#------------------------------------------------------------------------------ #$Date: 2024-11-29 01:27:20 +0200 (Fri, 29 Nov 2024) $ #$Revision: 296149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249650.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7249650 loop_ _publ_author_name 'Simosono, Cintia Almeida' 'Flores, Leon\~a S.' 'Sim\~oes, Tatiana Renata Gomes' 'do Pim, Walace Doti' 'Julve, Miguel' 'Marinho, Maria Vanda' _publ_section_title ; Oxamate-Based Potassium-Organic Assembly With the Uncommon Binodal (6,12)-Coordinated alb Topology ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE01066C _journal_year 2024 _chemical_formula_moiety 'C5 H3 K N O3' _chemical_formula_sum 'C5 H3 K N O3' _chemical_formula_weight 164.18 _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_block_doi 10.5517/ccdc.csd.cc25mwmb _audit_creation_date 2020-07-06 _audit_creation_method ; Olex2 1.3 (compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132) ; _audit_update_record ; 2020-07-08 deposited with the CCDC. 2024-11-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 7.2425(2) _cell_length_b 26.0431(9) _cell_length_c 6.4409(2) _cell_measurement_reflns_used 8304 _cell_measurement_temperature 292.92(10) _cell_measurement_theta_max 28.5290 _cell_measurement_theta_min 4.2100 _cell_volume 1214.86(7) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment air _diffrn_ambient_temperature 292.92(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2923 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.959 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -61.00 40.00 1.00 7.88 -- 11.79 -57.00 0.00 101 2 \w -20.00 53.00 1.00 7.88 -- 11.79 -99.00-120.00 73 3 \w -16.00 85.00 1.00 7.88 -- 11.79 57.00 -60.00 101 4 \w -16.00 85.00 1.00 7.88 -- 11.79 57.00 150.00 101 5 \w -13.00 86.00 1.00 7.88 -- 11.79 38.00 60.00 99 6 \w -20.00 53.00 1.00 7.88 -- 11.79 -99.00 150.00 73 7 \w -20.00 53.00 1.00 7.88 -- 11.79 -99.00 120.00 73 8 \w -15.00 56.00 1.00 7.88 -- 11.79-105.00 -43.00 71 9 \w 34.00 99.00 1.00 7.88 -- 11.79-178.00 30.00 65 10 \w -20.00 29.00 1.00 7.88 -- -12.03 -99.00 150.00 49 11 \w -20.00 23.00 1.00 7.88 -- 11.79 -99.00 60.00 43 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0244805000 _diffrn_orient_matrix_UB_12 -0.0261066000 _diffrn_orient_matrix_UB_13 0.0151731000 _diffrn_orient_matrix_UB_21 0.0129398000 _diffrn_orient_matrix_UB_22 -0.0029224000 _diffrn_orient_matrix_UB_23 -0.1084820000 _diffrn_orient_matrix_UB_31 0.0939519000 _diffrn_orient_matrix_UB_32 0.0072157000 _diffrn_orient_matrix_UB_33 0.0109892000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0408 _diffrn_reflns_av_unetI/netI 0.0187 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.959 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 25240 