 . C6 . H61 . 119.1(3) no C7 . C6 . H61 . 123.6(9) no C10 . C6 . H61 . 130.2(9) no V1 . C7 . C6 . 72.3(2) yes V1 . C7 . C8 . 74.0(2) yes C6 . C7 . C8 . 107.9(4) yes V1 . C7 . H71 . 119.4(3) no C6 . C7 . H71 . 129.5(9) no C8 . C7 . H71 . 122.7(9) no V1 . C8 . C7 . 72.1(2) yes V1 . C8 . C9 . 73.6(2) yes C7 . C8 . C9 . 108.6(5) yes V1 . C8 . H81 . 120.3(3) no C7 . C8 . H81 . 128.8(7) no C9 . C8 . H81 . 122.6(7) no V1 . C9 . C8 . 73.3(2) yes V1 . C9 . C10 . 73.1(2) yes C8 . C9 . C10 . 110.8(4) yes V1 . C9 . H91 . 120.7(2) no C8 . C9 . H91 . 127.1(6) no C10 . C9 . H91 . 122.1(6) no V1 . C10 . C6 . 71.3(2) yes V1 . C10 . C9 . 73.2(2) yes C6 . C10 . C9 . 106.6(4) yes V1 . C10 . H101 . 120.4(3) no C6 . C10 . H101 . 124.0(7) no C9 . C10 . H101 . 129.5(8) no V1 . C11 . C11 2_566 125.3(4) yes V1 . C11 . C110 . 78.6(6) yes C11 2_566 C11 . C110 . 46.7(5) yes V1 . C11 . C110 2_566 166.0(6) yes C11 2_566 C11 . C110 2_566 40.8(4) yes C110 . C11 . C110 2_566 87.4(8) yes V1 . C11 . C12 . 121.5(3) yes C11 2_566 C11 . C12 . 113.2(4) yes C110 . C11 . C12 . 159.8(7) yes C110 2_566 C11 . C12 . 72.4(5) yes V1 . C110 . C11 . 77.4(6) yes V1 . C110 . C11 2_566 170.0(7) yes C11 . C110 . C11 2_566 92.6(8) yes V1 . C110 . C110 2_566 126.9(7) yes C11 . C110 . C110 2_566 49.5(5) yes C11 2_566 C110 . C110 2_566 43.1(5) yes V1 . C110 . C12 2_566 121.8(4) yes C11 . C110 . C12 2_566 160.8(8) yes C11 2_566 C110 . C12 2_566 68.3(5) yes C110 2_566 C110 . C12 2_566 111.3(7) yes C11 . C12 . C110 2_566 39.3(3) yes C11 . C12 . C13 . 165.6(4) yes C110 2_566 C12 . C13 . 155.0(4) yes Si1 . C13 . C12 . 173.2(3) yes Si1 . C14 . H141 . 109.5(3) no Si1 . C14 . H142 . 109.6(3) no H141 . C14 . H142 . 109.4(4) no Si1 . C14 . H143 . 109.6(3) no H141 . C14 . H143 . 109.3(3) no H142 . C14 . H143 . 109.5(4) no Si1 . C15 . H151 . 109.5(2) no Si1 . C15 . H152 . 109.5(2) no H151 . C15 . H152 . 109.6(3) no Si1 . C15 . H153 . 109.4(2) no H151 . C15 . H153 . 109.4(3) no H152 . C15 . H153 . 109.4(3) no Si1 . C16 . H161 . 109.6(2) no Si1 . C16 . H162 . 109.5(2) no H161 . C16 . H162 . 109.3(3) no Si1 . C16 . H163 . 109.6(2) no H161 . C16 . H163 . 109.5(3) no H162 . C16 . H163 . 109.4(3) no