#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2015300.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_2015300 loop_ _publ_author_name 'M. Enriqueta D\'iaz de Vivar' 'Sergio Baggio' 'Mar\'ia Teresa Garland' 'Ricardo Baggio' _publ_section_title ;\ Di-\m~2~-sulfito-\k^4^O,O':\k^4^O',O''-[2,4,6-\ tris(2-pyridyl)- 1,3,5-triazine-\k^3^N^2^,N^1^,N^6^]cadmium(II) octahydrate ; _journal_coeditor_code FG3013 _journal_issue 5 _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m195 _journal_page_last m198 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac '[Cd2 (S O3)2 (C18 H12 N6)2], 8H2 O' _chemical_formula_moiety 'C36 H24 Cd2 N12 O6 S2, 8H2 O' _chemical_formula_sum 'C36 H40 Cd2 N12 O14 S2' _chemical_formula_weight 1153.72 _chemical_name_systematic ; Di-\m~2~-sulfito-\k^4^O,O':\k^4^O',O''-[2,4,6-tris(2-pyridyl)- 1,3,5-triazine-\k^3^N^2^,N^1^,N^6^]cadmium(II) octahydrate ; _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 _audit_creation_method SHELXL-97 _cell_angle_alpha 103.902(2) _cell_angle_beta 107.988(2) _cell_angle_gamma 91.639(2) _cell_formula_units_Z 1 _cell_length_a 8.5826(12) _cell_length_b 10.5117(14) _cell_length_c 13.1078(17) _cell_measurement_temperature 295(2) _cell_volume 1085.0(3) _computing_cell_refinement 'SAINT-NT (Bruker, 2000)' _computing_data_collection 'SMART-NT (Bruker, 2001)' _computing_data_reduction SAINT-NT _computing_molecular_graphics 'SHELXTL-NT (Sheldrick, 2000)' _computing_publication_material 'SHELXTL-NT and PLATON (Spek, 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.893 _diffrn_measurement_device_type 'Bruker SMART CCD area-detector' _diffrn_measurement_method '\f and \w' _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 0.0193 _diffrn_reflns_av_sigmaI/netI 0.0318 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 9107 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 27.98 _diffrn_reflns_theta_min 1.69 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.157 _exptl_absorpt_correction_T_max 0.88 _exptl_absorpt_correction_T_min 0.74 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2001)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.766 _exptl_crystal_density_method 'not measured' _exptl_crystal_description blocks _exptl_crystal_F_000 580 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _refine_diff_density_max 1.128 _refine_diff_density_min -0.376 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.843 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 331 _refine_ls_number_reflns 4665 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 0.842 _refine_ls_R_factor_all 0.0364 _refine_ls_R_factor_gt 0.0332 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.6306P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0851 _refine_ls_wR_factor_ref 0.0881 _reflns_number_gt 4289 _reflns_number_total 4665 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file fg3013.