#------------------------------------------------------------------------------ #$Date: 2024-12-07 01:28:48 +0200 (Sat, 07 Dec 2024) $ #$Revision: 296728 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249675.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_7249675 loop_ _publ_author_name 'zhang, guofeng' 'Hao, Xue' 'Zou, Yongbin' 'Liu, Shichang' 'Wei, Junjie' 'Dong, Zhen' 'Ye, Zhiwen' _publ_section_title ; Several energetic MOFs based on the N-rich energetic materials and alkali metals: Towards high detonation performances and good stabilities ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00981A _journal_year 2025 _chemical_formula_moiety 'C4 H5 K N12 O' _chemical_formula_sum 'C4 H5 K N12 O' _chemical_formula_weight 276.30 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2024-08-29 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2024-09-21 deposited with the CCDC. 2024-12-05 downloaded from the CCDC. ; _cell_angle_alpha 85.648(2) _cell_angle_beta 73.651(2) _cell_angle_gamma 87.923(2) _cell_formula_units_Z 2 _cell_length_a 6.7583(2) _cell_length_b 7.8975(2) _cell_length_c 9.8534(3) _cell_measurement_reflns_used 3016 _cell_measurement_temperature 223.00 _cell_measurement_theta_max 79.072 _cell_measurement_theta_min 4.688 _cell_volume 503.13(3) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 223.00 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.953 _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0483 _diffrn_reflns_av_unetI/netI 0.0429 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.953 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 6944 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.953 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 79.061 _diffrn_reflns_theta_min 4.688 _diffrn_source_current 1.1 _diffrn_source_power 0.05500000000000001 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 4.827 _exptl_absorpt_correction_T_max 0.7542 _exptl_absorpt_correction_T_min 0.6140 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0915 before and 0.0598 after correction. The Ratio of minimum to maximum transmission is 0.8141. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.824 _exptl_crystal_description block _exptl_crystal_F_000 280 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.327 _refine_diff_density_min -0.442 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 164 _refine_ls_number_reflns 2084 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all 0.0480 _refine_ls_R_factor_gt 0.0391 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.2802P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1035 _refine_ls_wR_factor_ref 0.1105 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1748 _reflns_number_total 2084 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00981a2.cif _cod_data_source_block cu_240822177350_0m _cod_database_code 7249675 _shelx_shelxl_version_number 2018/3 _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 0.619 _shelx_estimated_absorpt_t_min 0.573 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H,H) groups At 1.5 times of: All O(H,H) groups 2.a Rotating group: O1(H1A,H1B) 2.b Aromatic/amide H refined with riding coordinates: C4(H4) 2.c X=CH2 refined with riding coordinates: N8(H8A,H8B) ; _shelx_res_file ; TITL cu_240822177350_0m_a.res in P-1 cu_240822177350_0m.res created by SHELXL-2018/3 at 15:36:20 on 29-Aug-2024 REM Old TITL cu_240822177350_0m in P-1 REM SHELXT solution in P-1: R1 0.209, Rweak 0.013, Alpha 0.020 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C15 N O2 CELL 1.54178 6.7583 7.8975 9.8534 85.648 73.651 87.923 ZERR 2 0.0002 0.0002 