#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003458.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_2003458 loop_ _publ_author_name 'Kariuki, B. M.' 'Jones, W.' _publ_section_title ; Three Polymorphs of Potassium 4-Sulfonatobenzoic Acid ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 867 _journal_page_last 871 _journal_paper_doi 10.1107/S0108270194012485 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C7 H5 K O5 S' _chemical_formula_weight 240.27 _chemical_name_systematic ; Potassium 4-sulfonatobenzoic acid ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method SHELXL _cell_angle_alpha 103.832(10) _cell_angle_beta 99.202(10) _cell_angle_gamma 100.707(10) _cell_formula_units_Z 2 _cell_length_a 6.3113(10) _cell_length_b 7.5404(10) _cell_length_c 9.8868(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 13 _cell_measurement_theta_min 9 _cell_volume 438.50(11) _computing_cell_refinement 'Enraf Nonius CAD-4 software' _computing_data_collection 'Enraf Nonius CAD-4 software' _computing_molecular_graphics 'DTMM (Crabbe & Appleyard, 1991)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1994)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf Nonius CAD-4 diffractometer' _diffrn_measurement_method 2\q/\w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0118 _diffrn_reflns_av_sigmaI/netI 0.0500 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2691 _diffrn_reflns_theta_max 29.96 _diffrn_reflns_theta_min 2.17 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time 180 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.834 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.820 _exptl_crystal_description 'Transparent prisms' _exptl_crystal_F_000 244 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.466 _refine_diff_density_min -0.397 _refine_ls_extinction_coef 0.002(3) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1994)' _refine_ls_goodness_of_fit_all 1.070 _refine_ls_goodness_of_fit_obs 1.165 _refine_ls_matrix_type full _refine_ls_number_parameters 136 _refine_ls_number_reflns 2554 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.070 _refine_ls_restrained_S_obs 1.165 _refine_ls_R_factor_all 0.0438 _refine_ls_R_factor_obs 0.0299 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.0657P] _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0849 _refine_ls_wR_factor_obs 0.0821 _reflns_number_observed 2040 _reflns_number_total 2554 _reflns_observed_criterion >2sigma(I) _cod_data_source_file hu1119.cif _cod_data_source_block