# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1765 data_CRYSTALS_cif _audit_creation_date 98-09-25 _audit_creation_method CRYSTALS_ver_07-07-97 #**************************************************************************** # The contents of this file between this point and the next #***** line # are held in the file CRYSTALS\SCRIPT\REF.CIF # This is a character file which you may edit to reflect local # conditions # # 1. SUBMISSION DETAILS _publ_contact_letter ; Please consider this CIF submission for publication as part of a paper for "Dalton Transactions" The remainder of the manuscript and figures have been sent by mail. ; _publ_contact_author_name 'Stephen L. J. Conway' _publ_contact_author_address ; Inorganic Chemistry Laboratory South Parks Road Oxford OX1 3QR UK ; _publ_contact_author_phone ' 01865 272 675 ' _publ_contact_author_fax ' 01865 272 690 ' _publ_contact_author_email ' sconway@jesus.ox.ac.uk ' _publ_requested_journal 'Dalton Transactions' _publ_requested_category ? _publ_requested_coeditor_name ' ' #============================================================================= # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; Synthesis, Structure and Density Functional Study of the ansa-Rhenocene Complex [Re{(h5-C5H4)CMe2(h5-C5H4)}Cl] ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address _publ_author_footnote ; 'Conway, Stephen L. J.' ; ; Inorganic Chemistry Laboratory South Parks Road Oxford OX1 3QR UK ; ; ? ; ; 'Doerrer, Linda H.' ; ; Inorganic Chemistry Laboratory South Parks Road Oxford OX1 3QR UK ; ; ? ; ; 'Green, Malcolm L. H.' ; ; Inorganic Chemistry Laboratory South Parks Road Oxford OX1 3QR UK ; ; ? ; ; 'Green, Jennifer C.' ; ; Inorganic Chemistry Laboratory South Parks Road Oxford OX1 3QR UK ; ; ? ; ; 'Scottow, Adrian' ; ; Inorganic Chemistry Laboratory South Parks Road Oxford OX1 3QR UK ; ; ? ; ; 'Stephens, Adam H. H.' ; ; Inorganic Chemistry Laboratory South Parks Road Oxford OX1 3QR UK ; ; ? ; #============================================================================== # 4. TEXT _publ_section_abstract #Text of the abstract ; ? ; _publ_section_comment #Text of the paper ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions #Captions to figures ; ? ; _publ_section_figure_synopsis #synopsis hown as diagram ; ? ; _publ_section_exptl_refinement # see also _refine_ls_hydrogen for refinement keywords. ; H atoms placed geometrically after each cycle ; _publ_section_exptl_prep ; ? ; ## -----------------REFERENCES ----------------------## _publ_section_references # Add your own references - in alphabetic order ; 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 Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. North, A.C.T., Phillips, D.C. and Mathews, F.S., (1968), (Psi correction), Acta Cryst, A24, 351-359 Sheldrick, G.M. (1986). SHELXS86. Program for the solution of crystal structures. Univ. of Gottingen, Federal Republic of Germany. Walker, N., and Stuart, D. DIFABS. Acta Cryst, (1983) A39, 158-166 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. Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. (1994), RC93, Chemical Crystallography Laboratory, Oxford, UK. ; #========================================================================== # Diffractometer details #========================================================================== _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; Enraf-nonius DIP2000 ; _computing_data_collection ; DIP2000 software 'Xpress' (MAC Science, 1989) ; _computing_data_reduction ; DIP2000 software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; DIP2000 software 'DENZO' (Otwinowski & Minor, 1996) ; # end_choice #========================================================================== # 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) ; # choose one of the following two lines # _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref #**************************************************************************** _cell_length_a 7.125(5) _cell_angle_alpha 90. _cell_length_b 11.794(4) _cell_angle_beta 103.08(3) _cell_length_c 13.524(8) _cell_angle_gamma 90. _cell_volume 1107.0(5) _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 1 21/n 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-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 'Re ' -1.5980 7.2320 28.7621 1.6719 15.7189 9.0923 14.5564 0.3505 5.4417 52.0861 10.4720 'International_Tables_Vol_IV_Table_2.2B' 'Cl ' 0.1320 0.1590 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 '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 'C13 H14 Cl Re' _chemical_formula_moiety 'C13 H14 Cl Re' _chemical_compound_source ; ? ; _chemical_formula_weight 391.91 _cell_measurement_reflns_used 3662 _cell_measurement_theta_min 2 _cell_measurement_theta_max 52 _cell_measurement_temperature 100 _cell_formula_units_Z 4 _exptl_crystal_description ' box ' _exptl_crystal_colour ' red ' _exptl_crystal_size_min 0.20 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_max 0.25 _exptl_crystal_density_diffrn 2.35 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 730.61 _exptl_absorpt_coefficient_mu 11.33 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details 'refined from delta-F' _exptl_absorpt_correction_T_min 0.098 _exptl_absorpt_correction_T_max 0.104 # Sheldrick geometric definitions 1.00 1.00 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 100 _diffrn_reflns_number 3662 _reflns_number_total 2238 _diffrn_reflns_av_R_equivalents 0.08 # Number of reflections with Friedels Law is 2238 # Number of reflections without Friedels Law is 0 _reflns_number_observed 1953 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 26.75 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _reflns_limit_h_min -8 _reflns_limit_h_max 8 _reflns_limit_k_min 0 _reflns_limit_k_max 14 _reflns_limit_l_min 0 _reflns_limit_l_max 16 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -1.99 _refine_diff_density_max 1.84 _refine_ls_number_reflns 1953 _refine_ls_number_parameters 136 _refine_ls_R_factor_obs 0.0345 _refine_ls_wR_factor_obs 0.0395 _refine_ls_goodness_of_fit_obs 1.1089 _refine_ls_shift/su_max 0.001499 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 1.59 0.554 1.16 ; _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 Re1 0.51150(3) 0.076932(16) 0.746266(13) 0.0162 1.0000 Uani Cl1 0.74323(19) -0.00910(12) 0.6610(1) 0.0307 1.0000 Uani C1 0.3089(7) 0.2149(4) 0.7463(4) 0.0221 1.0000 Uani C2 0.4780(8) 0.2619(4) 0.7180(5) 0.0256 1.0000 Uani C3 0.4910(9) 0.2110(5) 0.6265(4) 0.0302 1.0000 Uani C4 0.3349(8) 0.1322(5) 0.5947(4) 0.0300 1.0000 Uani C5 0.2222(7) 0.1344(5) 0.6685(4) 0.0264 1.0000 Uani C6 0.4151(7) 0.1030(5) 0.8869(3) 0.0214 1.0000 Uani C7 0.6240(7) 0.1084(5) 0.9111(4) 0.0246 1.0000 Uani C8 0.6910(8) 0.0011(5) 