#------------------------------------------------------------------------------ #$Date: 2023-09-18 14:42:39 +0300 (Mon, 18 Sep 2023) $ #$Revision: 286386 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312297.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_2312297 loop_ _publ_author_name 'Khouchen, Malak' 'Klar, Paul Benjamin' 'Chintakindi, Hrushikesh' 'Suresh, Ashwin' 'Palatinus, Lukas' _publ_section_title ; Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data ; _journal_coeditor_code PL5027 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section A Foundations and Advances' _journal_page_first 427 _journal_page_last 439 _journal_paper_doi 10.1107/S2053273323005053 _journal_volume 79 _journal_year 2023 _chemical_absolute_configuration unk _chemical_formula_sum 'Al2 H4 Na2 O12 Si3' _chemical_formula_weight 380.2 _chemical_name_common natrolite _space_group_IT_number 43 _space_group_name_Hall 'F 2 -2d' _space_group_name_H-M_alt 'F d d 2' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.2872(11) _cell_length_b 18.6660(14) _cell_length_c 6.6222(3) _cell_measurement_reflns_used 5213 _cell_measurement_temperature 293 _cell_measurement_theta_max 1.15 _cell_measurement_theta_min 0.11 _cell_volume 2260.5(2) _computing_cell_refinement PETS2 _computing_data_collection 'self-written scripts, OLYMPUS iTEM' _computing_data_reduction PETS2 _computing_molecular_graphics 'VESTA 3' _computing_structure_refinement Jana2020 _diffrn_ambient_temperature 293 _diffrn_detector 'Olympus SIS Veleta' _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device 'TEM FEI Tecnai G2 20' _diffrn_measurement_method 'continuous-rotation 3D ED' _diffrn_measurement_specimen_support 'holey carbon grid' _diffrn_radiation_probe electron _diffrn_radiation_source 'Lab6 cathode' _diffrn_radiation_type 'electrons 200 keV' _diffrn_radiation_wavelength 0.0251 _diffrn_reflns_av_R_equivalents 0.1979 _diffrn_reflns_av_unetI/netI 0.1045 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 5213 _diffrn_reflns_theta_full 1.15 _diffrn_reflns_theta_max 1.15 _diffrn_reflns_theta_min 0.11 _exptl_crystal_density_diffrn 2.2345 _exptl_crystal_description 'irregular shape' _exptl_crystal_F_000 517.84 _refine_diff_density_max 0.29 _refine_diff_density_min -0.29 _refine_ls_extinction_coef 0.099(17) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2017/1 (Sheldrick, 2015)' _refine_ls_goodness_of_fit_gt 3.0687 _refine_ls_goodness_of_fit_ref 2.9272 _refine_ls_hydrogen_treatment refall _refine_ls_number_constraints 13 _refine_ls_number_parameters 93 _refine_ls_number_reflns 1289 