ksbaht _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_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.0657P]' 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^)+(0.0470P)^2^+0.0657P]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 438.49(10) _cod_database_code 2003458 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 K1 0.0367(2) 0.01064(14) 0.01718(15) 0.0307(2) 0.01440(14) 0.0349(2) S1 0.0309(2) 0.00835(14) 0.00902(13) 0.0256(2) 0.00932(13) 0.0184(2) O1 0.0326(7) 0.0069(6) 0.0155(5) 0.0689(10) 0.0190(6) 0.0332(6) O2 0.0533(8) 0.0266(6) 0.0193(6) 0.0454(7) 0.0286(6) 0.0402(7) O3 0.0866(11) 0.0039(6) 0.0132(6) 0.0274(6) 0.0075(5) 0.0209(6) O4 0.0414(7) 0.0152(6) 0.0122(5) 0.0495(8) 0.0177(5) 0.0239(6) O5 0.0417(7) 0.0225(7) 0.0211(6) 0.0745(10) 0.0247(7) 0.0333(7) C1 0.0268(7) 0.0074(6) 0.0077(5) 0.0269(7) 0.0079(5) 0.0179(6) C2 0.0292(8) 0.0213(8) 0.0097(6) 0.0625(12) 0.0216(8) 0.0269(8) C3 0.0274(8) 0.0193(8) 0.0135(6) 0.0633(12) 0.0211(8) 0.0295(8) C4 0.0287(7) 0.0074(6) 0.0086(5) 0.0306(7) 0.0077(5) 0.0186(6) C5 0.0307(8) 0.0204(7) 0.0098(6) 0.0527(10) 0.0190(7) 0.0245(7) C6 0.0286(8) 0.0195(7) 0.0135(6) 0.0540(10) 0.0194(7) 0.0262(7) C7 0.0332(8) 0.0071(6) 0.0092(6) 0.0344(8) 0.0085(6) 0.0205(7) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_type_symbol K1 1 -0.20683(6) 0.74425(5) 0.45351(4) 0.03168(11) Uani d . K S1 1 0.35166(6) 0.80987(5) 0.64833(4) 0.02373(11) Uani d . S O1 1 0.5857(2) 0.8786(2) 0.66607(14) 0.0437(3) Uani d . O O2 1 0.2203(2) 0.9371(2) 0.61401(14) 0.0402(3) Uani d . O O3 1 0.2704(3) 0.6236(2) 0.54658(13) 0.0459(4) Uani d . O O4 1 0.3346(2) 0.6411(2) 1.28506(13) 0.0357(3) Uani d . O O5 1 0.0068(2) 0.7113(2) 1.24144(14) 0.0454(3) Uani d . O C1 1 0.3047(2) 0.7808(2) 0.81470(15) 0.0231(3) Uani d . C C2 1 0.1094(3) 0.8050(3) 0.8550(2) 0.0360(4) Uani d . C H2 1 0.0030(3) 0.8390(3) 0.7962(2) 0.059(7) Uiso calc R H C3 1 0.0747(3) 0.7776(3) 0.9843(2) 0.0365(4) Uani d . C H3 1 -0.0564(3) 0.7929(3) 1.0120(2) 0.059(7) Uiso calc R H C4 1 0.2330(3) 0.7278(2) 1.0729(2) 0.0253(3) Uani d . C H4 1 0.2987(40) 0.6325(33) 1.3640(26) 0.051(7) Uiso d . H C5 1 0.4299(3) 0.7093(3) 1.0337(2) 0.0325(4) Uani d . C H5 1 0.5387(3) 0.6802(3) 1.0942(2) 0.068(8) Uiso calc R H C6 1 0.4650(3) 0.7344(3) 0.9033(2) 0.0325(4) Uani d . C H6 1 0.5964(3) 0.7199(3) 0.8758(2) 0.044(6) Uiso calc R H C7 1 0.1793(3) 0.6953(2) 1.2078(2) 0.0289(3) Uani d . C loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 S S 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.123 K K 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.2009 0.249 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 K1 O5 2_576 1_554 78.86(5) ? O2 K1 O3 2_576 2_566 164.51(5) ? O5 K1 O3 1_554 2_566 95.54(5) ? O2 K1 O1 2_576 1_455 85.37(4) ? O5 K1 O1 1_554 1_455 163.97(5) ? O3 K1 O1 2_566 1_455 100.46(5) ? O2 K1 O2 2_576 . 