#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003516.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_2003516 loop_ _publ_author_name 'Kashiwagi, T.' 'Sano, C.' 'Kawakita, T.' 'Nagashima, N.' _publ_section_title ; Monosodium L-Glutamate Pentahydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1053 _journal_page_last 1056 _journal_volume 51 _journal_year 1995 _chemical_formula_structural '(C5 H8 N O4) Na (H2 O)5' _chemical_formula_sum 'C5 H18 N Na O9' _chemical_formula_weight 259.19 _space_group_IT_number 1 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _atom_type_scat_source 'IntTabIV Table 2.2A' _cell_angle_alpha 99.29(3) _cell_angle_beta 100.94(3) _cell_angle_gamma 99.05(2) _cell_formula_units_Z 2 _cell_length_a 6.116(2) _cell_length_b 16.656(4) _cell_length_c 6.007(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 243 _cell_measurement_theta_max 35.2 _cell_measurement_theta_min 25.4 _cell_volume 581.7(4) _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction ; TEXSAN (Molecular Structure Corporation, 1985) ; _computing_molecular_graphics ; ORTEPII (Johnson, 1976) ; _computing_structure_refinement TEXSAN _computing_structure_solution ; MITHRIL (Gilmore, 1984) and DIRDIF (Beurskens, 1984) ; _diffrn_measurement_device 'Rigaku AFC5S' _diffrn_measurement_method 'profile data from \w-2\q scans' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.065 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 1910 _diffrn_reflns_theta_max 60.05 _diffrn_standards_decay_% 2.2 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 15.1 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.93 _exptl_absorpt_correction_type empirical _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.480 _exptl_crystal_description plate _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.38 _refine_diff_density_min -0.52 _refine_ls_abs_structure_details ; The absolute configuration was assigned to agree with the known chirality at \acarbon [C(A2) or C(B2)] of the L-Glu molecules. ; _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 3.06 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 286 _refine_ls_number_reflns 1343 _refine_ls_R_factor_obs 0.056 _refine_ls_shift/esd_max 0.10 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ; calc w = 1/(2|F~min~| + |F| + 2|F|^2^/|F~max~|), |F~min~| and |F~max~| are the minimum and maximum observed structure-factor amplitudes. ; _refine_ls_wR_factor_obs 0.076 _reflns_number_observed 1343 _reflns_number_total 1722 _reflns_observed_criterion I>3.0\s(I) _[local]_cod_data_source_file