#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/31/68/4316831.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_4316831 loop_ _publ_author_name 'Jeffrey S. Ovens' 'Andrew R. Geisheimer' 'Alexei A. Bokov' 'Zuo-Guang Ye' 'Daniel B. Leznoff' _publ_contact_author_address ; Leznoff, Daniel B. Department of Chemistry Simon Fraser University Burnaby, British Columbia Canada V5A 1S6 ; _publ_contact_author_email dleznoff@sfu.ca _publ_contact_author_fax +1-778-782-3765 _publ_contact_author_name 'Daniel B. Leznoff' _publ_contact_author_phone +1-778-782-4887 _publ_section_title ; The Use of Polarizable [AuX2(CN)2]- (X = Br, I) Building Blocks Toward the Formation of Birefringent Coordination Polymers ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 9609 _journal_page_last 9616 _journal_volume 49 _journal_year 2010 _chemical_formula_moiety 'C18 H36 Au1 I2 N3' _chemical_formula_sum 'C18 H36 Au I2 N3' _chemical_formula_weight 745.28 _chemical_name_systematic ' ' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 116.446(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.363(3) _cell_length_b 17.918(4) _cell_length_c 13.020(3) _cell_measurement_reflns_used 6473 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.72 _cell_measurement_theta_min 2.16 _cell_volume 2582.4(10) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution ; SIR92 (Altomare et al, 1994) CRYSTALS (Watkin, 1988) ; _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.914 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.064 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 15127 _diffrn_reflns_theta_full 26.435 _diffrn_reflns_theta_max 28.424 _diffrn_reflns_theta_min 1.890 _exptl_absorpt_coefficient_mu 8.093 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.3321 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour orange-red _exptl_crystal_density_diffrn 1.917 _exptl_crystal_description plate _exptl_crystal_F_000 1400 _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.54 _refine_diff_density_min -1.08 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.1494 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 219 _refine_ls_number_reflns 2903 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1132 _refine_ls_R_factor_gt 0.0545 _refine_ls_shift/su_max 0.0012751 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F) + ( 0.02P)^2^ + 0.10P] ,where P=(max(Fo,0) + 2Fc)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1025 _refine_ls_wR_factor_gt 0.0687 _refine_ls_wR_factor_ref 0.0671 _reflns_limit_h_max 14 _reflns_limit_h_min -16 _reflns_limit_k_max 24 _reflns_limit_k_min 0 _reflns_limit_l_max 17 _reflns_limit_l_min 0 _reflns_number_gt 3070 _reflns_number_total 5937 