#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008273.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_2008273 loop_ _publ_author_name 'Strukan, Neven' 'Cindri\'c, Marina' 'Kamenar, Boris' _publ_section_title ; Ca~2~(H~3~ O)~2~[V~10~O~28~]^.^16H~2~O ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 291 _journal_page_last 293 _journal_paper_doi 10.1107/S0108270198013468 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac 'Ca2 (H3 O1)2 [V10 O28], 16H2 O1' _chemical_formula_moiety '(Ca 2+)2, (H3O +)2, (V10 O28 6-), 16(H2 O)' _chemical_formula_structural '(Ca)2 (H3O)2 (V10 O28) 16(H2 O)' _chemical_formula_sum 'Ca2 H38 O46 V10' _chemical_formula_weight 1363.848 _chemical_name_systematic ; calcium hydronium decavanadate hexadecahydrate ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.996(4) _cell_angle_beta 102.938(4) _cell_angle_gamma 110.121(4) _cell_formula_units_Z 1 _cell_length_a 9.7172(6) _cell_length_b 10.2638(5) _cell_length_c 10.5991(4) _cell_measurement_reflns_used 35 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 18.0 _cell_measurement_theta_min 11.4 _cell_volume 963.96(9) _computing_cell_refinement STADI4 _computing_data_collection 'STADI4 (Stoe & Cie, 1996a)' _computing_data_reduction 'X-RED (Stoe & Cie, 1996b)' _computing_molecular_graphics 'EUCLID (Spek, 1982) and ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997b)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Philips PW1100 diffractometer updated by Stoe' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.034 _diffrn_reflns_av_sigmaI/netI 0.0301 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 5861 _diffrn_reflns_theta_max 30.04 _diffrn_reflns_theta_min 2.52 _diffrn_standards_decay_% 2.3 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.708 _exptl_absorpt_correction_type none _exptl_crystal_colour orange _exptl_crystal_density_diffrn 2.35 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 676 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.35 _refine_diff_density_max 0.577 _refine_diff_density_min -0.587 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 262 _refine_ls_number_reflns 5585 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.006 _refine_ls_R_factor_all 0.048 _refine_ls_R_factor_gt 0.030 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.3079P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.081 _reflns_number_gt 4302 _reflns_number_total 5585 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ka1295.cif _cod_data_source_block ka1295 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.3079P] where P = (Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.3079P] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 963.92(9) _cod_original_formula_sum 'H38 O46 Ca2 V10' _cod_database_code 2008273 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol V1 0.84763(4) -0.27091(4) 0.40686(3) 0.01982(8) Uani d . 