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H K N O UNIT 8 10 2 24 2 L.S. 4 0 0 PLAN 5 SIZE 0.11 0.12 0.13 TEMP -50.15 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.054300 0.280200 FVAR 0.73774 K1 3 0.844966 0.052138 0.271972 11.00000 0.05652 0.02509 = 0.02764 -0.00020 -0.01307 0.00101 O1 5 0.624863 0.141779 0.084353 11.00000 0.04712 0.03591 = 0.03299 -0.00199 -0.01054 -0.00361 AFIX 7 H1A 2 0.690247 0.108646 0.001862 11.00000 -1.50000 H1B 2 0.511257 0.086004 0.107849 11.00000 -1.50000 AFIX 0 N1 4 0.760249 0.142611 0.552268 11.00000 0.05467 0.02077 = 0.02692 0.00014 -0.01141 0.00262 C1 1 0.737082 0.301361 0.589683 11.00000 0.02851 0.02015 = 0.02416 0.00234 -0.00749 0.00132 N2 4 0.740361 0.051717 0.676592 11.00000 0.05846 0.02201 = 0.03146 0.00435 -0.01280 -0.00045 C2 1 0.752249 0.610551 0.512935 11.00000 0.02742 0.01917 = 0.02396 0.00012 -0.00723 0.00136 N3 4 0.707271 0.154192 0.779823 11.00000 0.05095 0.02680 = 0.02683 0.00413 -0.00906 0.00197 C3 1 0.772227 0.578434 0.301341 11.00000 0.02775 0.02276 = 0.02188 0.00011 -0.00668 0.00318 N4 4 0.703469 0.316595 0.727023 11.00000 0.04682 0.02418 = 0.02383 0.00232 -0.00885 0.00210 C4 1 0.733181 0.527553 0.063738 11.00000 0.04168 0.02525 = 0.02542 -0.00127 -0.01218 0.00142 AFIX 43 H4 2 0.672974 0.419754 0.083515 11.00000 -1.20000 AFIX 0 N5 4 0.746262 0.441764 0.492576 11.00000 0.03633 0.01854 = 0.01819 0.00006 -0.00686 0.00217 N6 4 0.762201 0.419836 0.351166 11.00000 0.03733 0.02177 = 0.01979 -0.00093 -0.00859 0.00365 N7 4 0.767720 0.701402 0.389942 11.00000 0.03330 0.01938 = 0.02269 0.00016 -0.00881 0.00165 N8 4 0.744360 0.671680 0.636384 11.00000 0.04992 0.01988 = 0.02263 -0.00160 -0.01203 0.00033 AFIX 93 H8A 2 0.749285 0.780686 0.642493 11.00000 -1.20000 H8B 2 0.734271 0.602691 0.711088 11.00000 -1.20000 AFIX 0 N9 4 0.787455 0.618017 0.157155 11.00000 0.03392 0.01917 = 0.02091 0.00167 -0.00758 0.00224 N10 4 0.867063 0.766506 0.090517 11.00000 0.05244 0.02410 = 0.02457 0.00243 -0.01085 -0.00325 N11 4 0.860331 0.762240 -0.039240 11.00000 0.05646 0.02899 = 0.02532 0.00277 -0.01225 -0.00211 N12 4 0.777905 0.614188 -0.059647 11.00000 0.04674 0.03062 = 0.02571 -0.00206 -0.01379 0.00207 HKLF 4 REM cu_240822177350_0m_a.res in P-1 REM wR2 = 0.1105, GooF = S = 1.056, Restrained GooF = 1.056 for all data REM R1 = 0.0391 for 1748 Fo > 4sig(Fo) and 0.0480 for all 2084 data REM 164 parameters refined using 0 restraints END WGHT 0.0542 0.2807 REM Highest difference peak 0.327, deepest hole -0.442, 1-sigma level 0.068 Q1 1 0.9788 0.0651 0.3414 11.00000 0.05 0.33 Q2 1 0.6932 0.0425 0.3183 11.00000 0.05 0.29 Q3 1 0.8872 0.8808 -0.1007 11.00000 0.05 0.24 Q4 1 0.6146 0.1419 -0.0190 11.00000 0.05 0.24 Q5 1 0.9492 0.8865 -0.0230 11.00000 0.05 0.23 ; _shelx_res_checksum 80392 _shelx_hkl_file ; -1 0 0 235.48 11.30 -1 0 0 242.58 11.20 -1 0 0 235.88 10.90 1 0 0 225.58 10.80 1 0 0 231.58 10.80 -2 0 0 9999.00 451.55 -3 0 0 316.67 16.80 3 0 0 317.87 15.20 -4 0 0 459.65 23.70 -4 0 0 428.46 22.20 4 0 0 441.46 21.10 -5 0 0 3.00 1.70 -5 0 0 4.30 2.70 -5 0 0 5.50 1.90 -5 0 0 3.90 2.00 5 0 0 2.60 1.40 -6 0 0 92.29 6.20 -6 0 0 85.09 6.40 -6 0 0 80.99 8.30 6 0 0 73.89 5.00 -7 0 0 4.00 1.70 -7 0 0 4.30 1.70 -8 0 0 37.40 2.60 -8 1 0 28.70 2.20 7 -1 0 12.40 2.20 -7 1 0 10.80 2.10 -7 1 0 12.30 2.20 6 -1 0 196.68 10.50 -6 1 0 207.48 11.90 -6 1 0 215.08 11.80 -6 1 0 187.18 14.30 5 -1 0 1.40 1.30 -5 1 0 1.20 1.40 -5 1 0 -1.30 1.20 -5 1 0 -0.30 1.80 -5 1 0 -0.30 1.70 4 -1 0 1217.78 57.69 -4 1 0 1289.17 57.39 -4 1 0 1178.58 58.19 -4 1 0 1296.07 60.79 3 -1 0 45.90 3.40 -3 1 0 48.00 4.80 -3 1 0 49.30 3.40 -2 1 0 2853.51 130.29 1 -1 0 22.20 1.80 -1 1 0 21.90 