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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' N N 0.0061 0.0033 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_refinement_flags _atom_site_occupancy Cd Cd1 0.51459(2) 0.596554(17) 0.641740(14) 0.03450(8) Uani d . 1 S S1 0.69658(9) 0.36093(7) 0.57426(5) 0.03723(15) Uani d . 1 O O1 0.7434(3) 0.3759(2) 0.47503(17) 0.0477(5) Uani d . 1 O O2 0.7513(2) 0.4936(2) 0.66154(16) 0.0440(5) Uani d . 1 O O3 0.5088(2) 0.3598(2) 0.53321(16) 0.0432(4) Uani d . 1 N N1 0.6839(3) 0.8109(2) 0.71068(18) 0.0369(5) Uani d . 1 N N2 0.5413(3) 0.7031(2) 0.82694(17) 0.0347(5) Uani d . 1 N N3 0.3430(3) 0.4824(2) 0.71436(18) 0.0362(5) Uani d . 1 N N4 0.4820(3) 0.7009(2) 0.98974(18) 0.0371(5) Uani d . 1 N N5 0.6551(3) 0.8803(2) 0.98680(19) 0.0384(5) Uani d . 1 N N6 0.6872(3) 0.9952(3) 1.2021(2) 0.0464(6) Uani d . 1 C C1 0.7557(4) 0.8613(3) 0.6501(2) 0.0429(6) Uani d . 1 H H1B 0.7319 0.8178 0.5755 0.051 Uiso calc R 1 C C2 0.8636(4) 0.9750(3) 0.6936(3) 0.0499(7) Uani d . 1 H H2A 0.9113 1.0072 0.6487 0.060 Uiso calc R 1 C C3 0.9001(4) 1.0403(3) 0.8032(3) 0.0520(8) Uani d . 1 H H3A 0.9747 1.1161 0.8342 0.062 Uiso calc R 1 C C4 0.8243(4) 0.9918(3) 0.8671(2) 0.0437(6) Uani d . 1 H H4B 0.8440 1.0357 0.9413 0.052 Uiso calc R 1 C C5 0.7187(3) 0.8768(3) 0.8181(2) 0.0348(5) Uani d . 1 C C6 0.6347(3) 0.8171(3) 0.8818(2) 0.0339(5) Uani d . 1 C C7 0.5751(3) 0.8164(3) 1.0366(2) 0.0350(5) Uani d . 1 C C8 0.4653(3) 0.6493(3) 0.8837(2) 0.0338(5) Uani d . 1 C C9 0.3518(3) 0.5281(3) 0.8207(2) 0.0338(5) Uani d . 1 C C10 0.2536(4) 0.4707(3) 0.8676(3) 0.0433(6) Uani d . 1 H H10A 0.2650 0.5020 0.9424 0.052 Uiso calc R 1 C C11 0.1387(4) 0.3657(3) 0.8002(3) 0.0491(7) Uani d . 1 H H11A 0.0700 0.3256 0.8288 0.059 Uiso calc R 1 C C12 0.1266(4) 0.3211(3) 0.6902(3) 0.0473(7) Uani d . 1 H H12A 0.0486 0.2513 0.6433 0.057 Uiso calc R 1 C C13 0.2316(4) 0.3812(3) 0.6505(2) 0.0428(6) Uani d . 1 H H13A 0.2244 0.3497 0.5764 0.051 Uiso calc R 1 C C14 0.5919(3) 0.8798(3) 1.1547(2) 0.0363(6) Uani d . 1 C C15 0.5113(4) 0.8197(3) 1.2102(2) 0.0443(6) Uani d . 1 H H15A 0.4450 0.7400 1.1744 0.053 Uiso calc R 1 C C16 0.5315(4) 0.8808(3) 1.3198(3) 0.0501(7) Uani d . 1 H H16A 0.4796 0.8424 1.3594 0.060 Uiso calc R 1 C C17 0.6287(4) 0.9984(3) 1.3695(2) 0.0511(8) Uani d . 