85.00(4) ? O5 K1 O2 1_554 . 81.63(4) ? O3 K1 O2 2_566 . 108.65(4) ? O1 K1 O2 1_455 . 94.19(4) ? O2 K1 O4 2_576 1_454 80.71(4) ? O5 K1 O4 1_554 1_454 99.19(4) ? O3 K1 O4 2_566 1_454 86.03(5) ? O1 K1 O4 1_455 1_454 80.95(4) ? O2 K1 O4 . 1_454 165.21(4) ? O2 K1 O3 2_576 . 122.22(4) ? O5 K1 O3 1_554 . 69.43(4) ? O3 K1 O3 2_566 . 67.75(5) ? O1 K1 O3 1_455 . 117.89(4) ? O2 K1 O3 . . 44.49(4) ? O4 K1 O3 1_454 . 149.45(4) ? O2 K1 S1 2_576 . 105.62(4) ? O5 K1 S1 1_554 . 79.46(3) ? O3 K1 S1 2_566 . 87.29(4) ? O1 K1 S1 1_455 . 102.25(3) ? O2 K1 S1 . . 21.70(3) ? O4 K1 S1 1_454 . 173.02(3) ? O3 K1 S1 . . 23.82(2) ? O2 K1 S1 2_576 1_455 89.45(3) ? O5 K1 S1 1_554 1_455 159.83(3) ? O3 K1 S1 2_566 1_455 91.46(4) ? O1 K1 S1 1_455 1_455 19.89(3) ? O2 K1 S1 . 1_455 113.96(3) ? O4 K1 S1 1_454 1_455 62.38(3) ? O3 K1 S1 . 1_455 130.59(2) ? S1 K1 S1 . 1_455 119.85(2) ? O2 K1 K1 2_576 2_576 44.11(3) ? O5 K1 K1 1_554 2_576 76.78(4) ? O3 K1 K1 2_566 2_576 148.95(4) ? O1 K1 K1 1_455 2_576 89.88(3) ? O2 K1 K1 . 2_576 40.89(3) ? O4 K1 K1 1_454 2_576 124.71(3) ? O3 K1 K1 . 2_576 81.49(3) ? S1 K1 K1 . 2_576 61.82(2) ? S1 K1 K1 1_455 2_576 106.11(2) ? O1 S1 O2 . . 114.61(9) ? O1 S1 O3 . . 112.10(9) ? O2 S1 O3 . . 110.81(9) ? O S1 O(mean) . . 112.51(9) y O1 S1 C1 . . 107.07(7) ? O2 S1 C1 . . 105.78(7) ? O3 S1 C1 . . 105.81(7) ? O S1 C(mean) . . 106.22(7) y O1 S1 K1 . . 150.03(6) ? O2 S1 K1 . . 46.33(6) ? O3 S1 K1 . . 68.01(7) ? C1 S1 K1 . . 101.28(5) ? O1 S1 K1 . 1_655 40.40(6) ? O2 S1 K1 . 1_655 116.99(5) ? O3 S1 K1 . 1_655 74.81(7) ? C1 S1 K1 . 1_655 134.06(5) ? K1 S1 K1 . 1_655 119.85(2) ? S1 O1 K1 . 1_655 119.71(8) ? S1 O2 K1 . 2_576 147.76(9) ? S1 O2 K1 . . 111.96(8) ? K1 O2 K1 2_576 . 95.01(4) ? S1 O3 K1 . 2_566 138.79(7) ? S1 O3 K1 . . 88.17(7) ? K1 O3 K1 2_566 . 112.25(5) ? C7 O4 K1 . 1_656 146.28(11) ? C7 O4 H4 . . 109.8(17) ? K1 O4 H4 1_656 . 84.6(17) ? C7 O5 K1 . 1_556 145.21(12) ? C6 C1 C2 . . 120.59(14) ? C6 C1 S1 . . 119.27(11) y C2 C1 S1 . . 120.14(12) y C1 C2 C3 . . 119.03(15) ? C1 C2 H2 . . 120.48(9) ? C3 C2 H2 . . 120.48(10) ? C4 C3 C2 . . 120.80(15) ? C4 C3 H3 . . 119.60(9) ? C2 C3 H3 . . 119.60(10) ? C5 C4 C3 . . 119.76(14) ? C5 C4 C7 . . 122.97(14) y C3 C4 C7 . . 