#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006268.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_2006268 loop_ _publ_author_name 'Suh, I.-H.' 'Choi, S.' 'Lewis, D. E.' 'Jensen, W. P.' _publ_section_title ; Two Related Benzylcamphor Dimers ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 963 _journal_page_last 967 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'C34 H42 O2' _chemical_formula_sum 'C34 H42 O2' _chemical_formula_weight 482.70 _chemical_name_systematic ; ? ; _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.0 _cell_angle_beta 101.012(17) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 13.453(3) _cell_length_b 10.1847(16) _cell_length_c 10.2639(18) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 29.50 _cell_measurement_theta_min 25.00 _cell_volume 1380.4(5) _computing_data_reduction 'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)' _computing_molecular_graphics NRCVAX _computing_publication_material 'NRCVAX TABLES Jan 94 Version' _computing_structure_refinement 'NRCVAX LSTSQ' _computing_structure_solution 'NRCVAX SOLVER' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Nonius CAD-4 ' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'xray tube' _diffrn_radiation_type 'Copper K\a' _diffrn_radiation_wavelength 1.54056 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2040 _diffrn_reflns_theta_max 59.88 _diffrn_reflns_theta_min 0.00 _diffrn_standards_decay_% 2.2 _diffrn_standards_interval_time 180 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.50 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 1.0000 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.161 _exptl_crystal_description prism _exptl_crystal_F_000 525.34 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.24 _refine_diff_density_min -0.30 _refine_ls_extinction_coef '1.32(7) x 10^-6^' _refine_ls_extinction_method 'Larson (1970)' _refine_ls_goodness_of_fit_obs 7.32 _refine_ls_hydrogen_treatment 'H-atom parameters not refined' _refine_ls_matrix_type atomblock _refine_ls_number_parameters 325 _refine_ls_number_reflns 1808 _refine_ls_R_factor_all 0.080 _refine_ls_R_factor_obs 0.080 _refine_ls_shift/esd_max 0.125 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 1/\s^2^(F) _refine_ls_wR_factor_all 0.067 _refine_ls_wR_factor_obs 0.067 _reflns_number_observed 1808 _reflns_number_total 2040 _reflns_observed_criterion 'Inet > 3.0\s(Inet)' _[local]_cod_data_source_file bk1252.cif _[local]_cod_data_source_block 2 _[local]_cod_cif_authors_sg_H-M 'P 21' _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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 1380.4(4) _cod_database_code 2006268 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z 