#------------------------------------------------------------------------------ #$Date: 2024-09-06 03:15:02 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294513 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249122.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_7249122 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, 2(H2 O)' _chemical_formula_sum 'C12 H29 K O12 Se' _chemical_formula_weight 483.41 _chemical_name_systematic Crown6KHSeO4_2H2O _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2024-04-22 deposited with the CCDC. 2024-07-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.351(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.4882(5) _cell_length_b 17.5369(5) _cell_length_c 8.4421(3) _cell_measurement_reflns_used 2354 _cell_measurement_temperature 293 _cell_measurement_theta_max 25.8630 _cell_measurement_theta_min 3.6650 _cell_volume 2110.04(12) _computing_cell_refinement 'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2016/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 16.1340 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.829 _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 -13.00 1.00 30.00 -- -17.75 -77.00-180.00 26 2 \w -48.00 41.00 1.00 30.00 -- 18.92 -19.00 -30.00 89 3 \w -47.00 40.00 1.00 30.00 -- 18.92 -38.00-120.00 87 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0440 _diffrn_reflns_av_unetI/netI 0.0581 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.829 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 4271 _diffrn_reflns_point_group_measured_fraction_full 0.635 _diffrn_reflns_point_group_measured_fraction_max 0.512 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 29.249 _diffrn_reflns_theta_min 3.379 _exptl_absorpt_coefficient_mu 2.030 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.67828 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022) 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 1.522 _exptl_crystal_description plate _exptl_crystal_F_000 1000 _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 0.768 _refine_diff_density_min -0.368 _refine_diff_density_rms 0.096 _refine_ls_abs_structure_details ; Flack x determined using 466 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.029(16) _refine_ls_extinction_coef 0.0107(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2016/6 (Sheldrick 2016)' _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 230 _refine_ls_number_reflns 2952 _refine_ls_number_restraints 311 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.0620 _refine_ls_R_factor_gt 0.0541 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+1.1518P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1402 _refine_ls_wR_factor_ref 0.1453 _reflns_Friedel_coverage 0.233 _reflns_Friedel_fraction_full 0.271 _reflns_Friedel_fraction_max 0.194 _reflns_number_gt 2513 _reflns_number_total 2952 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00514g2.cif _cod_data_source_block K-hydrated _cod_depositor_comments 'Adding full bibliography for 7249122--7249126.cif.' _cod_database_code 7249122 _shelx_shelxl_version_number 2016/6 _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 0.905 _shelx_estimated_absorpt_t_min 0.905 _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, All O(H,H) groups 2. Restrained distances O7-H7 0.85 with sigma of 0.01 Se01-H7 2.037497 with sigma of 0.02 K1-H7 3.679595 with sigma of 0.02 3. Rigid body (RIGU) restrains K1, Se01, O10, O8, O9, O7, O4, O2, O6, O3, O5, O1, H7, C7, C6, C2, C3, C11, C10, C5, C4, C8, C9, C12, C1, H7A, H7B, H6A, H6B, H2A, H2B, H3A, H3B, H11A, H11B, H10A, H10B, H5A, H5B, H4A, H4B, H8A, H8B, H9A, H9B, H12A, H12B, H1A, H1B, O11, H11C, H11D, O12, H12C, H12D with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 4.a Everything fixed: O12, H12C, H12D, H11C, H11D 4.b Secondary CH2 refined with riding coordinates: C12(H12A,H12B), C1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C8(H8A,H8B), C11(H11A, H11B), C9(H9A,H9B), C4(H4A,H4B), C7(H7A,H7B), C10(H10A,H10B), C3(H3A,H3B), C6(H6A,H6B) ; _shelx_res_file ; TITL sssss_crystal1_a.res in Cc sssss_crystal1.res created by SHELXL-2016/6 at 09:33:30 on 14-Feb-2024 REM Old TITL sssss_crystal1 in Cc REM SHELXT solution in Cc REM R1 0.099, Rweak 0.229, Alpha 0.004, Orientation as input REM Flack x = 0.082 ( 0.015 ) from Parsons' quotients REM Formula found by SHELXT: C15 O9 K Se CELL 0.71073 14.4882 17.5369 8.4421 90 100.351 90 ZERR 4 0.0005 0.0005 0.0003 0 0.003 0 LATT -7 SYMM +X,-Y,0.5+Z SFAC C H K O Se UNIT 48 116 4 48 4 DFIX 0.85 0.01 O7 H7 DANG 2.037497 0.02 Se01 H7 DANG 3.679595 0.02 K1 H7 RIGU K1 Se01 O10 O8 O9 O7 O4 O2 O6 O3 O5 O1 H7 C7 C6 C2 C3 C11 C10 C5 C4 C8 = C9 C12 C1 H7A H7B H6A H6B H2A H2B H3A H3B H11A H11B H10A H10B H5A H5B H4A = H4B H8A H8B H9A H9B H12A H12B H1A H1B O11 H11C H11D O12 H12C H12D L.S. 10 0 0 PLAN 7 SIZE 0.05 0.05 0.05 TEMP 19.85 CONF BOND $H list 4 MORE -1 fmap 2 53 acta 50 REM REM REM WGHT 0.088000 1.151800 EXTI 0.010750 FVAR 0.34585 SE01 5 0.469449 0.351610 0.678087 11.00000 0.05614 0.05261 = 0.04730 -0.00284 0.01200 0.00563 K1 3 0.497228 0.166842 0.531818 11.00000 0.04739 0.04623 = 0.04037 0.00409 0.01103 0.00285 O6 4 0.422893 0.071660 0.755591 11.00000 0.09551 0.06105 = 0.07570 0.01566 0.03230 0.01107 O3 4 0.569993 0.178972 0.236541 11.00000 0.10375 0.05692 = 0.05655 0.00539 0.03296 -0.01315 O4 4 0.379715 0.200782 0.243569 11.00000 0.09763 0.08985 = 0.05491 -0.00339 -0.01040 0.02622 O1 4 0.615320 0.062358 0.761699 11.00000 0.06687 0.07881 = 0.05192 0.00411 0.00226 0.00397 O10 4 0.393713 0.418415 0.589588 11.00000 0.06535 0.07764 = 0.09986 0.02155 -0.01523 0.01052 O5 4 0.303701 0.118618 0.475085 