#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/69/2206955.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_2206955 loop_ _publ_author_name 'Yanko, Oleg G.' 'Kharkova, Lyudmyla B.' 'Pekhnyo, Vasyl I.' 'Volkov, Serhii V.' 'Naumov, Dmitry Y.' 'Mironov, Yuri V.' _publ_section_title ; Hexapotassium di-\m-dioxosulfato-bis[tetracyanoosmate(III)](Os{---Os}) dihydrate ; _journal_coeditor_code HB6257 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i211 _journal_page_last i212 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'K6 [Os2 (C N)8 (S O2)2] , 2H2 O' _chemical_formula_moiety '6K + , C8 N8 O4 Os2 S2 6- , 2H2 O' _chemical_formula_sum 'C8 H4 K6 N8 O6 Os2 S2' _chemical_formula_weight 987.31 _chemical_name_systematic ;Hexapotassium di-\m-dioxosulfato-bis[tetracyanoosmate(III)](Os---Os) dihydrate ; _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 84.202(15) _cell_angle_beta 64.013(12) _cell_angle_gamma 81.677(12) _cell_formula_units_Z 1 _cell_length_a 7.9496(10) _cell_length_b 8.9222(11) _cell_length_c 8.9747(15) _cell_measurement_reflns_used 24 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 14.94 _cell_measurement_theta_min 11.53 _cell_volume 565.66(15) _computing_cell_refinement CD4CA0 _computing_data_collection 'CD4CA0 (Enraf--Nonius, 1989)' _computing_data_reduction 'CADDAT (Enraf--Nonius, 1989)' _computing_molecular_graphics 'BS (Kang & Ozawa, 2002)' _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 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Enraf--Nonius CAD-4' _diffrn_measurement_method 2\q/\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0204 _diffrn_reflns_av_sigmaI/netI 0.0331 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2150 _diffrn_reflns_theta_full 24.97 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_min 2.31 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 12.553 _exptl_absorpt_correction_T_max 0.5912 _exptl_absorpt_correction_T_min 0.1567 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(CADDAT; Enraf--Nonius, 1989)' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 2.898 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 454 _exptl_crystal_size_max 0.186 _exptl_crystal_size_mid 0.157 _exptl_crystal_size_min 0.043 _refine_diff_density_max 1.387 _refine_diff_density_min -1.624 _refine_ls_extinction_coef 0.0010(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 146 _refine_ls_number_reflns 1991 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.048 _refine_ls_R_factor_all 