as1110.cif _[local]_cod_data_source_block as1110 _cod_database_code 2003516 loop_ _symmetry_equiv_pos_as_xyz +x,+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 Na(1) 0.039(2) 0.030(2) 0.031(2) 0.007(2) 0.015(2) 0.0080(10) Na(2) 0.035(2) 0.035(2) 0.030(2) 0.007(2) 0.018(2) 0.010(2) O(WJ) 0.031(3) 0.038(4) 0.054(4) 0.015(3) 0.024(3) 0.017(3) O(WG) 0.062(5) 0.038(4) 0.040(4) 0.012(4) 0.015(3) 0.014(3) O(WH) 0.032(3) 0.031(4) 0.035(3) 0.006(3) 0.016(3) 0.003(3) O(WI) 0.027(3) 0.044(4) 0.029(3) -0.001(3) 0.005(3) 0.013(3) O(WA) 0.035(3) 0.026(3) 0.030(3) 0.006(3) 0.014(3) 0.011(3) O(WB) 0.047(4) 0.036(4) 0.029(3) 0.008(3) 0.018(3) 0.007(3) O(WC) 0.047(4) 0.034(4) 0.050(4) 0.015(3) 0.022(3) 0.024(3) O(WD) 0.043(4) 0.036(4) 0.043(4) 0.012(3) 0.022(3) 0.020(3) O(WE) 0.037(3) 0.028(3) 0.031(3) 0.006(3) 0.011(3) 0.012(3) O(WF) 0.056(4) 0.030(4) 0.030(3) -0.005(3) 0.022(3) 0.004(3) O(A1) 0.042(4) 0.032(3) 0.033(3) 0.012(3) 0.026(3) 0.017(3) O(B1) 0.029(3) 0.037(4) 0.069(5) 0.003(3) 0.024(3) 0.014(3) O(A2) 0.033(3) 0.040(4) 0.026(3) 0.005(3) 0.016(3) 0.016(3) O(B2) 0.035(3) 0.019(3) 0.048(4) 0.005(3) 0.016(3) 0.003(3) O(A3) 0.026(3) 0.021(3) 0.043(4) 0.000(2) 0.017(3) 0.014(3) O(B3) 0.023(4) 0.072(5) 0.033(4) -0.001(3) 0.013(3) -0.004(3) O(A4) 0.034(3) 0.026(4) 0.047(4) 0.006(3) 0.025(3) 0.010(3) O(B4) 0.026(4) 0.092(6) 0.032(4) 0.004(4) -0.001(3) 0.029(4) N(A1) 0.023(4) 0.027(4) 0.022(4) -0.005(3) 0.013(3) 0.006(3) N(B1) 0.019(3) 0.037(4) 0.028(4) 0.002(3) 0.014(3) 0.017(3) C(A1) 0.015(4) 0.028(4) 0.018(4) 0.006(3) 0.009(3) 0.012(3) C(B1) 0.022(5) 0.038(6) 0.028(5) 0.005(4) 0.014(4) 0.013(4) C(A2) 0.025(4) 0.023(4) 0.027(4) 0.008(3) 0.019(3) 0.012(3) C(B2) 0.019(4) 0.016(4) 0.029(4) 0.002(3) 0.015(3) 0.005(3) C(A3) 0.031(4) 0.018(4) 0.028(4) 0.004(3) 0.017(4) 0.004(3) C(B3) 0.024(4) 0.021(4) 0.034(5) 0.003(3) 0.014(3) 0.010(3) C(A4) 0.036(5) 0.042(6) 0.032(5) -0.004(4) 0.023(4) 0.013(4) C(B4) 0.016(4) 0.040(5) 0.037(5) 0.008(4) 0.013(4) 0.006(4) C(A5) 0.016(4) 0.026(5) 0.029(4) 0.002(3) 0.009(4) 0.012(4) C(B5) 0.024(5) 0.020(4) 0.027(4) 0.003(3) 0.005(4) -0.001(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_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Na(1) 0.7996 0.0382 0.0644 0.0320(10) Uani ? ? Na(2) 0.3923(7) 0.1432(3) 0.2404(7) 0.0320(10) Uani ? ? O(A1) 0.4960(10) -0.2547(4) -0.1020(10) 0.032(3) Uani ? ? O(A2) 0.7520(10) -0.3224(4) 0.0580(10) 0.030(3) Uani ? ? O(A3) 1.4340(10) -0.1424(4) -0.4990(10) 0.028(3) Uani ? ? O(A4) 1.1910(10) -0.0668(4) -0.3900(10) 0.033(3) Uani ? ? N(A1) 