11.00000 0.04725 0.07989 = 0.09321 -0.00507 0.02383 0.00602 O2 4 0.689922 0.143389 0.529003 11.00000 0.04918 0.08498 = 0.08433 -0.00984 0.01379 -0.00165 AFIX 1 O12 4 0.608200 0.561200 0.869200 11.00000 0.10438 0.12288 = 0.10659 0.01818 0.05726 -0.00115 AFIX 1 H12C 2 0.598500 0.602800 0.943900 11.00000 -1.50000 AFIX 1 H12D 2 0.554100 0.553700 0.782100 11.00000 -1.50000 AFIX 0 O8 4 0.542337 0.329765 0.561359 11.00000 0.08176 0.08821 = 0.08157 -0.01565 0.04341 -0.00045 O9 4 0.526269 0.391367 0.840518 11.00000 0.08863 0.13630 = 0.06488 -0.04062 -0.00700 0.02423 C12 1 0.569447 0.047839 0.897832 11.00000 0.10150 0.07677 = 0.04116 0.01485 0.02288 0.01629 AFIX 23 H12A 2 0.564879 0.094993 0.955985 11.00000 -1.20000 H12B 2 0.606614 0.012126 0.970619 11.00000 -1.20000 AFIX 0 O7 4 0.408089 0.280063 0.704517 11.00000 0.11659 0.07404 = 0.10406 -0.00320 0.06145 -0.01546 H7 2 0.378526 0.289673 0.781569 11.00000 -1.50000 C1 1 0.698493 0.096974 0.803569 11.00000 0.07713 0.08149 = 0.08631 0.01983 -0.00118 0.00285 AFIX 23 H1A 2 0.736939 0.068663 0.889792 11.00000 -1.20000 H1B 2 0.689231 0.147876 0.842860 11.00000 -1.20000 AFIX 0 C2 1 0.748363 0.101924 0.660993 11.00000 0.03388 0.08232 = 0.11528 0.01405 0.00790 0.00860 AFIX 23 H2A 2 0.807833 0.128070 0.692441 11.00000 -1.20000 H2B 2 0.761006 0.051001 0.625440 11.00000 -1.20000 AFIX 0 O11 4 0.475479 0.550758 0.601789 11.00000 0.18027 0.08352 = 0.10954 0.02018 0.03316 -0.02372 AFIX 1 H11C 2 0.486100 0.584300 0.511000 11.00000 -1.50000 AFIX 1 H11D 2 0.447900 0.498900 0.570500 11.00000 -1.50000 AFIX 0 C5 1 0.523569 0.234169 0.143187 11.00000 0.17067 0.06600 = 0.07400 0.01483 0.03447 0.00156 AFIX 23 H5A 2 0.549877 0.240738 0.046213 11.00000 -1.20000 H5B 2 0.528176 0.282239 0.200913 11.00000 -1.20000 AFIX 0 C8 1 0.253758 0.176677 0.371278 11.00000 0.05011 0.09445 = 0.12069 0.01776 -0.00696 0.01490 AFIX 23 H8A 2 0.264142 0.225954 0.423635 11.00000 -1.20000 H8B 2 0.187008 0.166015 0.354188 11.00000 -1.20000 AFIX 0 C11 1 0.475781 0.016557 0.843959 11.00000 0.09753 0.06957 = 0.07329 0.02366 0.04229 0.01147 AFIX 23 H11A 2 0.479119 -0.028485 0.778538 11.00000 -1.20000 H11B 2 0.447900 0.002339 0.935930 11.00000 -1.20000 AFIX 0 C9 1 0.273375 0.111100 0.615782 11.00000 0.05432 0.08470 = 0.10787 -0.01044 0.03540 -0.01425 AFIX 23 H9A 2 0.207049 0.098697 0.595334 11.00000 -1.20000 H9B 2 0.281548 0.158954 0.674249 11.00000 -1.20000 AFIX 0 C4 1 0.671275 0.196368 0.271621 11.00000 0.10577 0.10377 = 0.06082 -0.01316 0.04399 -0.05827 AFIX 23 H4A 2 0.680936 0.247100 0.317376 11.00000 -1.20000 H4B 2 0.696410 0.195258 0.172619 11.00000 -1.20000 AFIX 0 C7 1 0.284721 0.179609 0.215136 11.00000 0.08807 0.10638 = 0.09028 0.00228 -0.02559 0.03750 AFIX 23 H7A 2 0.276945 0.130091 0.163253 11.00000 -1.20000 H7B 2 0.247740 0.216550 0.145294 11.00000 -1.20000 AFIX 0 C10 1 0.324845 0.051913 