1 . . V V2 1.01784(4) -0.04025(4) 0.25285(3) 0.01822(8) Uani d . 1 . . V V3 1.02336(4) 0.26092(4) 0.29384(4) 0.02200(8) Uani d . 1 . . V V4 0.68579(4) -0.19824(4) 0.60353(4) 0.02147(8) Uani d . 1 . . V V5 0.84545(4) 0.03551(3) 0.44780(3) 0.01577(7) Uani d . 1 . . V O1 1.07376(15) 0.09918(14) 0.43186(13) 0.0170(3) Uani d . 1 . . O O2 0.94047(16) 0.15858(15) 0.60257(14) 0.0184(3) Uani d . 1 . . O O3 0.82781(15) -0.10452(15) 0.31784(13) 0.0180(3) Uani d . 1 . . O O4 1.22401(17) 0.30403(16) 0.29391(15) 0.0238(3) Uani d . 1 . . O O5 0.92378(18) -0.35687(15) 0.54144(15) 0.0234(3) Uani d . 1 . . O O6 0.66899(17) -0.29985(16) 0.45206(15) 0.0232(3) Uani d . 1 . . O O7 0.96603(17) 0.10238(16) 0.18072(14) 0.0220(3) Uani d . 1 . . O O8 1.21929(16) 0.04428(16) 0.26740(14) 0.0215(3) Uani d . 1 . . O O9 0.82444(16) 0.15750(15) 0.34517(14) 0.0215(3) Uani d . 1 . . O O10 0.67591(16) -0.04396(16) 0.48191(15) 0.0216(3) Uani d . 1 . . O O11 0.9717(2) 0.36607(19) 0.19932(18) 0.0352(4) Uani d . 1 . . O O12 0.51587(18) -0.25208(19) 0.62120(17) 0.0322(4) Uani d . 1 . . O O13 0.7995(2) -0.38356(18) 0.28505(17) 0.0323(4) Uani d . 1 . . O O14 0.96441(18) -0.15449(17) 0.13019(15) 0.0275(3) Uani d . 1 . . O Ca 0.66038(5) 0.26588(5) -0.08695(4) 0.02440(10) Uani d . 1 . . Ca OH3O 0.7869(2) -0.6424(2) 0.5522(2) 0.0455(5) Uani d . 1 . . O H1 0.8449 -0.5444 0.5569 0.068 Uiso d . 1 . . H H2 0.6972 -0.6668 0.4815 0.068 Uiso d . 1 . . H H3 0.8485 -0.7042 0.5651 0.068 Uiso d . 1 . . H OW1 0.6122(2) 0.13482(19) -0.29802(17) 0.0340(4) Uani d . 1 . . O H11 0.5254 0.0999 -0.3534 0.051 Uiso d . 1 . . H H12 0.6311 0.0651 -0.3059 0.051 Uiso d . 1 . . H OW2 0.74576(18) 0.07273(17) -0.03426(15) 0.0270(3) Uani d . 1 . . O H21 0.8269 0.0810 0.0288 0.041 Uiso d . 1 . . H H22 0.7613 0.0219 -0.1001 0.041 Uiso d . 1 . . H OW3 0.5977(2) 0.41033(19) -0.26022(19) 0.0385(4) Uani d . 1 . . O H31 0.6443 0.4999 -0.2720 0.058 Uiso d . 1 . . H H32 0.5150 0.3752 -0.3108 0.058 Uiso d . 1 . . H OW4 0.9048(2) 0.36157(19) -0.1280(2) 0.0407(5) Uani d . 1 . . O H41 0.9570 0.4475 -0.1423 0.061 Uiso d . 1 . . H H42 0.9617 0.3027 -0.1237 0.061 Uiso d . 1 . . H OW5 0.4032(2) 0.1410(2) -0.11776(19) 0.0445(5) Uani d . 1 . . O H51 0.3664 0.0582 -0.0741 0.067 Uiso d . 