0.5870(10) -0.2971(5) -0.5210(10) 0.024(3) Uani ? ? C(A1) 0.6570(10) -0.2899(5) -0.0990(10) 0.019(3) Uani ? ? C(A2) 0.7680(10) -0.2929(5) -0.3140(10) 0.022(4) Uani ? ? C(A3) 0.950(2) -0.2141(5) -0.273(2) 0.024(4) Uani ? ? C(A4) 1.073(2) -0.2132(7) -0.472(2) 0.035(4) Uani ? ? C(A5) 1.2460(10) -0.1346(6) -0.448(2) 0.023(4) Uani ? ? H(A11) 0.4872 -0.2608 -0.4835 0.032 Uiso d ? H(A12) 0.6535 -0.2796 -0.6417 0.032 Uiso calc N(A1) H(A13) 0.5018 -0.3519 -0.5761 0.032 Uiso calc N(A1) H(A2) 0.7886 -0.3531 -0.3829 0.027 Uiso d ? H(A31) 1.0525 -0.2038 -0.1107 0.029 Uiso d ? H(A32) 0.8465 -0.1742 -0.2908 0.029 Uiso d ? H(A41) 0.9619 -0.2191 -0.6097 0.044 Uiso d ? H(A42) 1.1498 -0.2579 -0.4794 0.044 Uiso calc C(A4) O(B1) -0.2480(10) 0.3289(5) 0.8020(10) 0.043(4) Uani ? ? O(B2) 0.0050(10) 0.2546(4) 0.7070(10) 0.033(3) Uani ? ? O(B3) 0.8910(10) 0.4888(5) 1.2440(10) 0.044(4) Uani ? ? O(B4) 0.6350(10) 0.4650(6) 1.4500(10) 0.049(4) Uani ? ? N(B1) 0.0100(10) 0.4729(5) 0.8200(10) 0.025(3) Uani ? ? C(B1) -0.0540(10) 0.3220(6) 0.764(2) 0.028(4) Uani ? ? C(B2) 0.1230(10) 0.4007(5) 0.803(2) 0.020(4) Uani ? ? C(B3) 0.3010(10) 0.4059(5) 1.017(2) 0.025(4) Uani ? ? C(B4) 0.5060(10) 0.4784(6) 1.059(2) 0.029(4) Uani ? ? C(B5) 0.6900(10) 0.4782(5) 1.260(2) 0.024(4) Uani ? ? H(B11) -0.0905 0.4711 0.6785 0.032 Uiso d ? H(B12) 0.1236 0.5225 0.8560 0.032 Uiso d ? H(B13) -0.0706 0.4730 0.9407 0.032 Uiso calc N(B1) H(B2) 0.1906 0.3983 0.6735 0.025 Uiso calc C(B2) H(B31) 0.3817 0.3633 0.9976 0.029 Uiso d ? H(B32) 0.2644 0.4154 1.1716 0.029 Uiso d ? H(B41) 0.3916 0.5233 1.0703 0.038 Uiso d ? H(B42) 0.5663 0.4742 0.9235 0.038 Uiso calc C(B4) O(WA) 0.8020(10) -0.0157(4) -0.3200(10) 0.029(3) Uani ? ? O(WB) 0.4550(10) 0.0816(4) -0.1210(10) 0.035(3) Uani ? ? O(WC) 1.0330(10) 0.1775(4) 0.0960(10) 0.039(3) Uani ? ? O(WD) 1.1690(10) 0.0051(5) 0.2080(10) 0.037(3) Uani ? ? O(WE) 0.7420(10) 0.1058(4) 0.4230(10) 0.030(3) Uani ? ? O(WF) 0.5400(10) -0.0854(5) 0.0980(10) 0.038(3) Uani ? ? O(WG) 0.6620(10) 0.2706(5) 0.2200(10) 0.046(4) Uani ? ? O(WH) 0.3880(10) 0.2052(4) 0.6170(10) 0.032(3) Uani ? ? O(WI) 1.3070(10) 0.5575(4) 1.5440(10) 0.033(3) Uani ? ? O(WJ) 0.1920(10) -0.3588(5) 0.0680(10) 0.037(3) Uani ? ? H(WA1) 0.9429 -0.0412 -0.2971 0.037 Uiso d ? H(WA2) 0.7083 -0.0631 -0.4030 0.037 Uiso d ? H(WB1) 0.3379 0.0194 -0.2352 0.046 Uiso d ? H(WB2) 0.4146 0.1145 -0.1681 0.046 Uiso d ? H(WC1) 0.9441 0.2175 0.1272 0.048 Uiso d ? H(WC2) 0.9922 0.2000 -0.0002 0.048 Uiso d ? H(WD1) 1.1772 -0.0408 0.0993 0.044 Uiso d ? H(WD2) 1.1661 -0.0188 0.3241 0.044 Uiso d ? H(WE1) 0.8377 0.1589 