1.80 -1 1 0 21.20 2.90 -1 1 0 26.10 2.50 -1 1 0 21.50 2.00 0 -1 0 166.88 7.80 0 1 0 156.28 8.50 0 1 0 161.48 7.80 -1 -1 0 21.00 1.70 -1 -1 0 20.00 1.40 1 1 0 18.90 1.50 -2 -1 0 -0.50 0.80 2 1 0 0.10 0.70 -3 -1 0 23.50 2.80 -4 -1 0 216.58 12.00 -4 -1 0 213.18 11.70 -4 -1 0 231.18 12.90 4 1 0 223.78 11.10 -5 -1 0 13.10 2.30 -5 -1 0 19.60 4.00 -6 -1 0 69.19 5.30 -6 -1 0 66.49 5.50 -7 -1 0 43.60 3.80 -7 -1 0 43.80 3.90 -8 -1 0 0.80 1.10 -8 -1 0 0.40 0.70 -8 2 0 2.10 1.20 -7 2 0 3.40 1.30 -7 2 0 3.20 1.40 6 -2 0 20.50 2.50 -6 2 0 18.70 3.10 -6 2 0 15.70 4.70 -6 2 0 25.00 3.60 5 -2 0 2.40 1.60 -5 2 0 2.60 1.70 -5 2 0 3.70 2.80 -5 2 0 3.40 2.00 -5 2 0 5.10 2.20 4 -2 0 142.99 8.10 4 -2 0 152.88 9.20 -4 2 0 168.38 11.30 -4 2 0 173.88 10.00 -4 2 0 174.28 12.00 -4 2 0 149.69 9.60 -4 2 0 169.68 9.20 3 -2 0 57.69 4.10 -3 2 0 60.19 6.10 -3 2 0 56.49 4.20 -3 2 0 52.79 5.40 -3 2 0 41.80 3.80 2 -2 0 160.58 9.00 -2 2 0 167.48 9.40 -2 2 0 184.98 10.40 -2 2 0 167.38 10.70 -2 2 0 170.28 8.90 0 -2 0 14.50 1.70 0 2 0 12.30 1.60 0 2 0 13.30 2.20 0 2 0 17.60 3.90 2 2 0 -0.30 0.80 -3 -2 0 450.55 21.60 3 2 0 435.16 21.30 -4 -2 0 45.80 4.00 4 2 0 49.00 3.70 -5 -2 0 31.00 3.60 -5 -2 0 33.70 3.60 -6 -2 0 29.20 3.50 -6 -2 0 33.70 4.00 6 2 0 25.40 2.90 -7 -2 0 3.10 1.80 -7 -2 0 2.90 1.20 -8 -2 0 0.80 0.60 -8 -2 0 1.10 1.10 7 -3 0 0.20 1.00 -7 3 0 1.00 1.00 -7 3 0 -0.20 1.30 6 -3 0 21.20 2.60 -6 3 0 16.80 2.70 -6 3 0 16.70 3.20 -6 3 0 23.30 3.20 5 -3 0 87.59 5.90 5 -3 0 79.59 6.70 -5 3 0 105.09 10.20 -5 3 0 96.09 6.90 -5 3 0 107.69 7.50 4 -3 0 80.19 6.00 4 -3 0 89.29 6.50 4 -3 0 78.49 5.20 -4 3 0 105.59 15.60 -4 3 0 99.79 6.80 -4 3 0 101.69 7.00 -4 3 0 93.39 8.90 -4 3 0 86.39 6.40 3 -3 0 265.37 13.90 3 -3 0 281.67 15.10 -3 3 0 301.47 17.30 -3 3 0 292.47 15.80 -3 3 0 298.47 18.00 2 -3 0 869.91 41.10 2 -3 0 805.32 40.00 -2 3 0 887.01 41.20 -2 3 0 923.71 42.70 -2 3 0 886.11 43.60 -2 3 0 857.11 41.90 1 -3 0 213.68 11.40 -1 3 0 227.58 11.60 -1 3 0 212.88 12.10 -1 3 0 214.08 14.10 0 -3 0 242.48 12.40 0 3 0 253.37 13.80 0 3 0 233.28 12.50 0 3 0 242.98 15.80 -1 -3 0 1103.59 51.19 1 3 0 1109.79 51.39 -2 -3 0 0.70 0.80 2 3 0 1.20 1.00 3 3 0 7.40 1.70 3 3 0 5.50 1.20 -4 -3 0 7.10 2.00 -4 -3 0 5.90 1.40 4 3 0 4.00 1.80 4 3 0 5.50 1.20 -5 -3 0 59.59 4.80 -5 -3 0 55.59 4.60 5 3 0 41.90 3.40 -6 -3 0 16.90 2.50 -6 -3 0 19.80 3.00 6 3 0 20.80 2.90 -7 -3 0 -1.20 1.40 -7 -3 0 -0.40 0.90 7 -4 0 7.00 1.40 -7 4 0 4.50 1.60 6 -4 0 75.19 4.60 6 -4 0 73.09 4.60 -6 4 0 71.69 5.10 -6 4 0 63.49 5.60 5 -4 0 2.70 2.00 5 -4 0 3.90 1.40 5 -4 0 0.00 1.20 -5 4 0 6.60 1.80 -5 4 0 4.20 3.50 -5 4 0 3.00 1.60 -5 4 0 7.00 10.60 -5 4 0 4.60 2.10 -5 4 0 1.10 6.80 -5 4 0 3.40 1.70 4 -4 0 30.40 3.00 4 -4 0 36.70 4.70 4 -4 0 40.10 3.30 -4 4 0 41.60 4.40 -4 4 0 40.50 7.30 -4 4 0 39.60 8.30 -4 4 0 38.70 4.50 3 -4 0 88.69 6.80 3 -4 0 88.79 6.30 3 -4 0 89.39 5.40 -3 4 0 88.29 7.40 -3 4 0 94.29 8.50 -3 4 0 97.59 6.90 -3 4 0 102.69 12.10 2 -4 0 2.90 1.60 2 -4 0 3.70 1.00 -2 4 0 4.40 3.00 -2 4 0 3.90 1.70 -2 4 0 1.10 4.90 -2 4 0 3.80 2.00 1 -4 0 3.80 1.10 1 -4 0 3.20 1.40 -1 4 0 3.40 1.70 -1 4 0 5.70 1.30 -1 4 0 5.20 2.00 -1 4 0 5.10 5.60 -1 4 0 7.20 1.90 0 -4 0 211.48 11.70 0 4 0 236.68 13.80 0 4 0 203.48 11.80 0 4 0 200.68 17.40 -1 -4 0 547.75 25.20 1 4 0 498.55 24.30 1 4 0 464.85 22.90 1 4 0 449.56 32.50 2 4 0 669.63 32.70 2 4 0 755.32 34.30 -3 -4 0 13.10 2.30 3 4 0 9.50 3.40 3 4 0 9.00 1.40 -4 -4 0 143.09 10.40 4 4 0 170.88 10.00 4 4 0 162.78 8.30 -5 -4 0 158.78 9.30 -5 -4 0 165.28 9.30 5 4 0 137.69 8.00 -6 -4 0 0.40 1.00 -6 -4 0 -1.20 1.70 6 4 0 0.00 1.10 -7 -4 0 48.00 3.50 -7 -4 0 48.50 3.50 6 -5 0 0.80 1.10 6 -5 0 1.20 1.10 -6 5 0 0.80 1.00 5 -5 