1 H H17A 0.6446 1.0412 1.4434 0.061 Uiso calc R 1 C C18 0.7029(5) 1.0524(3) 1.3075(3) 0.0536(8) Uani d . 1 H H18A 0.7675 1.1332 1.3413 0.064 Uiso calc R 1 O O1W 1.1519(4) 0.7983(3) 0.8610(2) 0.0656(7) Uani d D 1 H H1WA 1.108(5) 0.754(3) 0.7968(14) 0.066(13) Uiso d D 1 H H1WB 1.195(5) 0.870(2) 0.863(3) 0.076(14) Uiso d D 1 O O2W 0.7897(4) 0.4772(3) 0.8799(2) 0.0662(7) Uani d D 1 H H2WA 0.859(6) 0.541(4) 0.912(3) 0.13(2) Uiso d D 1 H H2WB 0.773(5) 0.458(4) 0.8130(10) 0.082(14) Uiso d D 1 O O3W 1.0118(3) 0.6592(3) 0.6336(3) 0.0638(6) Uani d D 1 H H3WA 0.950(5) 0.603(3) 0.641(4) 0.097(18) Uiso d D 1 H H3WB 1.065(5) 0.625(4) 0.594(3) 0.077(14) Uiso d D 1 O O4W 1.0274(4) 0.6911(3) 1.0013(2) 0.0685(7) Uani d D 1 H H4WA 1.065(4) 0.715(4) 0.958(3) 0.062(12) Uiso d D 1 H H4WB 1.094(5) 0.654(7) 1.040(5) 0.16(3) Uiso d D 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 Cd1 0.04067(13) 0.03593(12) 0.02733(12) -0.00239(8) 0.01467(8) 0.00512(8) S1 0.0434(4) 0.0376(3) 0.0325(3) 0.0032(3) 0.0139(3) 0.0105(3) O1 0.0474(11) 0.0636(13) 0.0390(10) 0.0083(10) 0.0236(9) 0.0135(10) O2 0.0437(11) 0.0468(11) 0.0343(10) -0.0007(9) 0.0089(8) 0.0029(8) O3 0.0408(10) 0.0505(11) 0.0384(10) -0.0059(9) 0.0147(8) 0.0106(9) N1 0.0435(12) 0.0362(11) 0.0332(11) 0.0001(9) 0.0170(10) 0.0073(9) N2 0.0424(12) 0.0332(11) 0.0301(11) -0.0010(9) 0.0161(9) 0.0061(9) N3 0.0411(12) 0.0372(11) 0.0317(11) -0.0004(9) 0.0147(9) 0.0081(9) N4 0.0445(12) 0.0375(11) 0.0313(11) 0.0008(10) 0.0156(10) 0.0084(9) N5 0.0459(13) 0.0358(11) 0.0330(11) -0.0018(10) 0.0162(10) 0.0048(9) N6 0.0580(15) 0.0458(13) 0.0333(12) -0.0039(12) 0.0187(11) 0.0027(10) C1 0.0519(16) 0.0437(15) 0.0374(14) -0.0006(13) 0.0229(13) 0.0081(12) C2 0.0607(19) 0.0467(16) 0.0522(17) -0.0035(14) 0.0317(15) 0.0150(14) C3 0.0588(19) 0.0415(15) 0.0556(18) -0.0137(14) 0.0242(15) 0.0077(14) C4 0.0515(17) 0.0380(14) 0.0388(15) -0.0049(12) 0.0182(13) 0.0016(12) C5 0.0380(13) 0.0333(12) 0.0349(13) 0.0014(10) 0.0155(11) 0.0076(10) C6 0.0373(13) 0.0349(12) 0.0289(12) 0.0031(10) 0.0115(10) 0.0066(10) C7 0.0398(14) 0.0372(13) 0.0290(12) 0.0058(11) 0.0120(10) 0.0091(10) C8 0.0382(13) 0.0344(12) 0.0313(12) 0.0038(10) 0.0145(11) 0.0093(10) C9 0.0389(13) 0.0328(12) 0.0332(12) 0.0034(10) 0.0163(11) 0.0094(10) C10 0.0536(17) 0.0418(14) 0.0434(15) 0.0009(13) 0.0277(13) 0.0124(12) C11 0.0532(17) 0.0414(15) 0.0618(19) -0.0016(13) 0.0325(15) 0.0133(14) C12 0.0429(15) 0.0399(14) 0.0550(18) -0.0036(12) 0.0157(14) 0.0060(13) C13 0.0477(16) 0.0398(14) 0.0371(14) -0.0033(12) 0.0131(12) 0.0048(11) C14 0.0417(14) 