#------------------------------------------------------------------------------ #$Date: 2022-10-12 03:11:15 +0100 (Wed, 12 Oct 2022) $ #$Revision: 278545 $ #$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244197.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_2244197 loop_ _publ_author_name 'Chandrasekaran, Chandru P.' 'Donahue, James P.' _publ_section_title ; Crystal structure of 4,5-dimethyl-1,3-dioxol-2-one ; _journal_coeditor_code GG4011 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first ; ; _journal_paper_doi 10.1107/S2056989022009239 _journal_volume 78 _journal_year 2022 _chemical_formula_iupac 'C5 H6 O3' _chemical_formula_moiety 'C5 H6 O3' _chemical_formula_sum 'C5 H6 O3' _chemical_formula_weight 114.10 _chemical_name_systematic ; 4,5-Dimethyl-1,3-dioxol-2-one ; _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_Hall '-P 2yb' _space_group_name_H-M_alt 'P 1 21/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/1 _cell_angle_alpha 90 _cell_angle_beta 93.523(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.8283(10) _cell_length_b 10.972(2) _cell_length_c 6.1096(10) _cell_measurement_reflns_used 2113 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.2925 _cell_measurement_theta_min 3.233 _cell_volume 256.14(9) _computing_cell_refinement ; SMART (Bruker, 2000) ; _computing_data_collection ; SMART (Bruker, 2000) ; _computing_data_reduction ; SAINT-Plus (Bruker, 2004) ; _computing_molecular_graphics ; SHELXTL (Sheldrick, 2008) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.952 _diffrn_measurement_device_type 'Bruker SMART APEX' _diffrn_measurement_method '\p and \o scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0270 _diffrn_reflns_av_unetI/netI 0.0215 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 2310 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 28.277 _diffrn_reflns_theta_min 3.341 _exptl_absorpt_coefficient_mu 0.124 _exptl_absorpt_correction_T_max 0.9801 _exptl_absorpt_correction_T_min 0.9671 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.479 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 120 _exptl_crystal_size_max 0.272 _exptl_crystal_size_mid 0.205 _exptl_crystal_size_min 0.163 _refine_diff_density_max 0.296 _refine_diff_density_min -0.211 _refine_ls_extinction_coef 0.22(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 42 _refine_ls_number_reflns 636 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.104 _refine_ls_R_factor_all 0.0307 _refine_ls_R_factor_gt 0.0299 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.0767P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0762 _refine_ls_wR_factor_ref 0.0771 _reflns_number_gt 617 _reflns_number_total 636 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file gg4011sup1.cif _cod_data_source_block I _cod_original_cell_volume 256.15(10) _cod_original_sg_symbol_H-M 'P 21/m' _cod_database_code 2244197 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.967 _shelx_estimated_absorpt_t_max 0.980 _shelx_hkl_file ; -1 0 -1 888.88 31.00 -1 0 -1 838.06 29.92 1 0 1 1000.00 29.66 2 