0 16.00 2.30 5 -5 0 15.10 2.10 -5 5 0 14.80 2.80 -5 5 0 9.40 2.30 4 -5 0 54.49 4.00 4 -5 0 60.09 6.70 -4 5 0 46.00 7.70 -4 5 0 59.89 5.60 -4 5 0 54.69 6.00 -4 5 0 66.09 11.10 -4 5 0 45.00 4.70 3 -5 0 0.60 1.40 3 -5 0 1.10 1.00 3 -5 0 2.40 1.20 -3 5 0 1.30 2.40 -3 5 0 -6.10 7.60 -3 5 0 2.80 2.40 -3 5 0 1.70 2.00 -3 5 0 2.70 1.30 2 -5 0 151.38 8.50 2 -5 0 154.08 8.40 2 -5 0 162.68 10.40 -2 5 0 159.88 10.20 -2 5 0 151.48 11.30 -2 5 0 139.19 16.50 -2 5 0 173.98 10.60 -2 5 0 152.08 8.20 -2 5 0 167.58 11.50 1 -5 0 4.10 1.20 1 -5 0 6.30 2.60 -1 5 0 5.40 1.20 -1 5 0 1.90 1.80 -1 5 0 1.40 1.50 -1 5 0 -0.60 8.60 -1 5 0 6.60 3.80 -1 5 0 4.40 1.60 -1 5 0 3.50 2.00 0 -5 0 7.20 1.90 0 -5 0 7.90 1.50 0 5 0 8.00 1.40 0 5 0 9.60 4.50 0 5 0 4.40 2.00 0 5 0 9.20 1.50 0 5 0 -3.00 11.80 0 5 0 5.40 1.90 -1 -5 0 136.89 8.40 1 5 0 131.89 9.20 1 5 0 118.79 8.50 1 5 0 131.89 7.20 -2 -5 0 89.79 5.80 2 5 0 83.29 6.60 2 5 0 82.59 5.00 2 5 0 85.49 5.30 -3 -5 0 161.28 9.30 -3 -5 0 159.68 9.30 3 5 0 145.89 8.30 3 5 0 168.08 8.60 3 5 0 157.18 10.30 -4 -5 0 41.30 4.00 -4 -5 0 40.80 4.40 4 5 0 39.80 5.00 4 5 0 45.50 3.60 4 5 0 41.80 3.30 -5 -5 0 15.30 2.90 -5 -5 0 25.40 3.00 5 5 0 22.70 2.50 -6 -5 0 0.80 1.50 -6 -5 0 -1.10 0.90 6 5 0 -0.80 1.60 -7 -5 0 2.40 0.80 6 -6 0 4.00 1.10 6 -6 0 3.30 1.30 5 -6 0 5.80 1.50 5 -6 0 7.50 1.60 -5 6 0 6.30 1.80 4 -6 0 29.60 2.70 4 -6 0 24.40 2.70 4 -6 0 42.40 7.40 -4 6 0 17.70 3.20 -4 6 0 23.30 12.50 -4 6 0 27.90 3.80 -4 6 0 25.00 4.50 3 -6 0 29.90 3.00 3 -6 0 25.80 2.80 3 -6 0 29.50 4.50 -3 6 0 31.50 4.20 -3 6 0 29.10 5.30 -3 6 0 21.90 13.50 2 -6 0 31.50 2.90 2 -6 0 34.30 5.20 2 -6 0 29.10 2.90 -2 6 0 20.40 4.40 -2 6 0 28.40 4.10 -2 6 0 9.70 12.80 -2 6 0 35.30 5.10 -2 6 0 37.50 6.50 -2 6 0 32.10 2.80 1 -6 0 8.40 2.50 1 -6 0 8.70 1.60 -1 6 0 23.50 15.70 -1 6 0 10.00 1.70 -1 6 0 16.40 7.00 -1 6 0 9.40 1.70 -1 6 0 8.00 2.70 -1 6 0 13.00 3.10 0 -6 0 48.10 5.70 0 -6 0 45.40 4.50 0 -6 0 53.39 3.60 0 6 0 46.70 5.70 0 6 0 48.40 3.60 0 6 0 49.20 3.60 -1 -6 0 181.58 10.80 -1 -6 0 188.78 9.80 1 6 0 196.78 10.10 1 6 0 192.28 10.00 1 6 0 185.88 12.10 2 6 0 91.89 5.70 2 6 0 85.79 7.40 2 6 0 88.99 5.50 -3 -6 0 230.38 13.30 -3 -6 0 253.37 13.60 3 6 0 250.67 12.70 3 6 0 260.47 12.80 3 6 0 251.87 15.30 -4 -6 0 0.00 1.90 -4 -6 0 -0.20 1.30 4 6 0 2.30 1.20 4 6 0 2.20 2.80 4 6 0 0.80 1.20 -5 -6 0 55.59 4.40 -5 -6 0 59.59 5.80 5 6 0 60.09 4.00 -6 -6 0 2.50 1.10 6 6 0 5.80 1.10 5 -7 0 9.70 1.40 5 -7 0 11.00 1.50 4 -7 0 124.09 6.80 4 -7 0 132.19 7.10 -4 7 0 118.19 7.10 3 -7 0 98.29 6.70 3 -7 0 99.89 5.90 -3 7 0 87.79 6.20 -3 7 0 102.09 29.90 2 -7 0 196.98 10.30 2 -7 0 191.78 13.00 2 -7 0 188.68 9.90 -2 7 0 185.58 10.00 -2 7 0 194.98 15.50 1 -7 0 464.05 22.30 1 -7 0 447.66 25.00 -1 7 0 457.05 22.20 -1 7 0 469.05 25.90 0 -7 0 7.90 3.30 0 -7 0 12.70 2.00 0 7 0 15.20 2.20 0 7 0 9.00 3.00 0 7 0 10.80 1.90 -1 -7 0 64.89 5.50 -1 -7 0 71.79 4.50 1 7 0 76.49 4.90 1 7 0 71.19 7.00 1 7 0 73.99 4.90 -2 -7 0 7.00 2.20 2 7 0 7.70 1.80 2 7 0 8.30 1.70 2 7 0 12.50 3.30 -3 -7 0 20.70 3.00 3 7 0 31.20 2.70 3 7 0 27.00 2.70 -4 -7 0 16.40 2.50 4 7 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8.00 -3 6 -4 88.29 16.00 -3 6 -4 82.59 12.10 3 -6 4 102.99 7.40 3 -6 4 104.29 6.30 3 -6 4 96.89 12.80 -4 6 -4 12.50 13.40 -4 6 -4 20.00 3.40 4 -6 4 21.80 2.50 4 -6 4 26.50 4.10 -5 6 -4 74.49 6.10 -5 6 -4 61.89 5.30 5 -6 4 71.69 4.60 5 -6 4 65.99 4.20 -6 6 -4 14.20 2.10 -6 6 -4 16.80 2.30 6 -6 4 16.40 1.80 5 5 -4 22.20 2.00 5 5 -4 16.70 1.70 -5 -5 4 14.20 2.20 4 5 -4 45.90 3.30 4 5 -4 41.80 3.40 -4 -5 4 42.20 4.30 3 5 -4 0.30 1.10 3 5 -4 2.10 2.60 3 5 -4 -0.70 1.00 2 5 -4 107.49 6.60 2 5 -4 103.09 8.90 2 5 -4 112.89 