0.0387(13) 0.0296(12) 0.0072(11) 0.0139(11) 0.0074(11) C15 0.0545(17) 0.0434(15) 0.0387(14) 0.0026(13) 0.0209(13) 0.0104(12) C16 0.067(2) 0.0521(17) 0.0407(16) 0.0077(15) 0.0285(15) 0.0148(13) C17 0.072(2) 0.0526(17) 0.0322(14) 0.0117(16) 0.0242(14) 0.0081(13) C18 0.068(2) 0.0468(17) 0.0394(16) -0.0073(15) 0.0189(15) -0.0018(13) O1W 0.0848(19) 0.0587(15) 0.0609(17) 0.0043(14) 0.0258(15) 0.0276(13) O2W 0.0746(18) 0.085(2) 0.0417(13) -0.0008(15) 0.0244(13) 0.0165(13) O3W 0.0599(15) 0.0549(14) 0.0780(18) -0.0028(12) 0.0353(14) 0.0043(13) O4W 0.099(2) 0.0547(15) 0.0590(16) 0.0002(14) 0.0379(16) 0.0132(13) 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 Cd1 O1 2_666 2.342(2) y Cd1 O2 . 2.302(2) y Cd1 O3 . 2.543(2) y Cd1 O3 2_666 2.395(2) y Cd1 N1 . 2.455(2) y Cd1 N2 . 2.353(2) y Cd1 N3 . 2.414(2) y S1 O1 . 1.515(2) y S1 O2 . 1.529(2) y S1 O3 . 1.532(2) y N1 C1 . 1.332(4) ? N1 C5 . 1.346(3) ? N2 C6 . 1.331(3) ? N2 C8 . 1.334(3) ? N3 C13 . 1.329(4) ? N3 C9 . 1.338(3) ? N4 C8 . 1.325(3) ? N4 C7 . 1.331(4) ? N5 C6 . 1.331(3) ? N5 C7 . 1.345(4) ? N6 C18 . 1.330(4) ? N6 C14 . 1.339(4) ? C1 C2 . 1.377(4) ? C1 H1B . 0.9300 ? C2 C3 . 1.367(5) ? C2 H2A . 0.9300 ? C3 C4 . 1.381(4) ? C3 H3A . 0.9300 ? C4 C5 . 1.379(4) ? C4 H4B . 0.9300 ? C5 C6 . 1.486(4) ? C7 C14 . 1.491(4) ? C8 C9 . 1.477(4) ? C9 C10 . 1.386(4) ? C10 C11 . 1.379(4) ? C10 H10A . 0.9300 ? C11 C12 . 1.374(5) ? C11 H11A . 0.9300 ? C12 C13 . 1.378(4) ? C12 H12A . 0.9300 ? C13 H13A . 0.9300 ? C14 C15 . 1.383(4) ? C15 C16 . 1.379(4) ? C15 H15A . 0.9300 ? C16 C17 . 1.366(5) ? C16 H16A . 0.9300 ? C17 C18 . 1.382(5) ? C17 H17A . 0.9300 ? C18 H18A . 0.9300 ? O1W H1WA . 0.82(2) ? O1W H1WB . 0.82(3) ? O2W H2WA . 0.82(5) ? O2W H2WB . 0.82(2) ? O3W H3WA . 0.83(4) ? O3W H3WB . 0.82(4) ? O4W H4WA . 0.81(4) ? O4W H4WB . 0.82(5) ? 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 O2 Cd1 O1 . 2_666 148.00(7) ? O2 Cd1 N2 . . 102.30(7) ? O1 Cd1 N2 2_666 . 109.26(8) ? O2 Cd1 O3 . 2_666 97.32(7) ? O1 Cd1 O3 2_666 2_666 60.25(7) ? N2 Cd1 O3 . 2_666 141.88(7) ? O2 Cd1 N3 . . 106.51(8) ? O1 Cd1 N3 2_666 . 81.46(7) ? N2 Cd1 N3 . . 67.59(7) ? O3 Cd1 N3 2_666 . 136.23(7) ? O2 Cd1 N1 . . 89.26(7) ? O1 Cd1 N1 2_666 . 107.68(8) ? N2 Cd1 N1 . . 66.77(7) ? O3 Cd1 N1 2_666 . 81.29(7) ? N3 Cd1 N1 . . 133.89(7) ? O2 Cd1 O3 . . 58.63(7) ? O1 Cd1 O3 2_666 . 93.89(7) ? N2 Cd1 O3 . . 135.42(7) ? O3 Cd1 O3 2_666 . 82.66(7) ? N3 Cd1 O3 . . 79.44(7) ? N1 Cd1 O3 . . 141.63(7) ? O2 Cd1 S1 . 2_666 123.66(5) ? O1 Cd1 S1 2_666 2_666 29.88(5) ? N2 Cd1 S1 . 2_666 131.50(6) ? O3 Cd1 S1 2_666 2_666 30.48(5) ? N3 Cd1 S1 . 