0.5381 0.038 Uiso d ? H(WE2) 0.7740 0.0708 0.5065 0.038 Uiso d ? H(WF1) 0.4574 -0.1329 -0.0220 0.049 Uiso d ? H(WF2) 0.5662 -0.0941 0.2155 0.049 Uiso d ? H(WG1) 0.6442 0.2797 0.1154 0.057 Uiso d ? H(WG2) 0.7309 0.3052 0.3264 0.057 Uiso d ? H(WH1) 0.2641 0.2380 0.6192 0.042 Uiso d ? H(WH2) 0.5020 0.2531 0.7103 0.042 Uiso d ? H(WI1) 1.4305 0.5353 1.6113 0.043 Uiso d ? H(WI2) 1.1807 0.5432 1.4460 0.043 Uiso d ? H(WJ1) 0.0606 -0.3418 0.0482 0.046 Uiso d ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C 0.017 0.009 N 0.029 0.018 O 0.047 0.032 Na 0.129 0.124 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O(A1) C(A1) O(A2) . . . 128.3(7) yes O(A1) C(A1) C(A2) . . . 116.9(6) yes O(A2) C(A1) C(A2) . . . 114.7(6) yes N(A1) C(A2) C(A1) . . . 108.0(6) yes N(A1) C(A2) C(A3) . . . 110.9(6) yes C(A1) C(A2) C(A3) . . . 108.5(6) yes C(A2) C(A3) C(A4) . . . 112.0(7) yes C(A3) C(A4) C(A5) . . . 114.5(8) yes O(A3) C(A5) O(A4) . . . 124.2(8) yes O(A3) C(A5) C(A4) . . . 117.5(8) yes O(A4) C(A5) C(A4) . . . 118.2(7) yes O(WA) Na(1) O(WB) . . . 82.2(2) no O(WA) Na(1) O(WC) . . . 97.7(3) no O(WA) Na(1) O(WD) . . . 92.3(2) no O(WA) Na(1) O(WE) . . . 169.1(3) no O(WA) Na(1) O(WF) . . . 92.9(2) no O(WB) Na(1) O(WC) . . . 91.6(2) no O(WB) Na(1) O(WD) . . . 171.4(3) no O(WB) Na(1) O(WE) . . . 87.0(2) no O(WB) Na(1) O(WF) . . . 85.4(3) no O(WC) Na(1) O(WD) . . . 82.5(2) no O(WC) Na(1) O(WE) . . . 80.5(2) no O(WC) Na(1) O(WF) . . . 168.5(3) no O(WD) Na(1) O(WE) . . . 98.1(2) no O(WD) Na(1) O(WF) . . . 101.6(3) no O(WE) Na(1) O(WF) . . . 88.2(2) no Na(1) O(WB) Na(2) . . . 92.2(2) no Na(1) O(WE) Na(2) . . . 92.9(2) no O(B1) C(B1) O(B2) . . . 124.3(8) yes O(B1) C(B1) C(B2) . . . 117.9(8) yes O(B2) C(B1) C(B2) . . . 117.7(7) yes N(B1) C(B2) C(B1) . . . 109.2(6) yes N(B1) C(B2) C(B3) . . . 111.5(7) yes C(B1) C(B2) C(B3) . . . 109.6(7) yes C(B2) C(B3) C(B4) . . . 114.4(7) yes C(B3) C(B4) C(B5) . . . 113.6(7) yes O(B3) C(B5) O(B4) . . . 120.7(8) yes O(B3) C(B5) C(B4) . . . 120.6(7) yes O(B4) C(B5) C(B4) . . . 118.6(7) yes O(WB) Na(2) O(WC) . . 1_455 97.1(3) no O(WB) Na(2) O(WD) . . 1_455 82.1(2) no O(WB) Na(2) O(WE) . . . 87.8(2) no O(WB) Na(2) O(WG) . . . 87.4(3) no O(WB) Na(2) O(WH) . . . 171.6(3) no O(WC) Na(2) O(WD) 1_455 . 1_455 84.4(2) no O(WC) Na(2) O(WE) 1_455 . . 174.1(2) no O(WC) Na(2) O(WG) 1_455 . . 101.4(2) no O(WC) Na(2) O(WH) 1_455 . . 90.9(2) no O(WD) Na(2) O(WE) 1_455 . . 93.0(2) no O(WD) Na(2) O(WG) 1_455 . . 168.6(3) no O(WD) Na(2) O(WH) 1_455 . . 101.2(2) no O(WE) Na(2) O(WG) . . . 82.1(2) no O(WE) Na(2) O(WH) . . . 