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 _atom_site_aniso_type_symbol O1 0.050(5) 0.081(6) 0.043(4) -0.022(5) 0.001(3) -0.006(5) O O2 0.088(6) 0.082(7) 0.033(4) -0.034(6) 0.010(4) -0.013(5) O C1 0.066(7) 0.041(6) 0.029(5) -0.007(6) -0.001(5) 0.002(6) C C2 0.041(6) 0.042(7) 0.030(5) -0.004(5) 0.001(4) -0.002(5) C C3 0.050(7) 0.050(7) 0.025(5) -0.002(6) -0.006(5) 0.003(5) C C4 0.043(7) 0.054(8) 0.022(5) -0.020(6) -0.002(5) -0.003(5) C C5 0.061(7) 0.034(6) 0.031(5) -0.004(6) 0.003(5) -0.007(5) C C6 0.064(8) 0.052(8) 0.038(6) 0.016(7) -0.013(5) 0.003(6) C C7 0.086(9) 0.033(6) 0.031(6) 0.002(6) -0.007(5) 0.002(5) C C8 0.064(7) 0.051(7) 0.016(4) -0.022(7) -0.003(4) -0.003(5) C C9 0.053(6) 0.041(6) 0.028(5) 0.000(6) -0.007(4) -0.007(5) C C10 0.058(7) 0.057(8) 0.035(6) 0.005(6) -0.017(5) -0.008(6) C C11 0.072(8) 0.065(8) 0.038(6) -0.025(7) -0.023(5) -0.003(6) C C12 0.078(8) 0.082(9) 0.022(5) 0.003(8) 0.015(5) -0.007(7) C C13 0.054(6) 0.043(7) 0.029(5) -0.007(6) -0.008(5) -0.005(5) C C14 0.027(5) 0.050(7) 0.034(6) -0.005(6) -0.007(4) 0.003(5) C C15 0.036(6) 0.047(7) 0.047(6) -0.009(5) 0.005(5) -0.011(6) C C16 0.044(6) 0.097(11) 0.034(6) 0.001(7) -0.012(5) -0.012(7) C C17 0.058(8) 0.118(13) 0.081(9) -0.014(9) -0.021(7) -0.041(9) C C18 0.071(8) 0.061(9) 0.054(7) -0.019(7) 0.020(6) 0.002(7) C C19 0.106(10) 0.036(7) 0.053(7) -0.013(7) 0.009(7) -0.018(6) C C20 0.22(2) 0.052(10) 0.074(10) 0.036(12) -0.026(11) -0.006(8) C C21 0.150(14) 0.064(10) 0.071(9) -0.031(10) -0.005(9) -0.021(8) C C22 0.098(10) 0.083(11) 0.038(6) -0.014(8) 0.009(6) -0.025(7) C C23 0.049(7) 0.050(7) 0.026(5) 0.013(6) -0.011(5) -0.001(5) C C24 0.061(8) 0.053(8) 0.044(6) -0.001(7) -0.013(6) 0.003(6) C C25 0.113(11) 0.058(9) 0.025(6) 0.034(9) -0.019(6) 0.005(6) C C26 0.092(10) 0.097(12) 0.037(7) 0.047(10) -0.020(7) -0.012(8) C C27 0.063(8) 0.128(14) 0.049(7) 0.044(9) -0.013(6) -0.023(9) C C28 0.069(8) 0.082(10) 0.039(6) 0.026(8) -0.002(6) -0.009(7) C C29 0.055(7) 0.051(7) 0.023(5) -0.006(6) -0.011(5) 0.000(5) C C30 0.051(6) 0.058(8) 0.029(5) 0.005(6) -0.015(5) 0.002(6) C C31 0.133(11) 0.039(7) 0.036(6) 0.024(10) -0.007(7) 0.001(6) C C32 0.093(10) 0.077(10) 0.037(7) 0.041(10) -0.020(7) -0.012(8) C C33 0.073(9) 0.110(12) 0.038(7) 0.018(10) 0.003(6) -0.030(8) C C34 0.044(6) 0.083(9) 0.030(6) 0.006(7) 0.004(5) -0.008(6) C loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol O1 0.1687(5) 0.75770 0.2636(6) 0.059(5) Uij O O2 0.3309(6) 0.6787(9) -0.2628(6) 0.068(5) Uij O C1 0.1915(8) 0.6782(14) -0.0440(8) 0.046(6) Uij C C2 0.2938(7) 0.7434(13) 0.0314(8) 0.038(6) Uij C C3 0.2749(7) 0.8583(13) 0.1195(9) 0.043(6) Uij C C4 0.2274(8) 0.8419(14) 0.2441(9) 0.041(6) Uij C C5 0.2683(7) 0.9554(13) 0.3336(8) 0.043(6) Uij C C6 0.2263(8) 1.0809(15) 0.2544(10) 