0.8890(4) 0.0269 1.0000 Uani C9 0.5289(9) -0.0721(4) 0.8513(4) 0.0283 1.0000 Uani C10 0.3601(8) -0.0093(4) 0.8499(4) 0.0237 1.0000 Uani C11 0.2839(8) 0.2087(4) 0.8565(4) 0.0213 1.0000 Uani C12 0.0749(8) 0.1853(4) 0.8613(4) 0.0284 1.0000 Uani C13 0.3593(8) 0.3135(5) 0.9180(4) 0.0287 1.0000 Uani H21 0.5700 0.3215 0.7568 0.0221 1.0000 Uiso H31 0.5893 0.2285 0.5869 0.0324 1.0000 Uiso H41 0.3114 0.0808 0.5309 0.0265 1.0000 Uiso H51 0.1015 0.0879 0.6657 0.0200 1.0000 Uiso H71 0.7035 0.1740 0.9374 0.0224 1.0000 Uiso H81 0.8325 -0.0208 0.9005 0.0259 1.0000 Uiso H91 0.5390 -0.1549 0.8289 0.0249 1.0000 Uiso H101 0.2263 -0.0384 0.8297 0.0206 1.0000 Uiso H131 0.3426 0.3065 0.9907 0.0265 1.0000 Uiso H132 0.5010 0.3251 0.9218 0.0265 1.0000 Uiso H133 0.2881 0.3831 0.8875 0.0265 1.0000 Uiso H121 0.0642 0.1821 0.9345 0.0244 1.0000 Uiso H122 -0.0092 0.2477 0.8263 0.0244 1.0000 Uiso H123 0.0327 0.1115 0.8282 0.0244 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 Re1 0.01353(15) 0.01845(17) 0.01732(16) 0.00077(6) 0.0049(1) 0.00049(6) Cl1 0.0278(7) 0.0374(8) 0.0285(6) -0.0021(5) 0.0098(5) 0.0114(5) C1 0.015(2) 0.028(3) 0.023(2) 0.005(2) 0.0050(19) 0.0094(19) C2 0.026(2) 0.019(3) 0.034(3) 0.010(2) 0.013(2) 0.002(2) C3 0.038(3) 0.026(3) 0.031(3) 0.016(2) 0.017(2) 0.010(2) C4 0.029(3) 0.039(4) 0.019(2) 0.005(2) 0.001(2) 0.012(2) C5 0.017(2) 0.032(3) 0.027(3) 0.005(2) -0.002(2) 0.003(2) C6 0.021(2) 0.033(3) 0.012(2) 0.0004(19) 0.0089(19) -0.006(2) C7 0.019(2) 0.032(3) 0.023(2) 0.003(2) 0.005(2) -0.001(2) C8 0.026(3) 0.026(3) 0.026(3) 0.007(2) -0.000(2) 0.006(2) C9 0.038(3) 0.020(3) 0.029(3) 0.0090(19) 0.010(3) -0.002(2) C10 0.028(3) 0.025(3) 0.019(2) 0.0037(19) 0.007(2) -0.010(2) C13 0.030(3) 0.032(3) 0.028(3) -0.008(2) 0.014(2) -0.002(2) C12 0.0184(3) 0.0377(3) 0.0302(3) 0.0002(2) 0.0080(2) -0.0044(2) C11 0.0144(3) 0.0238(3) 0.0260(3) -0.0020(2) 0.0054(2) 0.0001(2) _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 Re1 . Cl1 . 2.4383(13) yes Re1 . C1 . 2.175(5) yes Re1 . C2 . 2.218(5) yes Re1 . C3 . 2.245(5) yes Re1 . C4 . 2.245(5) yes Re1 . C5 . 2.199(5) yes Re1 . C9 . 2.246(5) yes Re1 . C8 . 2.246(5) yes Re1 . C7 . 2.223(5) yes Re1 . C6 . 2.186(5) yes Re1 . C10 . 2.202(5) yes C1 . C2 . 1.454(7) yes C1 . C5 . 1.448(7) yes C1 . C11 . 1.542(5) yes C2 . C3 . 1.398(8) yes C2 . H21 . 1.022(6) no C3 . C4 . 1.439(9) yes C3 . H31 . 0.995(5) no C4 . C5 . 1.416(8) yes C4 . H41 . 1.037(6) no C5 . H51 . 1.013(5) no C6 . C10 . 1.439(7) yes C6 . C11 . 1.556(5) yes C7 . C6 . 1.451(7) yes C7 . H71 . 0.977(6) no C8 . C7 . 1.408(8) yes C8 . H81 . 1.018(5) no C9 . C8 . 1.440(8) yes C9 . C10 . 1.409(8) yes C9 . H91 . 1.031(6) no C10 . H101 . 0.992(5) no C12 . C11 . 1.531 yes C12 . H121 . 1.011 no C12 . H122 . 0.998 no C12 . H123 . 0.994 no C13 . C11 . 1.519(5) yes C13 . H131 . 1.020(5) no C13 . H132 . 1.009(6) no C13 . H133 . 1.003(6) 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 Cl1 . Re1 . C1 . 146.29(13) yes Cl1 . Re1 . C2 . 112.70(14) yes C1 . Re1 . C2 . 38.64(18) yes Cl1 . Re1 . C3 . 83.83(14) yes C1 . Re1 . C3 . 62.52(19) yes C2 . Re1 . C3 . 36.5(2) yes Cl1 . Re1 . C4 . 89.36(15) yes C1 . Re1 . C4 . 63.15(19) yes C2 . Re1 . C4 . 62.7(2) yes C3 . Re1 . C4 . 37.4(2) yes Cl1 . Re1 . C5 . 124.34(15) yes C1 . Re1 . C5 . 38.6(2) yes C2 . Re1 . C5 . 64.0(2) yes C3 . Re1 . C5 . 62.4(2) yes C4 . Re1 . C5 . 37.1(2) yes Cl1 . Re1 . C9 . 91.55(17) yes C1 . Re1 . C9 . 