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.959 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.775 _diffrn_reflns_theta_min 3.258 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.808 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.80973 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.795 _exptl_crystal_description trapezoid _exptl_crystal_F_000 664 _exptl_crystal_size_max 0.264 _exptl_crystal_size_mid 0.169 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.347 _refine_diff_density_min -0.313 _refine_diff_density_rms 0.058 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 94 _refine_ls_number_reflns 1697 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.0402 _refine_ls_R_factor_gt 0.0339 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.9832P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0764 _refine_ls_wR_factor_ref 0.0793 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1492 _reflns_number_total 1697 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce01066c2.cif _cod_data_source_block cis042_a _cod_database_code 7249650 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C11 H10 N O' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.938 _shelx_estimated_absorpt_t_min 0.815 _reflns_odcompleteness_completeness 99.53 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups 2.a Aromatic/amide H refined with riding coordinates: N1(H1), C4(H4), C6(H6), C5(H5) ; _shelx_res_file ; TITL cis042_a_a.res in Pnma cis042_a.res created by SHELXL-2018/3 at 01:02:18 on 06-Jul-2020 REM Old TITL CIS042_a in Pnma #62 REM SHELXT solution in Pnma: R1 0.087, Rweak 0.161, Alpha 0.018 REM 1.118 for 226 systematic absences, Orientation as input REM Formula found by SHELXT: C5 O3 Cl N CELL 0.71073 7.2425 26.0431 6.4409 90 90 90 ZERR 8 0.0002 0.0009 0.0002 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,-Z SYMM 0.5+X,0.5-Y,0.5-Z SFAC C H K N O UNIT 40 24 8 8 24 L.S. 30 PLAN 10 SIZE 0.08 0.169 0.264 CONF BOND list 4 fmap 2 MORE -1 BOND $H ACTA REM REM REM WGHT 0.029300 0.983200 FVAR 0.51521 K1 3 0.306637 0.544500 0.289411 11.00000 0.02667 0.02531 = 0.02839 0.00043 -0.00082 -0.00404 O1 5 0.428872 0.535460 0.713541 11.00000 0.03768 0.02175 = 0.04347 0.00239 -0.00442 -0.00854 O3 5 0.524728 0.585233 0.976234 11.00000 0.03989 0.03467 = 0.02563 0.00568 0.00050 -0.00317 O2 5 0.571793 0.606776 0.443926 11.00000 0.04852 0.03544 = 0.02500 -0.00573 0.00264 -0.01627 N1 4 0.637748 0.657875 0.720388 11.00000 0.03469 0.01809 = 0.02117 -0.00075 0.00149 -0.00362 AFIX 43 H1 2 0.647802 0.657743 0.853429 11.00000 -1.20000 AFIX 0 C1 1 0.502596 0.574334 0.789768 11.00000 0.01994 0.02029 = 0.02980 0.00367 0.00051 0.00214 C4 1 0.646530 0.750000 0.712542 10.50000 0.02535 0.02095 = 0.02216 0.00000 0.00194 0.00000 AFIX 43 H4 2 0.589264 0.750000 0.841778 10.50000 -1.20000 AFIX 0 C2 1 0.574564 0.614555 0.630669 11.00000 0.02146 0.02077 = 0.02545 -0.00083 0.00155 -0.00076 C3 1 0.689266 0.703693 0.616098 11.00000 0.02459 0.01794 = 0.02573 0.00046 -0.00126 -0.00213 C6 1 0.821205 0.750000 0.331042 10.50000 0.03039 0.02760 = 0.02724 0.00000 0.00720 0.00000 AFIX 43 H6 2 0.880859 0.750000 0.203179 10.50000 -1.20000 AFIX 0 C5 1 0.777811 0.703423 0.424057 11.00000 0.03122 0.02179 = 0.02851 -0.00448 0.00453 0.00026 AFIX 43 H5 2 0.807350 0.672585 0.359268 11.00000 -1.20000 AFIX 0 HKLF 4 REM cis042_a_a.res in Pnma REM wR2 = 0.0793, GooF = S = 1.066, Restrained GooF = 1.066 for all data REM R1 = 0.0339 for 1492 Fo > 4sig(Fo) and 0.0402 for all 1697 data REM 94 parameters refined using 0 restraints END WGHT 0.0293 0.9832 REM Highest difference peak 0.347, deepest hole -0.313, 1-sigma level 0.058 Q1 1 0.5874 0.6594 0.8429 11.00000 0.05 0.35 Q2 1 0.6697 0.6792 0.6631 11.00000 0.05 0.32 Q3 1 0.6735 0.7295 0.6561 11.00000 0.05 0.32 Q4 1 0.5841 0.6390 0.6845 11.00000 0.05 0.28 Q5 1 0.7731 0.7282 0.3842 11.00000 0.05 0.28 Q6 1 0.5210 0.5981 0.7149 11.00000 0.05 0.28 Q7 1 0.7432 0.7025 0.5255 11.00000 0.05 0.27 Q8 1 0.4875 0.6215 0.4731 11.00000 0.05 0.24 Q9 1 0.6913 0.7500 0.7616 10.50000 0.05 0.23 Q10 1 0.3702 0.5402 0.7091 11.00000 0.05 0.22 ; _shelx_res_checksum 72586 _olex2_date_sample_data_collection 2016-08-24 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.206 _oxdiff_exptl_absorpt_empirical_full_min 0.822 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group K1 K 0.30664(5) 0.54450(2) 0.28941(6) 0.02679(12) Uani 1 1 d . . . . . O1 O 0.42887(18) 0.53546(5) 0.7135(2) 0.0343(3) Uani 1 1 d . . . . . O3 O 0.52473(18) 0.58523(5) 0.97623(19) 0.0334(3) Uani 1 1 d . . . . . O2 O 0.57179(19) 0.60678(5) 0.44393(19) 0.0363(3) Uani 1 1 d . . . . . N1 N 0.6377(2) 0.65787(5) 0.7204(2) 0.0247(3) Uani 1 1 d . . . . . H1 H 0.647802 0.657743 0.853429 0.030 Uiso 1 1 calc R U . . . C1 C 0.5026(2) 0.57433(6) 0.7898(3) 0.0233(3) Uani 1 1 d . . . . . C4 C 0.6465(3) 0.750000 0.7125(3) 0.0228(4) Uani 1 2 d S T P . . H4 H 0.589264 0.750000 0.841778 0.027 Uiso 1 2 calc R U P . . C2 C 0.5746(2) 0.61455(6) 0.6307(2) 0.0226(3) Uani 1 1 d . . . . . C3 C 0.6893(2) 0.70369(6) 0.6161(3) 0.0228(3) Uani 1 1 d . . . . . C6 C 0.8212(3) 0.750000 0.3310(4) 0.0284(5) Uani 1 2 d S T P . . H6 H 0.880859 0.750000 0.203179 0.034 Uiso 1 2 calc R U P . . C5 C 0.7778(2) 0.70342(6) 0.4241(3) 0.0272(3) Uani 1 1 d . . . . . H5 H 0.807350 0.672585 0.359268 0.033 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 K1 0.02667(19) 0.02531(19) 0.0284(2) 0.00043(13) -0.00082(14) -0.00404(14) O1 0.0377(7) 0.0217(6) 0.0435(8) 0.0024(5) -0.0044(6) -0.0085(5) O3 0.0399(7) 0.0347(7) 0.0256(6) 0.0057(5) 0.0005(5) -0.0032(6) O2 0.0485(8) 0.0354(7) 0.0250(6) -0.0057(5) 0.0026(6) -0.0163(6) N1 