0.055(7) Uij C C7 0.2984(8) 1.0914(13) 0.1507(9) 0.053(7) Uij C C8 0.3543(7) 0.9644(15) 0.1657(8) 0.045(6) Uij C C9 0.3796(7) 0.9495(14) 0.3233(8) 0.043(6) Uij C C10 0.4345(8) 0.8227(14) 0.3745(9) 0.053(7) Uij C C11 0.4440(8) 1.0636(15) 0.3906(9) 0.063(7) Uij C C12 0.2428(8) 0.9473(16) 0.4748(8) 0.060(8) Uij C C13 0.2141(7) 0.5721(14) -0.1423(9) 0.044(6) Uij C C14 0.2615(7) 0.6048(14) -0.2592(9) 0.039(6) Uij C C15 0.2097(7) 0.5186(13) -0.3736(9) 0.044(6) Uij C C16 0.1071(8) 0.5916(15) -0.4130(9) 0.061(8) Uij C C17 0.0474(8) 0.5549(18) -0.3055(12) 0.090(9) Uij C C18 0.1284(9) 0.4770(16) -0.2044(11) 0.061(8) Uij C C19 0.1825(10) 0.4011(14) -0.3029(11) 0.066(8) Uij C C20 0.2719(14) 0.3223(17) -0.2348(14) 0.124(14) Uij C C21 0.1022(11) 0.3066(16) -0.3936(12) 0.098(11) Uij C C22 0.2658(9) 0.5031(15) -0.4870(9) 0.074(8) Uij C C23 0.1188(7) 0.7847(14) -0.1037(9) 0.044(6) Uij C C24 0.1411(8) 0.8741(14) -0.1985(10) 0.056(7) Uij C C25 0.0754(10) 0.9715(16) -0.2506(9) 0.070(8) Uij C C26 -0.0192(10) 0.9760(18) -0.2140(10) 0.080(10) Uij C C27 -0.0425(9) 0.8883(19) -0.1214(11) 0.083(10) Uij C C28 0.0240(9) 0.7928(15) -0.0652(9) 0.065(8) Uij C C29 0.3672(8) 0.6376(14) 0.0968(9) 0.045(6) Uij C C30 0.3382(8) 0.5414(15) 0.1806(9) 0.049(6) Uij C C31 0.4098(11) 0.4487(16) 0.2378(10) 0.073(9) Uij C C32 0.5031(10) 0.4442(18) 0.2137(10) 0.073(9) Uij C C33 0.5359(9) 0.5412(19) 0.1335(10) 0.075(9) Uij C C34 0.4635(8) 0.6355(15) 0.0741(9) 0.053(7) Uij C H1 0.161 0.632 0.033 0.06(2) Uiso H H2 0.329 0.787 -0.046 0.05(5) Uiso H H3 0.217 0.915 0.054 0.05(5) Uiso H H6A 0.233 1.168 0.316 0.06(4) Uiso H H6B 0.149 1.072 0.203 0.06(2) Uiso H H7A 0.348 1.176 0.176 0.06(3) Uiso H H7B 0.255 1.110 0.052 0.06(5) Uiso H H8 0.420 0.963 0.121 0.06(2) Uiso H H10A 0.505 0.813 0.338 0.06(3) Uiso H H10B 0.447 0.831 0.481 0.06(4) Uiso H H10C 0.390 0.738 0.338 0.06(6) Uiso H H11A 0.502 1.094 0.337 0.07(5) Uiso H H11B 0.471 1.050 0.497 0.07(12) Uiso H H11C 0.389 1.144 0.365 0.07(5) Uiso H H12A 0.266 0.850 0.504 0.07(4) Uiso H H12B 0.164 0.957 0.481 0.07(3) Uiso H H12C 0.279 1.019 0.550 0.07(5) Uiso H H13 0.266 0.507 -0.081 0.05(3) Uiso H H16A 0.123 0.695 -0.421 0.07(3) Uiso H H16B 0.069 0.567 -0.515 0.1(2) Uiso H H17A 0.023 0.651 -0.263 0.1(6) Uiso H H17B -0.019 0.506 -0.350 0.10(5) Uiso H H18 0.091 0.417 -0.141 0.07(7) Uiso H H20A 0.334 0.382 -0.187 0.12(3) Uiso H H20B 0.301 0.267 -0.313 0.1(2) Uiso H H20C 0.249 0.251 -0.169 0.12(7) Uiso H H21A 0.136 0.232 -0.448 0.10(18) Uiso H H21B 0.047 0.361 -0.466 0.10(11) Uiso H H21C 0.058 0.258 -0.332 0.10(6) Uiso H H22A 0.273 0.607 -0.508 0.08(5) Uiso H H22B 0.230 0.445 -0.571 0.08(4) Uiso H H22C 0.341 0.463 -0.455 0.08(5) Uiso H H24 0.212 0.866 -0.230 0.06(3) Uiso H H25 0.091 1.044 -0.322 0.08(4) Uiso