0.0241 _refine_ls_R_factor_gt 0.0206 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0288P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0532 _refine_ls_wR_factor_ref 0.0538 _reflns_number_gt 1817 _reflns_number_total 1991 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file hb6257.cif _[local]_cod_data_source_block I _cod_original_cell_volume 565.66(14) _cod_database_code 2206955 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' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Os Os -1.2165 7.6030 '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' 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_type_symbol Os1 0.50423(3) 0.15519(3) 0.44271(3) 0.01385(11) Uani d . 1 Os C1 0.3167(9) 0.3473(7) 0.5023(8) 0.0208(13) Uani d . 1 C N1 0.1999(8) 0.4450(7) 0.5394(8) 0.0360(15) Uani d . 1 N C2 0.7065(9) 0.2772(7) 0.2658(8) 0.0212(14) Uani d . 1 C N2 0.8324(8) 0.3332(7) 0.1642(7) 0.0306(13) Uani d . 1 N C3 0.4138(8) 0.1294(7) 0.2650(8) 0.0200(13) Uani d . 1 C N3 0.3594(7) 0.1348(7) 0.1636(7) 0.0274(13) Uani d . 1 N C4 0.5837(8) 0.2101(7) 0.6172(7) 0.0184(13) Uani d . 1 C N4 0.6234(8) 0.2525(7) 0.7126(7) 0.0283(13) Uani d . 1 N S1 0.25549(19) 0.04233(17) 0.65172(17) 0.0153(3) Uani d . 1 S O1 0.1910(6) 0.0887(5) 0.8251(5) 0.0218(9) Uani d . 1 O O2 0.0878(5) 0.0346(5) 0.6220(5) 0.0223(10) Uani d . 1 O K1 0.2354(2) 0.35137(19) 0.9328(2) 0.0359(4) Uani d . 1 K K2 0.78033(19) 0.11126(19) 0.92833(17) 0.0284(3) Uani d . 1 K K3 0.99342(19) 0.24828(17) 0.42294(18) 0.0268(3) Uani d . 1 K O1W 0.1761(10) 0.5399(9) 1.1831(8) 0.077(2) Uani d . 1 O H1W1 0.2508 0.5087 1.2226 0.093 Uiso calc R 1 H H1W2 0.0697 0.5336 1.2568 0.093 Uiso calc R 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 Os1 0.01318(14) 0.01358(14) 0.01335(14) -0.00233(9) -0.00418(9) -0.00033(9) C1 0.023(3) 0.016(3) 0.025(3) 0.000(3) -0.012(3) -0.006(3) N1 0.033(3) 0.026(3) 0.046(4) 0.004(3) -0.015(3) -0.013(3) C2 0.026(3) 0.019(3) 0.022(3) -0.001(3) -0.014(3) -0.003(3) N2 0.030(3) 0.032(3) 0.025(3) -0.014(3) -0.006(3) 0.006(3) C3 0.017(3) 0.021(3) 0.019(3) -0.006(3) -0.004(3) 0.000(3) N3 0.028(3) 0.033(4) 0.022(3) -0.006(3) -0.011(2) 0.000(3) C4 0.015(3) 0.020(3) 0.016(3) -0.003(3) -0.003(2) 0.002(3) N4 0.029(3) 0.033(4) 0.026(3) -0.008(3) -0.013(3) -0.001(3) S1 0.0135(6) 0.0157(8) 0.0143(7) -0.0020(6) -0.0038(6) 0.0000(6) O1 0.024(2) 0.024(2) 0.014(2) -0.0030(19) -0.0041(18) -0.0030(19) O2 0.017(2) 0.027(3) 0.024(2) -0.0066(18) -0.0087(18) 0.003(2) K1 0.0345(8) 0.0290(9) 0.0361(9) -0.0037(7) -0.0063(7) -0.0077(7) K2 0.0232(7) 0.0398(9) 0.0194(7) -0.0026(6) -0.0070(6) -0.0007(7) K3 0.0229(7) 0.0273(8) 0.0299(8) -0.0020(6) -0.0114(6) -0.0011(7) O1W 0.088(5) 0.097(6) 0.058(4) -0.025(5) -0.036(4) -0.007(4) 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 Os1 C1 . 