0 2 -0.04 0.02 -2 0 -2 -0.03 0.02 -2 0 -2 -0.02 0.02 -3 0 -3 78.12 2.62 3 0 3 72.70 2.50 4 0 4 45.68 1.56 0 -1 0 -0.45 0.01 0 -1 0 -0.44 0.01 0 -1 0 -0.44 0.01 -1 1 -1 674.09 20.20 -1 1 -1 539.58 20.91 -1 -1 -1 598.93 20.20 -1 -1 -1 622.64 20.92 1 -1 1 627.76 20.01 -2 1 -2 407.12 13.11 2 1 2 391.04 13.02 -2 1 -2 418.84 13.63 -2 -1 -2 388.63 13.59 -2 -1 -2 380.82 13.12 2 -1 2 396.04 13.03 -3 1 -3 53.24 1.89 3 1 3 54.25 1.80 -3 -1 -3 54.44 1.88 3 -1 3 53.14 1.80 4 -1 4 0.03 0.04 0 -2 0 425.94 13.37 0 -2 0 396.94 13.51 0 -2 0 404.24 13.99 1 2 1 143.63 4.75 -1 2 -1 142.72 5.01 -1 -2 -1 144.19 4.99 -1 -2 -1 148.40 4.84 1 -2 1 151.21 4.76 1 -2 1 144.02 4.83 -2 2 -2 5.11 0.21 2 2 2 4.95 0.19 -2 -2 -2 5.20 0.20 2 -2 2 5.05 0.18 2 -2 2 4.94 0.20 -2 -2 -2 4.84 0.20 3 2 3 29.56 1.01 -3 2 -3 29.17 1.06 3 -2 3 30.27 1.02 -3 -2 -3 29.02 1.02 -4 2 -4 12.27 0.49 4 -2 4 11.27 0.46 0 -3 0 -0.01 0.01 0 -3 0 0.00 0.01 0 -3 0 0.00 0.01 1 3 1 13.68 0.47 -1 3 -1 13.89 0.50 -1 -3 -1 14.04 0.49 1 -3 1 13.98 0.48 -1 -3 -1 13.77 0.48 2 3 2 2.48 0.11 -2 3 -2 2.54 0.12 -2 -3 -2 2.51 0.11 2 -3 2 2.58 0.12 -2 -3 -2 2.27 0.11 -3 3 -3 2.80 0.15 3 3 3 2.71 0.13 -3 -3 -3 2.85 0.14 3 -3 3 2.89 0.15 -4 3 -4 5.71 0.27 4 -3 4 5.25 0.25 0 -4 0 49.21 1.65 0 -4 0 46.72 1.57 0 -4 0 47.50 1.59 -1 4 -1 45.88 1.53 1 4 1 43.23 1.45 -1 -4 -1 44.08 1.51 1 -4 1 43.57 1.46 -1 -4 -1 43.31 1.47 2 4 2 11.50 0.41 -2 4 -2 11.18 0.44 -2 -4 -2 11.90 0.42 -2 -4 -2 11.52 0.42 2 -4 2 11.29 0.42 -3 4 -3 0.15 0.05 3 4 3 0.28 0.04 -3 -4 -3 0.26 0.05 3 -4 3 0.19 0.05 -4 4 -4 1.14 0.09 4 -4 4 1.09 0.09 1 5 1 5.54 0.20 -1 5 -1 4.96 0.21 -1 -5 -1 5.39 0.21 -1 -5 -1 5.50 0.20 1 -5 1 5.22 0.21 2 5 2 12.67 0.44 -2 5 -2 11.93 0.47 -2 -5 -2 12.24 0.45 2 -5 2 12.27 0.45 -2 -5 -2 12.90 0.45 3 5 3 4.16 0.18 -3 5 -3 3.79 0.20 3 -5 3 4.16 0.19 -3 -5 -3 3.94 0.19 0 -6 0 1.16 0.06 0 -6 0 1.08 0.06 0 -6 0 1.14 0.06 -1 6 -1 0.14 0.03 1 6 1 0.12 0.02 -1 -6 -1 0.13 0.02 -1 -6 -1 0.12 0.03 1 -6 1 0.15 0.03 -2 6 -2 0.00 0.02 2 6 2 0.04 0.02 2 -6 2 0.00 0.02 -2 -6 -2 -0.02 0.02 -3 6 -3 0.47 0.06 -3 -6 -3 0.39 0.06 3 -6 3 0.63 0.07 0 7 0 -0.02 0.02 0 7 0 -0.02 0.02 0 -7 0 0.00 0.02 0 -7 0 0.00 0.02 -1 7 -1 5.45 0.22 1 7 1 5.10 0.20 -1 -7 -1 5.18 0.20 -1 -7 -1 4.56 0.20 1 -7 1 5.05 0.20 -2 7 -2 3.25 0.17 2 7 2 3.48 0.15 -2 -7 -2 3.50 0.16 2 -7 2 3.42 0.16 -3 7 -3 0.02 0.04 3 -7 3 0.03 0.03 -3 -7 -3 0.03 0.03 0 8 0 13.24 0.53 0 8 0 14.15 0.50 0 -8 0 13.37 0.47 0 -8 0 13.16 0.48 1 8 1 2.02 0.10 -1 8 -1 2.17 0.11 1 -8 1 2.19 0.11 -1 -8 -1 2.06 0.11 -1 -8 -1 2.06 0.10 -2 8 -2 3.23 0.17 2 8 2 3.05 0.14 -2 -8 -2 3.06 0.16 2 -8 2 3.16 0.16 -3 8 -3 3.47 0.19 3 -8 3 3.45 0.18 -3 -8 -3 2.98 0.17 0 9 0 0.01 0.02 0 9 0 -0.01 0.01 0 -9 0 -0.01 0.02 0 -9 0 0.04 0.02 1 9 1 11.46 0.42 -1 9 -1 11.54 0.44 -1 -9 -1 11.29 0.43 1 -9 1 11.62 0.43 -2 9 -2 1.69 0.12 2 -9 2 1.99 0.12 -2 -9 -2 1.67 0.11 -3 9 -3 4.29 0.22 3 -9 3 3.90 0.20 -3 -9 -3 3.73 0.20 0 10 0 12.31 0.47 0 10 0 12.34 0.51 0 -10 0 12.88 0.46 1 10 1 0.27 0.04 -1 10 -1 0.22 0.05 1 -10 1 0.46 0.05 -1 -10 -1 0.23 0.05 -2 10 -2 11.00 0.45 -2 -10 -2 10.92 0.43 2 -10 