H H26 -0.073 1.052 -0.254 0.09(3) Uiso H H27 -0.116 0.889 -0.097 0.09(4) Uiso H H28 0.005 0.722 0.003 0.07(4) Uiso H H30 0.262 0.544 0.203 0.06(3) Uiso H H31 0.388 0.380 0.307 0.08(3) Uiso H H32 0.553 0.367 0.256 0.08(3) Uiso H H33 0.612 0.537 0.113 0.08(3) Uiso H H34 0.487 0.713 0.014 0.06(4) Uiso H loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.047 0.032 'International Tables Vol. IV Table 2.2B' C 0.017 0.009 'International Tables Vol. IV Table 2.2B' H 0.000 0.000 'International Tables Vol. IV Table 2.2B' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1,4,4 2,2,3 3,-5,3 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2 C1 C13 110.5(8) y C2 C1 C23 109.3(10) y C13 C1 C23 115.5(8) n C1 C2 C3 112.4(8) y C1 C2 C29 110.2(10) n C3 C2 C29 116.5(7) n C2 C3 C4 123.3(11) y C2 C3 C8 122.5(9) y C4 C3 C8 101.2(8) y O1 C4 C3 127.0(10) y O1 C4 C5 127.9(9) y C3 C4 C5 105.1(9) y C4 C5 C6 104.8(8) y C4 C5 C9 100.1(9) y C4 C5 C12 113.9(10) n C6 C5 C9 105.1(9) y C6 C5 C12 114.0(10) n C9 C5 C12 117.2(7) n C5 C6 C7 101.5(9) y C6 C7 C8 103.6(9) y C3 C8 C7 105.8(8) y C3 C8 C9 104.3(9) y C7 C8 C9 101.1(9) y C5 C9 C8 92.6(7) y C5 C9 C10 115.3(10) n C5 C9 C11 114.7(10) n C8 C9 C10 115.1(10) n C8 C9 C11 112.2(10) n C10 C9 C11 106.9(8) n C1 C13 C14 122.2(11) y C1 C13 C18 118.9(9) y C14 C13 C18 101.9(8) y O2 C14 C13 127.8(10) y O2 C14 C15 125.4(9) y C13 C14 C15 106.7(9) y C14 C15 C16 100.2(9) y C14 C15 C19 102.0(8) y C14 C15 C22 115.5(9) n C16 C15 C19 103.0(9) y C16 C15 C22 113.5(9) n C19 C15 C22 119.9(11) n C15 C16 C17 104.9(10) y C16 C17 C18 101.9(9) y C13 C18 C17 109.0(12) y C13 C18 C19 100.1(9) y C17 C18 C19 99.9(9) y C15 C19 C18 96.1(10) y C15 C19 C20 114.1(12) n C15 C19 C21 113.7(9) n C18 C19 C20 113.2(10) n C18 C19 C21 109.1(10) n C20 C19 C21 109.9(12) n C1 C23 C24 122.6(10) n C1 C23 C28 118.7(11) n C24 C23 C28 118.7(11) n C23 C24 C25 122.2(11) n C24 C25 C26 118.2(13) n C25 C26 C27 120.2(12) n C26 C27 C28 122.1(11) n C23 C28 C27 118.5(12) n C2 C29 C30 121.9(9) n C2 C29 C34 119.5(11) n C30 C29 C34 118.6(11) n C29 C30 C31 118.6(11) n C30 C31 C32 123.2(14) n C31 C32 C33 119.8(13) n C32 C33 C34 117.3(11) n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C4 1.208(12) y O2 C14 1.206(14) y C1 C2 1.590(14) y C1 C13 1.547(17) y C1 C23 1.510(17) n C2 C3 1.530(17) y C2 C29 1.528(17) n C3 C4 1.543(14) y C3 C8 1.531(17) y C4 C5 1.514(16) y C5 C6 1.561(18) y C5 C9 1.522(13) y C5 C12 1.554(12) n C6 C7 1.575(16) y C7 C8 1.489(19) y C8 C9 1.596(12) y C9 C10 1.531(18) n C9 C11 1.533(17) n C13 C14 1.500(14) y C13 C18 1.547(17) y C14 C15 1.524(15) y C15 C16 1.552(16) y C15 C19 1.480(18) y C15 C22 1.512(14) n C16 C17 1.530(18) y C17 C18 1.570(19) y C18 C19 1.559(18) y C19 C20 1.50(2) n C19 C21 1.605(18) n C23 C24 1.407(18) n C23 C28 1.408(16) n C24 C25 1.368(19) n C25 C26 1.39(2) n C26 C27 1.38(2) n C27 C28 1.37(2) n C29 C30 1.407(18) n C29 C34 1.359(15) n C30 C31 1.395(18) n C31 C32 1.33(2) n C32 C33 1.41(3) n C33 C34 1.42(2) no 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 C13 C1 C2 C3 174.