6.50 -2 -5 4 94.99 7.40 1 5 -4 61.99 4.40 1 5 -4 62.19 4.30 1 5 -4 54.39 6.60 -1 -5 4 62.39 4.20 -1 -5 4 59.79 6.10 0 5 -4 32.40 4.30 0 5 -4 29.70 2.70 0 5 -4 26.40 4.40 0 5 -4 37.60 20.50 0 -5 4 32.80 4.90 0 -5 4 33.00 3.10 -1 5 -4 1.80 1.10 -1 5 -4 -1.40 1.60 -1 5 -4 -0.90 1.80 1 -5 4 -0.60 1.40 1 -5 4 -0.50 1.00 1 -5 4 0.20 1.00 -2 5 -4 13.80 10.90 -2 5 -4 12.70 1.90 -2 5 -4 14.10 2.80 -2 5 -4 13.90 4.00 2 -5 4 13.00 3.00 2 -5 4 10.60 1.90 2 -5 4 12.00 2.10 -3 5 -4 95.69 13.80 -3 5 -4 104.59 8.80 -3 5 -4 117.39 8.10 -3 5 -4 122.59 10.40 3 -5 4 115.59 6.90 3 -5 4 114.09 6.90 3 -5 4 113.29 8.90 -4 5 -4 1.60 8.60 -4 5 -4 6.30 3.10 -4 5 -4 7.70 2.40 -4 5 -4 6.70 2.60 4 -5 4 8.00 2.60 4 -5 4 7.60 1.80 4 -5 4 4.80 1.30 -5 5 -4 36.90 4.30 -5 5 -4 37.40 4.20 5 -5 4 34.00 3.00 5 -5 4 35.50 3.70 -6 5 -4 8.00 2.20 6 -5 4 7.20 1.50 -7 5 -4 3.10 1.00 -7 5 -4 2.20 1.00 -6 -4 4 3.80 1.20 5 4 -4 0.00 1.10 5 4 -4 0.10 1.00 -5 -4 4 0.30 1.60 -5 -4 4 0.10 0.80 4 4 -4 48.80 3.60 4 4 -4 42.70 3.40 -4 -4 4 38.70 4.50 -4 -4 4 38.20 3.50 3 4 -4 68.19 4.60 3 4 -4 66.19 6.50 3 4 -4 71.49 4.70 -3 -4 4 67.59 5.70 -3 -4 4 60.39 4.80 2 4 -4 6.40 2.40 2 4 -4 8.80 1.70 2 4 -4 7.60 2.00 -2 -4 4 4.20 1.30 1 4 -4 338.67 16.50 1 4 -4 323.57 16.80 1 4 -4 337.17 19.00 -1 -4 4 342.47 16.60 -1 -4 4 356.26 17.60 -1 -4 4 328.67 19.90 0 4 -4 13.10 12.40 0 4 -4 13.20 3.40 0 4 -4 16.40 3.00 0 4 -4 26.90 2.70 0 -4 4 19.00 2.10 0 -4 4 21.50 2.20 0 -4 4 17.00 3.30 -1 4 -4 64.59 4.20 -1 4 -4 58.79 11.50 -1 4 -4 65.39 5.80 -1 4 -4 72.49 7.20 1 -4 4 58.69 4.20 1 -4 4 61.19 4.10 1 -4 4 57.89 5.50 -2 4 -4 4.20 2.10 -2 4 -4 3.20 1.70 -2 4 -4 4.60 1.70 -2 4 -4 4.60 2.40 -2 4 -4 -0.80 6.90 2 -4 4 4.00 1.30 2 -4 4 3.00 2.00 2 -4 4 4.00 1.30 -3 4 -4 113.19 8.80 -3 4 -4 112.79 15.00 -3 4 -4 115.79 8.00 -3 4 -4 109.59 8.70 3 -4 4 117.39 8.30 3 -4 4 110.19 6.60 3 -4 4 110.69 6.70 -4 4 -4 7.90 6.60 -4 4 -4 3.20 2.90 -4 4 -4 4.40 2.00 -4 4 -4 3.90 1.90 4 -4 4 3.70 1.90 4 -4 4 5.20 1.40 4 -4 4 5.50 2.80 -5 4 -4 42.60 6.80 -5 4 -4 62.39 5.60 -5 4 -4 49.10 5.40 5 -4 4 55.09 6.80 5 -4 4 55.09 4.10 5 -4 4 49.80 4.80 -6 4 -4 4.40 1.90 -6 4 -4 4.20 1.80 6 -4 4 4.10 1.40 -7 4 -4 0.70 1.00 -7 4 -4 1.30 1.20 7 -4 4 3.90 1.20 6 3 -4 30.00 2.30 -6 -3 4 25.10 2.60 -6 -3 4 23.60 2.30 5 3 -4 -0.60 1.10 5 3 -4 1.30 1.40 -5 -3 4 0.20 1.80 -5 -3 4 0.70 1.00 4 3 -4 166.48 11.40 4 3 -4 173.98 9.40 4 3 -4 179.28 9.60 -4 -3 4 179.58 10.20 -4 -3 4 174.08 10.40 3 3 -4 101.59 6.20 3 3 -4 113.89 7.50 3 3 -4 107.99 8.30 -3 -3 4 103.49 7.10 -3 -3 4 100.09 6.80 2 3 -4 62.99 4.00 2 3 -4 54.99 4.20 -2 -3 4 55.39 3.80 -2 -3 4 45.60 5.00 -2 -3 4 61.99 4.80 1 3 -4 476.55 24.70 1 3 -4 476.95 22.90 1 3 -4 477.45 22.60 -1 -3 4 459.85 22.80 -1 -3 4 501.85 23.40 -1 -3 4 466.95 24.30 0 3 -4 23.80 4.20 0 3 -4 25.40 2.20 0 3 -4 23.20 8.60 0 3 -4 24.40 3.30 0 -3 4 23.60 2.20 0 -3 4 20.60 2.90 -1 3 -4 245.78 12.70 -1 3 -4 245.98 13.60 -1 3 -4 225.08 15.90 -1 3 -4 258.97 17.80 1 -3 4 238.98 12.10 1 -3 4 243.88 13.50 -2 3 -4 37.80 4.00 -2 3 -4 40.20 4.30 -2 3 -4 48.50 7.90 -2 3 -4 42.60 4.10 2 -3 4 40.30 3.10 2 -3 4 50.79 4.40 -3 3 -4 10.60 3.00 -3 3 -4 7.60 5.30 -3 3 -4 9.80 2.70 3 -3 4 4.70 1.80 3 -3 4 6.50 1.50 3 -3 4 6.20 2.10 -4 3 -4 264.47 14.10 -4 3 -4 269.97 17.00 -4 3 -4 261.27 16.40 -4 3 -4 270.87 15.10 4 -3 4 241.28 14.10 4 -3 4 238.78 12.80 4 -3 4 232.48 12.80 -5 3 -4 13.40 3.80 -5 3 -4 15.70 3.10 -5 3 -4 20.80 4.00 5 -3 4 16.40 3.00 5 -3 4 17.00 2.30 -6 3 -4 111.79 7.90 -6 3 -4 114.79 8.30 6 -3 4 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183.28 9.30 1 0 10 169.18 9.50 -2 0 -10 38.40 16.50 2 0 10 24.30 3.50 2 0 10 22.90 2.70 -3 0 -10 1.10 13.20 -3 0 -10 