#------------------------------------------------------------------------------ #$Date: 2024-09-06 03:15:02 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294513 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249125.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_7249125 loop_ _publ_author_name 'Ocak, Samet' 'Braga, Dario' 'd'Agostino, Simone' _publ_section_title ; Effect of supramolecular complexation of alkali hydrogenselenates with crown ethers and solid-solutions with their hydrogensulfate counterparts on the solid-to-solid phase transition behaviors ; _journal_issue 33 _journal_name_full CrystEngComm _journal_page_first 4525 _journal_page_last 4532 _journal_paper_doi 10.1039/D4CE00514G _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'C12 H25 K O10 Se' _chemical_formula_sum 'C12 H25 K O10 Se' _chemical_formula_weight 447.38 _chemical_name_systematic Cr6KHSeO4 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2024-04-06 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2024-04-22 deposited with the CCDC. 2024-07-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.137(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.3653(5) _cell_length_b 8.5649(6) _cell_length_c 21.5820(14) _cell_measurement_reflns_used 1340 _cell_measurement_temperature 298 _cell_measurement_theta_max 19.4350 _cell_measurement_theta_min 2.0730 _cell_volume 1886.1(2) _computing_cell_refinement 'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)' _computing_data_reduction 'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2016/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 298 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.1385 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.826 _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 -39.00 9.00 1.00 385.00 -- -16.52 -77.00-180.00 48 2 \w -73.00 54.00 1.00 385.00 -- -16.52 0.00 120.00 127 3 \w 1.00 51.00 1.00 385.00 -- 17.46 -99.00 150.00 50 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0115338000 _diffrn_orient_matrix_UB_12 -0.0794342000 _diffrn_orient_matrix_UB_13 -0.0085166000 _diffrn_orient_matrix_UB_21 0.0014235000 _diffrn_orient_matrix_UB_22 0.0189958000 _diffrn_orient_matrix_UB_23 -0.0318590000 _diffrn_orient_matrix_UB_31 0.0685349000 _diffrn_orient_matrix_UB_32 -0.0137568000 _diffrn_orient_matrix_UB_33 0.0051837000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0677 _diffrn_reflns_av_unetI/netI 0.1562 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.826 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 8987 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.826 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 29.322 _diffrn_reflns_theta_min 1.917 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 2.256 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.58438 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023) 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 1.576 _exptl_crystal_description needle _exptl_crystal_F_000 920 _exptl_crystal_preparation solution _exptl_crystal_recrystallization_method 'slow evaporation' _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.500 _refine_diff_density_min -0.397 _refine_diff_density_rms 0.104 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 220 _refine_ls_number_reflns 4269 _refine_ls_number_restraints 356 _refine_ls_restrained_S_all 1.026 _refine_ls_R_factor_all 0.2256 _refine_ls_R_factor_gt 0.0998 _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^)+(0.0739P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1636 _refine_ls_wR_factor_ref 0.2103 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1856 _reflns_number_total 4269 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00514g2.cif _cod_data_source_block K-anhydrous _cod_depositor_comments 'Adding full bibliography for 7249122--7249126.cif.' _cod_database_code 7249125 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula 'C12 O10 K1 Se1 H25' _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 0.896 _shelx_estimated_absorpt_t_min 0.896 _reflns_odcompleteness_completeness 99.95 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All O(H) groups 2. Restrained distances O8-H8 0.85 with sigma of 0.01 K1-C6 3.65 with sigma of 0.02 K1-C10 3.65 with sigma of 0.02 Se1-H8 2.128801 with sigma of 0.02 K1-H8 3.671602 with sigma of 0.02 3. Rigid body (RIGU) restrains O5, Se1, K1, O8, O7, O9, O10, O1, O3, O4, O6, O2, C6, C10, H8, C9, C8, C1, C12, C4, C5, C7, C11, C3, C2, H6A, H6B, H10A, H10B, H9A, H9B, H8A, H8B, H1A, H1B, H12A, H12B, H4A, H4B, H5A, H5B, H7A, H7B, H11A, H11B, H3A, H3B, H2A, H2B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O9, Se1, K1, O8, O7, O10, O5, O1, O3, O4, O6, O2, C6, C10, H8, C9, C8, C1, C12, C4, C5, C7, C11, C3, C2, H6A, H6B, H10A, H10B, H9A, H9B, H8A, H8B, H1A, H1B, H12A, H12B, H4A, H4B, H5A, H5B, H7A, H7B, H11A, H11B, H3A, H3B, H2A, H2B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C10, Se1, K1, O8, O7, O9, O10, O1, O6, O2, O5, O3, O4, C6, H8, C1, C12, C11, C3, C2, C9, C8, C4, C5, C7, H10A, H10B, H6A, H6B, H1A, H1B, H12A, H12B, H11A, H11B, H3A, H3B, H2A, H2B, H9A, H9B, H8A, H8B, H4A, H4B, H5A, H5B, H7A, H7B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 4.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C11(H11A,H11B), C12(H12A,H12B), C4(H4A,H4B), C3(H3A,H3B), C9(H9A, H9B), C7(H7A,H7B), C10(H10A,H10B), C2(H2A,H2B), C8(H8A,H8B), C6(H6A,H6B), C5(H5A,H5B) ; _shelx_res_file ; TITL rerere_a.res in P2(1)/n rerere.res created by SHELXL-2016/6 at 08:50:02 on 06-Apr-2024 REM Old TITL rerere in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.243, Rweak 0.219, Alpha 0.093, Orientation as input REM Formula found by SHELXT: C12 O10 K Se CELL 0.71073 10.3653 8.5649 21.582 90 100.137 90 ZERR 4 0.0005 0.0006 0.0014 0 0.005 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H K O Se UNIT 48 100 4 40 4 DFIX 0.85 0.01 O8 H8 DANG 2.128801 0.02 Se1 H8 DANG 3.671602 0.02 K1 H8 DFIX 3.65 K1 C6 DFIX 3.65 K1 C10 RIGU O5 Se1 K1 O8 O7 O9 O10 O1 O3 O4 O6 O2 C6 C10 H8 C9 C8 C1 C12 C4 C5 C7 = C11 C3 C2 H6A H6B H10A H10B H9A H9B H8A H8B H1A H1B H12A H12B H4A H4B H5A = H5B H7A H7B H11A H11B H3A H3B H2A H2B RIGU O9 Se1 K1 O8 O7 O10 O5 O1 O3 O4 O6 O2 C6 C10 H8 C9 C8 C1 C12 C4 C5 C7 = C11 C3 C2 H6A H6B H10A H10B H9A H9B H8A H8B H1A H1B H12A H12B H4A H4B H5A = H5B H7A H7B H11A H11B H3A H3B H2A H2B RIGU C10 Se1 K1 O8 O7 O9 O10 O1 O6 O2 O5 O3 O4 C6 H8 C1 C12 C11 C3 C2 C9 C8 = C4 C5 C7 H10A H10B H6A H6B H1A H1B H12A H12B H11A H11B H3A H3B H2A H2B H9A = H9B H8A H8B H4A H4B H5A H5B H7A H7B L.S. 200 PLAN 6 SIZE 0.05 0.05 0.05 TEMP 24.85 CONF BOND $H list 4 MORE -1 fmap 2 53 acta 50 REM REM REM WGHT 0.073900 FVAR 0.37550 SE1 5 0.701490 0.099705 0.526981 11.00000 0.05247 0.06721 = 0.05860 0.00968 0.01318 0.01626 K1 3 0.712632 0.256649 0.377365 11.00000 0.05551 0.05723 = 0.05824 0.00072 0.01217 0.00231 O1 4 0.786140 -0.002078 0.312616 11.00000 0.10517 0.06823 = 0.07691 -0.00304 0.02478 0.01569 O6 4 0.981053 0.224149 0.358007 11.00000 0.05770 0.11367 = 0.07159 0.02935 0.00157 0.00666 O2 4 0.523062 0.090483 0.280737 11.00000 0.09459 0.07145 = 0.07461 0.00540 0.00970 -0.01031 O8 4 0.576918 0.186659 0.479563 11.00000 0.06377 0.10690 = 0.08622 0.03544 0.01334 0.01316 H8 2 0.505149 0.161251 0.491674 11.00000 -1.50000 O5 4 0.899566 0.489228 0.413658 11.00000 0.10720 0.07759 = 0.06641 0.00699 -0.00450 -0.02663 O3 4 0.450481 0.352119 0.338958 11.00000 0.06890 0.13434 = 0.08819 0.01383 0.01545 0.01407 O4 4 0.637098 0.580972 0.380257 11.00000 0.12930 0.07447 = 0.07056 -0.01345 0.01183 0.04326 O7 4 0.820681 0.099488 0.490613 11.00000 0.08606 0.16520 = 0.10308 0.05595 0.04472 0.03762 O9 4 0.657572 -0.082765 0.535926 11.00000 0.07858 0.08955 = 0.16650 0.03915 -0.00057 0.00125 O10 4 0.731134 0.178194 0.593789 11.00000 0.16091 0.14361 = 0.09094 -0.03880 -0.02015 0.07245 C1 1 0.691436 -0.076893 0.265374 11.00000 0.14683 0.05748 = 0.06358 -0.01970 0.00191 0.01794 AFIX 23 H1A 2 0.712472 -0.186818 0.262901 11.00000 -1.20000 H1B 2 0.692960 -0.029815 0.224632 11.00000 -1.20000 AFIX 0 C11 1 1.005188 0.056666 0.354990 11.00000 0.06967 0.11217 = 0.10516 0.05668 0.02901 0.03556 AFIX 23 H11A 2 0.994807 0.007689 0.394339 11.00000 -1.20000 H11B 2 1.094131 0.038422 0.348388 11.00000 -1.20000 AFIX 0 C12 1 0.909944 -0.012412 0.301880 11.00000 0.11296 0.07311 = 0.10219 0.02852 0.03840 0.03488 AFIX 23 H12A 2 0.916677 0.042030 0.263166 11.00000 -1.20000 H12B 2 0.931799 -0.121204 0.296711 11.00000 -1.20000 AFIX 0 C4 1 0.361118 0.276813 0.294564 11.00000 0.05387 0.14830 = 0.11504 0.03758 0.01743 0.00096 AFIX 23 H4A 2 0.363245 0.320002 0.253208 11.00000 -1.20000 H4B 2 0.273516 0.290623 0.303733 11.00000 -1.20000 AFIX 0 C3 1 0.394230 0.111248 0.295608 11.00000 0.06901 0.12416 = 0.12023 0.00952 0.01328 -0.03114 AFIX 23 H3A 2 0.391598 0.068516 0.336990 11.00000 -1.20000 H3B 2 0.330528 0.055666 0.265194 11.00000 -1.20000 AFIX 0 C9 1 1.033159 0.460655 0.406589 11.00000 0.08142 0.14519 = 0.08533 -0.01386 -0.00399 -0.05529 AFIX 23 H9A 2 1.092496 0.511494 0.440345 11.00000 -1.20000 H9B 2 1.048421 0.503495 0.366905 11.00000 -1.20000 AFIX 0 C7 1 0.733885 0.665135 0.424303 11.00000 0.21158 0.06630 = 0.06489 -0.02549 -0.00479 0.03068 AFIX 23 H7A 2 0.733755 0.627705 0.466711 11.00000 -1.20000 H7B 2 0.712810 0.775565 0.422927 11.00000 -1.20000 AFIX 0 C10 1 1.058174 0.291139 0.408232 11.00000 0.06576 0.16519 = 0.07977 0.03201 -0.00644 -0.00811 AFIX 23 H10A 2 1.149690 0.271246 0.406710 11.00000 -1.20000 H10B 2 1.038639 0.247112 0.446948 11.00000 -1.20000 AFIX 0 C2 1 0.560988 -0.059136 0.281873 11.00000 0.13598 0.08762 = 0.08237 -0.01580 -0.01196 0.00204 AFIX 23 H2A 2 0.498119 -0.118571 0.252471 11.00000 -1.20000 H2B 2 0.561865 -0.101414 0.323641 11.00000 -1.20000 AFIX 0 C8 1 0.865587 0.641002 0.407383 11.00000 0.17599 0.07533 = 0.08594 -0.01014 -0.01667 -0.02440 AFIX 23 H8A 2 0.864229 0.673889 0.364265 11.00000 -1.20000 H8B 2 0.929827 0.703952 0.434573 11.00000 -1.20000 AFIX 0 C6 1 0.515647 0.581763 0.397831 11.00000 0.16329 0.11308 = 0.09091 0.01398 0.04574 0.06858 AFIX 23 H6A 2 0.490380 0.688422 0.404952 11.00000 -1.20000 H6B 2 0.519857 0.524540 0.436921 11.00000 -1.20000 AFIX 0 C5 1 0.415142 0.508884 0.347986 11.00000 0.08560 0.14906 = 0.14196 0.01470 0.04444 0.05336 AFIX 23 H5A 2 0.329868 0.512392 0.360596 11.00000 -1.20000 H5B 2 0.409843 0.566424 