1 . . H H52 0.3411 0.1316 -0.1867 0.067 Uiso d . 1 . . H OW6 0.6098(2) 0.2082(3) 0.12881(19) 0.0467(5) Uani d . 1 . . O H61 0.6672 0.1782 0.2041 0.070 Uiso d . 1 . . H H62 0.6268 0.2961 0.1143 0.070 Uiso d . 1 . . H OW7 0.7158(3) 0.4828(2) 0.0254(2) 0.0603(7) Uani d . 1 . . O H71 0.7200 0.5578 -0.0077 0.090 Uiso d . 1 . . H H72 0.7323 0.5079 0.1121 0.090 Uiso d . 1 . . H OW8 1.3361(3) 0.2903(3) 0.0749(2) 0.0651(7) Uani d . 1 . . O H81 1.2655 0.2614 0.1235 0.098 Uiso d . 1 . . H H82 1.3404 0.2440 -0.0018 0.098 Uiso d . 1 . . H 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 V1 0.02098(17) 0.01641(16) 0.01853(16) 0.00422(13) 0.00149(13) -0.00164(12) V2 0.01767(16) 0.02201(17) 0.01384(15) 0.00679(13) 0.00185(12) -0.00056(12) V3 0.02192(17) 0.02123(17) 0.02221(17) 0.00819(14) 0.00307(14) 0.00702(13) V4 0.01582(16) 0.02401(18) 0.02180(17) 0.00429(13) 0.00336(13) 0.00302(13) V5 0.01408(15) 0.01760(16) 0.01480(15) 0.00663(12) 0.00013(12) 0.00083(12) O1 0.0172(6) 0.0186(7) 0.0148(6) 0.0068(5) 0.0020(5) 0.0018(5) O2 0.0189(7) 0.0186(7) 0.0177(7) 0.0081(5) 0.0018(5) 0.0000(5) O3 0.0149(6) 0.0215(7) 0.0148(6) 0.0054(5) -0.0003(5) -0.0009(5) O4 0.0222(7) 0.0239(8) 0.0234(7) 0.0060(6) 0.0050(6) 0.0068(6) O5 0.0271(8) 0.0174(7) 0.0253(8) 0.0083(6) 0.0047(6) 0.0031(6) O6 0.0189(7) 0.0230(7) 0.0218(7) 0.0021(6) 0.0014(6) -0.0001(6) O7 0.0221(7) 0.0267(8) 0.0162(7) 0.0093(6) 0.0015(6) 0.0033(6) O8 0.0178(7) 0.0272(8) 0.0183(7) 0.0077(6) 0.0027(5) 0.0008(6) O9 0.0215(7) 0.0237(7) 0.0203(7) 0.0110(6) 0.0020(6) 0.0054(6) O10 0.0152(6) 0.0270(8) 0.0214(7) 0.0073(6) 0.0021(5) 0.0018(6) O11 0.0378(10) 0.0341(9) 0.0378(10) 0.0181(8) 0.0083(8) 0.0173(8) O12 0.0190(7) 0.0413(10) 0.0319(9) 0.0052(7) 0.0057(7) 0.0027(7) O13 0.0356(9) 0.0259(8) 0.0285(9) 0.0055(7) 0.0022(7) -0.0086(7) O14 0.0279(8) 0.0319(9) 0.0205(7) 0.0095(7) 0.0028(6) -0.0050(6) Ca 0.0213(2) 0.0271(2) 0.0229(2) 0.00828(17) 0.00202(16) 0.00073(16) OH3O 0.0385(11) 0.0352(10) 0.0600(13) 0.0127(8) 0.0067(10) -0.0001(9) OW1 0.0347(9) 0.0363(9) 0.0295(9) 0.0198(8) -0.0068(7) -0.0086(7) OW2 0.0254(8) 0.0344(9) 0.0223(8) 0.0134(7) 0.0030(6) 0.0028(6) OW3 0.0368(10) 0.0293(9) 0.0385(10) 0.0091(8) -0.0085(8) 0.0028(8) OW4 0.0273(9) 0.0270(9) 0.0680(14) 0.0070(7) 0.0161(9) 0.0101(9) OW5 0.0241(9) 0.0608(13) 0.0305(9) 0.0005(9) -0.0060(7) 0.0132(9) OW6 0.0430(11) 0.0781(16) 0.0273(9) 0.0315(11) 0.0089(8) 0.0121(10) OW7 0.103(2) 0.0447(12) 0.0334(11) 0.0348(13) 0.0029(12) -0.0073(9) OW8 0.090(2) 0.0884(19) 0.0415(13) 0.0551(17) 0.0273(13) 0.0154(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.2262 0.3064 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 1 -4 -5 1 1 -1 4 -3 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 O13 V1 O5 . . 