#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012497.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_2012497 loop_ _publ_author_name 'Perp\'etuo, Genivaldo Julio' 'Janczak, Jan' _publ_section_title ; Melaminium acetate acetic acid solvate monohydrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o112 _journal_page_last o114 _journal_paper_doi 10.1107/S0108270101021631 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac 'C3 H7 N6 + , C2 H3 O2 - , H2 O , C2 H4 O2' _chemical_formula_moiety 'C3 H7 N6 + , C2 H3 O2 - , H2 O , C2 H4 O2' _chemical_formula_sum 'C7 H16 N6 O5' _chemical_formula_weight 264.26 _chemical_melting_point decomposition _chemical_name_common ; melaminium acetate hydrate acetic acid solvate ; _chemical_name_systematic ; 2,4,6-triamino-1,3,5-triazine-1-ium acetate monohydrate acetic acid solvate ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 92.31(3) _cell_angle_beta 95.87(3) _cell_angle_gamma 103.36(3) _cell_formula_units_Z 4 _cell_length_a 6.8590(10) _cell_length_b 12.427(2) _cell_length_c 15.307(3) _cell_measurement_reflns_used 69 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 16 _cell_measurement_theta_min 9 _cell_volume 1260.0(4) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1991)' _computing_data_reduction XSCANS _computing_molecular_graphics 'SHELXTL (Sheldrick, 1990)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .952 _diffrn_measured_fraction_theta_max .952 _diffrn_measurement_device_type 'Siemens P4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .017 _diffrn_reflns_av_sigmaI/netI .056 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 7979 _diffrn_reflns_theta_full 25.08 _diffrn_reflns_theta_max 25.08 _diffrn_reflns_theta_min 2.68 _diffrn_standards_decay_% .8 _diffrn_standards_interval_count 50 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu .118 _exptl_absorpt_correction_T_max .983 _exptl_absorpt_correction_T_min .962 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details 'face-indexed (SHELXTL; Sheldrick, 1990)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.393 _exptl_crystal_density_meas 1.39 _exptl_crystal_density_method flotation _exptl_crystal_description parallelepiped _exptl_crystal_F_000 560 _exptl_crystal_size_max .33 _exptl_crystal_size_mid .18 _exptl_crystal_size_min .15 _refine_diff_density_max .15 _refine_diff_density_min -.14 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 347 _refine_ls_number_reflns 4252 _refine_ls_number_restraints 7 _refine_ls_restrained_S_all 1.000 _refine_ls_R_factor_all .094 _refine_ls_R_factor_gt .037 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0120P)^2^+0.0133P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt .045 _refine_ls_wR_factor_ref .057 _reflns_number_gt 2141 _reflns_number_total 4252 _reflns_threshold_expression I>2\s(I) _cod_data_source_file gd1181.