2.048(6) y Os1 C4 . 2.050(6) y Os1 C2 . 2.052(7) y Os1 C3 . 2.059(6) y Os1 S1 2_656 2.3198(15) y Os1 S1 . 2.3210(15) y Os1 Os1 2_656 2.8546(6) n C1 N1 . 1.134(9) n C1 K3 1_455 3.206(6) ? N1 K3 2_666 2.912(6) ? N1 K3 1_455 3.095(6) ? C2 N2 . 1.156(8) n C2 K3 . 3.136(6) ? C2 K2 1_554 3.287(6) ? N2 K1 2_666 2.906(6) ? N2 K1 1_654 2.976(6) ? N2 K3 . 3.094(6) ? N2 K2 1_554 3.229(6) ? C3 N3 . 1.162(8) n C3 K3 1_455 3.071(6) ? C3 K2 1_554 3.145(6) ? N3 K3 1_455 2.932(6) ? N3 K2 2_656 2.934(6) ? N3 K2 1_554 3.065(6) ? N3 K1 1_554 3.069(6) ? C4 N4 . 1.146(8) n C4 K3 . 2.998(6) ? C4 K1 . 3.181(6) ? N4 K2 . 2.839(6) ? N4 K1 . 2.901(6) ? N4 K3 . 2.949(6) ? S1 O2 . 1.482(4) n S1 O1 . 1.491(4) n S1 Os1 2_656 2.3198(15) ? O1 K1 . 2.747(5) ? O1 K2 2_657 2.768(5) ? O1 K2 1_455 2.958(4) ? O2 K3 1_455 2.731(5) ? O2 K3 2_656 2.803(5) ? O2 K2 1_455 2.830(4) ? K1 O1W . 2.775(7) ? K1 N2 2_666 2.906(6) ? K1 N2 1_456 2.976(6) ? K1 N3 1_556 3.069(6) ? K2 O1 2_657 2.768(5) ? K2 O2 1_655 2.830(4) ? K2 N3 2_656 2.934(6) ? K2 O1 1_655 2.958(4) ? K2 N3 1_556 3.065(6) ? K2 O1W 2_667 3.191(8) ? K2 N2 1_556 3.229(6) ? K3 O2 1_655 2.731(5) ? K3 O2 2_656 2.803(5) ? K3 N1 2_666 2.912(6) ? K3 N3 1_655 2.932(6) ? K3 N1 1_655 3.095(6) ? K3 O1W 1_654 3.277(8) ? O1W K2 2_667 3.191(8) ? O1W H1W1 . 0.8200 ? O1W H1W2 . 0.8200 ? 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 C1 Os1 C4 . . 87.1(2) C1 Os1 C2 . . 90.3(3) C4 Os1 C2 . . 89.5(2) C1 Os1 C3 . . 86.2(2) C4 Os1 C3 . . 172.6(2) C2 Os1 C3 . . 87.3(2) C1 Os1 S1 . 2_656 172.38(18) C4 Os1 S1 . 2_656 93.07(17) C2 Os1 S1 . 2_656 82.11(18) C3 Os1 S1 . 2_656 93.12(18) C1 Os1 S1 . . 83.54(18) C4 Os1 S1 . . 89.29(16) C2 Os1 S1 . . 173.75(18) C3 Os1 S1 . . 93.10(17) S1 Os1 S1 2_656 . 104.08(4) C1 Os1 Os1 . 2_656 135.56(18) C4 Os1 Os1 . 2_656 91.92(18) C2 Os1 Os1 . 2_656 134.16(18) C3 Os1 Os1 . 2_656 95.06(18) S1 Os1 Os1 2_656 2_656 52.06(4) S1 Os1 Os1 . 2_656 52.02(4) N1 C1 Os1 . . 173.6(6) N1 C1 K3 . 1_455 74.1(4) Os1 C1 K3 . 1_455 100.4(2) C1 N1 K3 . 2_666 161.1(6) C1 N1 K3 . 1_455 85.2(5) K3 N1 K3 2_666 1_455 107.98(19) N2 C2 Os1 . . 173.4(6) N2 C2 K3 . . 77.3(4) Os1 C2 K3 . . 99.4(2) N2 C2 K2 . 1_554 77.0(4) Os1 C2 K2 . 1_554 100.7(2) K3 C2 K2 . 