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1688 _refine_ls_R_factor_gt 0.1337 _refine_ls_shift/su_max 2.9809 _refine_ls_shift/su_mean 0.6279 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.2251 _refine_ls_wR_factor_ref 0.2642 _reflns_number_gt 876 _reflns_number_total 1289 _reflns_threshold_expression I>3\s(I) _cod_data_source_file pl5027.cif _cod_data_source_block natrolite_model1 _cod_original_sg_symbol_Hall 'F -2xuvw;-2yuvw;2z' _cod_database_code 2312297 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0 0 0 Uani 0.0218(13) 8 1 d . . . Si2 Si 0.09670(16) 0.03891(18) -0.3721(11) Uani 0.0197(8) 16 1 d . . . Al1 Al -0.03799(17) 0.09429(19) 0.3857(12) Uani 0.0212(10) 16 1 d . . . Na1 Na -0.2205(3) 0.0310(3) 0.3799(16) Uani 0.0331(15) 16 1 d . . . O1 O 0.0683(3) 0.0226(3) -0.1437(14) Uani 0.0262(15) 16 1 d . . . O2 O -0.0222(3) 0.0681(3) 0.1344(17) Uani 0.0310(17) 16 1 d . . . O3 O -0.0691(3) 0.1817(2) 0.3883(15) Uani 0.0214(14) 16 1 d . . . O4 O -0.0993(2) 0.0363(3) 0.5011(16) Uani 0.0252(15) 16 1 d . . . O5 O 0.0450(2) 0.0958(3) 0.5257(15) Uani 0.0280(16) 16 1 d . . . O6 O -0.3065(4) 0.0589(5) 0.636(2) Uani 0.045(2) 16 1 d . . . H1 H -0.293(2) 0.042(3) 0.504(4) Uani 0.0544 16 1 d . . . H2 H -0.2680(19) 0.091(2) 0.673(7) Uani 0.0544 16 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Si1 Si 0.0088(16) 0.046(3) 0.011(2) -0.0005(14) 0 0 Si2 Si 0.0108(12) 0.0323(16) 0.0161(14) -0.0026(9) -0.0005(14) -0.0000(16) Al1 Al 0.0096(11) 0.0316(18) 0.022(2) 0.0038(10) 0.0042(18) 0.0044(18) Na1 Na 0.0217(18) 0.052(3) 0.025(3) 0.0005(14) -0.005(3) -0.001(3) O1 O 0.022(2) 0.045(3) 0.012(3) -0.0035(18) 0.006(2) 0.002(2) O2 O 0.022(2) 0.053(3) 0.018(3) -0.001(2) 0.003(3) -0.007(3) O3 O 0.0155(19) 0.023(2) 0.026(3) 0.0022(13) -0.004(3) 0.002(2) O4 O 0.0046(16) 0.043(3) 0.028(3) -0.0021(14) -0.001(2) 0.007(3) O5 O 0.0087(19) 0.057(3) 0.018(3) 0.0030(19) -0.002(2) 0.002(3) O6 O 0.033(3) 0.077(5) 0.026(4) 0.008(3) 0.001(4) 0.002(4) H1 H 0.03969 0.092366 0.031226 0.009857 0.001785 0.002332 H2 H 0.03969 0.092366 0.031226 0.009857 0.001785 0.002332 loop_ _atom_type_symbol _atom_type_scat_source Al International_Tables_Vol_C H International_Tables_Vol_C Na International_Tables_Vol_C O International_Tables_Vol_C Si International_Tables_Vol_C 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 O1 Si1 O1 . . 2_555 108.4(4) O1 Si1 O2 . . . 108.3(3) O1 Si1 O2 . . 2_555 109.6(3) O1 Si1 O2 2_555 . . 109.6(3) O1 Si1 O2 2_555 . 2_555 108.3(3) O2 Si1 O2 . . 2_555 112.6(5) Al1 Si2 Al1 1_554 . 3_554 108.65(18) Al1 Si2 Na1 1_554 . 2_554 116.5(3) Al1 Si2 Na1 1_554 . 