# CCDC778286 data_drb346 _audit_creation_method 'RAELSPUB and manual entry' # SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_letter ? _publ_requested_journal ? _publ_requested_category ? # TITLE AND AUTHOR LIST _publ_section_title ? _publ_section_title_footnote ? loop_ _publ_author_name _publ_author_footnote _publ_author_address ? ? ? # TEXT _publ_section_abstract ? _publ_section_comment ? _publ_section_acknowledgements ? _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435. Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974. Johnson, C.K.,'ORTEP-II', Oak Ridge National Laboratory, Tennessee, U.S.A., 1976. Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement Program, University of New South Wales, 1996. Schagen, J.D., Straver, L., van Meurs, F., Williams, G., CAD4 Version 5.0, Delft Instruments X-ray Diffraction, 1989. ; _publ_section_figure_captions ? _publ_section_exptl_prep ? _publ_section_exptl_refinement ? _computing_data_collection 'CAD4 Version 5.0, (Schagen et al, 1989)' _computing_cell_refinement 'CAD4 Version 5.0, (Schagen et al, 1989)' _computing_data_reduction 'Local program' _computing_structure_solution 'SIR92 (Altomare et al, 1994)' _computing_structure_refinement 'RAELS, (Rae, 1996)' _computing_molecular_graphics 'ORTEP-II, (Johnson, 1976)' _computing_publication_material 'Local programs' # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety 'C10 H18 O2' _chemical_formula_sum 'C10 H18 O2' _chemical_formula_iupac ? _chemical_formula_weight 170.3 _chemical_absolute_configuration ? # CRYSTAL DATA _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'P 41' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,1/2+z 3 -y,x,1/4+z 4 y,-x,3/4+z _cell_length_a 9.161(2) _cell_length_b 9.161(2) _cell_length_c 23.388(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1962.8(8) _cell_formula_units_Z 8 _cell_measurement_reflns_used 11 _cell_measurement_theta_min 10 _cell_measurement_theta_max 11 _cell_measurement_temperature 294 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.15 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 752.0 _exptl_absorpt_coefficient_mu 0.076 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? # EXPERIMENTAL DATA _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 1992 _diffrn_reflns_av_R_equivalents 0.016 _diffrn_reflns_theta_max 25 _diffrn_measured_fraction_theta_max 1.00 _diffrn_reflns_theta_full 25 _diffrn_measured_fraction_theta_full 1.00 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_standards_number 1 _diffrn_standards_interval_time 30 _diffrn_standards_decay_% 6 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 1766 _reflns_number_gt 1062 