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2012497 _cod_database_fobs_code 2012497 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 N1 .7302(2) .73967(13) .07260(10) .0383(4) Uani d . 1 . . N C1 .7510(3) .74024(16) -.01294(13) .0390(5) Uani d . 1 . . C N2 .7618(2) .83469(12) -.05616(10) .0395(4) Uani d . 1 . . N H2 .7757 .8342 -.1114 .047 Uiso calc R 1 . . H C2 .7506(3) .92940(16) -.01208(13) .0391(5) Uani d . 1 . . C N3 .7294(2) .93343(12) .07279(10) .0399(4) Uani d . 1 . . N C3 .7167(3) .83667(16) .11264(12) .0400(5) Uani d . 1 . . C N4 .7604(2) .64910(13) -.05881(10) .0472(4) Uani d . 1 . . N H4NA .7531 .5881 -.0334 .057 Uiso calc R 1 . . H H4NB .7739 .6510 -.1140 .057 Uiso calc R 1 . . H N5 .7608(2) 1.01746(13) -.05790(11) .0517(5) Uani d . 1 . . N H5NA .7537 1.0793 -.0327 .062 Uiso calc R 1 . . H H5NB .7746 1.0132 -.1131 .062 Uiso calc R 1 . . H N6 .6870(2) .83755(13) .19614(10) .0515(5) Uani d . 1 . . N H6NA .6767 .7778 .2236 .062 Uiso calc R 1 . . H H6NB .6778 .8978 .2233 .062 Uiso calc R 1 . . H N7 .7479(2) .43301(12) .02400(9) .0363(4) Uani d . 1 . . N C4 .7303(3) .43256(15) .10949(12) .0395(5) Uani d . 1 . . C N8 .7258(2) .33975(12) .15358(10) .0420(4) Uani d . 1 . . N H8 .7183 .3415 .2093 .050 Uiso calc R 1 . . H C5 .7333(3) .24469(16) .10974(12) .0398(5) Uani d . 1 . . C N9 .7468(2) .23932(12) .02295(10) .0370(4) Uani d . 1 . . N C6 .7577(3) .33557(16) -.01601(12) .0376(5) Uani d . 1 . . C N10 .7144(3) .52247(13) .15485(10) .0538(5) Uani d . 1 . . N H10N .7153 .5827 .1289 .065 Uiso calc R 1 . . H H11N .7031 .5207 .2102 .065 Uiso calc R 1 . . H N11 .7217(2) .15435(13) .15410(10) .0469(5) Uani d . 1 . . N H12N .7229 .0924 .1272 .056 Uiso calc R 1 . . H H13N .7131 .1577 .2098 .056 Uiso calc R 1 . . H N12 .7821(2) .33424(13) -.10091(9) .0486(5) Uani d . 1 . . N H14N .7901 .2739 -.1283 .058 Uiso calc R 1 . . H H15N .7898 .3937 -.1285 .058 Uiso calc R 1 . . H O11 .2293(2) .14468(11) .23549(9) .0601(4) Uani d . 1 . . O O12 .2431(3) .32386(12) .23777(10) .0740(5) Uani d . 1 . . O C12 .2128(4) .23704(18) .37108(13) .0604(6) Uani d . 1 . . C H12A .2037 .3094 .3920 .091 Uiso calc R 1 . . H H12B .3307 .2197 .4009 .091 Uiso calc R 1 . . H H12C .0949 .1832 .3826 .091 Uiso calc R 1 . . H C11 .2267(4) .23530(19) .27535(14) .0533(6) Uani d . 1 . . C O21 .1982(2) -.12903(12) .21138(9) .0630(5) Uani d . 1 . . O O22 .1663(3) -.02558(13) .32902(10) .0701(5) Uani d D 1 . . O H222 .193(4) .0254(18) .2955(15) .105 Uiso d D 1 . . H C21 .1693(3) -.12000(18) .28757(14) .0494(6) Uani d . 