1_554 124.6(2) C2 N2 K1 . 2_666 117.7(5) C2 N2 K1 . 1_654 155.3(5) K1 N2 K1 2_666 1_654 86.73(16) C2 N2 K3 . . 81.3(4) K1 N2 K3 2_666 . 120.6(2) K1 N2 K3 1_654 . 82.96(15) C2 N2 K2 . 1_554 82.6(4) K1 N2 K2 2_666 1_554 110.53(18) K1 N2 K2 1_654 1_554 92.35(16) K3 N2 K2 . 1_554 128.2(2) N3 C3 Os1 . . 171.3(6) N3 C3 K3 . 1_455 72.2(4) Os1 C3 K3 . 1_455 104.5(2) N3 C3 K2 . 1_554 75.4(4) Os1 C3 K2 . 1_554 105.2(2) K3 C3 K2 1_455 1_554 143.6(2) C3 N3 K3 . 1_455 85.7(4) C3 N3 K2 . 2_656 127.0(5) K3 N3 K2 1_455 2_656 95.55(16) C3 N3 K2 . 1_554 83.1(4) K3 N3 K2 1_455 1_554 160.0(2) K2 N3 K2 2_656 1_554 104.42(18) C3 N3 K1 . 1_554 143.8(5) K3 N3 K1 1_455 1_554 84.12(15) K2 N3 K1 2_656 1_554 88.57(15) K2 N3 K1 1_554 1_554 95.24(16) N4 C4 Os1 . . 174.6(6) N4 C4 K3 . . 76.5(4) Os1 C4 K3 . . 103.9(2) N4 C4 K1 . . 65.6(4) Os1 C4 K1 . . 112.1(2) K3 C4 K1 . . 137.5(2) C4 N4 K2 . . 134.6(5) C4 N4 K1 . . 93.3(4) K2 N4 K1 . . 104.24(18) C4 N4 K3 . . 81.3(4) K2 N4 K3 . . 93.16(16) K1 N4 K3 . . 159.8(2) O2 S1 O1 . . 108.6(2) O2 S1 Os1 . 2_656 116.86(19) O1 S1 Os1 . 2_656 117.60(18) O2 S1 Os1 . . 117.13(18) O1 S1 Os1 . . 117.96(18) Os1 S1 Os1 2_656 . 75.92(4) S1 O1 K1 . . 128.9(2) S1 O1 K2 . 2_657 122.3(2) K1 O1 K2 . 2_657 98.97(14) S1 O1 K2 . 1_455 98.16(19) K1 O1 K2 . 1_455 103.41(14) K2 O1 K2 2_657 1_455 99.83(13) S1 O2 K3 . 1_455 120.9(2) S1 O2 K3 . 2_656 119.1(2) K3 O2 K3 1_455 2_656 109.03(14) S1 O2 K2 . 1_455 104.0(2) K3 O2 K2 1_455 1_455 98.24(14) K3 O2 K2 2_656 1_455 100.92(13) O1 K1 O1W . . 151.76(19) O1 K1 N4 . . 79.60(15) O1W K1 N4 . . 117.0(2) O1 K1 N2 . 2_666 130.91(16) O1W K1 N2 . 2_666 69.3(2) N4 K1 N2 . 2_666 105.77(17) O1 K1 N2 . 1_456 81.84(15) O1W K1 N2 . 1_456 76.94(19) N4 K1 N2 . 1_456 159.32(18) N2 K1 N2 2_666 1_456 93.27(16) O1 K1 N3 . 1_556 83.87(15) O1W K1 N3 . 1_556 78.1(2) N4 K1 N3 . 1_556 78.28(16) N2 K1 N3 2_666 1_556 145.21(17) N2 K1 N3 1_456 1_556 90.76(16) O1 K1 C4 . . 63.50(14) O1W K1 C4 . . 137.28(19) N4 K1 C4 . . 21.08(14) N2 K1 C4 2_666 . 105.23(17) N2 K1 C4 1_456 . 144.97(17) N3 K1 C4 1_556 . 90.46(16) O1 K1 K3 . 1_456 97.99(10) O1W K1 K3 . 1_456 53.94(16) N4 K1 K3 . 1_456 124.32(13) N2 K1 K3 2_666 1_456 115.69(12) N2 K1 K3 1_456 1_456 49.78(12) N3 K1 K3 1_556 1_456 46.48(11) C4 K1 K3 . 1_456 136.11(12) O1 K1 K1 . 2_567 111.51(11) O1W K1 K1 . 2_567 65.12(17) N4 K1 K1 . 2_567 152.23(14) N2 K1 K1 2_666 2_567 47.35(11) N2 K1 K1 1_456 2_567 45.91(12) N3 K1 K1 1_556 2_567 126.92(12) C4 K1 K1 . 2_567 142.40(13) K3 K1 K1 1_456 2_567 80.57(5) O1 K1 K2 . 