0.0347(8) 0.0181(6) 0.0212(6) -0.0008(5) 0.0015(6) -0.0036(6) C1 0.0199(7) 0.0203(7) 0.0298(8) 0.0037(6) 0.0005(6) 0.0021(6) C4 0.0254(11) 0.0209(10) 0.0222(11) 0.000 0.0019(9) 0.000 C2 0.0215(7) 0.0208(7) 0.0255(8) -0.0008(6) 0.0015(6) -0.0008(6) C3 0.0246(7) 0.0179(7) 0.0257(8) 0.0005(6) -0.0013(6) -0.0021(6) C6 0.0304(12) 0.0276(11) 0.0272(11) 0.000 0.0072(10) 0.000 C5 0.0312(8) 0.0218(7) 0.0285(8) -0.0045(6) 0.0045(7) 0.0003(6) 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' K K 0.2009 0.2494 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag K1 K1 K1 71.889(14) 6_556 2_564 ? K1 K1 K1 95.173(14) 6_656 2_564 ? K1 K1 K1 164.04(2) 6_556 6_656 ? O1 K1 K1 50.04(3) 2_564 6_556 ? O1 K1 K1 47.83(3) 5_666 6_656 ? O1 K1 K1 73.18(3) 5_666 2_564 ? O1 K1 K1 80.06(3) . 6_656 ? O1 K1 K1 140.27(3) . 2_564 ? O1 K1 K1 45.28(3) 2_564 2_564 ? O1 K1 K1 132.03(3) 5_666 6_556 ? O1 K1 K1 115.84(3) . 6_556 ? O1 K1 K1 126.34(3) 2_564 6_656 ? O1 K1 O1 107.38(4) 2_564 . ? O1 K1 O1 74.82(4) 5_666 . ? O1 K1 O1 81.99(3) 2_564 5_666 ? O1 K1 O3 121.09(4) 2_564 1_554 ? O1 K1 O3 85.92(4) 2_564 6_557 ? O1 K1 O2 88.06(4) 2_564 6_556 ? O1 K1 C1 62.45(4) 2_564 5_666 ? O1 K1 C1 20.21(4) 5_666 5_666 ? O1 K1 C1 86.76(4) . 5_666 ? O1 K1 C2 90.73(4) 5_666 . ? O1 K1 C2 42.87(4) . . ? O1 K1 C2 150.02(4) 2_564 . ? O3 K1 K1 117.59(3) 1_554 6_556 ? O3 K1 K1 48.81(3) 6_557 6_556 ? O3 K1 K1 144.19(3) 6_557 6_656 ? O3 K1 K1 120.42(3) 6_557 2_564 ? O3 K1 K1 48.31(3) 1_554 6_656 ? O3 K1 K1 75.88(3) 1_554 2_564 ? O3 K1 O1 142.16(4) 6_557 5_666 ? O3 K1 O1 83.74(4) 1_554 5_666 ? O3 K1 O1 123.09(4) 1_554 . ? O3 K1 O1 74.89(4) 6_557 . ? O3 K1 O3 132.39(5) 6_557 1_554 ? O3 K1 O2 74.51(4) 1_554 6_556 ? O3 K1 O2 67.61(4) 6_557 6_556 ? O3 K1 C1 136.78(4) 6_557 5_666 ? O3 K1 C1 90.43(4) 1_554 5_666 ? O3 K1 C2 86.61(4) 1_554 . ? O3 K1 C2 82.19(4) 6_557 . ? O2 K1 K1 49.28(3) . 6_656 ? O2 K1 K1 77.35(3) 6_556 2_564 ? O2 K1 K1 138.99(3) . 6_556 ? O2 K1 K1 121.94(3) 6_556 6_656 ? O2 K1 K1 47.27(3) 6_556 6_556 ? O2 K1 K1 141.23(3) . 2_564 ? O2 K1 O1 164.85(4) . 2_564 ? O2 K1 O1 87.89(4) . 5_666 ? O2 K1 O1 58.78(4) . . ? O2 K1 O1 138.21(4) 6_556 . ? O2 K1 O1 146.83(4) 6_556 5_666 ? O2 K1 O3 95.39(4) . 6_557 ? O2 K1 O3 68.51(4) . 1_554 ? O2 K1 O2 106.42(5) . 6_556 ? O2 K1 C1 133.68(4) 6_556 5_666 ? O2 K1 C1 108.07(4) . 5_666 ? O2 K1 C2 18.12(4) . . ? O2 K1 C2 112.23(4) 6_556 . ? C1 K1 K1 112.24(3) 5_666 6_556 ? C1 K1 K1 56.41(3) 5_666 2_564 ? C1 K1 K1 65.18(3) 5_666 6_656 ? C1 K1 C2 110.20(4) 5_666 . ? C2 K1 K1 157.21(3) . 2_564 ? C2 K1 K1 62.09(3) . 6_656 ? C2 K1 K1 130.15(3) . 6_556 ? K1 O1 K1 92.29(4) 2_565 . ? K1 O1 K1 105.17(4) 5_666 . ? K1 O1 K1 82.13(3) 2_565 5_666 ? C1 O1 K1 108.10(10) . 5_666 ? C1 O1 K1 116.04(10) . . ? C1 O1 K1 144.65(12) . 2_565 ? K1 O3 K1 82.89(3) 6_657 1_556 ? C1 O3 K1 122.78(11) . 