(2) C13 C1 C2 C29 -53.9(13) C23 C1 C2 C3 46.2(12) C23 C1 C2 C29 178.(2) C2 C1 C13 C14 -63.8(14) C2 C1 C13 C18 168.(2) C23 C1 C13 C14 60.9(14) C23 C1 C13 C18 -67.8(15) C2 C1 C23 C24 60.5(14) C2 C1 C23 C28 -121.(2) C13 C1 C23 C24 -64.7(15) C13 C1 C23 C28 114.(2) C1 C2 C3 C4 66.6(14) C1 C2 C3 C8 -159.(2) C29 C2 C3 C4 -62.0(14) C29 C2 C3 C8 72.1(15) C1 C2 C29 C30 -51.9(13) C1 C2 C29 C34 128.(2) C3 C2 C29 C30 77.7(16) C3 C2 C29 C34 -102.3(19) C2 C3 C4 O1 -28.5(10) C2 C3 C4 C5 153.(2) C8 C3 C4 O1 -170.(2) C8 C3 C4 C5 11.0(10) C2 C3 C8 C7 137.(2) C2 C3 C8 C9 -116.6(19) C4 C3 C8 C7 -80.6(16) C4 C3 C8 C9 25.6(10) O1 C4 C5 C6 -115.(2) O1 C4 C5 C9 136.(2) O1 C4 C5 C12 9.9(9) C3 C4 C5 C6 63.2(14) C3 C4 C5 C9 -45.4(12) C3 C4 C5 C12 -172.(2) C4 C5 C6 C7 -77.2(16) C9 C5 C6 C7 27.9(11) C12 C5 C6 C7 158.(2) C4 C5 C9 C8 57.2(13) C4 C5 C9 C10 -62.2(14) C4 C5 C9 C11 173.(2) C6 C5 C9 C8 -51.3(13) C6 C5 C9 C10 -171.(2) C6 C5 C9 C11 64.5(15) C12 C5 C9 C8 -179.(2) C12 C5 C9 C10 61.6(14) C12 C5 C9 C11 -63.2(14) C5 C6 C7 C8 10.4(10) C6 C7 C8 C3 65.6(15) C6 C7 C8 C9 -43.0(12) C3 C8 C9 C5 -51.7(13) C3 C8 C9 C10 67.8(15) C3 C8 C9 C11 -170.(2) C7 C8 C9 C5 58.0(14) C7 C8 C9 C10 178.(2) C7 C8 C9 C11 -60.1(14) C1 C13 C14 O2 42.5(12) C1 C13 C14 C15 -141.(2) C18 C13 C14 O2 178.(2) C18 C13 C14 C15 -5.8(10) C1 C13 C18 C17 70.5(16) C1 C13 C18 C19 175.(2) C14 C13 C18 C17 -67.1(16) C14 C13 C18 C19 37.2(12) O2 C14 C15 C16 -108.(2) O2 C14 C15 C19 146.(2) O2 C14 C15 C22 14.6(11) C13 C14 C15 C16 76.0(16) C13 C14 C15 C19 -29.8(12) C13 C14 C15 C22 -162.(2) C14 C15 C16 C17 -75.7(17) C19 C15 C16 C17 29.2(13) C22 C15 C16 C17 161.(2) C14 C15 C19 C18 51.4(14) C14 C15 C19 C20 -67.4(17) C14 C15 C19 C21 166.(2) C16 C15 C19 C18 -52.2(14) C16 C15 C19 C20 -171.(2) C16 C15 C19 C21 61.9(15) C22 C15 C19 C18 -180.(2) C22 C15 C19 C20 61.7(17) C22 C15 C19 C21 -65.4(16) C15 C16 C17 C18 6.8(10) C16 C17 C18 C13 66.1(16) C16 C17 C18 C19 -38.3(13) C13 C18 C19 C15 -55.3(14) C13 C18 C19 C20 64.2(17) C13 C18 C19 C21 -173.(2) C17 C18 C19 C15 56.2(15) C17 C18 C19 C20 176.(3) C17 C18 C19 C21 -61.6(16) C1 C23 C24 C25 -179.(3) C28 C23 C24 C25 2.6(13) C1 C23 C28 C27 -179.(3) C24 C23 C28 C27 -0.4(13) C23 C24 C25 C26 -4.2(13) C24 C25 C26 C27 3.8(13) C25 C26 C27 C28 -1.8(13) C26 C27 C28 C23 0.1(13) C2 C29 C30 C31 -179.(2) C34 C29 C30 C31 0.7(12) C2 C29 C34 C33 179.(2) C30 C29 C34 C33 -1.1(13) C29 C30 C31 C32 -2.3(13) C30 C31 C32 C33 4.2(13) C31 C32 C33 C34 -4.4(13) C32 C33 C34 C29 2.9(13)