84.4(2) no O(WG) Na(2) O(WH) . . . 88.6(2) no Na(1) O(WC) Na(2) . . 1_655 96.6(2) no Na(1) O(WD) Na(2) . . 1_655 96.5(2) no H(WJ1) O(WJ) H(WJ2) . . . 160.78 no Na(2) O(WG) H(WG1) . . . 112.25 no Na(2) O(WG) H(WG2) . . . 125.68 no H(WG1) O(WG) H(WG2) . . . 118.98 no Na(2) O(WH) H(WH1) . . . 111.72 no Na(2) O(WH) H(WH2) . . . 123.85 no H(WH1) O(WH) H(WH2) . . . 91.34 no H(WI1) O(WI) H(WI2) . . . 141.10 no Na(1) O(WA) H(WA1) . . . 100.61 no Na(1) O(WA) H(WA2) . . . 122.92 no H(WA1) O(WA) H(WA2) . . . 95.03 no Na(1) O(WB) H(WB1) . . . 104.40 no Na(1) O(WB) H(WB2) . . . 143.26 no Na(2) O(WB) H(WB1) . . . 122.28 no Na(2) O(WB) H(WB2) . . . 88.17 no H(WB1) O(WB) H(WB2) . . . 106.31 no Na(1) O(WC) H(WC1) . . . 108.00 no Na(1) O(WC) H(WC2) . . . 114.29 no Na(2) O(WC) H(WC1) 1_655 . . 141.06 no Na(2) O(WC) H(WC2) 1_655 . . 133.07 no H(WC1) O(WC) H(WC2) . . . 62.12 no Na(1) O(WD) H(WD1) . . . 104.40 no Na(1) O(WD) H(WD2) . . . 110.73 no Na(2) O(WD) H(WD1) . 1_455 . 122.80 no Na(2) O(WD) H(WD2) . 1_455 . 122.83 no H(WD1) O(WD) H(WD2) . . . 98.32 no Na(1) O(WE) H(WE1) . . . 130.29 no Na(1) O(WE) H(WE2) . . . 100.21 no Na(2) O(WE) H(WE1) . . . 106.61 no Na(2) O(WE) H(WE2) . . . 134.55 no H(WE1) O(WE) H(WE2) . . . 97.46 no Na(1) O(WF) H(WF1) . . . 129.24 no Na(1) O(WF) H(WF2) . . . 111.12 no H(WF1) O(WF) H(WF2) . . . 114.93 no C(A2) N(A1) H(A11) . . . 109.79 no C(A2) N(A1) H(A12) . . . 109.65 no C(A2) N(A1) H(A13) . . . 111.15 no H(A11) N(A1) H(A12) . . . 108.32 no H(A11) N(A1) H(A13) . . . 109.13 no H(A12) N(A1) H(A13) . . . 108.75 no C(B2) N(B1) H(B11) . . . 110.12 no C(B2) N(B1) H(B12) . . . 108.75 no C(B2) N(B1) H(B13) . . . 109.71 no H(B11) N(B1) H(B12) . . . 109.50 no H(B11) N(B1) H(B13) . . . 109.89 no H(B12) N(B1) H(B13) . . . 108.85 no N(A1) C(A2) H(A2) . . . 89.79 no C(A1) C(A2) H(A2) . . . 113.03 no C(A3) C(A2) H(A2) . . . 124.29 no N(B1) C(B2) H(B2) . . . 108.98 no C(B1) C(B2) H(B2) . . . 108.07 no C(B3) C(B2) H(B2) . . . 109.45 no C(A2) C(A3) H(A31) . . . 110.50 no C(A2) C(A3) H(A32) . . . 97.45 no C(A4) C(A3) H(A31) . . . 115.97 no C(A4) C(A3) H(A32) . . . 106.04 no H(A31) C(A3) H(A32) . . . 113.32 no C(B2) C(B3) H(B31) . . . 110.79 no C(B2) C(B3) H(B32) . . . 120.82 no C(B4) C(B3) H(B31) . . . 96.58 no C(B4) C(B3) H(B32) . . . 98.93 no H(B31) C(B3) H(B32) . . . 112.16 no C(A3) C(A4) H(A41) . . . 107.77 no C(A3) C(A4) H(A42) . . . 108.35 no C(A5) C(A4) H(A41) . . . 108.15 no C(A5) C(A4) H(A42) . . . 107.58 no H(A41) C(A4) H(A42) . . . 110.53 no C(B3) C(B4) H(B41) . . . 90.18 no C(B3) C(B4) H(B42) . . . 107.91 no C(B5) C(B4) H(B41) . . . 