2_657 40.70(9) O1W K1 K2 . 2_657 115.13(17) N4 K1 K2 . 2_657 83.06(13) N2 K1 K2 2_666 2_657 167.41(12) N2 K1 K2 1_456 2_657 76.92(13) N3 K1 K2 1_556 2_657 44.39(11) C4 K1 K2 . 2_657 79.70(12) K3 K1 K2 1_456 2_657 63.81(4) K1 K1 K2 2_567 2_657 122.37(6) O1 K1 K2 . 1_455 39.97(9) O1W K1 K2 . 1_455 122.98(16) N4 K1 K2 . 1_455 118.36(12) N2 K1 K2 2_666 1_455 106.90(12) N2 K1 K2 1_456 1_455 46.07(12) N3 K1 K2 1_556 1_455 100.66(11) C4 K1 K2 . 1_455 99.45(12) K3 K1 K2 1_456 1_455 83.80(4) K1 K1 K2 2_567 1_455 72.42(5) K2 K1 K2 2_657 1_455 60.60(4) O1 K1 K2 . . 87.43(10) O1W K1 K2 . . 93.46(17) N4 K1 K2 . . 37.40(11) N2 K1 K2 2_666 . 126.66(12) N2 K1 K2 1_456 . 132.88(13) N3 K1 K2 1_556 . 42.34(10) C4 K1 K2 . . 54.59(11) K3 K1 K2 1_456 . 87.13(4) K1 K1 K2 2_567 . 158.57(7) K2 K1 K2 2_657 . 65.71(4) K2 K1 K2 1_455 . 123.82(5) O1 K2 O2 2_657 1_655 108.79(13) O1 K2 N4 2_657 . 156.88(15) O2 K2 N4 1_655 . 81.45(15) O1 K2 N3 2_657 2_656 86.10(15) O2 K2 N3 1_655 2_656 79.53(14) N4 K2 N3 . 2_656 75.22(16) O1 K2 O1 2_657 1_655 80.17(13) O2 K2 O1 1_655 1_655 49.25(11) N4 K2 O1 . 1_655 120.33(15) N3 K2 O1 2_656 1_655 116.93(15) O1 K2 N3 2_657 1_556 82.98(14) O2 K2 N3 1_655 1_556 151.66(14) N4 K2 N3 . 1_556 79.30(16) N3 K2 N3 2_656 1_556 75.58(18) O1 K2 N3 1_655 1_556 158.04(14) O1 K2 C3 2_657 1_556 66.58(15) O2 K2 C3 1_655 1_556 167.87(16) N4 K2 C3 . 1_556 99.02(16) N3 K2 C3 2_656 1_556 88.84(16) O1 K2 C3 1_655 1_556 136.53(14) N3 K2 C3 1_556 1_556 21.51(14) O1 K2 O1W 2_657 2_667 137.97(15) O2 K2 O1W 1_655 2_667 88.41(16) N4 K2 O1W . 2_667 60.63(17) N3 K2 O1W 2_656 2_667 135.51(17) O1 K2 O1W 1_655 2_667 83.61(16) N3 K2 O1W 1_556 2_667 99.91(18) C3 K2 O1W 1_556 2_667 102.44(18) O1 K2 N2 2_657 1_556 77.87(14) O2 K2 N2 1_655 1_556 119.01(14) N4 K2 N2 . 1_556 116.05(17) N3 K2 N2 2_656 1_556 158.54(15) O1 K2 N2 1_655 1_556 74.54(13) N3 K2 N2 1_556 1_556 88.26(15) C3 K2 N2 1_556 1_556 71.81(15) O1W K2 N2 2_667 1_556 60.45(16) O1 K2 C2 2_657 1_556 66.37(15) O2 K2 C2 1_655 1_556 137.53(14) N4 K2 C2 . 1_556 120.25(17) N3 K2 C2 2_656 1_556 138.33(16) O1 K2 C2 1_655 1_556 89.60(14) N3 K2 C2 1_556 1_556 70.70(15) C3 K2 C2 1_556 1_556 52.31(16) O1W K2 C2 2_667 1_556 75.05(17) N2 K2 C2 1_556 1_556 20.41(15) O1 K2 S1 2_657 1_655 94.77(10) O2 K2 S1 1_655 1_655 24.28(8) N4 K2 S1 . 1_655 101.18(12) N3 K2 S1 2_656 1_655 98.15(12) O1 K2 S1 1_655 1_655 24.97(8) N3 K2 S1 1_556 1_655 173.44(13) C3 K2 S1 1_556 1_655 159.71(12) O1W K2 S1 2_667 1_655 85.91(14) N2 K2 S1 1_556 1_655 97.32(11) C2 K2 S1 1_556 1_655 114.09(12) O1 K2 S1 2_657 2_657 19.49(9) O2 K2 S1 1_655 2_657 124.62(10) N4 K2 S1 . 