2_666 108.36(6) ? N1 Cd1 S1 . 2_666 96.83(6) ? O3 Cd1 S1 . 2_666 86.26(5) ? O1 S1 O2 . . 106.54(12) y O1 S1 O3 . . 102.60(12) y O2 S1 O3 . . 102.16(12) y O1 S1 Cd1 . 2_666 50.36(8) ? O2 S1 Cd1 . 2_666 109.41(8) ? O3 S1 Cd1 . 2_666 52.46(8) ? S1 O1 Cd1 . 2_666 99.76(10) ? S1 O2 Cd1 . . 104.31(10) ? S1 O3 Cd1 . 2_666 97.06(9) ? S1 O3 Cd1 . . 94.14(9) ? Cd1 O3 Cd1 2_666 . 97.34(7) ? C1 N1 C5 . . 117.4(2) ? C1 N1 Cd1 . . 123.55(18) ? C5 N1 Cd1 . . 118.77(17) ? C6 N2 C8 . . 116.3(2) ? C6 N2 Cd1 . . 122.73(17) ? C8 N2 Cd1 . . 120.96(17) ? C13 N3 C9 . . 118.6(2) ? C13 N3 Cd1 . . 122.27(18) ? C9 N3 Cd1 . . 119.00(17) ? C8 N4 C7 . . 115.3(2) ? C6 N5 C7 . . 113.8(2) ? C18 N6 C14 . . 117.2(3) ? N1 C1 C2 . . 122.7(3) ? N1 C1 H1B . . 118.6 ? C2 C1 H1B . . 118.6 ? C3 C2 C1 . . 119.5(3) ? C3 C2 H2A . . 120.3 ? C1 C2 H2A . . 120.3 ? C2 C3 C4 . . 118.9(3) ? C2 C3 H3A . . 120.5 ? C4 C3 H3A . . 120.5 ? C5 C4 C3 . . 118.3(3) ? C5 C4 H4B . . 120.9 ? C3 C4 H4B . . 120.9 ? N1 C5 C4 . . 123.2(2) ? N1 C5 C6 . . 115.3(2) ? C4 C5 C6 . . 121.5(2) ? N5 C6 N2 . . 124.9(2) ? N5 C6 C5 . . 119.0(2) ? N2 C6 C5 . . 116.1(2) ? N4 C7 N5 . . 125.8(2) ? N4 C7 C14 . . 116.8(2) ? N5 C7 C14 . . 117.4(2) ? N4 C8 N2 . . 123.9(2) ? N4 C8 C9 . . 119.8(2) ? N2 C8 C9 . . 116.3(2) ? N3 C9 C10 . . 122.5(3) ? N3 C9 C8 . . 115.8(2) ? C10 C9 C8 . . 121.6(2) ? C11 C10 C9 . . 118.2(3) ? C11 C10 H10A . . 120.9 ? C9 C10 H10A . . 120.9 ? C12 C11 C10 . . 119.3(3) ? C12 C11 H11A . . 120.3 ? C10 C11 H11A . . 120.3 ? C11 C12 C13 . . 119.0(3) ? C11 C12 H12A . . 120.5 ? C13 C12 H12A . . 120.5 ? N3 C13 C12 . . 122.4(3) ? N3 C13 H13A . . 118.8 ? C12 C13 H13A . . 118.8 ? N6 C14 C15 . . 123.0(3) ? N6 C14 C7 . . 116.7(2) ? C15 C14 C7 . . 120.2(3) ? C16 C15 C14 . . 118.4(3) ? C16 C15 H15A . . 120.8 ? C14 C15 H15A . . 120.8 ? C17 C16 C15 . . 119.3(3) ? C17 C16 H16A . . 120.4 ? C15 C16 H16A . . 120.4 ? C16 C17 C18 . . 118.5(3) ? C16 C17 H17A . . 120.7 ? C18 C17 H17A . . 120.7 ? N6 C18 C17 . . 123.6(3) ? N6 C18 H18A . . 118.2 ? C17 C18 H18A . . 118.2 ? H1WA O1W H1WB . . 111(4) ? H2WA O2W H2WB . . 111(4) ? H3WA O3W H3WB . . 110(4) ? H4WA O4W H4WB . . 111(4) ? 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 O1W H1WA O3W . 0.82(2) 2.02(2) 2.838(4) 174(3) O1W H1WB N6 2_777 0.82(3) 2.19(3) 2.950(4) 154(4) O2W H2WA O4W . 0.82(5) 1.97(4) 2.785(4) 175(5) O2W H2WB O2 . 0.82(2) 2.06(2) 2.827(3) 156(4) O3W H3WA O2 . 0.83(4) 2.15(4) 2.958(3) 166(4) O3W H3WB O1 2_766 0.82(4) 2.11(4) 2.867(3) 154(4) O4W H4WA O1W . 0.82(4) 2.01(4) 2.817(4) 173(4) O4W H4WB O2W 2_767 0.82(5) 2.03(5) 2.827(5) 165(7) _cod_database_code 2015300