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.062 _refine_ls_wR_factor_ref 0.071 _refine_ls_abs_structure_Flack ? _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 1766 _refine_ls_number_parameters 216 _refine_ls_goodness_of_fit_ref 1.26 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0004F^2^]' _refine_ls_shift/su_max 0.002 _refine_diff_density_max 0.35 _refine_diff_density_min -0.38 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_type_symbol _atom_site_occupancy O1A 0.4804(4) 0.1175(4) 0.5254(0) 0.057(1) Uani O 1.0 O2A 0.4925(3) 0.3926(4) 0.4812(2) 0.052(1) Uani O 1.0 C1A 0.7273(6) 0.2203(6) 0.5358(3) 0.052(2) Uani C 1.0 C2A 0.6338(5) 0.0816(5) 0.5263(3) 0.045(2) Uani C 1.0 C3A 0.6771(6) 0.0385(6) 0.4651(4) 0.060(2) Uani C 1.0 C4A 0.6832(7) 0.1829(6) 0.4322(3) 0.058(2) Uani C 1.0 C5A 0.7347(5) 0.2948(6) 0.4767(3) 0.055(2) Uani C 1.0 C6A 0.6437(5) 0.4328(6) 0.4844(3) 0.045(2) Uani C 1.0 C7A 0.6774(6) 0.4775(7) 0.5444(3) 0.065(2) Uani C 1.0 C8A 0.6721(7) 0.3304(6) 0.5789(3) 0.059(2) Uani C 1.0 C9A 0.6566(8) -0.0354(7) 0.5696(4) 0.079(3) Uani C 1.0 C10A 0.6721(8) 0.5526(7) 0.4409(4) 0.086(3) Uani C 1.0 O1B 0.3205(4) 0.8891(4) 0.4797(2) 0.053(1) Uani O 1.0 O2B 0.3303(3) 0.6164(4) 0.5271(2) 0.054(1) Uani O 1.0 C1B 0.0793(5) 0.7871(6) 0.4743(3) 0.050(2) Uani C 1.0 C2B 0.1699(5) 0.9279(6) 0.4809(3) 0.045(2) Uani C 1.0 C3B 0.1308(6) 0.9751(6) 0.5406(4) 0.058(2) Uani C 1.0 C4B 0.1342(7) 0.8326(6) 0.5760(3) 0.054(2) Uani C 1.0 C5B 0.0847(6) 0.7173(6) 0.5337(3) 0.058(2) Uani C 1.0 C6B 0.1794(6) 0.5785(6) 0.5264(3) 0.052(2) Uani C 1.0 C7B 0.1375(6) 0.5313(6) 0.4661(3) 0.059(2) Uani C 1.0 C8B 0.1331(7) 0.6728(6) 0.4315(3) 0.059(2) Uani C 1.0 C9B 0.1427(8) 1.0434(7) 0.4353(4) 0.081(3) Uani C 1.0 C10B 0.1586(8) 0.4640(7) 0.5722(4) 0.088(3) Uani C 1.0 H1O1A 0.4227 0.0350 0.5089 0.057 Uani H 0.5 H1'O1A 0.4849 0.2184 0.5091 0.057 Uani H 0.5 H1O2A 0.4881 0.2917 0.4974 0.052 Uani H 0.5 H1'O2A 0.4335 0.4739 0.4979 0.052 Uani H 0.5 HC1A 0.8281 0.1898 0.5471 0.052 Uani H 1.0 H1C3A 0.6025 -0.0282 0.4480 0.060 Uani H 1.0 H2C3A 0.7747 -0.0105 0.4648 0.060 Uani H 1.0 H1C4A 0.5846 0.2094 0.4172 0.058 Uani H 1.0 H2C4A 0.7541 0.1765 0.3998 0.058 Uani H 1.0 HC5A 0.8381 0.3227 0.4684 0.055 Uani H 1.0 H1C7A 0.6026 0.5478 0.5590 0.065 Uani H 1.0 H2C7A 0.7764 0.5230 0.5469 0.065 Uani H 1.0 H1C8A 0.5702 0.3070 0.5912 0.059 Uani H 1.0 H2C8A 0.7372 0.3346 0.6132 0.059 Uani H 1.0 H1C9A 0.7624 -0.0620 0.5710 0.079 Uani H 1.0 H2C9A 0.6248 0.0004 0.6080 0.079 Uani H 1.0 H3C9A 0.5979 -0.1233 0.5589 0.079 Uani H 1.0 H1C10A 0.7771 0.5820 0.4426 0.086 Uani H 1.0 H2C10A 0.6487 0.5157 0.4017 0.086 Uani H 1.0 H3C10A 0.6091 0.6389 0.4497 0.086 Uani H 1.0 H1O1B 0.3241 0.7894 0.4970 0.053 Uani H 1.0 H1'O1B 