3_554 54.48(16) Al1 Si2 O1 1_554 . . 106.8(3) Al1 Si2 O3 1_554 . 3_554 130.9(4) Al1 Si2 O4 1_554 . 2_554 92.5(3) Al1 Si2 O5 1_554 . 1_554 23.1(2) Al1 Si2 Na1 3_554 . 2_554 78.64(17) Al1 Si2 Na1 3_554 . 3_554 64.11(12) Al1 Si2 O1 3_554 . . 109.9(4) Al1 Si2 O3 3_554 . 3_554 26.37(19) Al1 Si2 O4 3_554 . 2_554 127.2(3) Al1 Si2 O5 3_554 . 1_554 86.6(3) Na1 Si2 Na1 2_554 . 3_554 130.6(2) Na1 Si2 O1 2_554 . . 130.5(3) Na1 Si2 O3 2_554 . 3_554 58.3(3) Na1 Si2 O4 2_554 . 2_554 48.9(2) Na1 Si2 O5 2_554 . 1_554 119.8(5) Na1 Si2 O1 3_554 . . 93.6(3) Na1 Si2 O3 3_554 . 3_554 90.4(2) Na1 Si2 O4 3_554 . 2_554 144.8(4) Na1 Si2 O5 3_554 . 1_554 33.1(3) O1 Si2 O3 . . 3_554 108.9(6) O1 Si2 O4 . . 2_554 109.0(4) O1 Si2 O5 . . 1_554 109.5(4) O3 Si2 O4 3_554 . 2_554 106.4(4) O3 Si2 O5 3_554 . 1_554 110.9(4) O4 Si2 O5 2_554 . 1_554 112.1(6) Si2 Al1 Si2 1_556 . 11_455 142.8(3) Si2 Al1 Na1 1_556 . . 129.8(2) Si2 Al1 Na1 1_556 . 3_555 70.43(18) Si2 Al1 Na1 1_556 . 12_454 119.44(15) Si2 Al1 O2 1_556 . . 105.4(3) Si2 Al1 O3 1_556 . . 124.6(4) Si2 Al1 O4 1_556 . . 94.4(3) Si2 Al1 O5 1_556 . . 20.4(2) Si2 Al1 Na1 11_455 . . 65.45(12) Si2 Al1 Na1 11_455 . 3_555 75.24(17) Si2 Al1 Na1 11_455 . 12_454 51.28(14) Si2 Al1 O2 11_455 . . 107.3(4) Si2 Al1 O3 11_455 . . 24.86(19) Si2 Al1 O4 11_455 . . 90.4(2) Si2 Al1 O5 11_455 . . 126.2(3) Na1 Al1 Na1 . . 3_555 129.3(2) Na1 Al1 Na1 . . 12_454 109.44(17) Na1 Al1 O2 . . . 92.9(3) Na1 Al1 O3 . . . 90.3(2) Na1 Al1 O4 . . . 35.7(3) Na1 Al1 O5 . . . 144.6(4) Na1 Al1 Na1 3_555 . 12_454 62.3(2) Na1 Al1 O2 3_555 . . 129.7(3) Na1 Al1 O3 3_555 . . 54.2(3) Na1 Al1 O4 3_555 . . 119.8(5) Na1 Al1 O5 3_555 . . 51.3(3) Na1 Al1 O2 12_454 . . 80.2(3) Na1 Al1 O3 12_454 . . 33.8(3) Na1 Al1 O4 12_454 . . 141.1(2) Na1 Al1 O5 12_454 . . 100.3(3) O2 Al1 O3 . . . 109.0(5) O2 Al1 O4 . . . 110.4(4) O2 Al1 O5 . . . 111.0(4) O3 Al1 O4 . . . 111.8(4) O3 Al1 O5 . . . 105.1(4) O4 Al1 O5 . . . 109.4(5) Si2 Na1 Si2 2_556 . 11_455 98.47(19) Si2 Na1 Al1 2_556 . . 56.22(15) Si2 Na1 Al1 2_556 . 11_454 152.8(2) Si2 Na1 Al1 2_556 . 16_445 50.09(13) Si2 Na1 Na1 2_556 . 10_454 124.3(2) Si2 Na1 Na1 2_556 . 10_455 66.6(2) Si2 Na1 O3 2_556 . 11_454 169.7(4) Si2 Na1 O3 2_556 . 16_445 32.02(16) Si2 Na1 O4 2_556 . . 31.5(2) Si2 Na1 O5 2_556 . 11_454 117.9(3) Si2 Na1 O6 2_556 . . 101.5(4) Si2 Na1 O6 2_556 . 10_454 84.9(3) Si2 Na1 H1 2_556 . . 113.4(13) Si2 Na1 H2 2_556 . . 92.0(10) Si2 Na1 H2 2_556 . 10_454 88.3(9) Si2 Na1 Al1 11_455 . . 50.43(10) Si2 Na1 Al1 11_455 . 11_454 55.10(15) Si2 Na1 Al1 11_455 . 16_445 146.3(3) Si2 Na1 Na1 11_455 . 10_454 113.2(3) Si2 Na1 Na1 11_455 . 