117.27(14) y C4 C5 C6 . . 119.77(15) ? C4 C5 H5 . . 120.11(9) ? C6 C5 H5 . . 120.11(10) ? C1 C6 C5 . . 120.01(15) ? C1 C6 H6 . . 119.99(9) ? C5 C6 H6 . . 119.99(10) ? C C C(ring-mean) . . 119.99(18) y O5 C7 O4 . . 123.08(15) y O5 C7 C4 . . 122.7(2) y O4 C7 C4 . . 114.17(14) y 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 K1 O2 2_576 2.6555(13) y K1 O5 1_554 2.6562(13) y K1 O3 2_566 2.7277(13) y K1 O1 1_455 2.7410(14) y K1 O2 . 2.824(2) y K1 O4 1_454 2.9591(15) y K1 O3 . 3.358(2) y K1 S1 . 3.6199(8) ? K1 S1 1_455 3.6732(7) ? K1 K1 2_576 4.0414(10) ? S1 O1 . 1.4388(14) ? S1 O2 . 1.4433(12) ? S1 O3 . 1.4626(13) ? S1 O(mean) . 1.4482(13) y S1 C1 . 1.7735(14) y S1 K1 1_655 3.6732(7) ? O1 K1 1_655 2.7410(14) ? O2 K1 2_576 2.6556(13) ? O3 K1 2_566 2.7277(13) ? O4 C7 . 1.331(2) y O4 K1 1_656 2.9591(15) ? O4 H4 . 0.86(2) ? O5 C7 . 1.206(2) ? O5 K1 1_556 2.6562(13) ? C1 C6 . 1.381(2) ? C1 C2 . 1.384(2) ? C2 C3 . 1.387(2) ? C2 H2 . 0.93 ? C3 C4 . 1.387(2) ? C3 H3 . 0.93 ? C4 C5 . 1.381(2) ? C4 C7 . 1.492(2) y C5 C6 . 1.393(2) ? C C(ring-mean) . 1.386(2) y O3 O4 1_554 2.710(2) y C5 H5 . 0.93 ? C6 H6 . 0.93 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion O2 K1 S1 O1 2_576 . -41.12(13) O5 K1 S1 O1 1_554 . 34.04(14) O3 K1 S1 O1 2_566 . 130.19(13) O1 K1 S1 O1 1_455 . -129.7(2) O2 K1 S1 O1 . . -59.80(15) O4 K1 S1 O1 1_454 . 113.5(2) O3 K1 S1 O1 . . 96.42(14) S1 K1 S1 O1 1_455 . -139.69(13) K1 K1 S1 O1 2_576 . -46.51(13) O2 K1 S1 O2 2_576 . 18.68(10) O5 K1 S1 O2 1_554 . 93.84(8) O3 K1 S1 O2 2_566 . -170.01(8) O1 K1 S1 O2 1_455 . -69.89(8) O2 K1 S1 O2 . . 0.0 O4 K1 S1 O2 1_454 . 173.3(2) O3 K1 S1 O2 . . 156.22(9) S1 K1 S1 O2 1_455 . -79.89(7) K1 K1 S1 O2 2_576 . 13.29(7) O2 K1 S1 O3 2_576 . -137.55(6) O5 K1 S1 O3 1_554 . -62.38(6) O3 K1 S1 O3 2_566 . 33.76(8) O1 K1 S1 O3 1_455 . 133.88(6) O2 K1 S1 O3 . . -156.22(9) O4 K1 S1 O3 1_454 . 17.1(2) O3 K1 S1 O3 . . 0.0 S1 K1 S1 O3 1_455 . 123.89(5) K1 K1 S1 O3 2_576 . -142.93(6) O2 K1 S1 C1 2_576 . 119.81(6) O5 K1 S1 C1 1_554 . -165.03(6) O3 K1 S1 C1 2_566 . -68.88(6) O1 K1 S1 C1 1_455 . 31.24(6) O2 K1 S1 C1 . . 101.13(9) O4 K1 S1 C1 1_454 . -85.5(2) O3 K1 S1 C1 . . -102.65(8) S1 K1 S1 C1 1_455 . 21.24(5) K1 K1 S1 C1 2_576 . 114.42(5) O2 K1 S1 K1 2_576 1_655 -81.43(4) O5 K1 S1 K1 1_554 1_655 -6.27(4) O3 K1 S1 K1 2_566 1_655 89.88(3) O1 K1 S1 K1 1_455 1_655 -170.00(3) O2 K1 S1 K1 . 1_655 -100.11(7) O4 K1 S1 K1 1_454 1_655 73.2(2) O3 K1 S1 K1 . 1_655 56.11(5) S1 K1 S1 K1 1_455 1_655 180.0 K1 K1 S1 K1 2_576 1_655 -86.82(2) O2 S1 O1 K1 . 