0.3783 0.9716 0.4962 0.053 Uani H 1.0 H1O2B 0.3893 0.5350 0.5104 0.054 Uani H 1.0 H1'O2B 0.3267 0.7161 0.5098 0.054 Uani H 1.0 HC1B -0.0239 0.8135 0.4650 0.050 Uani H 1.0 H1C3B 0.0313 1.0199 0.5415 0.058 Uani H 1.0 H2C3B 0.2038 1.0468 0.5555 0.058 Uani H 1.0 H1C4B 0.0658 0.8386 0.6093 0.054 Uani H 1.0 H2C4B 0.2351 0.8116 0.5902 0.054 Uani H 1.0 HC5B -0.0164 0.6863 0.5442 0.058 Uani H 1.0 H1C7B 0.0397 0.4828 0.4660 0.059 Uani H 1.0 H2C7B 0.2121 0.4628 0.4501 0.059 Uani H 1.0 H1C8B 0.0640 0.6640 0.3986 0.059 Uani H 1.0 H2C8B 0.2325 0.6984 0.4169 0.059 Uani H 1.0 H1C9B 0.0373 1.0717 0.4356 0.081 Uani H 1.0 H2C9B 0.2042 1.1311 0.4435 0.081 Uani H 1.0 H3C9B 0.1688 1.0031 0.3969 0.081 Uani H 1.0 H1C10B 0.0538 0.4337 0.5734 0.088 Uani H 1.0 H2C10B 0.2209 0.3773 0.5634 0.088 Uani H 1.0 H3C10B 0.1873 0.5053 0.6101 0.088 Uani H 1.0 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 O1A 0.037(2) 0.047(2) 0.086(3) -0.013(2) 0.014(2) -0.010(2) O O2A 0.041(2) 0.043(2) 0.072(3) 0.006(2) -0.011(2) -0.003(2) O C1A 0.034(3) 0.059(4) 0.063(5) 0.002(3) -0.011(3) 0.003(4) C C2A 0.042(3) 0.038(3) 0.054(4) 0.003(2) 0.001(3) 0.000(3) C C3A 0.053(4) 0.055(4) 0.074(6) 0.004(3) 0.013(4) -0.020(4) C C4A 0.073(5) 0.054(4) 0.045(4) 0.007(3) 0.010(4) -0.007(3) C C5A 0.032(3) 0.055(4) 0.079(5) 0.003(3) 0.010(3) 0.007(4) C C6A 0.041(3) 0.041(3) 0.054(5) -0.008(3) -0.004(3) 0.001(3) C C7A 0.053(4) 0.063(4) 0.080(6) -0.010(3) -0.017(4) -0.020(4) C C8A 0.084(5) 0.051(4) 0.043(4) 0.002(3) -0.007(4) -0.009(3) C C9A 0.091(6) 0.064(4) 0.083(7) 0.008(4) 0.002(4) 0.011(4) C C10A 0.098(6) 0.060(4) 0.100(7) -0.008(4) 0.001(5) 0.012(5) C O1B 0.039(2) 0.043(2) 0.077(3) -0.007(2) 0.015(2) -0.002(2) O O2B 0.037(2) 0.050(2) 0.076(3) 0.010(2) -0.009(2) -0.006(2) O C1B 0.037(3) 0.058(4) 0.055(4) -0.001(3) -0.004(3) 0.003(4) C C2B 0.041(3) 0.044(3) 0.050(5) 0.001(3) 0.000(3) 0.005(3) C C3B 0.048(4) 0.055(4) 0.070(5) 0.001(3) 0.000(4) -0.011(4) C C4B 0.072(5) 0.049(3) 0.043(4) 0.001(3) 0.008(3) -0.010(3) C C5B 0.041(4) 0.062(4) 0.069(5) -0.002(3) 0.013(4) -0.002(4) C C6B 0.044(3) 0.043(4) 0.068(5) 0.001(3) 0.006(3) 0.001(3) C C7B 0.061(4) 0.050(4) 0.065(5) -0.008(3) -0.005(4) -0.010(3) C C8B 0.078(5) 0.052(4) 0.047(4) -0.010(3) -0.016(4) -0.009(3) C C9B 0.091(6) 0.070(5) 0.083(7) -0.003(4) -0.009(5) 0.021(5) C C10B 0.110(6) 0.067(5) 0.086(7) 0.004(4) 0.011(5) 0.030(5) C # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1A C2A 1.443(6) 1_555 1_555 no O2A C6A 1.435(6) 1_555 1_555 no C1A C2A 1.549(7) 1_555 1_555 no C1A C5A 1.543(7) 1_555 1_555 no C1A C8A 1.513(9) 1_555 1_555 no C2A C3A 1.537(9) 1_555 1_555 no C2A C9A 1.489(9) 1_555 1_555 no C3A C4A 1.531(8) 1_555 1_555 no C4A C5A 1.536(9) 1_555 1_555 no