0.711396 11.00000 0.08028 0.09684 = 0.08417 0.00653 0.04917 -0.02058 AFIX 23 H10A 2 0.318791 0.004613 0.650851 11.00000 -1.20000 H10B 2 0.298604 0.044042 0.808052 11.00000 -1.20000 AFIX 0 C3 1 0.720782 0.139871 0.386016 11.00000 0.07401 0.10799 = 0.10413 -0.01064 0.02913 -0.04513 AFIX 23 H3A 2 0.710035 0.089093 0.340910 11.00000 -1.20000 H3B 2 0.787709 0.149806 0.403617 11.00000 -1.20000 AFIX 0 C6 1 0.421522 0.208819 0.100739 11.00000 0.14360 0.08881 = 0.04155 0.01032 0.00433 0.05157 AFIX 23 H6A 2 0.386219 0.245995 0.029141 11.00000 -1.20000 H6B 2 0.418204 0.160409 0.044418 11.00000 -1.20000 AFIX 0 HKLF 4 REM sssss_crystal1_a.res in Cc REM R1 = 0.0541 for 2513 Fo > 4sig(Fo) and 0.0620 for all 2952 data REM 230 parameters refined using 311 restraints END WGHT 0.0880 1.1518 REM Highest difference peak 0.768, deepest hole -0.368, 1-sigma level 0.096 Q1 1 0.4892 0.0788 0.8001 11.00000 0.05 0.77 Q2 1 0.6606 0.0803 0.7043 11.00000 0.05 0.49 Q3 1 0.6758 0.1665 0.4295 11.00000 0.05 0.47 Q4 1 0.5360 0.5267 0.5763 11.00000 0.05 0.47 Q5 1 0.5106 0.1819 0.1858 11.00000 0.05 0.45 Q6 1 0.3323 0.0858 0.5769 11.00000 0.05 0.44 Q7 1 0.2577 0.1412 0.4821 11.00000 0.05 0.44 ; _shelx_res_checksum 35697 _shelx_hkl_file ; -12 8 8 20.89 6.83 -12 12 7 20.01 6.04 -11 5 8 10.14 4.62 -11 5 9 21.18 7.01 -11 7 7 9.92 4.36 -11 7 8 60.61 6.98 -11 9 6 15.58 4.50 -11 9 7 7.83 5.42 -11 9 8 36.08 6.97 -11 11 6 46.02 6.26 -11 11 7 8.68 5.15 -11 13 5 7.63 4.42 -11 13 6 20.23 5.18 -11 13 7 26.01 6.00 -11 15 5 12.92 4.57 -11 15 5 27.99 5.36 -11 15 6 5.94 4.93 -11 17 4 25.78 5.43 -10 2 9 70.99 8.33 -10 4 7 59.49 6.50 -10 4 8 24.43 5.87 -10 4 9 30.72 7.11 -10 6 6 122.54 8.58 -10 6 7 23.34 5.61 -10 6 8 -1.12 5.33 -10 6 9 6.59 5.32 -10 8 5 8.91 3.97 -10 8 6 7.05 4.50 -10 8 7 88.74 8.04 -10 8 8 23.56 6.27 -10 10 4 101.08 7.17 -10 10 5 44.20 5.74 -10 10 6 83.50 7.44 -10 10 7 46.95 6.30 -10 10 8 15.28 5.36 -10 12 4 51.35 5.38 -10 12 5 24.42 5.03 -10 12 6 21.51 4.86 -10 12 7 45.93 6.30 -10 12 8 5.90 5.50 -10 14 4 13.35 4.12 -10 14 5 2.58 3.89 -10 14 5 0.02 3.63 -10 14 6 35.03 5.77 -10 14 7 17.68 5.95 -10 16 4 28.51 5.15 -10 16 5 11.78 4.42 -10 16 5 16.42 4.96 -10 16 6 10.92 4.89 -10 18 4 0.05 4.51 -10 18 5 5.55 4.64 -9 1 7 78.20 7.09 -9 1 8 58.04 6.28 -9 1 9 27.86 5.95 -9 1 10 22.71 6.28 -9 3 6 49.38 5.81 -9 3 7 17.70 5.12 -9 3 8 167.89 11.07 -9 3 9 19.05 6.01 -9 5 5 349.83 16.30 -9 5 6 40.58 4.86 -9 5 7 122.74 9.11 -9 5 8 4.05 4.36 -9 5 9 25.28 5.86 -9 7 4 382.42 16.66 -9 7 5 220.17 11.70 -9 7 6 56.53 6.28 -9 7 7 4.81 4.27 -9 7 8 90.51 8.60 -9 9 4 45.65 4.94 -9 9 5 81.34 6.82 -9 9 6 27.03 5.18 -9 9 7 45.10 6.52 -9 9 8 70.97 7.24 -9 11 3 87.46 6.18 -9 11 4 30.05 4.45 -9 11 5 198.24 11.04 -9 11 5 207.33 9.96 -9 11 6 41.20 5.76 -9 11 7 28.24 5.57 -9 11 8 2.92 4.37 -9 13 3 60.00 5.20 -9 13 4 20.44 4.14 -9 13 5 5.26 3.25 -9 13 5 