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 4.47 _oxford_diffrn_Wilson_scale 376.83 _oxford_refine_ls_r_factor_ref 0.0518 _oxford_refine_ls_scale 0.06140(15) _oxford_reflns_number_all 5937 _oxford_reflns_threshold_expression_ref I>2.5\s(I) _[local]_cod_data_source_file ic101357y_si_001_3.cif _[local]_cod_data_source_block diIodo _[local]_cod_chemical_formula_sum_orig 'C18 H36 Au1 I2 N3' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 4316831 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_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 _oxford_atom_site_special_shape _atom_site_attached_hydrogens Au1 Au 0.50633(5) 0.32120(3) 0.22368(5) 0.0608 1.0000 Uani . . . . . . . I1 I 0.36045(12) 0.22343(7) 0.08083(11) 0.0935 1.0000 Uani . . . . . . . I2 I 0.65371(9) 0.41814(6) 0.36777(9) 0.0772 1.0000 Uani . . . . . . . N1 N 0.4970(9) 0.2790(6) 0.7238(9) 0.0559 1.0000 Uani . . . . . . . N11 N 0.3392(13) 0.3270(8) 0.3458(14) 0.0923 1.0000 Uani . . . . . . . N21 N 0.6643(12) 0.3181(9) 0.0937(12) 0.0878 1.0000 Uani . . . . . . . C1 C 0.4010(13) 0.3236(8) 0.3041(13) 0.0614 1.0000 Uani . . . . . . . C2 C 0.6102(13) 0.3186(8) 0.1433(12) 0.0595 1.0000 Uani . . . . . . . C11 C 0.3894(12) 0.3205(8) 0.7249(13) 0.0634 1.0000 Uani . . . . . . . C12 C 0.4151(15) 0.3697(9) 0.8269(14) 0.0775 1.0000 Uani . . . . . . . C13 C 0.2972(17) 0.4023(10) 0.8178(18) 0.0995 1.0000 Uani . . . . . . . C14 C 0.322(2) 0.4593(12) 0.911(2) 0.1343 1.0000 Uani . . . . . . . C21 C 0.5991(12) 0.3319(9) 0.7420(13) 0.0661 1.0000 Uani . . . . . . . C22 C 0.5667(15) 0.3941(9) 0.6541(14) 0.0785 1.0000 Uani . . . . . . . C23 C 0.6702(19) 0.4490(12) 0.6816(18) 0.1100 1.0000 Uani . . . . . . . C24 C 0.7069(18) 0.4885(11) 0.7917(19) 0.1194 1.0000 Uani . . . . . . . C31 C 0.4469(12) 0.2406(8) 0.6087(12) 0.0645 1.0000 Uani . . . . . . . C32 C 0.5373(15) 0.1950(9) 0.5859(13) 0.0769 1.0000 Uani . . . . . . . C33 C 0.4712(19) 0.1482(12) 0.4800(15) 0.1055 1.0000 Uani . . . . . . . C34 C 0.546(2) 0.1082(14) 0.439(2) 0.1490 1.0000 Uani . . . . . . . C41 C 0.5504(14) 0.2231(9) 0.8236(12) 0.0729 1.0000 Uani . . . . . . . C42 C 0.4660(18) 0.1615(11) 0.8227(17) 0.1050 1.0000 Uani . . . . . . . C43 C 0.532(3) 0.1059(14) 0.919(2) 0.1464 1.0000 Uani . . . . . . . C44 C 0.586(4) 0.0503(18) 0.890(3) 0.2592 1.0000 Uani . . . . . . . H111 H 0.3544 0.3517 0.6571 0.083(13) 1.0000 Uiso R . . . . . . H112 H 0.3311 0.2835 0.7216 0.083(13) 1.0000 Uiso R . . . . . . H121 H 0.4516 0.3407 0.8968 0.103(13) 1.0000 Uiso R . . . . . . H122 H 0.4695 0.4097 0.8293 0.103(13) 1.0000 Uiso R . . . . . . H131 H 0.2462 0.3631 0.8226 0.122(13) 1.0000 Uiso R . . . . . . H132 H 0.2566 0.4275 0.7444 0.122(13) 1.0000 Uiso R . . . . . . H141 H 0.2483 0.4787 0.9086 0.19(3) 1.0000 Uiso R . . . . . . H142 H 0.3672 0.4348 0.9838 0.19(3) 1.0000 Uiso R . . . . . . H143 H 0.3690 0.4997 0.9036 0.19(3) 1.0000 Uiso R . . . . . . H211 H 0.6635 0.3033 0.7383 0.082(13) 1.0000 Uiso R . . . . . . H212 H 0.6270 0.3545 0.8173 0.082(13) 1.0000 Uiso R . . . . . . H221 H 0.4989 0.4215 0.6544 0.103(13) 1.0000 Uiso R . . . . . . H222 H 0.5433 0.3730 0.5788 0.103(13) 1.0000 Uiso R . . . . . . H231 H 0.6461 0.4868 0.6217 0.137(13) 1.0000 Uiso R . . . . . . H232 H 0.7387 0.4214 0.6841 0.137(13) 1.0000 Uiso R . . . . . . H241 H 0.7695 0.5242 0.8041 0.17(3) 1.0000 Uiso R . . . . . . H242 H 0.6385 0.5137 0.7919 0.17(3) 1.0000 Uiso R . . . . . . H243 H 0.7365 0.4524 0.8524 0.17(3) 1.0000 Uiso R . . . . . . H311 H 0.4142 0.2780 0.5486 0.089(13) 1.0000 Uiso R . . . . . . H312 H 0.3827 0.2075 0.6042 0.089(13) 1.0000 Uiso R . . . . . . H321 H 0.5935 0.2272 0.5742 0.097(13) 1.0000 Uiso R . . . . . . H322 H 0.5811 0.1629 0.6513 0.097(13) 1.0000 Uiso R . . . . . . H331 H 0.4250 0.1107 0.4976 0.139(13) 1.0000 Uiso R . . . . . . H332 H 0.4171 0.1798 0.4182 0.139(13) 1.0000 Uiso R . . . . . . H341 H 0.6036 0.0784 0.5006 0.22(3) 1.0000 Uiso R . . . . . . H342 H 0.4984 0.0763 0.3753 0.22(3) 1.0000 Uiso R . . . . . . H343 H 0.5882 0.1439 0.4153 0.22(3) 1.0000 Uiso R . . . . . . H411 H 0.6188 0.1990 0.8203 0.095(13) 1.0000 Uiso R . . . . . . H412 H 0.5765 0.2497 0.8954 0.095(13) 1.0000 Uiso R . . . . . . H421 H 0.4005 0.1835 0.8337 0.127(13) 1.0000 Uiso R . . . . . . H422 H 0.4345 0.1368 0.7486 0.127(13) 1.0000 Uiso R . . . . . . H431 H 0.5892 0.1304 0.9856 0.183(13) 1.0000 Uiso R . . . . . . H432 H 0.4740 0.0812 0.9352 0.183(13) 1.0000 Uiso R . . . . . . H441 H 0.6249 0.0150 0.9500 0.25(3) 1.0000 Uiso R . . . . . . H442 H 0.6452 0.0746 0.8737 0.25(3) 1.0000 Uiso R . . . . . . H443 H 0.5299 0.0253 0.8233 0.25(3) 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 Au1 0.0570(3) 0.0633(4) 0.0590(3) 0.0052(3) 0.0231(3) 0.0033(3) I1 0.0922(8) 0.0916(9) 0.0993(9) -0.0246(7) 0.0449(7) -0.0247(7) I2 0.0647(6) 0.0826(8) 0.0723(7) -0.0076(6) 0.0196(5) -0.0032(6) N1 0.052(6) 0.061(8) 0.056(7) -0.003(6) 0.025(5) 0.001(6) N11 0.085(10) 0.109(13) 0.104(12) 0.011(9) 0.062(10) -0.007(9) N21 0.061(8) 0.128(14) 0.072(9) -0.016(9) 0.027(7) 0.001(8) C1 0.064(9) 0.040(8) 0.077(10) 0.009(7) 0.030(8) 0.003(7) C2 0.069(9) 0.046(8) 0.060(9) 0.006(7) 0.026(8) 0.011(7) C11 0.052(8) 0.070(10) 0.069(9) 0.005(8) 0.028(7) 0.016(7) C12 0.081(11) 0.082(12) 0.078(11) 0.007(9) 0.043(9) 0.015(9) C13 0.100(13) 0.093(14) 0.139(17) 0.016(13) 0.083(14) 0.022(11) C14 0.18(2) 0.108(17) 0.18(2) -0.039(17) 0.14(2) -0.020(17) C21 0.049(8) 0.087(12) 0.060(9) -0.001(8) 0.022(7) 0.000(8) C22 0.086(11) 0.077(11) 0.071(10) -0.023(9) 0.033(9) -0.019(10) C23 