C5A C6A 1.525(7) 1_555 1_555 no C6A C7A 1.494(9) 1_555 1_555 no C6A C10A 1.519(9) 1_555 1_555 no C7A C8A 1.571(9) 1_555 1_555 no O1B C2B 1.425(6) 1_555 1_555 no O2B C6B 1.425(6) 1_555 1_555 no C1B C2B 1.541(7) 1_555 1_555 no C1B C5B 1.530(8) 1_555 1_555 no C1B C8B 1.529(9) 1_555 1_555 no C2B C3B 1.505(9) 1_555 1_555 no C2B C9B 1.522(9) 1_555 1_555 no C3B C4B 1.547(9) 1_555 1_555 no C4B C5B 1.518(9) 1_555 1_555 no C5B C6B 1.548(7) 1_555 1_555 no C6B C7B 1.524(9) 1_555 1_555 no C6B C10B 1.512(9) 1_555 1_555 no C7B C8B 1.529(9) 1_555 1_555 no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2A C1A C5A 105.0(4) 1_555 1_555 1_555 no C2A C1A C8A 117.2(5) 1_555 1_555 1_555 no C5A C1A C8A 108.4(5) 1_555 1_555 1_555 no O1A C2A C1A 110.7(4) 1_555 1_555 1_555 no O1A C2A C3A 107.2(4) 1_555 1_555 1_555 no O1A C2A C9A 108.2(5) 1_555 1_555 1_555 no C1A C2A C3A 101.6(4) 1_555 1_555 1_555 no C1A C2A C9A 114.6(5) 1_555 1_555 1_555 no C3A C2A C9A 114.3(5) 1_555 1_555 1_555 no C2A C3A C4A 104.8(5) 1_555 1_555 1_555 no C3A C4A C5A 104.3(5) 1_555 1_555 1_555 no C1A C5A C4A 107.3(5) 1_555 1_555 1_555 no C1A C5A C6A 103.7(5) 1_555 1_555 1_555 no C4A C5A C6A 117.7(5) 1_555 1_555 1_555 no O2A C6A C5A 108.0(4) 1_555 1_555 1_555 no O2A C6A C7A 108.6(5) 1_555 1_555 1_555 no O2A C6A C10A 108.4(5) 1_555 1_555 1_555 no C5A C6A C7A 103.0(5) 1_555 1_555 1_555 no C5A C6A C10A 115.2(5) 1_555 1_555 1_555 no C7A C6A C10A 113.3(5) 1_555 1_555 1_555 no C6A C7A C8A 104.0(5) 1_555 1_555 1_555 no C1A C8A C7A 102.7(5) 1_555 1_555 1_555 no C2B C1B C5B 104.0(5) 1_555 1_555 1_555 no C2B C1B C8B 117.7(5) 1_555 1_555 1_555 no C5B C1B C8B 107.3(5) 1_555 1_555 1_555 no O1B C2B C1B 108.1(4) 1_555 1_555 1_555 no O1B C2B C3B 108.7(5) 1_555 1_555 1_555 no O1B C2B C9B 108.5(5) 1_555 1_555 1_555 no C1B C2B C3B 101.9(5) 1_555 1_555 1_555 no C1B C2B C9B 115.1(5) 1_555 1_555 1_555 no C3B C2B C9B 114.3(5) 1_555 1_555 1_555 no C2B C3B C4B 104.5(5) 1_555 1_555 1_555 no C3B C4B C5B 103.4(5) 1_555 1_555 1_555 no C1B C5B C4B 108.1(5) 1_555 1_555 1_555 no C1B C5B C6B 105.1(5) 1_555 1_555 1_555 no C4B C5B C6B 118.4(5) 1_555 1_555 1_555 no O2B C6B C5B 110.0(4) 1_555 1_555 1_555 no O2B C6B C7B 108.9(5) 1_555 1_555 1_555 no O2B C6B C10B 106.4(5) 1_555 1_555 1_555 no C5B C6B C7B 101.2(5) 1_555 1_555 1_555 no C5B C6B C10B 114.9(6) 1_555 1_555 1_555 no C7B C6B C10B 115.3(5) 1_555 1_555 1_555 no C6B C7B C8B 104.8(5) 1_555 1_555 1_555 no C1B C8B C7B 104.1(6) 1_555 1_555 1_555 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5A C1A C2A O1A -79.6(5) 1_555 1_555 1_555 1_555 no C5A C1A C2A C3A 34.0(5) 1_555 1_555 1_555 1_555 no C5A C1A C2A C9A 157.8(5) 1_555 1_555 1_555 1_555 no C8A C1A C2A O1A 40.9(7) 1_555 1_555 1_555 1_555 