0.308907 11.00000 -1.20000 AFIX 0 HKLF 4 REM rerere_a.res in P2(1)/n REM R1 = 0.0998 for 1856 Fo > 4sig(Fo) and 0.2256 for all 4269 data REM 220 parameters refined using 356 restraints END WGHT 0.0739 0.0000 REM Highest difference peak 0.500, deepest hole -0.397, 1-sigma level 0.104 Q1 1 0.8017 -0.0522 0.2627 11.00000 0.05 0.50 Q2 1 0.6015 0.0606 0.2660 11.00000 0.05 0.48 Q3 1 0.6390 0.0218 0.5635 11.00000 0.05 0.47 Q4 1 0.8673 0.0431 0.3355 11.00000 0.05 0.46 Q5 1 0.9891 0.3400 0.3750 11.00000 0.05 0.43 Q6 1 0.4425 0.2406 0.3247 11.00000 0.05 0.42 ; _shelx_res_checksum 45893 _shelx_hkl_file ; 0 0 2 412.78 13.41 0 0 3 2.02 5.30 0 0 -3 3.52 4.79 0 0 -4 129.83 11.66 0 0 4 136.18 12.11 0 0 -5 -6.40 8.57 0 0 5 2.83 7.80 0 0 6 49.47 11.80 0 0 -6 17.24 9.19 0 0 -7 13.83 10.63 0 0 7 4.34 9.68 0 0 8 823.86 37.78 0 0 -8 777.93 37.12 0 0 -9 -0.97 10.03 0 0 -10 394.05 29.70 0 0 -11 1.04 13.24 0 0 -12 234.05 26.12 0 0 -13 -6.94 10.07 0 0 -14 103.67 20.76 0 0 -15 16.56 15.45 0 0 -16 274.85 32.75 0 0 -17 4.19 12.75 0 0 -18 219.22 32.28 0 0 -19 -3.20 12.68 0 0 -20 170.45 29.20 0 0 -21 -12.85 12.55 0 0 -22 20.99 15.83 0 0 -23 28.67 20.05 0 0 -24 21.17 20.88 0 0 -25 -8.00 15.18 0 0 -26 -15.26 16.49 0 1 0 6.55 3.74 0 -1 0 5.59 3.63 0 -1 1 1243.10 23.76 0 1 -1 1259.62 23.91 0 1 1 1253.45 24.30 0 -1 -1 1199.72 23.94 0 -1 -2 807.77 21.67 0 1 2 785.27 18.44 0 1 2 839.68 21.74 0 -1 -2 775.98 18.06 0 1 3 1318.38 30.38 0 -1 -3 1269.49 24.62 0 -1 -3 1259.08 30.09 0 1 3 1238.35 24.81 0 1 4 1729.86 39.08 0 1 4 1732.82 30.81 0 -1 -4 1665.13 38.29 0 -1 -4 1717.39 30.87 0 -1 -5 9699.96 78.74 0 -1 -5 9794.01 100.08 0 1 5 9999.00 101.76 0 1 6 750.02 30.64 0 -1 -6 718.03 23.71 0 -1 -6 757.64 30.80 0 1 7 8.11 9.42 0 -1 -7 22.44 7.09 0 -1 -7 24.98 9.86 0 -1 -8 12.48 8.73 0 1 8 15.58 11.98 0 -1 -8 13.85 7.50 0 -1 -9 73.68 10.87 0 -1 -9 60.06 13.53 0 1 9 104.35 15.94 0 1 -9 91.91 14.01 0 1 -10 95.21 17.30 0 -1 -10 75.60 15.52 0 -1 -11 259.70 24.68 0 1 -11 307.34 28.04 0 1 -12 137.74 21.18 0 -1 -12 113.29 18.83 0 1 -13 152.31 21.95 0 -1 -13 174.79 22.79 0 1 -14 195.37 27.45 0 -1 -14 193.45 26.45 0 1 -15 117.11 22.54 0 -1 -15 86.36 18.93 0 -1 -16 1.87 7.03 0 1 -16 -0.98 11.49 0 -1 -16 -3.99 12.47 0 -1 -17 76.79 15.10 0 1 -17 95.55 22.90 0 -1 -17 85.43 20.74 0 1 -18 51.34 17.33 0 -1 -18 7.87 13.68 0 -1 -18 2.86 7.78 0 1 -19 117.13 27.03 0 -1 -19 112.83 24.72 0 -1 -19 74.40 15.33 0 -1 -20 14.44 10.04 0 1 -20 7.93 14.40 0 -1 -20 4.20 13.02 0 1 -21 3.20 12.14 0 -1 -21 42.64 18.50 0 -1 -21 36.04 12.63 0 1 -22 20.05 20.36 0 -1 -22 7.41 9.04 0 -1 -22 -3.37 12.59 0 1 -23 32.92 19.70 0 -1 -23 27.60 18.30 0 -1 -24 1.97 17.77 0 1 -24 16.36 17.38 0 -1 -25 17.28 19.99 0 1 -25 41.01 20.26 0 1 -26 39.09 23.39 0 -1 -26 28.14 19.02 0 2 0 852.83 28.17 0 -2 0 856.28 28.08 0 2 -1 8.85 7.34 0 -2 -1 11.19 6.61 0 2 1 12.78 7.06 0 -2 1 3.21 6.78 0 2 2 87.92 10.84 0 2 -2 98.31 11.03 0 -2 -2 84.52 10.58 0 -2 2 76.20 10.91 0 2 3 16.02 6.23 0 2 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-25.66 14.22 -12 -2 0 -4.88 13.75 -12 2 -1 -32.36 16.30 -12 -2 -1 -4.47 14.13 -12 2 -2 -10.24 15.74 -12 -2 -2 -12.79 17.40 -12 2 -3 -19.06 16.09 -12 -2 -3 34.80 19.46 -12 2 -4 7.99 13.82 -12 -2 -4 19.78 18.40 -12 2 -5 -0.09 15.01 -12 -2 -5 1.80 15.39 -12 2 -6 12.59 17.95 12 3 -12 18.47 19.29 12 3 -11 -7.69 18.47 12 3 -10 12.21 20.42 12 3 -9 50.77 23.16 12 3 -8 20.00 19.33 12 3 -7 7.99 15.65 12 3 -6 30.12 21.99 -12 -3 5 52.04 18.44 12 3 -5 -11.79 16.59 -12 -3 4 -3.69 