102.84(8) O13 V1 O6 . . 102.83(8) O5 V1 O6 . . 95.41(7) O13 V1 O3 . . 101.19(8) O5 V1 O3 . . 153.69(7) O6 V1 O3 . . 89.54(7) O13 V1 O2 . 2_756 100.32(8) O5 V1 O2 . 2_756 89.15(7) O6 V1 O2 . 2_756 154.74(7) O3 V1 O2 . 2_756 76.10(6) O13 V1 O1 . 2_756 175.17(8) O5 V1 O1 . 2_756 80.17(6) O6 V1 O1 . 2_756 80.50(6) O3 V1 O1 . 2_756 75.19(5) O2 V1 O1 2_756 2_756 75.82(5) O14 V2 O8 . . 103.82(8) O14 V2 O7 . . 102.52(8) O8 V2 O7 . . 95.49(7) O14 V2 O3 . . 98.54(7) O8 V2 O3 . . 155.28(6) O7 V2 O3 . . 89.77(6) O14 V2 O2 . 2_756 99.49(7) O8 V2 O2 . 2_756 90.20(6) O7 V2 O2 . 2_756 155.20(7) O3 V2 O2 . 2_756 75.70(6) O14 V2 O1 . . 173.63(7) O8 V2 O1 . . 81.15(6) O7 V2 O1 . . 80.73(6) O3 V2 O1 . . 75.87(5) O2 V2 O1 2_756 . 76.31(5) O11 V3 O4 . . 103.95(9) O11 V3 O7 . . 101.77(9) O4 V3 O7 . . 91.79(7) O11 V3 O5 . 2_756 102.52(9) O4 V3 O5 . 2_756 91.03(7) O7 V3 O5 . 2_756 154.08(7) O11 V3 O9 . . 99.75(8) O4 V3 O9 . . 156.29(6) O7 V3 O9 . . 83.77(7) O5 V3 O9 2_756 . 83.35(7) O11 V3 O1 . . 174.39(8) O4 V3 O1 . . 81.64(6) O7 V3 O1 . . 77.37(6) O5 V3 O1 2_756 . 77.56(6) O9 V3 O1 . . 74.66(5) O12 V4 O4 . 2_756 104.34(8) O12 V4 O6 . . 102.87(8) O4 V4 O6 2_756 . 92.49(7) O12 V4 O8 . 2_756 101.27(8) O4 V4 O8 2_756 2_756 90.74(7) O6 V4 O8 . 2_756 154.01(7) O12 V4 O10 . . 99.58(8) O4 V4 O10 2_756 . 156.01(7) O6 V4 O10 . . 83.90(7) O8 V4 O10 2_756 . 82.75(6) O12 V4 O1 . 2_756 173.65(8) O4 V4 O1 2_756 2_756 81.80(6) O6 V4 O1 . 2_756 78.22(6) O8 V4 O1 2_756 2_756 76.74(6) O10 V4 O1 . 2_756 74.25(5) O10 V5 O9 . . 106.46(7) O10 V5 O2 . . 98.06(7) O9 V5 O2 . . 97.10(7) O10 V5 O3 . . 97.06(7) O9 V5 O3 . . 97.00(7) O2 V5 O3 . . 155.46(6) O10 V5 O1 . 2_756 87.76(6) O9 V5 O1 . 2_756 165.76(7) O2 V5 O1 . 2_756 81.21(6) O3 V5 O1 . 2_756 80.19(6) O10 V5 O1 . . 166.23(7) O9 V5 O1 . . 87.27(6) O2 V5 O1 . . 80.90(6) O3 V5 O1 . . 79.83(6) O1 V5 O1 2_756 . 78.49(6) V5 O1 V5 2_756 . 101.51(6) V5 O1 V2 2_756 . 93.07(5) V5 O1 V2 . . 93.82(5) V5 O1 V1 2_756 2_756 93.47(5) V5 O1 V1 . 2_756 92.63(5) V2 O1 V1 . 2_756 169.73(7) V5 O1 V3 2_756 . 170.85(7) V5 O1 V3 . . 87.64(5) V2 O1 V3 . . 86.12(5) V1 O1 V3 2_756 . 86.17(5) V5 O1 V4 2_756 2_756 87.83(5) V5 O1 V4 . 2_756 170.56(7) V2 O1 V4 . 2_756 86.96(5) V1 O1 V4 2_756 2_756 85.39(5) V3 O1 V4 . 2_756 83.03(5) V5 O2 V1 . 2_756 108.14(7) V5 O2 V2 . 2_756 106.58(7) V1 O2 V2 2_756 2_756 100.21(6) V5 O3 V1 . . 108.35(7) V5 O3 V2 . . 107.69(7) V1 O3 V2 . . 100.61(6) V4 O4 V3 2_756 . 