2 11.21 0.43 0 -11 0 -0.01 0.03 -1 11 -1 12.89 0.51 1 11 1 13.26 0.48 1 -11 1 12.88 0.49 -2 11 -2 9.30 0.39 -2 -11 -2 8.75 0.37 2 -11 2 8.87 0.36 0 -12 0 25.81 0.90 1 12 1 11.20 0.41 -1 12 -1 10.29 0.43 1 -12 1 10.85 0.43 -1 -12 -1 11.21 0.43 -2 12 -2 0.02 0.03 -2 -12 -2 0.19 0.05 2 -12 2 0.07 0.04 0 -13 0 0.06 0.04 -1 13 -1 7.04 0.31 1 -13 1 7.07 0.31 -1 -13 -1 7.54 0.31 0 -14 0 5.60 0.25 1 -14 1 2.65 0.15 -3 0 -4 0.13 0.04 3 0 4 0.22 0.04 2 0 3 0.20 0.03 -2 0 -3 0.26 0.04 2 0 3 0.26 0.03 1 0 2 46.34 1.53 1 0 2 46.45 1.51 -1 0 -2 44.89 1.59 0 0 1 327.80 10.63 0 0 -1 315.78 11.01 -1 0 0 231.62 7.35 1 0 0 217.88 7.29 -1 0 0 216.36 7.60 -2 0 -1 0.13 0.03 2 0 1 0.12 0.03 -2 0 -1 0.14 0.02 3 0 2 90.49 2.96 -3 0 -2 88.58 3.09 4 0 3 77.75 2.60 -3 1 -4 0.42 0.06 3 1 4 0.47 0.05 -3 -1 -4 0.36 0.05 3 -1 4 0.39 0.05 2 1 3 10.60 0.38 -2 1 -3 10.40 0.40 -2 -1 -3 10.53 0.40 -2 -1 -3 10.27 0.38 2 -1 3 10.40 0.37 2 -1 3 11.04 0.38 -1 1 -2 55.92 2.00 1 1 2 59.12 1.90 -1 -1 -2 58.40 1.92 -1 -1 -2 58.73 2.00 1 -1 2 57.84 1.92 1 -1 2 57.56 1.90 0 1 1 0.18 0.02 0 1 -1 0.19 0.02 0 -1 1 0.17 0.02 0 -1 -1 0.16 0.02 0 -1 1 0.16 0.01 -1 1 0 198.20 6.80 1 1 0 216.64 6.78 -1 1 0 220.40 7.65 -1 1 0 220.18 7.08 -1 -1 0 200.67 7.04 -1 -1 0 181.82 6.79 1 -1 0 203.79 6.74 -2 1 -1 236.17 8.24 2 1 1 231.66 7.85 -2 1 -1 259.74 7.95 -2 -1 -1 249.12 7.97 2 -1 1 232.93 7.91 -2 -1 -1 234.51 8.25 3 1 2 51.79 1.81 -3 -1 -2 55.47 1.82 3 -1 2 55.24 1.82 -3 -1 -2 54.70 1.89 4 1 3 0.11 0.04 4 -1 3 0.03 0.04 -3 2 -4 3.22 0.17 3 -2 4 3.01 0.15 -2 2 -3 6.66 0.27 2 2 3 6.66 0.24 -2 -2 -3 6.17 0.26 2 -2 3 5.68 0.25 -2 -2 -3 7.64 0.26 -1 2 -2 1.00 0.06 1 2 2 0.84 0.05 1 -2 2 0.79 0.04 1 -2 2 0.96 0.05 -1 -2 -2 0.85 0.05 -1 -2 -2 0.93 0.05 0 2 1 117.45 3.86 0 2 -1 117.62 3.98 0 -2 1 109.86 3.78 0 -2 -1 118.65 3.80 0 -2 1 118.74 3.84 0 -2 -1 112.36 3.95 -1 2 0 264.55 8.62 1 2 0 257.36 8.57 -1 2 0 262.10 8.96 -1 2 0 267.81 9.68 -1 -2 0 268.49 8.94 -1 -2 0 238.77 8.65 1 -2 0 266.43 8.56 2 2 1 27.08 0.91 -2 2 -1 26.32 0.95 -2 2 -1 27.00 0.90 -2 -2 -1 26.59 0.92 -2 -2 -1 28.13 0.94 2 -2 1 27.31 0.91 3 2 2 3.08 0.14 -3 2 -2 2.83 0.15 -3 -2 -2 3.06 0.14 3 -2 2 3.00 0.15 -4 2 -3 11.05 0.45 4 2 3 11.82 0.44 4 -2 3 10.85 0.44 -3 3 -4 0.35 0.06 3 3 4 0.31 0.04 3 -3 4 0.33 0.06 2 3 3 0.01 0.02 -2 3 -3 -0.02 0.02 -2 -3 -3 0.00 0.02 2 -3 3 0.00 0.02 -2 -3 -3 -0.03 0.02 -1 3 -2 36.00 1.30 1 3 2 37.38 1.23 1 -3 2 36.96 1.24 1 -3 2 38.15 1.25 -1 -3 -2 37.90 1.30 -1 -3 -2 37.86 1.26 0 3 -1 334.60 11.42 0 -3 1 335.55 10.91 0 -3 -1 309.66 11.03 0 -3 1 333.61 11.01 0 -3 -1 359.29 10.91 0 -3 -1 325.38 11.41 -1 3 0 139.54 5.42 -1 3 0 146.21 5.01 -1 3 0 147.29 4.85 1 3 0 147.76 4.84 -1 -3 0 146.13 4.86 -1 -3 0 151.72 5.03 1 -3 0 148.69 4.79 2 3 1 -0.02 0.02 -2 3 -1 -0.03 0.02 -2 -3 -1 -0.02 0.02 -2 -3 -1 -0.02 0.01 2 -3 1 -0.03 0.02 3 3 2 10.29 0.39 3 -3 2 9.95 0.39 -3 -3 -2 10.85 0.39 4 3 3 5.28 0.23 -4 3 -3 5.14 0.24 4 -3 3 4.67 0.23 -3 4 -4 0.19 0.05 -3 -4 -4 0.13 0.04 3 -4 4 0.18 0.05 2 4 3 11.02 0.39 -2 4 -3 10.43 0.42 -2 -4 -3 11.41 0.41 -2 -4 -3 10.87 0.41 2 -4 3 10.46 0.40 -1 4 -2 97.46 