0.119(17) 0.110(16) 0.110(16) -0.038(14) 0.059(14) -0.027(14) C24 0.101(15) 0.070(13) 0.14(2) -0.012(13) 0.016(14) -0.006(11) C31 0.057(8) 0.072(10) 0.064(9) -0.017(8) 0.026(7) -0.011(8) C32 0.086(12) 0.085(12) 0.065(10) -0.004(9) 0.038(9) 0.008(9) C33 0.119(16) 0.114(16) 0.071(11) -0.042(11) 0.031(11) 0.005(13) C34 0.16(2) 0.16(2) 0.117(19) -0.043(17) 0.057(18) 0.033(19) C41 0.069(10) 0.092(13) 0.050(9) 0.014(8) 0.020(8) 0.025(9) C42 0.117(16) 0.091(14) 0.099(14) 0.041(12) 0.040(13) 0.005(12) C43 0.18(3) 0.117(19) 0.14(2) 0.054(17) 0.08(2) 0.070(19) C44 0.31(5) 0.18(3) 0.28(5) 0.07(3) 0.13(4) 0.16(4) 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 C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956 12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4' 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 I1 . Au1 . I2 . 179.49(5) yes I1 . Au1 . C1 . 89.0(4) yes I2 . Au1 . C1 . 91.1(4) yes I1 . Au1 . C2 . 90.7(4) yes I2 . Au1 . C2 . 89.2(4) yes C1 . Au1 . C2 . 179.7(6) yes Au1 . I1 . I2 4_454 178.24(5) yes Au1 . I2 . I1 4_555 96.21(4) yes C11 . N1 . C21 . 111.2(11) yes C11 . N1 . C31 . 104.9(10) yes C21 . N1 . C31 . 112.8(11) yes C11 . N1 . C41 . 110.9(11) yes C21 . N1 . C41 . 105.2(11) yes C31 . N1 . C41 . 112.0(11) yes Au1 . C1 . N11 . 177.1(14) yes Au1 . C2 . N21 . 176.9(14) yes N1 . C11 . C12 . 116.8(12) yes N1 . C11 . H111 . 108.0 no C12 . C11 . H111 . 107.4 no N1 . C11 . H112 . 107.5 no C12 . C11 . H112 . 107.6 no H111 . C11 . H112 . 109.5 no C11 . C12 . C13 . 109.7(14) yes C11 . C12 . H121 . 110.0 no C13 . C12 . H121 . 107.9 no C11 . C12 . H122 . 109.3 no C13 . C12 . H122 . 110.1 no H121 . C12 . H122 . 109.8 no C12 . C13 . C14 . 110.7(18) yes C12 . C13 . H131 . 110.3 no C14 . C13 . H131 . 110.0 no C12 . C13 . H132 . 108.1 no C14 . C13 . H132 . 108.0 no H131 . C13 . H132 . 109.7 no C13 . C14 . H141 . 111.5 no C13 . C14 . H142 . 107.6 no H141 . C14 . H142 . 109.5 no C13 . C14 . H143 . 109.7 no H141 . C14 . H143 . 109.2 no H142 . C14 . H143 . 109.3 no N1 . C21 . C22 . 114.9(12) yes N1 . C21 . H211 . 108.0 no C22 . C21 . H211 . 107.3 no N1 . C21 . H212 . 108.5 no C22 . C21 . H212 . 108.1 no H211 . C21 . H212 . 109.9 no C21 . C22 . C23 . 112.6(15) yes C21 . C22 . H221 . 107.8 no C23 . C22 . H221 . 107.9 no C21 . C22 . H222 . 109.6 no C23 . C22 . H222 . 109.4 no H221 . C22 . H222 . 109.4 no C22 . C23 . C24 . 113.6(17) yes C22 . C23 . H231 . 109.5 no C24 . C23 . H231 . 107.3 no C22 . C23 . H232 . 107.9 no C24 . C23 . H232 . 109.0 no H231 . C23 . H232 . 109.5 no C23 . C24 . H241 . 111.0 no C23 . C24 . H242 . 109.7 no H241 . C24 . H242 . 109.3 no C23 . C24 . H243 . 108.6 no H241 . C24 . H243 . 109.1 no H242 . C24 . H243 . 109.1 no N1 . C31 . C32 . 115.3(12) yes N1 . C31 . H311 . 