1 . . C C22 .1230(4) -.21590(18) .34284(14) .0704(7) Uani d . 1 . . C H22A .0044 -.2684 .3159 .106 Uiso calc R 1 . . H H22B .0999 -.1908 .4002 .106 Uiso calc R 1 . . H H22C .2347 -.2506 .3482 .106 Uiso calc R 1 . . H O31 .7270(2) .31449(12) .33567(9) .0583(4) Uani d . 1 . . O O32 .7976(2) .49755(12) .34265(9) .0603(4) Uani d . 1 . . O C32 .7335(4) .4099(2) .47417(13) .0736(8) Uani d . 1 . . C H32A .6244 .3506 .4863 .110 Uiso calc R 1 . . H H32B .7074 .4796 .4922 .110 Uiso calc R 1 . . H H32C .8569 .4020 .5060 .110 Uiso calc R 1 . . H C31 .7519(3) .40599(19) .37780(14) .0516(6) Uani d . 1 . . C O41 .6790(3) .04125(12) .30406(9) .0705(5) Uani d . 1 . . O O42 .6978(3) .14033(13) .42910(10) .0705(5) Uani d . 1 . . O H421 .724(4) .192(2) .4006(17) .106 Uiso d . 1 . . H C41 .6890(4) .04655(19) .38352(15) .0544(6) Uani d . 1 . . C C42 .6989(4) -.04788(19) .43843(14) .0727(8) Uani d . 1 . . C H42A .7579 -.0993 .4081 .109 Uiso calc R 1 . . H H42B .5653 -.0845 .4495 .109 Uiso calc R 1 . . H H42C .7800 -.0211 .4933 .109 Uiso calc R 1 . . H O1W .5787(3) .66472(14) .31972(14) .0789(5) Uani d D 1 . . O H1W1 .609(4) .614(2) .3467(18) .118 Uiso d D 1 . . H H2W1 .460(2) .639(2) .312(2) .118 Uiso d D 1 . . H O2W .1872(3) .52752(13) .26407(14) .0756(5) Uani d D 1 . . O H1W2 .207(4) .4646(16) .2660(18) .113 Uiso d D 1 . . H H2W2 .082(3) .517(2) .2843(19) .113 Uiso d 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 N1 .0425(10) .0321(10) .0426(9) .0136(8) .0045(8) .0023(8) C1 .0422(13) .0289(11) .0481(12) .0145(10) .0022(10) .0022(9) N2 .0552(11) .0284(9) .0368(9) .0127(8) .0081(8) .0001(7) C2 .0481(13) .0244(11) .0456(11) .0108(10) .0030(10) .0039(9) N3 .0498(11) .0257(9) .0468(10) .0132(8) .0086(8) .0009(8) C3 .0480(13) .0320(12) .0417(11) .0115(10) .0084(10) .0030(9) N4 .0660(12) .0377(10) .0401(9) .0178(9) .0025(9) .0041(8) N5 .0683(13) .0382(11) .0524(11) .0193(10) .0096(10) .0002(9) N6 .0778(14) .0326(10) .0480(10) .0188(10) .0112(10) .0034(8) N7 .0467(11) .0259(9) .0364(9) .0088(8) .0044(8) .0019(7) C4 .0523(14) .0282(11) .0377(11) .0118(10) .0005(10) -.0038(9) N8 .0624(12) .0279(9) .0354(9) .0116(9) .0020(9) .0003(7) C5 .0477(13) .0316(12) .0404(11) .0097(10) .0052(10) .0035(9) N9 .0486(11) .0210(9) .0428(9) .0095(8) .0083(8) .0042(7) C6 .0442(13) .0311(11) .0369(10) .0098(10) .0016(10) .0004(9) N10 .0857(14) .0334(10) .0453(10) .0195(10) .0089(10) .0036(8) N11 .0757(13) .0290(9) .0371(9) .0152(9) .0040(9) .0036(8) N12 .0790(14) .0337(10) .0365(9) .0172(10) .0133(9) .0023(8) O11 .0890(12) .0428(9) .0515(9) .0210(9) .0096(9) .0019(8) O12 .1318(15) .0412(9) .0580(10) .0334(10) .0206(10) .0113(8) C12 .0780(17) .0528(15) .0533(14) .0205(14) .0094(13) .0042(12) C11 .0709(17) .0421(14) .0503(13) .0189(12) .0100(12) .0014(11) O21 .0918(13) .0504(10) .0501(9) .0229(9) .0114(9) -.0010(8) O22 .1105(14) .0511(11) .0513(10) .0230(11) .0130(10) .0031(8) C21 .0632(16) .0411(13) .0447(12) .0184(12) -.0015(12) -.0023(10) C22 .103(2) .0556(15) .0556(14) .0239(15) .0103(14) .0035(12) O31 .0830(12) .0458(9) .0453(8) .0139(9) .0073(8) -.0009(8) O32 .0874(12) .0443(9) .0511(9) .0192(9) .0079(8) .0033(8) C32 .098(2) .0642(17) .0515(15) .0017(15) .0193(14) -.0027(13) C31 .0599(16) .0484(15) .0469(13) .0139(12) .0065(12) .0012(11) O41 .1204(15) .0510(10) .0458(9) .0315(10) .0088(10) .0066(8) O42 .1133(15) .0493(11) .0466(9) .0133(11) .0109(10) .0050(8) C41 .0654(16) .0465(15) .0518(14) .0119(13) .0113(12) .0043(12) C42 .108(2) .0598(16) .0559(14) .0281(16) .0170(15) .0101(13) O1W .0855(13) .0611(12) .0975(14) .0249(11) .0231(13) .0166(10) O2W .0815(14) .0488(11) .1016(14) .0178(10) .0233(11) .0169(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .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 _geom_angle_publ_flag C1 N1 C3 116.4(2) y N4 C1 N1 121.3(2) ? N4 C1 N2 117.92(18) ? N1 C1 N2 120.8(2) y C2 N2 C1 119.9(2) y C2 N2 H2 120.0 ? C1 N2 H2 120.0 ? N5 C2 N3 121.40(19) ? N5 C2 N2 116.78(18) ? N3 C2 N2 121.8(2) y C2 N3 C3 116.0(2) y N6 C3 N1 117.91(18) ? N6 C3 N3 117.08(18) ? N1 C3 N3 125.0(2) y C1 N4 H4NA 120.0 ? C1 N4 H4NB 120.0 ? H4NA N4 H4NB 120.0 ? C2 N5 H5NA 120.0 ? C2 N5 H5NB 120.0 ? H5NA N5 H5NB 120.0 ? C3 N6 H6NA 120.0 ? C3 N6 H6NB 120.0 ? H6NA N6 H6NB 120.0 ? C4 N7 C6 116.1(2) y N10 C4 N7 121.25(17) ? N10 C4 N8 117.42(17) ? N7 C4 N8 121.3(2) y C5 N8 C4 119.8(2) y C5 N8 H8 120.1 ? C4 N8 H8 120.1 ? N11 C5 N9 119.92(18) ? N11 C5 N8 118.41(17) ? N9 C5 N8 121.7(2) y C5 N9 C6 115.3(2) y N12 C6 N9 116.72(17) ? N12 C6 N7 117.51(17) ? N9 C6 N7 125.8(2) y C4 N10 H10N 120.0 ? C4 N10 H11N 120.0 ? H10N N10 H11N 120.0 ? C5 N11 H12N 120.0 ? C5 N11 H13N 120.0 ? H12N N11 H13N 120.0 ? C6 N12 H14N 120.0 ? C6 N12 H15N 120.0 ? H14N N12 H15N 120.0 ? C11 C12 H12A 109.5 ? C11 C12 H12A 109.5 ? H12A C12 H12B 109.5 ? C11 C12 H12C 109.5 ? H12A C12 H12C 109.5 ? H12B C12 H12C 109.5 ? O12 C11 O11 122.7(2) ? O12 C11 C12 118.9(2) ? O11 C11 C12 118.3(2) ? C21 O22 H222 109.3(19) ? O21 C21 O22 123.9(2) ? O21 C21 C22 123.1(2) ? O22 C21 C22 112.96(19) ? C21 C22 H22A 109.5 ? C21 C22 H22B 109.5 ? H22A C22 H22B 109.5 ? C21 C22 H22C 109.5 ? H22A C22 H22C 109.5 ? H22B C22 H22C 109.5 ? C31 C32 H32A 109.5 ? C31 C32 H32B 109.5 ? H32A C32 H32B 109.5 ? C31 C32 H32C 109.5 ? H32A C32 H32C 109.5 ? H32B C32 H32C 109.5 ? O31 C31 O32 122.8(2) ? O31 C31 C32 119.8(2) ? O32 C31 C32 117.4(2) ? C41 O42 H421 112(2) ? O41 C41 O42 121.7(2) ? O41 C41 C42 124.3(2) ? O42 C41 C42 114.01(19) ? C41 C42 H42A 109.5 ? C41 C42 H42B 109.5 ? H42A C42 H42B 109.5 ? C41 C42 H42C 109.5 ? H42A C42 H42C 109.5 ? H42B C42 H42C 109.5 ? H1W1 O1W H2W1 97(2) ? H1W2 O2W H2W2 99(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 N1 C1 . 