3.27 1 4 2 90.89 3.10 1 -4 2 96.62 3.13 1 -4 2 90.99 3.12 -1 -4 -2 93.74 3.25 -1 -4 -2 99.61 3.15 0 4 -1 80.15 2.77 0 -4 -1 79.86 2.68 0 -4 1 82.76 2.67 0 -4 -1 81.15 2.65 0 -4 1 79.60 2.65 0 -4 -1 82.24 2.77 -1 4 0 7.17 0.24 1 4 0 6.58 0.25 -1 4 0 6.57 0.28 -1 4 0 6.89 0.27 -1 -4 0 7.10 0.26 1 -4 0 6.83 0.25 -1 -4 0 7.20 0.25 2 4 1 72.14 2.43 -2 4 -1 75.89 2.55 -2 -4 -1 74.46 2.52 -2 -4 -1 71.68 2.46 2 -4 1 73.71 2.43 3 4 2 30.19 1.02 -3 4 -2 29.41 1.07 -3 -4 -2 29.85 1.04 3 -4 2 29.74 1.03 -4 4 -3 3.58 0.19 4 4 3 3.77 0.18 4 -4 3 3.34 0.18 -3 5 -4 12.63 0.50 -3 -5 -4 12.13 0.47 3 -5 4 11.68 0.46 2 5 3 43.27 1.48 -2 5 -3 43.79 1.57 -2 -5 -3 44.77 1.51 -2 -5 -3 43.46 1.55 2 -5 3 46.76 1.50 -1 5 -2 21.75 0.79 1 5 2 22.37 0.74 -1 -5 -2 20.87 0.76 1 -5 2 21.56 0.75 -1 -5 -2 22.95 0.78 0 5 -1 13.54 0.47 0 -5 1 13.27 0.45 0 -5 -1 13.06 0.45 0 -5 -1 12.16 0.44 0 -5 -1 12.90 0.47 0 -5 1 13.10 0.45 -1 5 0 140.57 4.65 -1 5 0 133.82 4.49 -1 5 0 140.34 5.03 1 5 0 132.68 4.44 -1 -5 0 134.99 4.49 -1 -5 0 130.69 4.65 1 -5 0 137.27 4.44 2 5 1 45.34 1.56 -2 5 -1 48.00 1.64 -2 -5 -1 48.23 1.58 2 -5 1 45.51 1.56 3 5 2 0.35 0.05 -3 5 -2 0.54 0.06 3 -5 2 0.35 0.05 -3 -5 -2 0.35 0.06 -4 5 -3 2.02 0.13 -4 -5 -3 1.76 0.12 4 -5 3 1.75 0.13 -3 6 -4 9.36 0.41 3 -6 4 10.27 0.39 -3 -6 -4 9.08 0.38 -2 6 -3 1.05 0.08 -2 -6 -3 1.15 0.08 2 -6 3 1.12 0.08 -1 6 -2 76.23 2.64 1 6 2 78.38 2.51 -1 -6 -2 78.05 2.63 -1 -6 -2 72.47 2.55 1 -6 2 76.86 2.53 0 6 -1 146.61 5.14 0 -6 1 154.21 4.96 0 -6 -1 148.88 4.97 0 -6 -1 153.25 5.15 0 -6 -1 145.72 4.91 0 -6 1 153.93 4.92 -1 6 0 23.00 0.76 -1 6 0 23.03 0.81 -1 6 0 22.98 0.88 1 6 0 23.03 0.77 -1 -6 0 22.36 0.79 -1 -6 0 22.10 0.78 1 -6 0 22.39 0.77 -2 6 -1 3.15 0.15 2 6 1 3.11 0.14 -2 -6 -1 3.09 0.15 2 -6 1 3.13 0.14 -3 6 -2 4.17 0.21 3 6 2 4.30 0.19 -3 -6 -2 4.02 0.20 3 -6 2 4.40 0.20 -4 6 -3 0.51 0.06 -4 -6 -3 0.58 0.07 -3 7 -4 18.83 0.73 -3 -7 -4 19.64 0.70 3 -7 4 18.05 0.69 -2 7 -3 33.75 1.21 -2 -7 -3 33.58 1.16 2 -7 3 32.91 1.15 1 7 2 8.14 0.30 -1 7 -2 8.87 0.34 -1 -7 -2 8.42 0.32 -1 -7 -2 8.73 0.33 1 -7 2 8.11 0.32 0 7 -1 21.96 0.79 0 -7 -1 22.15 0.75 0 -7 -1 22.25 0.79 0 -7 -1 22.05 0.77 0 -7 1 22.47 0.76 0 -7 1 22.88 0.76 -1 7 0 37.52 1.38 -1 7 0 34.94 1.28 1 7 0 35.16 1.22 -1 7 0 37.76 1.21 -1 -7 0 35.39 1.23 1 -7 0 36.41 1.22 -1 -7 0 36.87 1.26 -2 7 -1 3.36 0.16 2 7 1 3.06 0.14 -2 -7 -1 3.37 0.16 2 -7 1 2.96 0.15 3 7 2 0.45 0.05 -3 7 -2 0.44 0.06 -3 -7 -2 0.52 0.06 3 -7 2 0.40 0.06 -3 8 -4 3.98 0.22 -3 -8 -4 4.16 0.21 3 -8 4 4.63 0.22 -2 8 -3 30.38 1.11 2 -8 3 30.92 1.06 -2 -8 -3 29.91 1.07 1 8 2 38.52 1.30 -1 8 -2 37.39 1.37 -1 -8 -2 39.08 1.33 1 -8 2 38.67 1.31 -1 -8 -2 40.10 1.36 0 8 -1 1.60 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0.38 0.06 0 -8 5 0.51 0.06 0 -8 -5 0.39 0.07 1 8 -4 4.26 0.19 -1 8 4 4.37 0.19 -1 -8 4 4.02 0.19 1 -8 -4 4.34 0.21 2 8 -3 9.40 0.37 2 -8 -3 9.25 0.39 -2 -8 3 9.56 0.37 -3 8 2 5.00 0.24 3 8 -2 4.69 0.22 -3 8 2 5.04 0.26 -3 -8 2 4.68 0.23 -4 8 1 0.47 0.07 4 8 -1 0.54 0.07 4 -8 -1 0.64 0.07 -4 -8 1 0.56 0.07 -1 9 -6 0.40 0.06 1 -9 6 0.47 0.06 -1 -9 -6 0.40 0.06 