1_556 ? C1 O3 K1 122.48(11) . 6_657 ? K1 O2 K1 83.45(3) . 6_656 ? C2 O2 K1 118.31(11) . . ? C2 O2 K1 128.15(12) . 6_656 ? C2 N1 H1 116.9 . . ? C2 N1 C3 126.17(14) . . ? C3 N1 H1 116.9 . . ? O1 C1 K1 51.69(9) . 5_666 ? O1 C1 C2 115.56(14) . . ? O3 C1 K1 107.32(10) . 5_666 ? O3 C1 O1 128.39(15) . . ? O3 C1 C2 116.05(14) . . ? C2 C1 K1 112.02(9) . 5_666 ? C3 C4 H4 119.9 7_575 . ? C3 C4 H4 119.9 . . ? C3 C4 C3 120.2(2) . 7_575 ? O2 C2 K1 43.57(8) . . ? O2 C2 N1 124.57(15) . . ? O2 C2 C1 122.16(14) . . ? N1 C2 K1 154.96(11) . . ? N1 C2 C1 113.27(13) . . ? C1 C2 K1 82.83(8) . . ? C4 C3 N1 117.32(15) . . ? C4 C3 C5 120.21(15) . . ? C5 C3 N1 122.47(14) . . ? C5 C6 H6 119.1 . . ? C5 C6 H6 119.1 7_575 . ? C5 C6 C5 121.7(2) 7_575 . ? C3 C5 H5 120.6 . . ? C6 C5 C3 118.86(16) . . ? C6 C5 H5 120.6 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag K1 K1 4.0518(4) 2_564 ? K1 K1 3.65667(14) 6_656 ? K1 K1 3.65666(14) 6_556 ? K1 O1 2.8296(14) 5_666 ? K1 O1 2.7358(12) 2_564 ? K1 O1 2.8813(14) . ? K1 O3 2.7729(13) 1_554 ? K1 O3 2.7518(13) 6_557 ? K1 O2 2.7896(14) 6_556 ? K1 O2 2.7035(13) . ? K1 C1 3.4274(16) 5_666 ? K1 C2 3.4533(16) . ? O1 C1 1.245(2) . ? O3 C1 1.244(2) . ? O2 C2 1.220(2) . ? N1 H1 0.8600 . ? N1 C2 1.348(2) . ? N1 C3 1.419(2) . ? C1 C2 1.555(2) . ? C4 H4 0.9300 . ? C4 C3 1.3914(19) . ? C4 C3 1.3914(19) 7_575 ? C3 C5 1.393(2) . ? C6 H6 0.9300 . ? C6 C5 1.389(2) 7_575 ? C6 C5 1.389(2) . ? C5 H5 0.9300 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag K1 O1 C1 K1 -117.79(11) . . . 5_666 ? K1 O1 C1 K1 102.23(18) 2_565 . . 5_666 ? K1 O1 C1 O3 160.37(15) . . . . ? K1 O1 C1 O3 -81.84(19) 5_666 . . . ? K1 O1 C1 O3 20.4(3) 2_565 . . . ? K1 O1 C1 C2 98.74(13) 5_666 . . . ? K1 O1 C1 C2 -19.05(17) . . . . ? K1 O1 C1 C2 -159.03(13) 2_565 . . . ? K1 O3 C1 K1 25.75(13) 6_657 . . 5_666 ? K1 O3 C1 K1 -77.87(11) 1_556 . . 5_666 ? K1 O3 C1 O1 -23.4(2) 1_556 . . . ? K1 O3 C1 O1 80.2(2) 6_657 . . . ? K1 O3 C1 C2 156.01(10) 1_556 . . . ? K1 O3 C1 C2 -100.38(14) 6_657 . . . ? K1 O2 C2 K1 -104.98(14) 6_656 . . . ? K1 O2 C2 N1 104.32(17) 6_656 . . . ? K1 O2 C2 N1 -150.70(13) . . . . ? K1 O2 C2 C1 29.0(2) . . . . ? K1 O2 C2 C1 -76.00(19) 6_656 . . . ? K1 C1 C2 K1 71.06(6) 5_666 . . . ? K1 C1 C2 O2 51.40(19) 5_666 . . . ? K1 C1 C2 N1 -128.89(12) 5_666 . . . ? O1 C1 C2 K1 14.28(13) . . . . ? O1 C1 C2 O2 -5.4(2) . . . . ? O1 C1 C2 N1 174.32(15) . . . . ? O3 C1 C2 K1 -165.22(14) . . . . ? O3 C1 C2 O2 175.11(17) . . . . ? O3 C1 C2 N1 -5.2(2) . . . . ? N1 C3 C5 C6 179.10(18) . . . . ? C4 C3 C5 C6 -0.4(3) . . . . ? C2 N1 C3 C4 142.71(18) . . . . ? C2 N1 C3 C5 -36.8(2) . . . . ? C3 N1 C2 K1 -44.4(3) . . . . ? C3 N1 C2 O2 8.4(3) . . . . ? C3 N1 C2 C1 -171.27(14) . . . . ? C3 C4 C3 N1 -178.44(14) 7_575 . . . ? C3 C4 C3 C5 1.1(3) 7_575 . . . ? C5 C6 C5 C3 -0.3(4) 7_575 . . . ?