121.8(2) yes C2 . Re1 . C9 . 150.1(2) yes C3 . Re1 . C9 . 173.3(2) yes C4 . Re1 . C9 . 138.1(2) yes Cl1 . Re1 . C8 . 85.74(15) yes C1 . Re1 . C8 . 123.12(19) yes C2 . Re1 . C8 . 123.9(2) yes C3 . Re1 . C8 . 146.3(2) yes C4 . Re1 . C8 . 173.0(2) yes Cl1 . Re1 . C7 . 114.49(14) yes C1 . Re1 . C7 . 87.9(2) yes C2 . Re1 . C7 . 90.5(2) yes C3 . Re1 . C7 . 123.8(2) yes C4 . Re1 . C7 . 150.2(2) yes Cl1 . Re1 . C6 . 148.19(14) yes C1 . Re1 . C6 . 63.58(19) yes C2 . Re1 . C6 . 88.2(2) yes C3 . Re1 . C6 . 123.1(2) yes C4 . Re1 . C6 . 122.1(2) yes Cl1 . Re1 . C10 . 126.20(15) yes C1 . Re1 . C10 . 85.7(2) yes C2 . Re1 . C10 . 121.0(2) yes C3 . Re1 . C10 . 145.4(2) yes C4 . Re1 . C10 . 117.5(2) yes C5 . Re1 . C9 . 117.1(2) yes C5 . Re1 . C8 . 145.5(2) yes C5 . Re1 . C7 . 121.0(2) yes C5 . Re1 . C6 . 85.8(2) yes C5 . Re1 . C10 . 84.6(2) yes C6 . Re1 . C10 . 38.28(19) yes C7 . Re1 . C6 . 38.42(18) yes C7 . Re1 . C10 . 63.63(19) yes C8 . Re1 . C6 . 62.5(2) yes C8 . Re1 . C7 . 36.7(2) yes C8 . Re1 . C10 . 62.3(2) yes C9 . Re1 . C6 . 62.8(2) yes C9 . Re1 . C7 . 62.6(2) yes C9 . Re1 . C8 . 37.4(2) yes C9 . Re1 . C10 . 36.9(2) yes Re1 . C1 . C2 . 72.3(3) yes Re1 . C1 . C5 . 71.5(3) yes C2 . C1 . C5 . 107.5(4) yes Re1 . C1 . C11 . 100.7(2) yes C2 . C1 . C11 . 123.8(4) yes C5 . C1 . C11 . 123.2(4) yes Re1 . C2 . C1 . 69.1(3) yes Re1 . C2 . C3 . 72.8(3) yes C1 . C2 . C3 . 107.1(5) yes Re1 . C2 . H21 . 123.8(4) no C1 . C2 . H21 . 127.0(5) no C3 . C2 . H21 . 125.9(5) no Re1 . C3 . C2 . 70.7(3) yes Re1 . C3 . C4 . 71.3(3) yes C2 . C3 . C4 . 109.9(5) yes Re1 . C3 . H31 . 126.5(4) no C2 . C3 . H31 . 125.8(6) no C4 . C3 . H31 . 124.3(6) no Re1 . C4 . C3 . 71.3(3) yes Re1 . C4 . C5 . 69.7(3) yes C3 . C4 . C5 . 107.5(5) yes Re1 . C4 . H41 . 122.8(4) no C3 . C4 . H41 . 126.5(6) no C5 . C4 . H41 . 126.0(6) no Re1 . C5 . C1 . 69.8(3) yes Re1 . C5 . C4 . 73.2(3) yes C1 . C5 . C4 . 107.9(5) yes Re1 . C5 . H51 . 123.1(4) no C1 . C5 . H51 . 127.0(5) no C4 . C5 . H51 . 125.1(6) no Re1 . C9 . C8 . 71.3(3) yes Re1 . C9 . C10 . 69.8(3) yes C8 . C9 . C10 . 107.7(5) yes Re1 . C9 . H91 . 123.6(4) no C8 . C9 . H91 . 124.7(6) no C10 . C9 . H91 . 127.7(6) no Re1 . C8 . C9 . 71.3(3) yes Re1 . C8 . C7 . 70.7(3) yes C9 . C8 . C7 . 109.3(5) yes Re1 . C8 . H81 . 125.7(4) no C9 . C8 . H81 . 126.1(5) no C7 . C8 . H81 . 124.6(5) no Re1 . C7 . C8 . 72.5(3) yes Re1 . C7 . C6 . 69.4(3) yes C8 . C7 . C6 . 107.0(5) yes Re1 . C7 . H71 . 123.0(4) no C8 . C7 . H71 . 126.3(5) no C6 . C7 . H71 . 126.7(6) no Re1 . C6 . C7 . 72.2(3) yes Re1 . C6 . C10 . 71.5(3) yes C7 . C6 . C10 . 107.6(5) yes Re1 . C6 . C11 . 99.8(2) yes C7 . C6 . C11 . 123.3(4) yes C10 . C6 . C11 . 123.0(4) yes Re1 . C10 . C9 . 73.2(3) yes Re1 . C10 . C6 . 70.3(3) yes C9 . C10 . C6 . 108.4(5) yes Re1 . C10 . H101 . 124.3(4) no C9 . C10 . H101 . 125.8(5) no C6 . C10 . H101 . 125.7(5) no C11 . C13 . H131 . 111.0(4) no C11 . C13 . H132 . 111.4(4) no H131 . C13 . H132 . 107.2(5) no C11 . C13 . H133 . 111.0(4) no H131 . C13 . H133 . 107.7(5) no H132 . C13 . H133 . 108.5(5) no C11 . C12 . H121 . 109.761 no C11 . C12 . H122 . 109.413 no H121 . C12 . H122 . 108.744 no C11 . C12 . H123 . 109.686 no H121 . C12 . H123 . 109.096 no H122 . C12 . H123 . 110.124 no C1 . C11 . C6 . 95.8(2) yes C1 . C11 . C13 . 112.8(3) yes C6 . C11 . C13 . 113.0(3) yes C1 . C11 . C12 . 112.07(18) yes C6 . C11 . C12 . 112.10(18) yes C13 . C11 . C12 . 110.5(2) yes #===END