0 9 5 0.72 0.07 0 -9 -5 0.71 0.07 0 -9 5 0.71 0.07 1 9 -4 2.79 0.15 -1 9 4 2.71 0.14 1 -9 -4 2.61 0.15 2 9 -3 4.07 0.19 2 -9 -3 3.78 0.20 -2 -9 3 4.09 0.19 -3 9 2 4.47 0.22 -3 9 2 4.48 0.24 3 9 -2 4.03 0.21 -3 -9 2 4.23 0.21 4 -9 -1 2.07 0.13 0 10 5 6.56 0.28 0 -10 -5 6.34 0.29 0 -10 5 5.70 0.27 1 10 -4 5.73 0.25 -1 10 4 5.35 0.24 1 -10 -4 5.30 0.26 2 10 -3 4.16 0.20 -2 -10 3 3.89 0.20 2 -10 -3 4.11 0.21 -3 10 2 0.74 0.08 3 10 -2 0.65 0.07 -3 10 2 0.63 0.08 -3 -10 2 0.55 0.08 0 11 5 0.61 0.07 0 -11 -5 0.38 0.06 0 -11 5 0.50 0.06 1 11 -4 0.32 0.07 1 -11 -4 0.42 0.08 2 11 -3 0.21 0.06 -2 -11 3 0.14 0.05 2 -11 -3 0.25 0.06 1 -12 -4 7.49 0.34 -2 -12 3 5.79 0.26 -1 0 -7 10.42 0.44 0 0 -6 5.60 0.26 0 0 6 6.11 0.25 -1 0 5 73.56 2.45 1 0 -5 72.23 2.53 -2 0 4 99.46 3.42 2 0 -4 103.89 3.37 2 0 -4 105.01 3.54 -3 0 3 33.29 1.15 4 0 -2 1.82 0.11 -4 0 2 1.82 0.11 1 1 7 34.61 1.23 -1 1 -7 35.26 1.29 -1 -1 -7 36.12 1.29 0 1 6 46.72 1.62 0 1 -6 47.05 1.68 0 -1 6 47.92 1.61 0 -1 -6 48.03 1.68 -1 1 5 12.10 0.46 1 1 -5 12.68 0.47 1 -1 -5 12.50 0.47 -1 -1 5 12.44 0.46 2 1 -4 2.93 0.13 2 1 -4 2.96 0.13 -2 1 4 2.98 0.14 -2 -1 4 2.87 0.14 2 -1 -4 2.68 0.13 3 1 -3 18.62 0.65 -3 1 3 18.24 0.66 -3 -1 3 18.50 0.66 4 1 -2 13.15 0.49 -4 -1 2 12.97 0.49 1 2 7 1.19 0.09 -1 2 -7 1.08 0.09 -1 -2 -7 1.03 0.09 0 2 6 18.53 0.67 0 2 -6 18.53 0.69 0 -2 6 18.33 0.66 0 -2 -6 18.08 0.69 1 2 -5 22.25 0.79 -1 2 5 22.67 0.78 1 -2 -5 21.01 0.80 -1 -2 5 21.99 0.77 -2 2 4 0.67 0.06 2 2 -4 0.53 0.05 2 -2 -4 0.48 0.05 -2 -2 4 0.51 0.05 -3 2 3 4.78 0.20 3 2 -3 4.63 0.20 -3 -2 3 4.70 0.21 3 -2 -3 5.27 0.21 4 2 -2 5.34 0.24 4 -2 -2 5.46 0.23 -4 -2 2 5.36 0.24 1 3 7 0.85 0.08 -1 3 -7 0.85 0.09 -1 -3 -7 1.01 0.09 0 3 6 11.14 0.44 0 3 -6 10.54 0.44 0 -3 -6 11.96 0.46 0 -3 6 11.75 0.43 1 3 -5 72.42 2.53 -1 3 5 72.63 2.46 1 -3 -5 73.80 2.54 -1 -3 5 73.76 2.45 2 3 -4 59.75 1.99 -2 3 4 61.03 2.02 2 -3 -4 58.67 2.08 -2 -3 4 59.84 2.02 -3 3 3 1.63 0.09 3 3 -3 1.45 0.10 3 -3 -3 1.76 0.10 3 -3 -3 1.50 0.09 -3 -3 3 1.41 0.10 4 3 -2 7.96 0.32 -4 -3 2 7.97 0.33 4 -3 -2 7.74 0.32 -1 4 -7 26.96 1.00 1 4 7 26.70 0.95 -1 -4 -7 25.93 0.99 0 4 6 29.29 1.02 0 4 -6 28.94 1.05 0 -4 -6 28.10 1.05 -1 4 5 0.29 0.05 1 4 -5 0.31 0.04 1 4 -5 0.29 0.04 1 -4 -5 0.27 0.04 -1 -4 5 0.27 0.05 -2 4 4 63.28 2.21 2 4 -4 67.07 2.19 2 -4 -4 66.62 2.30 -2 -4 4 66.55 2.22 3 4 -3 82.85 2.73 -3 4 3 81.15 2.74 -3 -4 3 82.37 2.76 3 -4 -3 81.76 2.85 4 4 -2 14.13 0.54 4 -4 -2 14.28 0.53 -4 -4 2 14.24 0.54 1 5 7 0.14 0.05 -1 5 -7 -0.02 0.03 -1 -5 -7 0.11 0.04 0 5 6 20.34 0.77 0 5 -6 21.68 0.79 0 -5 -6 22.13 0.80 1 5 -5 64.41 2.02 -1 5 5 58.55 2.05 1 -5 -5 59.75 2.12 -1 -5 5 59.34 2.04 2 5 -4 14.12 0.51 -2 5 4 14.98 0.53 -2 -5 4 13.87 0.53 2 -5 -4 14.21 0.55 3 5 -3 10.54 0.41 -3 -5 3 10.44 0.41 3 -5 -3 10.99 0.43 4 5 -2 39.21 1.34 -4 5 2 38.59 1.50 -4 5 2 37.17 1.38 4 -5 -2 39.34 1.32 -4 -5 2 38.82 1.35 -1 6 -7 8.15 0.37 0 6 -6 8.13 0.34 0 6 6 7.70 0.33 0 -6 -6 7.74 0.34 -1 6 5 1.06 0.08 1 6 -5 1.04 0.07 1 -6 -5 0.94 0.08 -1 -6 5 1.00 0.07 -2 6 4 31.08 1.06 2 6 -4 30.09 1.04 -2 -6 4 30.54 1.06 2 -6 -4 29.89 1.10 3 6 -3 22.30 0.78 3 -6 -3 21.77 0.81 -3 -6 3 21.63 0.79 -4 6 2 0.14 0.05 -4 6 2 0.20 0.05 4 6 -2 0.12 0.05 -4 -6 2 0.11 0.05 4 -6 -2 0.14 0.04 0 7 6 1.99 0.13 0 7 -6 2.11 0.12 0 -7 -6 1.85 0.13 -1 7 5 9.99 0.39 1 7 -5 9.53 0.38 1 -7 -5 10.01 0.41 -1 -7 5 10.17 0.38 2 7 -4 1.24 0.09 -2 7 4 1.29 0.09 -2 -7 4 1.24 0.09 2 -7 -4 1.39 0.10 3 7 -3 9.01 0.37 3 -7 -3 9.67 0.40 -3 -7 3 9.64 0.38 4 7 -2 20.25 0.73 -4 7 2 19.05 0.75 -4 7 2 20.46 0.82 -4 -7 2 18.57 0.73 0 8 6 1.66 0.12 0 -8 -6 1.91 0.13 0 -8 6 1.84 0.11 1 8 -5 0.34 0.06 -1 8 5 0.40 0.06 1 -8 -5 0.40 0.06 2 8 -4 9.92 0.40 -2 8 4 10.75 0.39 2 -8 -4 9.86 0.42 -2 -8 4 10.35 0.40 3 8 -3 11.31 0.46 3 -8 -3 12.50 0.49 -3 -8 3 12.09 0.47 -4 8 2 1.11 0.10 0 9 6 4.47 0.22 0 -9 -6 4.58 0.23 0 -9 6 4.15 0.21 1 9 -5 11.23 0.42 -1 9 5 10.34 0.42 1 -9 -5 10.63 0.44 2 9 -4 7.00 0.30 2 -9 -4 7.03 0.32 -2 -9 4 7.37 0.30 3 9 -3 0.08 0.04 3 -9 -3 0.11 0.05 -3 -9 3 0.08 0.05 1 10 -5 0.01 0.04 -1 10 5 0.00 0.03 1 -10 -5 0.03 0.04 2 10 -4 4.07 0.20 -2 -10 4 4.02 0.20 2 -10 -4 4.02 0.22 -3 10 3 11.55 0.47 -3 10 3 10.65 0.50 3 10 -3 10.94 0.44 -3 -10 3 10.05 0.43 -1 11 5 1.18 0.09 -2 -11 4 1.78 0.12 0 0 7 10.01 0.39 0 0 -7 9.66 0.41 -1 0 6 94.01 3.08 1 0 -6 89.40 3.18 2 0 -5 134.15 4.50 -2 0 5 127.60 4.36 -3 0 4 17.33 0.63 -4 0 3 14.15 0.55 4 0 -3 15.49 0.55 0 1 -7 31.16 1.11 0 1 7 28.79 1.06 0 -1 -7 29.05 1.10 0 -1 7 31.61 1.06 -1 1 6 9.67 0.37 1 1 -6 9.70 0.38 -1 -1 6 9.22 0.37 1 -1 -6 8.98 0.38 -2 1 5 16.65 0.61 2 1 -5 16.98 0.61 -2 -1 5 16.66 0.61 2 -1 -5 16.56 0.62 -3 1 4 89.80 3.00 3 1 -4 88.71 2.96 -3 -1 4 89.73 3.00 4 1 -3 54.40 1.78 -4 1 3 53.33 1.79 4 -1 -3 51.29 1.77 -4 -1 3 50.98 1.79 0 2 7 0.79 0.08 0 2 -7 0.78 0.08 0 -2 -7 0.85 0.08 0 -2 7 0.93 0.08 -1 2 6 17.76 0.65 1 2 -6 18.30 0.66 1 -2 -6 17.57 0.67 -1 -2 6 17.57 0.65 -2 2 5 21.80 0.78 2 -2 -5 22.42 0.80 -2 -2 5 21.47 0.78 -3 2 4 0.73 0.07 3 2 -4 0.78 0.07 3 -2 -4 0.82 0.06 -3 -2 4 0.72 0.07 4 2 -3 8.48 0.34 4 -2 -3 8.17 0.33 -4 -2 3 8.48 0.35 0 3 7 3.94 0.19 0 3 -7 3.67 0.19 0 -3 -7 3.75 0.20 -1 3 6 0.57 0.06 1 3 -6 0.61 0.06 1 -3 -6 0.55 0.06 -1 -3 6 0.53 0.06 -2 3 5 1.61 0.10 2 -3 -5 1.76 0.11 -2 -3 5 1.84 0.11 3 3 -4 2.05 0.11 -3 3 4 1.78 0.11 -3 -3 4 2.04 0.12 3 -3 -4 1.88 0.11 4 3 -3 0.81 0.08 4 -3 -3 0.76 0.07 -4 -3 3 0.83 0.08 0 4 7 0.54 0.07 0 4 -7 0.53 0.07 0 -4 -7 0.51 0.06 -1 4 6 0.65 0.07 1 -4 -6 0.88 0.08 -1 -4 6 0.80 0.07 -2 4 5 0.95 0.08 2 4 -5 1.08 0.07 -2 -4 5 1.25 0.09 2 -4 -5 1.11 0.08 3 4 -4 11.98 0.43 -3 4 4 11.37 0.43 3 -4 -4 11.24 0.45 -3 -4 4 10.49 0.44 4 4 -3 7.32 0.30 -4 -4 3 6.67 0.30 0 5 7 0.04 0.04 0 5 -7 0.03 0.03 0 -5 -7 0.02 0.04 -1 5 6 5.56 0.25 -1 -5 6 5.59 0.24 1 -5 -6 5.63 0.26 2 5 -5 14.74 0.53 -2 5 5 14.63 0.55 -2 -5 5 14.80 0.55 2 -5 -5 14.50 0.57 -3 5 4 2.98 0.15 3 5 -4 2.79 0.15 -3 -5 4 2.64 0.15 3 -5 -4 2.93 0.16 4 5 -3 2.70 0.16 -4 -5 3 3.05 0.17 0 6 -7 7.08 0.31 0 6 7 6.64 0.30 0 -6 -7 6.64 0.31 -1 6 6 7.76 0.33 -1 -6 6 8.27 0.33 1 -6 -6 8.04 0.35 2 6 -5 0.36 0.05 -2 6 5 0.35 0.05 -2 -6 5 0.38 0.06 2 -6 -5 0.32 0.05 3 6 -4 4.95 0.22 -3 -6 4 4.81 0.23 3 -6 -4 5.15 0.24 -4 6 3 6.94 