120.83 no C(B5) C(B4) H(B42) . . . 108.46 no H(B41) C(B4) H(B42) . . . 114.19 no 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 O(A1) C(A1) . 1.220(10) yes O(A2) C(A1) . 1.259(9) yes O(A3) C(A5) . 1.260(10) yes O(A4) C(A5) . 1.240(10) yes N(A1) C(A2) . 1.480(10) yes C(A1) C(A2) . 1.570(10) yes C(A2) C(A3) . 1.540(10) yes C(A3) C(A4) . 1.520(10) yes C(A4) C(A5) . 1.520(10) yes Na(1) O(WA) . 2.343(7) no Na(1) O(WB) . 2.463(8) no Na(1) O(WC) . 2.485(7) no Na(1) O(WD) . 2.441(7) no Na(1) O(WE) . 2.377(7) no Na(1) O(WF) . 2.454(7) no O(B1) C(B1) . 1.270(10) yes O(B2) C(B1) . 1.250(10) yes O(B3) C(B5) . 1.240(10) yes O(B4) C(B5) . 1.290(10) yes N(B1) C(B2) . 1.480(10) yes C(B1) C(B2) . 1.520(10) yes C(B2) C(B3) . 1.500(10) yes C(B3) C(B4) . 1.550(10) yes C(B4) C(B5) . 1.490(10) yes Na(2) O(WB) . 2.375(7) no Na(2) O(WC) 1_455 2.394(8) no Na(2) O(WD) 1_455 2.442(7) no Na(2) O(WE) . 2.434(7) no Na(2) O(WG) . 2.509(8) no Na(2) O(WH) . 2.337(7) no O(WJ) H(WJ1) . 0.885 no O(WJ) H(WJ2) . 1.115 no O(WG) H(WG1) . 0.663 no O(WG) H(WG2) . 0.788 no O(WH) H(WH1) . 1.001 no O(WH) H(WH2) . 0.985 no O(WI) H(WI1) . 0.943 no O(WI) H(WI2) . 0.852 no O(WA) H(WA1) . 1.014 no O(WA) H(WA2) . 0.907 no O(WB) H(WB1) . 1.184 no O(WB) H(WB2) . 0.710 no O(WC) H(WC1) . 0.944 no O(WC) H(WC2) . 0.761 no O(WD) H(WD1) . 0.936 no O(WD) H(WD2) . 0.858 no O(WE) H(WE1) . 1.043 no O(WE) H(WE2) . 0.851 no O(WF) H(WF1) . 0.977 no O(WF) H(WF2) . 0.737 no N(A1) H(A11) . 0.955 no N(A1) H(A12) . 0.959 no N(A1) H(A13) . 0.949 no N(B1) H(B11) . 0.944 no N(B1) H(B12) . 0.956 no N(B1) H(B13) . 0.951 no C(A2) H(A2) . 1.058 no C(B2) H(B2) . 0.945 no C(A3) H(A31) . 1.027 no C(A3) H(A32) . 0.994 no C(B3) H(B31) . 0.932 no C(B3) H(B32) . 0.991 no C(A4) H(A41) . 0.946 no C(A4) H(A42) . 0.942 no C(B4) H(B41) . 1.102 no C(B4) H(B42) . 0.955 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_publ_flag O(A1) C(A1) C(A2) N(A1) -32.6(9) yes O(A1) C(A1) C(A2) C(A3) 87.7(9) yes O(A2) C(A1) C(A2) N(A1) 149.6(7) yes O(A2) C(A1) C(A2) C(A3) -90.1(8) yes O(A3) C(A5) C(A4) C(A3) 137.3(8) yes O(A4) C(A5) C(A4) C(A3) -46.0(10) yes N(A1) C(A2) C(A3) C(A4) -63.3(9) yes C(A1) C(A2) C(A3) C(A4) 178.3(7) yes C(A2) C(A3) C(A4) C(A5) 176.6(7) yes O(B1) C(B1) C(B2) N(B1) -15.0(10) yes O(B1) C(B1) C(B2) C(B3) 107.5(9) yes O(B2) C(B1) C(B2) N(B1) 168.2(7) yes O(B2) C(B1) C(B2) C(B3) -69.4(9) yes O(B3) C(B5) C(B4) C(B3) 133.7(8) yes O(B4) C(B5) C(B4) C(B3) -45.0(10) yes N(B1) C(B2) C(B3) C(B4) -65.7(8) yes C(B1) C(B2) C(B3) C(B4) 173.3(6) yes C(B2) C(B3) C(B4) C(B5) -174.8(7) yes