108.9 no C32 . C31 . H311 . 107.0 no N1 . C31 . H312 . 107.5 no C32 . C31 . H312 . 108.3 no H311 . C31 . H312 . 109.7 no C31 . C32 . C33 . 109.4(14) yes C31 . C32 . H321 . 110.7 no C33 . C32 . H321 . 108.9 no C31 . C32 . H322 . 108.6 no C33 . C32 . H322 . 109.7 no H321 . C32 . H322 . 109.6 no C32 . C33 . C34 . 115.9(17) yes C32 . C33 . H331 . 107.7 no C34 . C33 . H331 . 106.6 no C32 . C33 . H332 . 109.2 no C34 . C33 . H332 . 107.5 no H331 . C33 . H332 . 109.8 no C33 . C34 . H341 . 108.6 no C33 . C34 . H342 . 111.2 no H341 . C34 . H342 . 109.3 no C33 . C34 . H343 . 108.4 no H341 . C34 . H343 . 109.6 no H342 . C34 . H343 . 109.7 no N1 . C41 . C42 . 115.6(12) yes N1 . C41 . H411 . 107.9 no C42 . C41 . H411 . 106.7 no N1 . C41 . H412 . 109.2 no C42 . C41 . H412 . 107.4 no H411 . C41 . H412 . 109.9 no C41 . C42 . C43 . 110.7(18) yes C41 . C42 . H421 . 108.7 no C43 . C42 . H421 . 109.0 no C41 . C42 . H422 . 108.1 no C43 . C42 . H422 . 110.3 no H421 . C42 . H422 . 109.9 no C42 . C43 . C44 . 114(2) yes C42 . C43 . H431 . 111.0 no C44 . C43 . H431 . 110.0 no C42 . C43 . H432 . 107.8 no C44 . C43 . H432 . 103.8 no H431 . C43 . H432 . 109.5 no C43 . C44 . H441 . 113.4 no C43 . C44 . H442 . 104.3 no H441 . C44 . H442 . 109.5 no C43 . C44 . H443 . 110.5 no H441 . C44 . H443 . 109.5 no H442 . C44 . H443 . 109.5 no 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 Au1 . I1 . 2.6064(14) yes Au1 . I2 . 2.6100(13) yes Au1 . C1 . 2.002(16) yes Au1 . C2 . 1.986(16) yes I1 . I2 4_454 3.7879(17) yes N1 . C11 . 1.529(16) yes N1 . C21 . 1.511(17) yes N1 . C31 . 1.509(17) yes N1 . C41 . 1.537(17) yes N11 . C1 . 1.119(18) yes N21 . C2 . 1.118(18) yes C11 . C12 . 1.51(2) yes C11 . H111 . 0.970 no C11 . H112 . 0.965 no C12 . C13 . 1.52(2) yes C12 . H121 . 0.967 no C12 . H122 . 0.974 no C13 . C14 . 1.51(3) yes C13 . H131 . 0.964 no C13 . H132 . 0.971 no C14 . H141 . 0.959 no C14 . H142 . 0.960 no C14 . H143 . 0.963 no C21 . C22 . 1.52(2) yes C21 . H211 . 0.966 no C21 . H212 . 0.971 no C22 . C23 . 1.52(2) yes C22 . H221 . 0.973 no C22 . H222 . 0.967 no C23 . C24 . 1.48(2) yes C23 . H231 . 0.972 no C23 . H232 . 0.968 no C24 . H241 . 0.961 no C24 . H242 . 0.962 no C24 . H243 . 0.959 no C31 . C32 . 1.517(19) yes C31 . H311 . 0.971 no C31 . H312 . 0.971 no C32 . C33 . 1.51(2) yes C32 . H321 . 0.966 no C32 . H322 . 0.969 no C33 . C34 . 1.45(3) yes C33 . H331 . 0.973 no C33 . H332 . 0.967 no C34 . H341 . 0.964 no C34 . H342 . 0.962 no C34 . H343 . 0.955 no C41 . C42 . 1.51(2) yes C41 . H411 . 0.967 no C41 . H412 . 0.968 no C42 . C43 . 1.52(3) yes C42 . H421 . 0.967 no C42 . H422 . 0.971 no C43 . C44 . 1.34(3) yes C43 . H431 . 0.950 no C43 . H432 . 0.950 no C44 . H441 . 0.950 no C44 . H442 . 0.950 no C44 . H443 . 0.950 no