3.80 3.10 3 0 10 4.30 1.30 -4 0 -10 10.40 2.70 4 0 10 13.90 2.00 4 0 10 11.70 1.70 -5 0 -10 9.10 2.20 5 0 10 14.10 1.80 -6 0 -10 0.40 0.90 6 0 10 0.20 0.90 3 -1 -10 0.70 0.70 2 -1 -10 7.90 1.20 1 -1 -10 24.70 2.50 -1 1 10 25.50 2.10 0 -1 -10 11.80 1.70 0 1 10 10.20 1.60 1 1 10 110.29 6.20 -2 -1 -10 57.89 18.60 2 1 10 87.99 5.60 2 1 10 93.39 5.60 -3 -1 -10 1.80 2.00 -3 -1 -10 11.40 12.80 3 1 10 2.70 1.20 -4 -1 -10 29.20 4.00 4 1 10 25.80 2.40 4 1 10 33.00 2.80 -5 -1 -10 25.00 3.80 5 1 10 30.40 2.50 -6 -1 -10 0.10 0.90 2 -2 -10 6.00 1.00 1 -2 -10 28.60 2.40 -1 2 10 31.00 2.30 0 -2 -10 11.40 2.30 0 2 10 13.30 1.80 1 2 10 55.19 3.70 1 2 10 51.39 3.90 -2 -2 -10 29.30 4.30 -2 -2 -10 32.80 16.30 2 2 10 38.30 3.20 2 2 10 41.50 4.20 3 2 10 16.60 2.20 3 2 10 15.70 2.00 -4 -2 -10 1.20 1.70 4 2 10 2.60 1.20 4 2 10 0.90 1.10 -5 -2 -10 0.40 1.30 5 2 10 0.40 0.90 -6 -2 -10 22.60 3.00 6 2 10 28.50 2.30 2 -3 -10 0.50 0.60 1 -3 -10 3.40 1.00 -1 3 10 6.10 1.00 0 -3 -10 56.19 3.30 1 3 10 22.90 2.50 1 3 10 24.30 2.30 -2 -3 -10 156.18 11.30 2 3 10 186.08 9.40 2 3 10 186.68 9.50 -3 -3 -10 43.10 5.20 3 3 10 52.49 3.70 3 3 10 48.70 3.50 -4 -3 -10 21.10 4.40 4 3 10 21.80 2.10 4 3 10 23.20 2.40 -5 -3 -10 3.90 1.90 5 3 10 4.90 1.20 -6 -3 -10 0.10 0.80 -1 4 10 44.60 2.60 0 4 10 44.70 3.10 -1 -4 -10 1.60 1.80 1 4 10 4.10 1.60 1 4 10 6.60 1.40 -2 -4 -10 67.39 6.50 2 4 10 87.39 5.00 2 4 10 89.19 4.90 -3 -4 -10 70.09 6.70 3 4 10 93.99 5.10 3 4 10 84.69 4.90 -4 -4 -10 0.70 1.50 4 4 10 0.80 1.00 4 4 10 0.50 1.00 -5 -4 -10 10.50 2.50 5 4 10 18.00 1.70 -6 -4 -10 3.60 1.30 0 5 10 0.30 0.70 -1 -5 -10 1.90 1.60 1 5 10 3.80 1.00 -2 -5 -10 1.10 1.40 2 5 10 0.80 0.90 2 5 10 1.10 0.90 -3 -5 -10 31.90 4.00 3 5 10 42.50 2.80 3 5 10 36.40 2.60 -4 -5 -10 2.00 1.50 4 5 10 2.60 1.00 4 5 10 3.30 1.20 -5 -5 -10 2.00 1.20 1 6 10 20.50 1.50 -2 -6 -10 0.80 1.20 2 6 10 6.10 0.90 3 6 10 23.90 1.60 -4 -6 -10 16.60 2.30 2 -4 11 9.90 1.10 3 -4 11 30.40 1.80 1 -3 11 8.10 1.00 2 -3 11 65.39 3.80 3 -3 11 1.00 0.90 0 -2 11 2.00 0.70 1 -2 11 0.60 0.70 2 -2 11 4.40 1.10 3 -2 11 53.79 3.40 3 -2 11 54.69 3.90 4 -2 11 0.30 0.60 4 -2 11 0.00 0.90 0 -1 11 41.10 2.60 1 -1 11 2.60 1.00 2 -1 11 11.60 1.90 2 -1 11 15.20 1.80 3 -1 11 104.79 5.90 3 -1 11 101.59 5.80 4 -1 11 0.40 0.60 4 -1 11 -0.10 0.80 0 0 11 13.40 1.50 1 0 11 1.20 0.90 2 0 11 2.80 1.40 2 0 11 2.90 1.20 3 0 11 36.30 2.90 3 0 11 42.90 3.00 4 0 11 80.89 5.60 4 0 11 80.29 4.60 5 0 11 8.60 1.30 0 1 11 63.19 3.80 1 1 11 46.30 3.40 2 1 11 5.50 1.40 3 1 11 52.09 3.50 3 1 11 44.70 3.20 4 1 11 21.60 2.80 4 1 11 20.30 1.80 -5 -1 -11 3.30 1.20 0 2 11 1.40 0.80 1 2 11 4.60 1.20 2 2 11 19.40 2.00 2 2 11 17.90 2.00 3 2 11 1.30 1.00 3 2 11 0.80 0.80 4 2 11 72.29 4.60 -5 -2 -11 14.10 2.10 0 3 11 3.50 0.80 1 3 11 87.99 5.00 2 3 11 7.20 1.20 2 3 11 7.20 1.30 3 3 11 11.60 1.50 3 3 11 12.30 1.60 4 3 11 31.80 2.10 -5 -3 -11 5.10 1.40 0 4 11 0.10 0.50 1 4 11 19.40 1.60 2 4 11 12.40 1.40 -3 -4 -11 0.10 1.10 3 4 11 0.20 0.70 3 4 11 0.00 1.40 -4 -4 -11 1.70 1.20 4 4 11 7.30 1.10 1 5 11 0.60 0.50 2 5 11 33.20 2.10 3 5 11 0.00 0.50 2 -2 12 3.20 0.70 3 -2 12 17.80 1.50 1 -1 12 14.40 1.30 2 -1 12 11.90 1.20 3 -1 12 0.70 0.60 1 0 12 0.90 0.60 2 0 12 18.50 2.10 3 0 12 21.40 1.70 1 1 12 43.80 2.60 2 1 12 43.90 3.00 3 1 12 1.10 0.70 1 2 12 0.80 0.50 2 2 12 0.10 0.60 3 2 12 16.80 1.40 1 3 12 -0.70 0.40 2 3 12 6.10 0.80 3 3 12 11.20 1.