113.53(8) V1 O5 V3 . 2_756 115.05(8) V1 O6 V4 . . 114.70(8) V2 O7 V3 . . 114.68(8) V2 O8 V4 . 2_756 114.07(8) V5 O9 V3 . . 110.43(7) V5 O10 V4 . . 110.16(7) H1 OH3O H2 . . 110.4 H1 OH3O H3 . . 114.6 H2 OH3O H3 . . 119.4 H11 OW1 H12 . . 92.1 H21 OW2 H22 . . 100.6 H31 OW3 H32 . . 112.9 H41 OW4 H42 . . 111.6 H51 OW5 H52 . . 106.5 H61 OW6 H62 . . 123.4 H71 OW7 H72 . . 102.0 H81 OW8 H82 . . 128.2 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 V1 O13 . 1.6063(16) y V1 O5 . 1.8267(15) y V1 O6 . 1.8299(16) y V1 O3 . 1.9971(15) y V1 O2 2_756 2.0095(15) y V1 O1 2_756 2.2587(14) y V2 O14 . 1.6167(16) y V2 O8 . 1.8179(15) y V2 O7 . 1.8209(15) y V2 O3 . 2.0127(15) y V2 O2 2_756 2.0119(14) y V2 O1 . 2.2242(14) y V3 O11 . 1.6026(17) y V3 O4 . 1.8448(16) y V3 O7 . 1.8637(16) y V3 O5 2_756 1.8795(16) y V3 O9 . 2.0538(15) y V3 O1 . 2.3182(14) y V4 O12 . 1.6055(16) y V4 O4 2_756 1.8321(16) y V4 O6 . 1.8593(16) y V4 O8 2_756 1.9110(15) y V4 O10 . 2.0561(16) y V4 O1 2_756 2.3219(14) y V5 O10 . 1.6889(15) y V5 O9 . 1.6937(15) y V5 O2 . 1.9128(14) y V5 O3 . 1.9280(14) y V5 O1 2_756 2.1100(14) y V5 O1 . 2.1326(14) y OH3O H1 . 0.964 ? OH3O H2 . 0.971 ? OH3O H3 . 1.001 ? OW1 H11 . 0.869 ? OW1 H12 . 0.806 ? OW2 H21 . 0.891 ? OW2 H22 . 0.940 ? OW3 H31 . 0.897 ? OW3 H32 . 0.819 ? OW4 H41 . 0.886 ? OW4 H42 . 0.944 ? OW5 H51 . 0.964 ? OW5 H52 . 0.818 ? OW6 H61 . 0.981 ? OW6 H62 . 0.879 ? OW7 H71 . 0.838 ? OW7 H72 . 0.917 ? OW8 H81 . 0.918 ? OW8 H82 . 0.958 ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag Ca OW5 2.3291(19) y Ca OW7 2.357(2) y Ca OW4 2.3774(19) y Ca OW2 2.4195(17) y Ca OW3 2.4621(18) y Ca OW1 2.4762(18) y Ca OW6 2.475(2) y 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 OH3O H1 O5 . 0.964 1.833 2.785(3) 168.9 y OH3O H2 O12 2_646 0.971 1.993 2.932(3) 162.3 y OH3O H3 O2 1_545 1.001 1.910 2.902(2) 170.5 y OW1 H11 O10 2_655 0.869 2.011 2.875(2) 172.7 y OW1 H12 O8 2_755 0.806 2.097 2.828(2) 150.8 y OW2 H21 O7 . 0.891 1.814 2.690(2) 167.1 y OW2 H22 O8 2_755 0.940 1.970 2.885(2) 163.9 y OW3 H31 O4 2_765 0.897 2.026 2.917(2) 172.1 y OW3 H32 O6 2_655 0.819 1.971 2.785(2) 171.9 y OW4 H41 O11 2_765 0.886 1.945 2.815(3) 167.0 y OW4 H42 O14 2_755 0.944 1.899 2.829(2) 167.8 y OW5 H51 OW2 2_655 0.964 1.966 2.892(2) 160.3 y OW5 H52 O3 2_655 0.818 1.835 2.639(2) 167.2 y OW6 H61 O9 . 0.981 1.953 2.913(2) 165.4 y OW6 H62 OW7 . 0.879 2.129 2.952(3) 155.5 y OW7 H71 OW8 2_765 0.838 1.909 2.715(3) 161.1 y OW7 H72 O13 1_565 0.917 1.998 2.889(3) 163.4 y OW8 H81 O4 . 0.918 2.016 2.799(3) 142.3 y OW8 H82 OW5 1_655 0.958 1.944 2.868(3) 161.4 y