13.04 12 3 -4 9.06 15.69 -12 -3 3 51.79 20.89 12 3 -3 7.60 19.71 -12 -3 2 31.40 18.13 -12 3 2 30.71 13.42 12 3 -2 23.32 19.84 -12 3 1 26.26 15.83 12 3 -1 2.07 16.93 -12 -3 1 -4.05 15.74 -12 3 0 23.63 14.16 -12 -3 0 31.90 17.67 12 3 0 46.67 26.38 -12 3 -1 -41.03 19.32 -12 -3 -1 47.95 21.98 -12 -3 -2 18.88 18.79 -12 3 -2 -84.20 28.95 -12 -3 -3 39.84 21.91 -12 3 -3 -86.45 28.44 -12 -3 -4 33.57 21.84 -12 3 -4 -35.25 23.25 -12 3 -5 -30.52 19.53 12 4 -6 0.02 15.17 12 4 -5 -21.04 16.44 12 4 -4 -12.48 19.67 12 4 -3 42.66 24.87 12 4 -2 1.98 16.72 -12 -4 2 24.38 19.32 -12 4 1 2.93 9.16 -12 -4 1 17.69 17.94 12 4 -1 -10.65 14.71 -12 -4 0 33.16 21.54 -12 -4 -1 20.24 18.42 13 0 -14 12.28 16.54 13 0 -13 38.98 20.29 13 0 -12 9.49 17.69 13 0 -11 22.37 21.08 13 0 -10 -26.53 21.39 13 0 -9 10.02 19.53 13 0 -8 31.25 18.43 13 0 -7 22.42 18.90 13 0 -6 16.46 18.76 -13 0 3 -84.02 25.18 -13 0 2 -65.58 26.00 -13 0 1 -72.00 25.38 -13 0 0 -16.25 15.40 -13 0 -1 69.56 25.48 -13 0 -2 55.21 23.17 -13 0 -3 26.16 20.97 13 -1 -16 15.96 17.02 13 -1 -15 4.23 15.39 13 -1 -14 25.45 15.97 13 -1 -13 17.94 16.66 13 -1 -12 12.94 17.21 13 -1 -11 11.00 13.66 13 -1 -10 17.97 15.92 13 1 -10 14.85 19.83 13 -1 -9 22.48 18.47 13 1 -9 49.56 25.13 13 -1 -8 23.00 21.61 13 1 -8 2.48 14.79 13 1 -7 28.64 20.96 13 1 -6 4.79 17.28 13 1 -5 11.35 15.84 -13 -1 4 35.10 18.60 13 1 -4 -33.68 19.63 -13 -1 3 -9.55 13.56 -13 1 2 30.96 16.34 -13 -1 2 31.98 19.83 -13 1 1 39.72 20.09 -13 -1 1 33.59 20.00 -13 1 0 62.89 22.69 -13 -1 0 7.75 14.25 -13 -1 -1 27.52 18.76 -13 1 -1 83.03 27.12 -13 -1 -2 39.38 19.45 -13 1 -2 59.46 24.16 -13 1 -3 78.75 27.47 13 -2 -13 20.58 15.77 13 -2 -12 30.21 22.60 -13 -2 5 63.59 22.81 -13 -2 4 23.54 17.24 -13 -2 3 42.64 23.52 -13 -2 2 28.06 19.43 -13 -2 1 13.66 13.53 -13 2 1 21.44 14.77 -13 -2 0 5.56 17.76 -13 2 0 10.70 9.38 -13 -2 -1 -1.78 15.70 -13 2 -1 23.41 16.31 -13 2 -2 42.95 19.42 -13 2 -3 8.13 14.40 -13 -3 4 13.21 15.85 -13 -3 3 30.28 18.53 -13 -3 2 30.49 18.30 -13 -3 1 75.20 25.67 -13 3 0 23.29 14.67 -13 3 -1 -13.68 14.96 -13 3 -2 -19.20 18.56 -14 0 1 -38.99 20.73 -14 -1 2 19.26 17.50 0 0 0 0.00 0.00 TITL rerere in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 10.365318 8.564950 21.582015 90.0000 100.1366 90.0000 ZERR 4.00 0.000480 0.000596 0.001399 0.0000 0.0052 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H O K Se UNIT 48.00 100.00 40.00 4.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 16203 _olex2_submission_original_sample_id Cr6KHSeO4_Anh _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 ; _oxdiff_exptl_absorpt_empirical_full_max 1.264 _oxdiff_exptl_absorpt_empirical_full_min 0.738 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 Se1 Se 0.70149(7) 0.09971(11) 0.52698(4) 0.0590(4) Uani 1 1 d D . . . . K1 K 0.71263(15) 0.2566(2) 0.37736(9) 0.0567(6) Uani 1 1 d D . . . . O1 O 0.7861(6) -0.0021(8) 0.3126(3) 0.0824(19) Uani 1 1 d . . . . . O6 O 0.9811(5) 0.2241(9) 0.3580(3) 0.0822(19) Uani 1 1 d . . . . . O2 O 0.5231(6) 0.0905(8) 0.2807(3) 0.0808(18) Uani 1 1 d . . . . . O8 O 0.5769(5) 0.1867(8) 0.4796(3) 0.086(2) Uani 1 1 d D . . . . H8 H 0.5051(15) 0.161(8) 0.492(2) 0.128 Uiso 1 1 d D U . . . O5 O 0.8996(7) 0.4892(9) 0.4137(3) 0.0861(19) Uani 1 1 d . . . . . O3 O 0.4505(6) 0.3521(10) 0.3390(4) 0.097(2) Uani 1 1 d . . . . . O4 O 0.6371(7) 0.5810(8) 0.3803(3) 0.092(2) Uani 1 1 d . . . . . O7 O 0.8207(6) 0.0995(10) 0.4906(3) 0.115(3) Uani 1 1 d . . . . . O9 O 0.6576(6) -0.0828(9) 0.5359(4) 