1.332(2) no N1 C3 . 1.357(2) no C1 N4 . 1.326(2) no C1 N2 . 1.361(2) no N2 C2 . 1.354(2) no N2 H2 . .8600 ? C2 N5 . 1.316(2) no C2 N3 . 1.322(2) no N3 C3 . 1.359(2) no C3 N6 . 1.315(2) no N4 H4NA . .8600 ? N4 H4NB . .8600 ? N5 H5NA . .8600 ? N5 H5NB . .8600 ? N6 H6NA . .8600 ? N6 H6NB . .8600 ? N7 C4 . 1.326(2) no N7 C6 . 1.354(2) no C4 N10 . 1.324(2) no C4 N8 . 1.355(2) no N8 C5 . 1.349(2) no N8 H8 . .8600 ? C5 N11 . 1.326(2) no C5 N9 . 1.341(2) no N9 C6 . 1.348(2) no C6 N12 . 1.327(2) no N10 H10N . .8600 ? N10 H11N . .8600 ? N11 H12N . .8600 ? N11 H13N . .8600 ? N12 H14N . .8600 ? N12 H15N . .8600 ? O11 C11 . 1.264(2) y O12 C11 . 1.250(2) y C12 C11 . 1.478(3) y C12 H12A . .9600 ? C12 H12B . .9600 ? C12 H12C . .9600 ? O21 C21 . 1.208(2) y O22 C21 . 1.317(2) y O22 H222 . .831(16) ? C21 C22 . 1.483(3) y C22 H22A . .9600 ? C22 H22B . .9600 ? C22 H22C . .9600 ? O31 C31 . 1.252(2) y O32 C31 . 1.266(2) y C32 C31 . 1.493(3) y C32 H32A . .9600 ? C32 H32B . .9600 ? C32 H32C . .9600 ? O41 C41 . 1.209(2) y O42 C41 . 1.320(3) y O42 H421 . .79(3) ? C41 C42 . 1.481(3) y C42 H42A . .9600 ? C42 H42B . .9600 ? C42 H42C . .9600 ? O1W H1W1 . .823(16) ? O1W H2W1 . .798(16) ? O2W H1W2 . .825(16) ? O2W H2W2 . .798(16) ? 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 _geom_hbond_publ_flag N2 H2 O11 1_555 1_555 2_665 .86 1.93 2.773(2) 168 yes N4 H4NA N7 1_555 1_555 1_555 .86 2.14 3.002(2) 176 yes N4 H4NB O12 1_555 1_555 2_665 .86 1.93 2.772(2) 166 yes N5 H5NA N9 1_555 1_555 1_565 .86 2.14 3.002(2) 176 yes N5 H5NB O21 1_555 1_555 2_665 .86 2.12 2.782(2) 133 yes N6 H6NA O1W 1_555 1_555 1_555 .86 2.13 2.936(2) 157 yes N6 H6NB O41 1_555 1_555 1_565 .86 2.13 2.981(2) 173 yes N8 H8 O31 1_555 1_555 1_555 .86 1.97 2.817(2) 167 yes N10 H10N N1 1_555 1_555 1_555 .86 2.15 3.008(2) 176 yes N10 H11N O32 1_555 1_555 1_555 .86 2.12 2.916(2) 155 yes N11 H12N N3 1_555 1_555 1_545 .86 2.13 2.982(2) 175 yes N11 H13N O41 1_555 1_555 1_555 .86 2.08 2.746(2) 134 yes N12 H14N O21 1_555 1_555 2_655 .86 2.18 3.040(2) 174 yes N12 H15N O2W 1_555 1_555 2_665 .86 2.33 3.085(2) 146 yes O22 H222 O11 1_555 1_555 1_555 .83(2) 1.76(2) 2.581(2) 171(3) yes O42 H421 O31 1_555 1_555 1_555 .79(3) 1.85(2) 2.622(2) 167(3) yes O1W H1W1 O32 1_555 1_555 1_555 .82(2) 2.16(2) 2.844(2) 141(3) yes O1W H2W1 O2W 1_555 1_555 1_555 .80(2) 2.10(2) 2.853(2) 158(3) yes O2W H1W2 O12 1_555 1_555 1_555 .82(2) 1.86(2) 2.667(2) 165(3) yes O2W H2W2 O32 1_555 1_555 1_455 .80(2) 2.20(2) 2.993(2) 177(3) yes