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 72195 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.84497(9) 0.05214(6) 0.27197(5) 0.03628(18) Uani 1 1 d . . . . . O1 O 0.6249(3) 0.1418(2) 0.08435(18) 0.0388(4) Uani 1 1 d . . . . . H1A H 0.690247 0.108646 0.001862 0.058 Uiso 1 1 d R U . . . H1B H 0.511257 0.086004 0.107849 0.058 Uiso 1 1 d R U . . . N1 N 0.7602(4) 0.1426(2) 0.5523(2) 0.0343(5) Uani 1 1 d . . . . . C1 C 0.7371(3) 0.3014(3) 0.5897(2) 0.0245(4) Uani 1 1 d . . . . . N2 N 0.7404(4) 0.0517(2) 0.6766(2) 0.0376(5) Uani 1 1 d . . . . . C2 C 0.7522(3) 0.6106(3) 0.5129(2) 0.0236(4) Uani 1 1 d . . . . . N3 N 0.7073(3) 0.1542(2) 0.7798(2) 0.0356(5) Uani 1 1 d . . . . . C3 C 0.7722(3) 0.5784(3) 0.3013(2) 0.0244(4) Uani 1 1 d . . . . . N4 N 0.7035(3) 0.3166(2) 0.7270(2) 0.0321(4) Uani 1 1 d . . . . . C4 C 0.7332(4) 0.5276(3) 0.0637(2) 0.0303(5) Uani 1 1 d . . . . . H4 H 0.672974 0.419754 0.083515 0.036 Uiso 1 1 calc R U . . . N5 N 0.7463(3) 0.4418(2) 0.49258(18) 0.0246(4) Uani 1 1 d . . . . . N6 N 0.7622(3) 0.4198(2) 0.35117(18) 0.0263(4) Uani 1 1 d . . . . . N7 N 0.7677(3) 0.7014(2) 0.38994(19) 0.0251(4) Uani 1 1 d . . . . . N8 N 0.7444(3) 0.6717(2) 0.6364(2) 0.0304(4) Uani 1 1 d . . . . . H8A H 0.749285 0.780686 0.642493 0.037 Uiso 1 1 calc R U . . . H8B H 0.734271 0.602691 0.711088 0.037 Uiso 1 1 calc R U . . . N9 N 0.7875(3) 0.6180(2) 0.15715(18) 0.0249(4) Uani 1 1 d . . . . . N10 N 0.8671(3) 0.7665(2) 0.0905(2) 0.0338(5) Uani 1 1 d . . . . . N11 N 0.8603(4) 0.7622(3) -0.0392(2) 0.0370(5) Uani 1 1 d . . . . . N12 N 0.7779(3) 0.6142(3) -0.0596(2) 0.0337(5) Uani 1 1 d . . . . . 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 0.0565(4) 0.0251(3) 0.0276(3) -0.00020(19) -0.0131(2) 0.0010(2) O1 0.0471(10) 0.0359(9) 0.0330(9) -0.0020(7) -0.0105(8) -0.0036(7) N1 0.0547(13) 0.0208(9) 0.0269(10) 0.0001(7) -0.0114(9) 0.0026(8) C1 0.0285(11) 0.0202(10) 0.0242(10) 0.0023(8) -0.0075(8) 0.0013(8) N2 0.0585(14) 0.0220(9) 0.0315(10) 0.0044(8) -0.0128(9) -0.0005(9) C2 0.0274(10) 0.0192(10) 0.0240(10) 0.0001(8) -0.0072(8) 0.0014(8) N3 0.0509(13) 0.0268(10) 0.0268(10) 0.0041(8) -0.0091(9) 0.0020(9) C3 0.0278(10) 0.0228(10) 0.0219(10) 0.0001(8) -0.0067(8) 0.0032(8) N4 0.0468(12) 0.0242(9) 0.0238(9) 0.0023(7) -0.0088(8) 0.0021(8) C4 0.0417(13) 0.0253(11) 0.0254(11) -0.0013(8) -0.0122(9) 0.0014(9) N5 0.0363(10) 0.0185(8) 0.0182(8) 0.0001(6) -0.0069(7) 0.0022(7) N6 0.0373(10) 0.0218(9) 0.0198(8) -0.0009(7) -0.0086(7) 0.0037(7) N7 0.0333(10) 0.0194(8) 0.0227(9) 0.0002(7) -0.0088(7) 0.0017(7) N8 0.0499(12) 0.0199(9) 0.0226(9) -0.0016(7) -0.0120(8) 0.0003(8) N9 0.0339(10) 0.0192(8) 0.0209(8) 0.0017(6) -0.0076(7) 0.0022(7) N10 0.0524(13) 0.0241(9) 0.0246(9) 0.0024(7) -0.0108(9) -0.0033(8) N11 0.0565(14) 0.0290(10) 0.0253(10) 0.0028(8) -0.0123(9) -0.0021(9) N12 0.0467(12) 0.0306(10) 0.0257(9) -0.0021(8) -0.0138(8) 0.0021(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 O1 K1 N1 127.23(6) . . ? O1 K1 N2 148.53(6) . 2_756 ? O1 K1 N3 129.27(6) . 2_756 ? O1 K1 N6 83.97(5) . . ? O1 K1 N7 111.82(5) . 1_545 ? O1 K1 N10 71.88(6) . 1_545 ? O1 K1 N11 76.28(6) . 2_765 ? N1 K1 N2 81.60(6) . 2_756 ? N1 K1 N3 103.26(6) . 2_756 ? N1 K1 N6 57.76(5) . . ? N1 K1 N7 86.76(5) . 1_545 ? N1 K1 N10 144.58(6) . 1_545 ? N1 K1 N11 121.80(6) . 2_765 ? N2 K1 N3 23.35(5) 2_756 2_756 ? N6 K1 N2 106.43(5) . 2_756 ? N6 K1 N3 125.91(6) . 2_756 ? N7 K1 N2 78.43(5) 1_545 2_756 ? N7 K1 N3 71.38(5) 1_545 2_756 ? N7 K1 N6 142.00(5) 1_545 . ? N7 K1 N10 57.84(5) 1_545 1_545 ? N10 K1 N2 91.49(6) 1_545 2_756 ? N10 K1 N3 68.76(6) 1_545 2_756 ? N10 K1 N6 154.89(5) 1_545 . ? N11 K1 N2 77.17(6) 2_765 2_756 ? N11 K1 N3 72.91(6) 2_765 2_756 ? N11 K1 N6 77.60(5) 2_765 . ? N11 K1 N7 138.49(6) 2_765 1_545 ? N11 K1 N10 89.80(6) 2_765 1_545 ? K1 O1 H1A 109.6 . . ? K1 O1 H1B 109.5 . . ? H1A O1 H1B 104.4 . . ? C1 N1 K1 124.00(14) . . ? C1 N1 N2 102.98(18) . . ? N2 N1 K1 132.99(14) . . ? N1 C1 N5 123.10(19) . . ? N4 C1 N1 114.39(19) . . ? N4 C1 N5 122.51(19) . . ? N1 N2 K1 112.96(16) . 