0.34 -4 6 3 7.60 0.32 4 6 -3 6.99 0.31 -4 -6 3 6.83 0.31 -1 7 6 0.07 0.04 1 -7 -6 0.03 0.03 2 7 -5 3.50 0.17 -2 7 5 3.53 0.17 -2 -7 5 3.39 0.17 2 -7 -5 3.14 0.18 3 7 -4 5.42 0.24 -3 -7 4 5.34 0.25 3 -7 -4 5.09 0.25 -4 7 3 0.83 0.08 -4 7 3 0.71 0.08 -1 8 6 0.03 0.03 1 -8 -6 0.02 0.03 2 8 -5 3.16 0.17 -2 8 5 3.38 0.17 -2 -8 5 3.25 0.17 2 -8 -5 3.13 0.18 3 8 -4 2.23 0.13 3 -8 -4 1.90 0.14 -3 -8 4 2.10 0.14 1 9 -6 25.12 0.88 -1 9 6 24.35 0.90 2 9 -5 15.94 0.59 2 -9 -5 15.43 0.62 -2 -9 5 15.55 0.59 3 9 -4 1.58 0.11 -3 -9 4 1.59 0.12 3 -9 -4 1.54 0.12 2 10 -5 5.50 0.26 -2 -10 5 6.03 0.26 0 0 8 4.86 0.24 1 0 -7 5.95 0.27 -1 0 7 6.12 0.27 -2 0 6 0.83 0.08 2 0 -6 0.76 0.06 -3 0 5 0.11 0.04 -4 0 4 1.11 0.09 0 1 8 1.26 0.10 0 -1 8 1.37 0.11 1 1 -7 0.39 0.05 -1 1 7 0.42 0.06 1 -1 -7 0.33 0.05 -1 -1 7 0.38 0.06 -2 1 6 1.26 0.10 -2 -1 6 1.60 0.11 2 -1 -6 1.40 0.10 -3 1 5 0.31 0.06 -3 -1 5 0.31 0.06 -4 1 4 3.94 0.20 -4 -1 4 4.21 0.20 1 2 -7 0.09 0.03 -1 2 7 0.00 0.03 1 -2 -7 0.00 0.02 -1 -2 7 0.02 0.03 -2 2 6 2.84 0.16 -2 -2 6 2.81 0.15 2 -2 -6 2.97 0.16 -3 2 5 5.38 0.24 -3 -2 5 5.43 0.25 -4 2 4 0.41 0.06 4 2 -4 0.34 0.07 -4 -2 4 0.29 0.06 -1 3 7 1.05 0.09 1 -3 -7 1.01 0.09 -1 -3 7 0.97 0.09 -2 3 6 0.27 0.06 -2 -3 6 0.28 0.06 2 -3 -6 0.39 0.05 -3 3 5 0.71 0.07 3 -3 -5 0.86 0.07 -3 -3 5 0.72 0.08 4 3 -4 3.95 0.19 -4 -3 4 3.62 0.19 -1 4 7 1.37 0.11 -1 -4 7 1.28 0.10 1 -4 -7 1.41 0.10 -2 4 6 0.64 0.07 2 -4 -6 0.59 0.07 -2 -4 6 0.53 0.07 -3 4 5 0.46 0.06 -3 -4 5 0.38 0.07 3 -4 -5 0.48 0.06 4 4 -4 0.24 0.07 -4 -4 4 0.19 0.06 -1 5 7 1.56 0.11 -1 -5 7 1.68 0.11 1 -5 -7 1.73 0.12 -2 5 6 0.79 0.08 -2 -5 6 0.83 0.08 2 -5 -6 0.75 0.07 3 5 -5 0.08 0.03 -3 5 5 0.03 0.03 3 -5 -5 0.02 0.03 -3 -5 5 0.04 0.04 4 5 -4 0.62 0.08 -4 -5 4 0.59 0.07 1 -6 -7 3.12 0.18 -2 6 6 5.12 0.24 -2 -6 6 5.13 0.24 2 -6 -6 4.86 0.24 3 6 -5 2.81 0.15 -3 6 5 2.88 0.15 -3 -6 5 2.63 0.16 3 -6 -5 2.77 0.16 -2 7 6 5.12 0.24 -2 -7 6 5.01 0.24 2 -7 -6 4.89 0.25 3 7 -5 2.28 0.14 -3 -7 5 2.15 0.14 3 -7 -5 2.52 0.15 -2 8 6 4.84 0.24 -2 -8 6 5.26 0.24 3 8 -5 21.79 0.79 1 0 -8 15.54 0.62 -2 0 7 5.44 0.26 -3 0 6 1.17 0.10 -4 0 5 11.37 0.46 1 1 -8 0.48 0.06 -2 1 7 8.40 0.35 -2 -1 7 8.23 0.35 2 -1 -7 7.81 0.34 -3 1 6 14.27 0.53 -3 -1 6 13.27 0.53 -4 1 5 5.05 0.24 -4 -1 5 4.90 0.24 -2 2 7 3.14 0.18 2 -2 -7 3.18 0.17 -2 -2 7 3.23 0.18 -3 2 6 2.64 0.15 -3 -2 6 2.38 0.15 -4 2 5 0.38 0.07 -2 3 7 15.31 0.60 2 -3 -7 16.23 0.62 -2 -3 7 15.32 0.60 -3 3 6 4.04 0.20 -3 -3 6 3.71 0.20 -4 3 5 0.27 0.05 -2 4 7 1.65 0.12 2 -4 -7 1.31 0.11 -2 -4 7 1.63 0.12 -3 4 6 13.09 0.51 -3 -4 6 13.04 0.51 3 -4 -6 12.76 0.52 -3 5 6 0.46 0.07 3 -5 -6 0.52 0.07 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 56847 _shelx_res_file ; TITL jpd145a in P2(1)/m jpd145.res created by SHELXL-2018/1 at 17:29:12 on 27-Jul-2022 CELL 0.71073 3.8283 10.9725 6.1096 90.000 93.523 90.000 ZERR 2.00 0.0010 0.0023 0.0010 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, -Z SFAC C H O UNIT 10 12 6 TEMP -173 SIZE 0.163 0.205 0.272 ACTA 50 CONF BOND $H EQIV $1 x-1, y, z+1 HTAB C3 O1_$1 L.S. 128 FMAP 2 PLAN 4 WGHT 0.034500 