10_455 113.6(3) Si2 Na1 O3 11_455 . 11_454 89.1(2) Si2 Na1 O3 11_455 . 16_445 124.8(3) Si2 Na1 O4 11_455 . . 68.85(19) Si2 Na1 O5 11_455 . 11_454 20.8(2) Si2 Na1 O6 11_455 . . 91.3(3) Si2 Na1 O6 11_455 . 10_454 126.1(4) Si2 Na1 H1 11_455 . . 99.5(17) Si2 Na1 H2 11_455 . . 71.7(10) Si2 Na1 H2 11_455 . 10_454 145.9(10) Al1 Na1 Al1 . . 11_454 97.51(19) Al1 Na1 Al1 . . 16_445 104.93(18) Al1 Na1 Na1 . . 10_454 113.1(3) Al1 Na1 Na1 . . 10_455 111.9(3) Al1 Na1 O3 . . 11_454 126.3(3) Al1 Na1 O3 . . 16_445 88.2(2) Al1 Na1 O4 . . . 25.4(2) Al1 Na1 O5 . . 11_454 64.87(17) Al1 Na1 O6 . . . 122.9(4) Al1 Na1 O6 . . 10_454 92.7(3) Al1 Na1 H1 . . . 138.1(15) Al1 Na1 H2 . . . 100.1(9) Al1 Na1 H2 . . 10_454 111.4(8) Al1 Na1 Al1 11_454 . 16_445 157.1(2) Al1 Na1 Na1 11_454 . 10_454 69.4(2) Al1 Na1 Na1 11_454 . 10_455 126.3(2) Al1 Na1 O3 11_454 . 11_454 33.96(16) Al1 Na1 O3 11_454 . 16_445 169.4(4) Al1 Na1 O4 11_454 . . 121.4(3) Al1 Na1 O5 11_454 . 11_454 35.03(19) Al1 Na1 O6 11_454 . . 86.7(3) Al1 Na1 O6 11_454 . 10_454 105.0(5) Al1 Na1 H1 11_454 . . 80.5(15) Al1 Na1 H2 11_454 . . 85.6(10) Al1 Na1 H2 11_454 . 10_454 110.1(10) Al1 Na1 Na1 16_445 . 10_454 97.1(2) Al1 Na1 Na1 16_445 . 10_455 48.27(17) Al1 Na1 O3 16_445 . 11_454 123.8(2) Al1 Na1 O3 16_445 . 16_445 21.49(17) Al1 Na1 O4 16_445 . . 81.5(2) Al1 Na1 O5 16_445 . 11_454 167.1(4) Al1 Na1 O6 16_445 . . 84.9(3) Al1 Na1 O6 16_445 . 10_454 69.8(3) Al1 Na1 H1 16_445 . . 85.8(17) Al1 Na1 H2 16_445 . . 94.8(10) Al1 Na1 H2 16_445 . 10_454 57.3(9) Na1 Na1 Na1 10_454 . 10_455 128.9(2) Na1 Na1 O3 10_454 . 11_454 45.6(2) Na1 Na1 O3 10_454 . 16_445 116.6(3) Na1 Na1 O4 10_454 . . 126.7(4) Na1 Na1 O5 10_454 . 11_454 94.4(4) Na1 Na1 O6 10_454 . . 121.3(3) Na1 Na1 O6 10_454 . 10_454 39.3(3) Na1 Na1 H1 10_454 . . 105.3(12) Na1 Na1 H2 10_454 . . 140.2(9) Na1 Na1 H2 10_454 . 10_454 40.9(9) Na1 Na1 O3 10_455 . 11_454 116.8(3) Na1 Na1 O3 10_455 . 16_445 43.1(2) Na1 Na1 O4 10_455 . . 89.0(4) Na1 Na1 O5 10_455 . 11_454 126.3(4) Na1 Na1 O6 10_455 . . 39.5(3) Na1 Na1 O6 10_455 . 10_454 116.8(4) Na1 Na1 H1 10_455 . . 47.5(13) Na1 Na1 H2 10_455 . . 46.7(10) Na1 Na1 H2 10_455 . 10_454 99.9(9) O3 Na1 O3 11_454 . 16_445 144.1(3) O3 Na1 O4 11_454 . . 151.7(4) O3 Na1 O5 11_454 . 11_454 68.8(3) O3 Na1 O6 11_454 . . 85.3(4) O3 Na1 O6 11_454 . 10_454 84.9(4) O3 Na1 H1 11_454 . . 71.9(12) O3 Na1 H2 11_454 . . 97.1(10) O3 Na1 H2 11_454 . 10_454 81.6(9) O3 Na1 O4 16_445 . . 63.2(3) O3 Na1 O5 16_445 . 11_454 145.6(4) O3 Na1 O6 16_445 . . 82.6(4) O3 Na1 O6 16_445 . 10_454 83.6(4) O3 Na1 H1 16_445 . . 89.3(15) O3 Na1 H2 16_445 . . 