1_655 -103.42(10) O3 S1 O1 K1 . 1_655 24.00(11) C1 S1 O1 K1 . 1_655 139.61(7) K1 S1 O1 K1 . 1_655 -60.0(2) K1 S1 O1 K1 1_655 1_655 0.0 O1 S1 O2 K1 . 2_576 7.0(2) O3 S1 O2 K1 . 2_576 -121.1(2) C1 S1 O2 K1 . 2_576 124.68(14) K1 S1 O2 K1 . 2_576 -144.7(2) K1 S1 O2 K1 1_655 2_576 -38.1(2) O1 S1 O2 K1 . . 151.65(7) O3 S1 O2 K1 . . 23.57(9) C1 S1 O2 K1 . . -90.65(8) K1 S1 O2 K1 . . 0.0 K1 S1 O2 K1 1_655 . 106.62(5) O2 K1 O2 S1 2_576 . -161.96(10) O5 K1 O2 S1 1_554 . -82.51(7) O3 K1 O2 S1 2_566 . 10.54(8) O1 K1 O2 S1 1_455 . 113.06(7) O4 K1 O2 S1 1_454 . -176.83(10) O3 K1 O2 S1 . . -13.43(5) S1 K1 O2 S1 . . 0.0 S1 K1 O2 S1 1_455 . 110.87(7) K1 K1 O2 S1 2_576 . -161.97(9) O2 K1 O2 K1 2_576 2_576 0.0 O5 K1 O2 K1 1_554 2_576 79.45(5) O3 K1 O2 K1 2_566 2_576 172.50(4) O1 K1 O2 K1 1_455 2_576 -84.97(5) O4 K1 O2 K1 1_454 2_576 -14.9(2) O3 K1 O2 K1 . 2_576 148.53(6) S1 K1 O2 K1 . 2_576 161.97(9) S1 K1 O2 K1 1_455 2_576 -87.17(4) K1 K1 O2 K1 2_576 2_576 0.0 O1 S1 O3 K1 . 2_566 89.81(14) O2 S1 O3 K1 . 2_566 -140.76(13) C1 S1 O3 K1 . 2_566 -26.6(2) K1 S1 O3 K1 . 2_566 -122.58(14) K1 S1 O3 K1 1_655 2_566 105.67(14) O1 S1 O3 K1 . . -147.60(6) O2 S1 O3 K1 . . -18.18(7) C1 S1 O3 K1 . . 96.03(6) K1 S1 O3 K1 . . 0.0 K1 S1 O3 K1 1_655 . -131.75(3) O2 K1 O3 S1 2_576 . 50.21(7) O5 K1 O3 S1 1_554 . 111.50(7) O3 K1 O3 S1 2_566 . -143.14(8) O1 K1 O3 S1 1_455 . -52.83(7) O2 K1 O3 S1 . . 12.28(5) O4 K1 O3 S1 1_454 . -175.97(5) S1 K1 O3 S1 . . 0.0 S1 K1 O3 S1 1_455 . -71.46(6) K1 K1 O3 S1 2_576 . 32.49(5) O2 K1 O3 K1 2_576 2_566 -166.64(5) O5 K1 O3 K1 1_554 2_566 -105.36(5) O3 K1 O3 K1 2_566 2_566 0.0 O1 K1 O3 K1 1_455 2_566 90.31(5) O2 K1 O3 K1 . 2_566 155.43(7) O4 K1 O3 K1 1_454 2_566 -32.83(8) S1 K1 O3 K1 . 2_566 143.14(8) S1 K1 O3 K1 1_455 2_566 71.68(5) K1 K1 O3 K1 2_576 2_566 175.64(4) O1 S1 C1 C6 . . -31.0(2) O2 S1 C1 C6 . . -153.59(14) O3 S1 C1 C6 . . 88.8(2) K1 S1 C1 C6 . . 158.88(13) K1 S1 C1 C6 1_655 . 4.8(2) O1 S1 C1 C2 . . 148.92(15) O2 S1 C1 C2 . . 26.3(2) O3 S1 C1 C2 . . -91.3(2) K1 S1 C1 C2 . . -21.2(2) K1 S1 C1 C2 1_655 . -175.32(12) C6 C1 C2 C3 . . -1.5(3) S1 C1 C2 C3 . . 178.66(15) C1 C2 C3 C4 . . 0.3(3) C2 C3 C4 C5 . . 1.5(3) C2 C3 C4 C7 . . -178.1(2) C3 C4 C5 C6 . . -2.2(3) C7 C4 C5 C6 . . 177.4(2) C2 C1 C6 C5 . . 0.7(3) S1 C1 C6 C5 . . -179.38(14) C4 C5 C6 C1 . . 1.1(3) K1 O5 C7 O4 1_556 . 17.7(4) K1 O5 C7 C4 1_556 . -164.68(15) K1 O4 C7 O5 1_656 . -117.4(2) K1 O4 C7 C4 1_656 . 64.8(2) C5 C4 C7 O5 . . -179.8(2) C3 C4 C7 O5 . . -0.2(3) C5 C4 C7 O4 . . -2.1(2) C3 C4 C7 O4 . . 177.6(2)