2_756 ? N3 N2 K1 89.26(15) . 2_756 ? N3 N2 N1 109.88(18) . . ? N7 C2 N5 109.25(18) . . ? N8 C2 N5 124.35(19) . . ? N8 C2 N7 126.40(19) . . ? N2 N3 K1 67.40(13) . 2_756 ? N2 N3 N4 109.66(18) . . ? N4 N3 K1 119.27(15) . 2_756 ? N6 C3 N7 119.00(19) . . ? N6 C3 N9 119.78(19) . . ? N7 C3 N9 121.22(18) . . ? C1 N4 N3 103.10(18) . . ? N9 C4 H4 125.6 . . ? N12 C4 H4 125.6 . . ? N12 C4 N9 108.8(2) . . ? C2 N5 C1 129.08(18) . . ? C2 N5 N6 110.14(16) . . ? N6 N5 C1 120.70(17) . . ? C3 N6 K1 144.62(14) . . ? C3 N6 N5 99.87(16) . . ? N5 N6 K1 113.73(11) . . ? C2 N7 K1 138.62(14) . 1_565 ? C2 N7 C3 101.72(17) . . ? C3 N7 K1 118.95(13) . 1_565 ? C2 N8 H8A 120.0 . . ? C2 N8 H8B 120.0 . . ? H8A N8 H8B 120.0 . . ? C4 N9 C3 130.05(19) . . ? C4 N9 N10 108.59(18) . . ? N10 N9 C3 121.35(18) . . ? N9 N10 K1 116.35(13) . 1_565 ? N11 N10 K1 131.77(14) . 1_565 ? N11 N10 N9 105.77(19) . . ? N10 N11 K1 121.32(16) . 2_765 ? N10 N11 N12 111.27(18) . . ? N12 N11 K1 120.96(14) . 2_765 ? C4 N12 N11 105.54(19) . . ? 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 O1 2.7212(18) . ? K1 N1 2.801(2) . ? K1 N2 3.058(2) 2_756 ? K1 N3 3.312(2) 2_756 ? K1 N6 3.0553(18) . ? K1 N7 2.9276(18) 1_545 ? K1 N10 2.957(2) 1_545 ? K1 N11 2.916(2) 2_765 ? O1 H1A 0.8638 . ? O1 H1B 0.8638 . ? N1 C1 1.325(3) . ? N1 N2 1.347(3) . ? C1 N4 1.322(3) . ? C1 N5 1.400(3) . ? N2 N3 1.313(3) . ? C2 N5 1.367(3) . ? C2 N7 1.340(3) . ? C2 N8 1.329(3) . ? N3 N4 1.349(3) . ? C3 N6 1.307(3) . ? C3 N7 1.348(3) . ? C3 N9 1.407(3) . ? C4 H4 0.9400 . ? C4 N9 1.342(3) . ? C4 N12 1.311(3) . ? N5 N6 1.391(2) . ? N8 H8A 0.8700 . ? N8 H8B 0.8700 . ? N9 N10 1.351(3) . ? N10 N11 1.295(3) . ? N11 N12 1.365(3) . ? 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 N1 C1 N4 -178.23(15) . . . . ? K1 N1 C1 N5 2.1(3) . . . . ? K1 N1 N2 K1 79.7(2) . . . 2_756 ? K1 N1 N2 N3 177.69(17) . . . . ? K1 N2 N3 N4 114.43(17) 2_756 . . . ? K1 N3 N4 C1 74.1(2) 2_756 . . . ? K1 N10 N11 K1 57.5(3) 1_565 . . 2_765 ? K1 N10 N11 N12 -150.51(17) 1_565 . . . ? K1 N11 N12 C4 152.43(16) 2_765 . . . ? N1 C1 N4 N3 0.4(3) . . . . ? N1 C1 N5 C2 -170.5(2) . . . . ? N1 C1 N5 N6 5.9(3) . . . . ? N1 N2 N3 K1 -114.2(2) . . . 2_756 ? N1 N2 N3 N4 0.2(3) . . . . ? C1 N1 N2 K1 -97.90(18) . . . 2_756 ? C1 N1 N2 N3 0.0(3) . . . . ? C1 N5 N6 K1 -9.5(2) . . . . ? C1 N5 N6 C3 -178.15(19) . . . . ? N2 N1 C1 N4 -0.3(3) . . . . ? N2 N1 C1 N5 180.0(2) . . . . ? N2 N3 N4 C1 -0.4(3) . . . . ? C2 N5 N6 K1 167.51(13) . . . . ? C2 N5 N6 C3 -1.1(2) . . . . ? C3 N9 N10 K1 -24.6(2) . . . 1_565 ? C3 N9 N10 N11 179.5(2) . . . . ? N4 C1 N5 C2 9.8(4) . . . . ? N4 C1 N5 N6 -173.8(2) . . . . ? C4 N9 N10 K1 155.51(14) . . . 1_565 ? C4 N9 N10 N11 -0.3(3) . . . . ? N5 C1 N4 N3 -179.9(2) . . . . ? N5 C2 N7 K1 -170.19(15) . . . 1_565 ? N5 C2 N7 C3 -0.6(2) . . . . ? N6 C3 N7 K1 171.97(15) . . . 1_565 ? N6 C3 N7 C2 -0.2(3) . . . . ? N6 C3 N9 C4 22.8(3) . . . . ? N6 C3 N9 N10 -157.1(2) . . . . ? N7 C2 N5 C1 177.8(2) . . . . ? N7 C2 N5 N6 1.2(2) . . . . ? N7 C3 N6 K1 -161.05(17) . . . . ? N7 C3 N6 N5 0.8(3) . . . . ? N7 C3 N9 C4 -157.2(2) . . . . ? N7 C3 N9 N10 22.9(3) . . . . ? N8 C2 N5 C1 -2.0(4) . . . . ? N8 C2 N5 N6 -178.6(2) . . . . ? N8 C2 N7 K1 9.6(4) . . . 1_565 ? N8 C2 N7 C3 179.2(2) . . . . ? N9 C3 N6 K1 18.9(4) . . . . ? N9 C3 N6 N5 -179.17(19) . . . . ? N9 C3 N7 K1 -8.0(3) . . . 1_565 ? N9 C3 N7 C2 179.83(19) . . . . ? N9 C4 N12 N11 -0.5(3) . . . . ? N9 N10 N11 K1 -152.00(14) . . . 2_765 ? N9 N10 N11 N12 0.0(3) . . . . ? N10 N11 N12 C4 0.3(3) . . . . ? N12 C4 N9 C3 -179.3(2) . . . . ? N12 C4 N9 N10 0.5(3) . . . . ?