84.6(10) O3 Na1 H2 16_445 . 10_454 75.7(9) O4 Na1 O5 . . 11_454 87.0(3) O4 Na1 O6 . . . 111.7(5) O4 Na1 O6 . . 10_454 93.8(3) O4 Na1 H1 . . . 127.5(13) O4 Na1 H2 . . . 92.6(10) O4 Na1 H2 . . 10_454 106.6(8) O5 Na1 O6 11_454 . . 94.1(4) O5 Na1 O6 11_454 . 10_454 116.9(5) O5 Na1 H1 11_454 . . 96.9(17) O5 Na1 H2 11_454 . . 80.0(10) O5 Na1 H2 11_454 . 10_454 132.5(10) O6 Na1 O6 . . 10_454 141.0(4) O6 Na1 H1 . . . 16.0(12) O6 Na1 H2 . . . 23.2(9) O6 Na1 H2 . . 10_454 120.2(9) O6 Na1 H1 10_454 . . 128.5(16) O6 Na1 H2 10_454 . . 162.2(10) O6 Na1 H2 10_454 . 10_454 20.9(9) H1 Na1 H2 . . . 38.1(16) H1 Na1 H2 . . 10_454 108.4(18) H2 Na1 H2 . . 10_454 141.8(13) Si1 O1 Si2 . . . 146.8(5) Si1 O2 Al1 . . . 141.9(5) Si2 O3 Al1 11_455 . . 128.8(3) Si2 O3 Na1 11_455 . 3_555 127.6(5) Si2 O3 Na1 11_455 . 12_454 89.7(4) Al1 O3 Na1 . . 3_555 91.8(4) Al1 O3 Na1 . . 12_454 124.7(5) Na1 O3 Na1 3_555 . 12_454 91.2(3) Si2 O4 Al1 2_556 . . 137.9(3) Si2 O4 Na1 2_556 . . 99.5(3) Al1 O4 Na1 . . . 118.9(5) Si2 O5 Al1 1_556 . . 136.5(4) Si2 O5 Na1 1_556 . 3_555 126.1(5) Al1 O5 Na1 . . 3_555 93.7(3) Na1 O6 Na1 . . 10_455 101.1(4) Na1 O6 H1 . . . 27(2) Na1 O6 H2 . . . 80(3) Na1 O6 H1 10_455 . . 110(3) Na1 O6 H2 10_455 . . 97(3) H1 O6 H2 . . . 104(4) Na1 H1 O6 . . . 137(3) Na1 H2 Na1 . . 10_455 92.4(13) Na1 H2 O6 . . . 76(3) Na1 H2 O6 10_455 . . 62(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance Si1 O1 . . 1.626(7) Si1 O1 . 2_555 1.626(7) Si1 O2 . . 1.604(8) Si1 O2 . 2_555 1.604(8) Si2 Al1 . 1_554 3.116(7) Si2 Al1 . 3_554 3.034(5) Si2 Na1 . 2_554 3.086(9) Si2 Na1 . 3_554 3.580(6) Si2 O1 . . 1.628(11) Si2 O3 . 3_554 1.636(6) Si2 O4 . 2_554 1.637(8) Si2 O5 . 1_554 1.575(8) Al1 Na1 . . 3.540(6) Al1 Na1 . 3_555 3.092(9) Al1 Na1 . 12_454 3.878(8) Al1 O2 . . 1.758(13) Al1 O3 . . 1.728(6) Al1 O4 . . 1.736(8) Al1 O5 . . 1.778(8) Na1 Na1 . 10_454 3.670(14) Na1 Na1 . 10_455 3.670(14) Na1 O3 . 11_454 2.510(11) Na1 O3 . 16_445 2.624(11) Na1 O4 . . 2.359(8) Na1 O5 . 11_454 2.418(9) Na1 O6 . . 2.371(14) Na1 O6 . 10_454 2.381(14) Na1 H1 . . 1.58(4) Na1 H2 . . 2.41(4) Na1 H2 . 10_454 2.67(4) O6 H1 . . 0.96(3) O6 H2 . . 0.96(4) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O6 H1 Na1 . . . 0.96(3) 1.58(4) 2.371(14) 137(3) O6 H2 O2 . . 11_455 0.96(4) 2.20(4) 2.892(13) 128(3) loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_site_symmetry_2 _restr_angle_atom_site_label_3 _restr_angle_site_symmetry_3 _restr_angle_target _restr_angle_target_weight_param H1 . O6 . H2 . 104.45 0.01 loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param O6 . H1 . 0.9584 0.0001 O6 . H2 . 0.9584 0.0001