0.114(3) Uani 1 1 d . . . . . O10 O 0.7311(8) 0.1782(11) 0.5938(4) 0.137(3) Uani 1 1 d . . . . . C1 C 0.6914(11) -0.0769(12) 0.2654(5) 0.091(3) Uani 1 1 d . . . . . H1A H 0.712472 -0.186818 0.262901 0.110 Uiso 1 1 calc R U . . . H1B H 0.692960 -0.029815 0.224632 0.110 Uiso 1 1 calc R U . . . C11 C 1.0052(9) 0.0567(14) 0.3550(5) 0.094(3) Uani 1 1 d . . . . . H11A H 0.994807 0.007689 0.394339 0.113 Uiso 1 1 calc R U . . . H11B H 1.094131 0.038422 0.348388 0.113 Uiso 1 1 calc R U . . . C12 C 0.9099(10) -0.0124(13) 0.3019(5) 0.094(3) Uani 1 1 d . . . . . H12A H 0.916677 0.042030 0.263166 0.112 Uiso 1 1 calc R U . . . H12B H 0.931799 -0.121204 0.296711 0.112 Uiso 1 1 calc R U . . . C4 C 0.3611(9) 0.2768(16) 0.2946(6) 0.105(3) Uani 1 1 d . . . . . H4A H 0.363245 0.320002 0.253208 0.127 Uiso 1 1 calc R U . . . H4B H 0.273516 0.290623 0.303733 0.127 Uiso 1 1 calc R U . . . C3 C 0.3942(10) 0.1112(14) 0.2956(6) 0.105(4) Uani 1 1 d . . . . . H3A H 0.391598 0.068516 0.336990 0.126 Uiso 1 1 calc R U . . . H3B H 0.330528 0.055666 0.265194 0.126 Uiso 1 1 calc R U . . . C9 C 1.0332(10) 0.4607(16) 0.4066(6) 0.106(4) Uani 1 1 d . . . . . H9A H 1.092496 0.511494 0.440345 0.127 Uiso 1 1 calc R U . . . H9B H 1.048421 0.503495 0.366905 0.127 Uiso 1 1 calc R U . . . C7 C 0.7339(14) 0.6651(14) 0.4243(6) 0.118(4) Uani 1 1 d . . . . . H7A H 0.733755 0.627705 0.466711 0.141 Uiso 1 1 calc R U . . . H7B H 0.712810 0.775565 0.422927 0.141 Uiso 1 1 calc R U . . . C10 C 1.0582(9) 0.2911(16) 0.4082(6) 0.106(3) Uani 1 1 d D . . . . H10A H 1.149690 0.271246 0.406710 0.127 Uiso 1 1 calc R U . . . H10B H 1.038639 0.247112 0.446948 0.127 Uiso 1 1 calc R U . . . C2 C 0.5610(12) -0.0591(14) 0.2819(6) 0.106(3) Uani 1 1 d . . . . . H2A H 0.498119 -0.118571 0.252471 0.127 Uiso 1 1 calc R U . . . H2B H 0.561865 -0.101414 0.323641 0.127 Uiso 1 1 calc R U . . . C8 C 0.8656(13) 0.6410(14) 0.4074(6) 0.117(4) Uani 1 1 d . . . . . H8A H 0.864229 0.673889 0.364265 0.141 Uiso 1 1 calc R U . . . H8B H 0.929827 0.703952 0.434573 0.141 Uiso 1 1 calc R U . . . C6 C 0.5156(13) 0.5818(14) 0.3978(6) 0.120(4) Uani 1 1 d D . . . . H6A H 0.490380 0.688422 0.404952 0.144 Uiso 1 1 calc R U . . . H6B H 0.519857 0.524540 0.436921 0.144 Uiso 1 1 calc R U . . . C5 C 0.4151(11) 0.5089(17) 0.3480(7) 0.123(4) Uani 1 1 d . . . . . H5A H 0.329868 0.512392 0.360596 0.147 Uiso 1 1 calc R U . . . H5B H 0.409843 0.566424 0.308907 0.147 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 Se1 0.0525(5) 0.0672(7) 0.0586(6) 0.0097(6) 0.0132(4) 0.0163(5) K1 0.0555(10) 0.0572(13) 0.0582(13) 0.0007(10) 0.0122(9) 0.0023(9) O1 0.105(4) 0.068(5) 0.077(5) -0.003(4) 0.025(3) 0.016(4) O6 0.058(3) 0.114(5) 0.072(4) 0.029(4) 0.002(3) 0.007(3) O2 0.095(4) 0.071(4) 0.075(4) 0.005(4) 0.010(3) -0.010(4) O8 0.064(3) 0.107(6) 0.086(5) 0.035(4) 0.013(3) 0.013(4) O5 0.107(4) 0.078(5) 0.066(4) 0.007(4) -0.005(4) -0.027(4) O3 0.069(4) 0.134(6) 0.088(5) 0.014(5) 0.015(3) 0.014(4) O4 0.129(5) 0.074(5) 0.071(5) -0.013(4) 0.012(4) 0.043(4) O7 0.086(4) 0.165(8) 0.103(6) 0.056(5) 0.045(4) 0.038(4) O9 0.079(4) 0.090(5) 0.166(8) 0.039(5) -0.001(4) 0.001(4) O10 0.161(7) 0.144(8) 0.091(5) -0.039(5) -0.020(5) 0.072(6) C1 0.147(7) 0.057(7) 0.064(6) -0.020(6) 0.002(6) 0.018(6) C11 0.070(6) 0.112(7) 0.105(8) 0.057(6) 0.029(5) 0.036(5) C12 0.113(6) 0.073(7) 0.102(8) 0.029(6) 0.038(6) 0.035(6) C4 0.054(6) 0.148(9) 0.115(9) 0.038(8) 0.017(5) 0.001(6) C3 0.069(6) 0.124(8) 0.120(10) 0.010(8) 