2_657 152.76(12) N3 K2 S1 2_656 2_657 99.99(12) O1 K2 S1 1_655 2_657 86.04(9) N3 K2 S1 1_556 2_657 73.58(11) C3 K2 S1 1_556 2_657 53.80(12) O1W K2 S1 2_667 2_657 121.52(12) N2 K2 S1 1_556 2_657 61.30(11) C2 K2 S1 1_556 2_657 47.44(12) S1 K2 S1 1_655 2_657 106.05(5) O2 K3 O2 1_655 2_656 70.97(14) O2 K3 N1 1_655 2_666 135.86(17) O2 K3 N1 2_656 2_666 134.96(15) O2 K3 N3 1_655 1_655 84.13(15) O2 K3 N3 2_656 1_655 80.01(15) N1 K3 N3 2_666 1_655 128.63(18) O2 K3 N4 1_655 . 81.15(15) O2 K3 N4 2_656 . 83.43(15) N1 K3 N4 2_666 . 70.52(18) N3 K3 N4 1_655 . 160.70(17) O2 K3 C4 1_655 . 91.34(15) O2 K3 C4 2_656 . 68.11(15) N1 K3 C4 2_666 . 74.97(18) N3 K3 C4 1_655 . 147.45(17) N4 K3 C4 . . 22.20(15) O2 K3 C3 1_655 1_655 67.63(15) O2 K3 C3 2_656 1_655 88.77(15) N1 K3 C3 2_666 1_655 131.60(18) N3 K3 C3 1_655 1_655 22.16(15) N4 K3 C3 . 1_655 148.66(17) C4 K3 C3 . 1_655 153.26(18) O2 K3 N2 1_655 . 149.73(15) O2 K3 N2 2_656 . 78.76(14) N1 K3 N2 2_666 . 68.24(17) N3 K3 N2 1_655 . 91.10(16) N4 K3 N2 . . 95.33(15) C4 K3 N2 . . 76.80(16) C3 K3 N2 1_655 . 112.88(16) O2 K3 N1 1_655 1_655 81.60(16) O2 K3 N1 2_656 1_655 151.17(15) N1 K3 N1 2_666 1_655 72.02(19) N3 K3 N1 1_655 1_655 88.72(16) N4 K3 N1 . 1_655 101.34(17) C4 K3 N1 . 1_655 122.57(17) C3 K3 N1 1_655 1_655 72.30(16) N2 K3 N1 . 1_655 128.28(17) O2 K3 C2 1_655 . 134.43(16) O2 K3 C2 2_656 . 67.60(15) N1 K3 C2 2_666 . 70.79(17) N3 K3 C2 1_655 . 106.16(16) N4 K3 C2 . . 76.16(16) C4 K3 C2 . . 56.14(17) C3 K3 C2 1_655 . 128.22(17) N2 K3 C2 . . 21.37(15) N1 K3 C2 1_655 . 141.23(17) O2 K3 C1 1_655 1_655 68.76(15) O2 K3 C1 2_656 1_655 132.48(15) N1 K3 C1 2_666 1_655 92.11(18) N3 K3 C1 1_655 1_655 71.87(16) N4 K3 C1 . 1_655 113.63(16) C4 K3 C1 . 1_655 135.82(17) C3 K3 C1 1_655 1_655 53.04(16) N2 K3 C1 . 1_655 137.58(16) N1 K3 C1 1_655 1_655 20.64(16) C2 K3 C1 . 1_655 156.81(17) O2 K3 O1W 1_655 1_654 136.77(16) O2 K3 O1W 2_656 1_654 136.09(15) N1 K3 O1W 2_666 1_654 56.15(19) N3 K3 O1W 1_655 1_654 72.63(18) N4 K3 O1W . 1_654 126.63(19) C4 K3 O1W . 1_654 127.30(19) C3 K3 O1W 1_655 1_654 78.62(19) N2 K3 O1W . 1_654 68.33(16) N1 K3 O1W 1_655 1_654 62.40(17) C2 K3 O1W . 1_654 87.67(17) C1 K3 O1W 1_655 1_654 69.53(17) K1 O1W K2 . 2_667 115.3(2) K1 O1W H1W1 . . 108.5 K2 O1W H1W1 2_667 . 108.5 K1 O1W H1W2 . . 108.5 K2 O1W H1W2 2_667 . 108.5 H1W1 O1W H1W2 . . 107.5 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 O1W H1W2 N1 2_567 0.82 2.12 2.930(10) 170 no