0.076700 EXTI 0.217705 FVAR 0.66151 O1 3 0.165404 0.250000 0.672658 10.50000 0.02928 0.02707 = 0.01861 0.00000 0.00909 0.00000 O2 3 -0.083404 0.350487 0.947417 11.00000 0.02039 0.01596 = 0.01622 0.00108 0.00447 -0.00016 C1 1 0.014683 0.250000 0.838219 10.50000 0.01851 0.01764 = 0.01691 0.00000 0.00084 0.00000 C2 1 -0.244389 0.310409 1.136197 11.00000 0.01453 0.01802 = 0.01451 0.00090 0.00203 -0.00055 C3 1 -0.366240 0.405186 1.285419 11.00000 0.02063 0.01677 = 0.01991 -0.00273 0.00436 0.00041 AFIX 137 H3A 2 -0.479500 0.366409 1.407001 11.00000 -1.50000 H3B 2 -0.534168 0.458611 1.204840 11.00000 -1.50000 H3C 2 -0.165882 0.453408 1.343402 11.00000 -1.50000 AFIX 0 HKLF 4 REM jpd145a in P2(1)/m REM R1 = 0.0299 for 617 Fo > 4sig(Fo) and 0.0307 for all 636 data REM 42 parameters refined using 0 restraints END WGHT 0.0334 0.0774 REM Instructions for potential hydrogen bonds EQIV $2 x-1, y, z+1 HTAB C3 O1_$2 REM Highest difference peak 0.296, deepest hole -0.211, 1-sigma level 0.045 Q1 1 -0.1468 0.2500 1.1724 10.50000 0.05 0.30 Q2 1 -0.3102 0.3556 1.2024 11.00000 0.05 0.22 Q3 1 -0.1667 0.3333 1.0456 11.00000 0.05 0.21 Q4 1 -0.3284 0.2500 1.1119 10.50000 0.05 0.20 ; _shelx_res_checksum 77933 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' loop_ _atom_site_type_symbol _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_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O O1 0.1654(3) 0.250000 0.67266(16) 0.0247(3) Uani d 1 . . O O2 -0.08340(16) 0.35049(6) 0.94742(10) 0.0174(2) Uani d 1 . . C C1 0.0147(3) 0.250000 0.8382(2) 0.0177(3) Uani d 1 . . C C2 -0.2444(2) 0.31041(8) 1.13620(13) 0.0156(2) Uani d 1 . . C C3 -0.3662(2) 0.40519(8) 1.28542(15) 0.0190(2) Uani d 1 . . H H3A -0.479500 0.366409 1.407001 0.028 Uiso calc 1 . . H H3B -0.534168 0.458611 1.204840 0.028 Uiso calc 1 . . H H3C -0.165882 0.453408 1.343402 0.028 Uiso calc 1 . . 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 O1 0.0293(6) 0.0271(5) 0.0186(5) 0.000 0.0091(4) 0.000 O2 0.0204(4) 0.0160(4) 0.0162(4) -0.0002(2) 0.0045(2) 0.0011(2) C1 0.0185(6) 0.0176(6) 0.0169(6) 0.000 0.0008(4) 0.000 C2 0.0145(4) 0.0180(5) 0.0145(4) -0.0006(3) 0.0020(3) 0.0009(3) C3 0.0206(5) 0.0168(4) 0.0199(4) 0.0004(3) 0.0044(3) -0.0027(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 O2 C2 . . 107.30(7) ? O1 C1 O2 . 4_565 125.46(5) ? O1 C1 O2 . . 125.46(5) ? O2 C1 O2 4_565 . 109.07(10) ? C2 C2 O2 4_565 . 108.16(4) ? C2 C2 C3 4_565 . 134.74(5) ? O2 C2 C3 . . 117.09(7) ? C2 C3 H3A . . 109.5 ? C2 C3 H3B . . 109.5 ? H3A C3 H3B . . 109.5 ? C2 C3 H3C . . 109.5 ? H3A C3 H3C . . 109.5 ? H3B C3 H3C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 . 1.1949(16) ? O2 C1 . 1.3537(10) ? O2 C2 . 1.4110(10) ? C2 C2 4_565 1.3257(18) ? C2 C3 . 1.4773(12) ? C3 H3A . 0.9800 ? C3 H3B . 0.9800 ? C3 H3C . 0.9800 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C3 H3A O1 1_456 0.98 2.53 3.4976(13) 171 yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C2 O2 C1 O1 . . . . -178.43(12) ? C2 O2 C1 O2 . . . 4_565 1.19(12) ? C1 O2 C2 C2 . . . 4_565 -0.72(8) ? C1 O2 C2 C3 . . . . 178.50(8) ?