0.013(6) -0.031(6) C9 0.081(6) 0.145(8) 0.085(8) -0.014(8) -0.004(6) -0.055(6) C7 0.212(9) 0.066(8) 0.065(8) -0.025(6) -0.005(7) 0.031(7) C10 0.066(5) 0.165(9) 0.080(7) 0.032(7) -0.006(5) -0.008(6) C2 0.136(7) 0.088(7) 0.082(8) -0.016(7) -0.012(6) 0.002(7) C8 0.176(9) 0.075(7) 0.086(9) -0.010(7) -0.017(8) -0.024(7) C6 0.163(8) 0.113(9) 0.091(9) 0.014(7) 0.046(6) 0.069(7) C5 0.086(7) 0.149(9) 0.142(11) 0.015(8) 0.044(6) 0.053(7) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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 O8 Se1 K1 54.2(2) . . ? O7 Se1 K1 52.3(3) . . ? O7 Se1 O8 106.5(3) . . ? O7 Se1 O9 108.3(4) . . ? O9 Se1 K1 121.6(3) . . ? O9 Se1 O8 107.1(3) . . ? O10 Se1 K1 130.2(4) . . ? O10 Se1 O8 112.1(4) . . ? O10 Se1 O7 114.4(5) . . ? O10 Se1 O9 108.2(5) . . ? Se1 K1 C10 93.14(19) . . ? Se1 K1 C6 94.2(2) . . ? O1 K1 Se1 102.22(15) . . ? O1 K1 O6 59.9(2) . . ? O1 K1 O2 58.2(2) . . ? O1 K1 O8 115.5(2) . . ? O1 K1 O3 114.6(2) . . ? O1 K1 O4 150.6(2) . . ? O1 K1 O7 87.3(2) . . ? O1 K1 C10 78.7(3) . . ? O1 K1 C6 154.6(3) . . ? O6 K1 Se1 106.44(14) . . ? O6 K1 O2 112.7(2) . . ? O6 K1 C10 21.5(2) . . ? O6 K1 C6 133.3(3) . . ? O2 K1 Se1 109.72(14) . . ? O2 K1 C10 134.1(3) . . ? O2 K1 C6 98.1(3) . . ? O8 K1 Se1 28.15(11) . . ? O8 K1 O6 134.50(18) . . ? O8 K1 O2 94.94(19) . . ? O8 K1 O4 90.7(2) . . ? O8 K1 C10 119.2(2) . . ? O8 K1 C6 72.4(2) . . ? O5 K1 Se1 98.53(15) . . ? O5 K1 O1 118.0(2) . . ? O5 K1 O6 58.2(2) . . ? O5 K1 O2 151.7(2) . . ? O5 K1 O8 110.0(2) . . ? O5 K1 O3 117.4(3) . . ? O5 K1 O4 59.0(2) . . ? O5 K1 O7 87.0(2) . . ? O5 K1 C10 42.1(3) . . ? O5 K1 C6 77.9(3) . . ? O3 K1 Se1 101.25(15) . . ? O3 K1 O6 152.3(2) . . ? O3 K1 O2 56.4(2) . . ? O3 K1 O8 73.15(18) . . ? O3 K1 O4 58.4(2) . . ? O3 K1 O7 127.15(19) . . ? O3 K1 C10 157.3(3) . . ? O3 K1 C6 42.1(3) . . ? O4 K1 Se1 107.14(15) . . ? O4 K1 O6 111.5(2) . . ? O4 K1 O2 109.1(2) . . ? O4 K1 C10 100.7(3) . . ? O4 K1 C6 22.1(2) . . ? O7 K1 Se1 26.02(12) . . ? O7 K1 O6 80.53(18) . . ? O7 K1 O2 119.3(2) . . ? O7 K1 O8 54.16(17) . . ? O7 K1 O4 120.3(2) . . ? O7 K1 C10 69.2(2) . . ? O7 K1 C6 114.6(3) . . ? C6 K1 C10 120.0(3) . . ? C1 O1 K1 119.7(5) . . ? C12 O1 K1 119.3(6) . . ? C12 O1 C1 113.7(9) . . ? C11 O6 K1 106.1(5) . . ? C10 O6 K1 106.9(6) . . ? C10 O6 C11 111.7(9) . . ? C3 O2 K1 108.1(6) . . ? C2 O2 K1 106.9(6) . . ? C2 O2 C3 113.3(9) . . ? Se1 O8 K1 97.6(2) . . ? Se1 O8 H8 108.5(19) . . ? K1 O8 H8 148(3) . . ? C9 O5 K1 118.8(6) . . ? C8 O5 K1 120.2(7) . . ? C8 O5 C9 113.1(9) . . ? C4 O3 K1 124.5(7) . . ? C4 O3 C5 112.5(9) . . ? C5 O3 K1 119.6(7) . . ? C7 O4 K1 109.5(6) . . ? C6 O4 K1 106.0(6) . . ? C6 O4 C7 112.2(9) . . ? Se1 O7 K1 101.7(3) . . ? O1 C1 H1A 109.9 . . ? O1 C1 H1B 109.9 . . ? O1 C1 C2 109.0(9) . . ? H1A C1 H1B 108.3 . . ? C2 C1 H1A 109.9 . . ? C2 C1 H1B 109.9 . . ? O6 C11 H11A 109.9 . . ? O6 C11 H11B 109.9 . . ? O6 C11 C12 109.1(8) . . ? H11A C11 H11B 108.3 . . ? C12 C11 H11A 109.9 . . ? C12 C11 H11B 109.9 . . ? O1 C12 C11 111.2(9) . . ? O1 C12 H12A 109.4 . . ? O1 C12 H12B 109.4 . . ? C11 C12 H12A 109.4 . . ? C11 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? O3 C4 H4A 110.0 . . ? O3 C4 H4B 110.0 . . ? O3 C4 C3 108.6(10) . . ? H4A C4 H4B 108.4 . . ? C3 C4 H4A 110.0 . . ? C3 C4 H4B 110.0 . . ? O2 C3 C4 110.0(8) . . ? O2 C3 H3A 109.7 . . ? O2 C3 H3B 109.7 . . ? C4 C3 H3A 109.7 . . ? C4 C3 H3B 109.7 . . ? H3A C3 H3B 108.2 . . ? O5 C9 H9A 109.8 . . ? O5 C9 H9B 109.8 . . ? O5 C9 C10 109.5(8) . . ? H9A C9 H9B 