no C8A C1A C2A C3A 154.5(5) 1_555 1_555 1_555 1_555 no C8A C1A C2A C9A -81.8(7) 1_555 1_555 1_555 1_555 no C2A C1A C5A C4A -14.5(6) 1_555 1_555 1_555 1_555 no C2A C1A C5A C6A 110.8(4) 1_555 1_555 1_555 1_555 no C8A C1A C5A C4A -140.6(4) 1_555 1_555 1_555 1_555 no C8A C1A C5A C6A -15.3(6) 1_555 1_555 1_555 1_555 no C2A C1A C8A C7A -129.1(5) 1_555 1_555 1_555 1_555 no C5A C1A C8A C7A -10.5(6) 1_555 1_555 1_555 1_555 no O1A C2A C3A C4A 74.6(5) 1_555 1_555 1_555 1_555 no C1A C2A C3A C4A -41.6(5) 1_555 1_555 1_555 1_555 no C9A C2A C3A C4A -165.5(5) 1_555 1_555 1_555 1_555 no C2A C3A C4A C5A 32.9(6) 1_555 1_555 1_555 1_555 no C3A C4A C5A C1A -11.0(6) 1_555 1_555 1_555 1_555 no C3A C4A C5A C6A -127.5(5) 1_555 1_555 1_555 1_555 no C1A C5A C6A O2A -78.6(5) 1_555 1_555 1_555 1_555 no C1A C5A C6A C7A 36.1(5) 1_555 1_555 1_555 1_555 no C1A C5A C6A C10A 160.1(5) 1_555 1_555 1_555 1_555 no C4A C5A C6A O2A 39.7(7) 1_555 1_555 1_555 1_555 no C4A C5A C6A C7A 154.5(5) 1_555 1_555 1_555 1_555 no C4A C5A C6A C10A -81.6(7) 1_555 1_555 1_555 1_555 no O2A C6A C7A C8A 71.0(5) 1_555 1_555 1_555 1_555 no C5A C6A C7A C8A -43.3(5) 1_555 1_555 1_555 1_555 no C10A C6A C7A C8A -168.5(5) 1_555 1_555 1_555 1_555 no C6A C7A C8A C1A 33.2(5) 1_555 1_555 1_555 1_555 no C5B C1B C2B O1B 78.0(5) 1_555 1_555 1_555 1_555 no C5B C1B C2B C3B -36.4(5) 1_555 1_555 1_555 1_555 no C5B C1B C2B C9B -160.6(5) 1_555 1_555 1_555 1_555 no C8B C1B C2B O1B -40.5(7) 1_555 1_555 1_555 1_555 no C8B C1B C2B C3B -154.9(5) 1_555 1_555 1_555 1_555 no C8B C1B C2B C9B 80.9(7) 1_555 1_555 1_555 1_555 no C2B C1B C5B C4B 16.5(6) 1_555 1_555 1_555 1_555 no C2B C1B C5B C6B -110.9(4) 1_555 1_555 1_555 1_555 no C8B C1B C5B C4B 142.0(4) 1_555 1_555 1_555 1_555 no C8B C1B C5B C6B 14.5(6) 1_555 1_555 1_555 1_555 no C2B C1B C8B C7B 128.1(5) 1_555 1_555 1_555 1_555 no C5B C1B C8B C7B 11.4(6) 1_555 1_555 1_555 1_555 no O1B C2B C3B C4B -71.0(5) 1_555 1_555 1_555 1_555 no C1B C2B C3B C4B 43.0(5) 1_555 1_555 1_555 1_555 no C9B C2B C3B C4B 167.7(5) 1_555 1_555 1_555 1_555 no C2B C3B C4B C5B -32.7(5) 1_555 1_555 1_555 1_555 no C3B C4B C5B C1B 9.4(6) 1_555 1_555 1_555 1_555 no C3B C4B C5B C6B 128.7(5) 1_555 1_555 1_555 1_555 no C1B C5B C6B O2B 80.6(6) 1_555 1_555 1_555 1_555 no C1B C5B C6B C7B -34.5(6) 1_555 1_555 1_555 1_555 no C1B C5B C6B C10B -159.4(5) 1_555 1_555 1_555 1_555 no C4B C5B C6B O2B -40.3(8) 1_555 1_555 1_555 1_555 no C4B C5B C6B C7B -155.4(5) 1_555 1_555 1_555 1_555 no C4B C5B C6B C10B 79.7(7) 1_555 1_555 1_555 1_555 no O2B C6B C7B C8B -73.7(6) 1_555 1_555 1_555 1_555 no C5B C6B C7B C8B 42.2(6) 1_555 1_555 1_555 1_555 no C10B C6B C7B C8B 166.8(5) 1_555 1_555 1_555 1_555 no C6B C7B C8B C1B -33.7(5) 1_555 1_555 1_555 1_555 no