108.2 . . ? C10 C9 H9A 109.8 . . ? C10 C9 H9B 109.8 . . ? O4 C7 H7A 109.8 . . ? O4 C7 H7B 109.8 . . ? O4 C7 C8 109.2(10) . . ? H7A C7 H7B 108.3 . . ? C8 C7 H7A 109.8 . . ? C8 C7 H7B 109.8 . . ? K1 C10 H10A 160.5 . . ? K1 C10 H10B 76.8 . . ? O6 C10 K1 51.6(4) . . ? O6 C10 C9 108.7(9) . . ? O6 C10 H10A 109.9 . . ? O6 C10 H10B 109.9 . . ? C9 C10 K1 84.8(6) . . ? C9 C10 H10A 109.9 . . ? C9 C10 H10B 109.9 . . ? H10A C10 H10B 108.3 . . ? O2 C2 C1 112.0(11) . . ? O2 C2 H2A 109.2 . . ? O2 C2 H2B 109.2 . . ? C1 C2 H2A 109.2 . . ? C1 C2 H2B 109.2 . . ? H2A C2 H2B 107.9 . . ? O5 C8 C7 110.1(11) . . ? O5 C8 H8A 109.6 . . ? O5 C8 H8B 109.6 . . ? C7 C8 H8A 109.6 . . ? C7 C8 H8B 109.6 . . ? H8A C8 H8B 108.1 . . ? K1 C6 H6A 160.4 . . ? K1 C6 H6B 76.8 . . ? O4 C6 K1 52.0(5) . . ? O4 C6 H6A 109.5 . . ? O4 C6 H6B 109.5 . . ? O4 C6 C5 110.8(10) . . ? H6A C6 H6B 108.1 . . ? C5 C6 K1 85.7(7) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? O3 C5 C6 109.3(10) . . ? O3 C5 H5A 109.8 . . ? O3 C5 H5B 109.8 . . ? C6 C5 H5A 109.8 . . ? C6 C5 H5B 109.8 . . ? H5A C5 H5B 108.3 . . ? 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 Se1 K1 3.518(2) . ? Se1 O8 1.675(6) . ? Se1 O7 1.576(6) . ? Se1 O9 1.649(7) . ? Se1 O10 1.571(8) . ? K1 O1 2.796(7) . ? K1 O6 2.899(6) . ? K1 O2 2.965(7) . ? K1 O8 2.880(6) . ? K1 O5 2.793(7) . ? K1 O3 2.819(7) . ? K1 O4 2.890(7) . ? K1 O7 2.842(7) . ? K1 C10 3.538(9) . ? K1 C6 3.526(10) . ? O1 C1 1.436(11) . ? O1 C12 1.346(11) . ? O6 C11 1.460(12) . ? O6 C10 1.356(12) . ? O2 C3 1.438(11) . ? O2 C2 1.339(11) . ? O8 H8 0.859(10) . ? O5 C9 1.440(12) . ? O5 C8 1.347(13) . ? O3 C4 1.371(13) . ? O3 C5 1.414(14) . ? O4 C7 1.447(13) . ? O4 C6 1.377(12) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 C2 1.466(14) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.497(14) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C4 C3 1.458(14) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.474(15) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 C8 1.488(16) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 C5 1.496(16) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? 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 C2 -30.2(11) . . . . ? K1 O1 C12 C11 34.1(11) . . . . ? K1 O6 C11 C12 59.3(8) . . . . ? K1 O6 C10 C9 -67.0(9) . . . . ? K1 O2 C3 C4 60.7(11) . . . . ? K1 O2 C2 C1 -62.2(10) . . . . ? K1 O5 C9 C10 -25.6(12) . . . . ? K1 O5 C8 C7 39.4(13) . . . . ? K1 O3 C4 C3 29.6(12) . . . . ? K1 O3 C5 C6 -20.7(13) . . . . ? K1 O4 C7 C8 54.8(11) . . . . ? K1 O4 C6 C5 -66.6(10) . . . . ? K1 C6 C5 O3 14.3(9) . . . . ? O1 C1 C2 O2 64.7(12) . . . . ? O6 C11 C12 O1 -65.4(10) . . . . ? O8 Se1 O7 K1 1.3(4) . . . . ? O5 C9 C10 K1 17.4(8) . . . . ? O5 C9 C10 O6 63.9(12) . . . . ? O3 C4 C3 O2 -60.8(12) . . . . ? O4 C7 C8 O5 -64.0(13) . . . . ? O4 C6 C5 O3 60.7(13) . . . . ? O7 Se1 O8 K1 -1.3(4) . . . . ? O9 Se1 O8 K1 -117.0(4) . . . . ? O9 Se1 O7 K1 116.2(4) . . . . ? O10 Se1 O8 K1 124.5(4) . . . . ? O10 Se1 O7 K1 -123.1(4) . . . . ? C1 O1 C12 C11 -175.6(8) . . . . ? C11 O6 C10 K1 -115.6(7) . . . . ? C11 O6 C10 C9 177.3(8) . . . . ? C12 O1 C1 C2 179.7(9) . . . . ? C4 O3 C5 C6 178.9(10) . . . . ? C3 O2 C2 C1 178.9(9) . . . . ? C9 O5 C8 C7 -171.8(9) . . . . ? C7 O4 C6 K1 -119.5(8) . . . . ? C7 O4 C6 C5 173.9(10) . . . . ? C10 O6 C11 C12 175.4(8) . . . . ? C2 O2 C3 C4 178.9(10) . . . . ? C8 O5 C9 C10 -174.8(10) . . . . ? C6 O4 C7 C8 172.2(10) . . . . ? C5 O3 C4 C3 -171.1(9) . . . . ?