4.47 3.97 -9 13 6 23.66 5.27 -9 13 7 10.50 4.89 -9 13 8 12.19 5.82 -9 15 4 25.49 4.66 -9 15 4 21.33 4.13 -9 15 5 32.26 5.08 -9 15 5 29.40 4.90 -9 15 6 8.40 4.70 -9 15 7 12.03 5.53 -9 17 4 28.07 5.58 -9 17 5 4.27 4.35 -9 17 5 17.04 4.95 -9 17 6 9.45 4.75 -9 19 3 26.32 5.70 -9 19 4 0.95 4.37 -8 0 7 -1.65 4.02 -8 0 8 19.91 5.22 -8 0 9 -0.05 4.57 -8 0 10 23.39 6.36 -8 -2 5 198.71 7.28 -8 2 5 233.89 11.13 -8 2 6 79.93 6.44 -8 2 7 113.52 8.35 -8 2 8 11.63 4.86 -8 2 9 108.17 9.01 -8 2 10 4.12 4.66 -8 4 4 199.91 9.96 -8 -4 4 178.23 7.54 -8 4 5 59.29 5.93 -8 4 6 183.89 10.40 -8 4 7 57.49 5.67 -8 4 8 37.71 6.08 -8 4 9 30.22 6.26 -8 4 10 18.54 6.58 -8 6 3 264.62 12.40 -8 6 4 365.83 16.11 -8 6 5 117.26 7.76 -8 6 6 208.59 9.10 -8 6 6 250.27 12.02 -8 6 7 17.72 4.52 -8 6 8 3.71 3.74 -8 6 9 6.62 5.40 -8 8 3 290.40 12.96 -8 8 4 21.11 3.93 -8 8 5 47.61 5.19 -8 8 6 32.58 4.43 -8 8 6 20.59 3.06 -8 8 7 60.90 6.40 -8 8 8 40.99 5.73 -8 8 9 65.56 7.85 -8 10 3 6.61 2.85 -8 10 4 221.51 11.11 -8 10 5 39.04 3.88 -8 10 5 38.96 4.75 -8 10 6 53.87 5.97 -8 10 6 42.53 4.34 -8 10 7 32.86 5.63 -8 10 8 16.26 5.30 -8 12 2 82.63 5.49 -8 12 3 73.12 5.50 -8 12 4 40.77 4.77 -8 12 5 101.29 6.81 -8 12 5 108.38 7.47 -8 12 6 34.29 5.35 -8 12 6 19.61 4.00 -8 12 7 53.76 6.09 -8 12 8 1.52 4.15 -8 14 2 105.48 6.37 -8 14 3 51.10 4.74 -8 14 4 68.27 5.68 -8 14 4 75.16 6.10 -8 14 5 13.16 3.78 -8 14 5 18.78 4.52 -8 14 6 22.46 4.88 -8 14 7 19.38 5.21 -8 16 3 11.38 3.61 -8 16 4 56.27 6.02 -8 16 4 43.16 5.09 -8 16 5 68.11 6.41 -8 16 5 72.23 6.80 -8 16 6 16.09 5.07 -8 16 7 7.15 4.81 -8 18 3 14.59 5.15 -8 18 4 21.27 5.40 -8 18 5 31.24 6.08 -8 18 6 -1.52 4.55 -8 20 2 18.35 5.92 -8 20 3 4.07 5.42 -8 20 4 11.57 5.44 -7 1 4 324.48 14.17 -7 1 5 644.94 25.04 -7 -1 6 49.37 5.15 -7 1 6 57.38 5.39 -7 1 7 195.33 10.80 -7 -1 7 193.53 10.55 -7 -1 8 44.24 5.29 -7 1 8 38.81 5.41 -7 1 9 17.27 4.37 -7 -1 9 11.10 4.21 -7 1 10 21.04 5.95 -7 -1 10 25.90 6.02 -7 3 3 301.49 14.04 -7 3 4 304.47 13.41 -7 -3 4 298.00 10.92 -7 3 5 74.02 3.33 -7 3 5 68.48 6.04 -7 3 6 65.51 6.14 -7 3 7 60.29 6.23 -7 3 8 188.23 11.11 -7 -3 9 10.88 4.62 -7 3 9 18.28 4.99 -7 3 10 38.10 6.87 -7 -3 10 29.20 5.51 -7 -5 2 16.05 1.97 -7 5 3 310.17 14.11 -7 5 4 21.83 3.65 -7 -5 4 15.05 1.82 -7 5 5 961.76 34.29 -7 5 5 903.37 31.54 -7 5 6 17.17 3.63 -7 5 7 112.84 8.30 -7 5 8 3.52 4.59 -7 5 9 19.13 4.60 -7 5 10 6.03 4.61 -7 7 2 924.19 33.06 -7 -7 2 913.07 31.75 -7 7 3 117.24 7.00 -7 7 4 314.48 13.88 -7 7 5 105.47 7.12 -7 7 5 99.60 5.31 -7 7 6 108.55 5.62 -7 7 6 123.64 8.11 -7 7 7 10.69 3.55 -7 7 8 117.61 8.71 -7 7 9 21.67 4.91 -7 -9 2 288.82 11.11 -7 9 2 300.69 12.53 -7 9 3 264.83 11.88 -7 9 4 273.64 12.54 -7 9 5 159.90 9.13 -7 9 5 163.46 7.94 -7 9 6 79.88 5.21 -7 9 6 81.66 6.87 -7 9 7 54.73 6.33 -7 9 8 60.91 7.02 -7 11 2 15.87 2.77 -7 11 3 148.01 7.95 -7 11 4 9.77 3.26 -7 11 5 154.42 8.11 -7 11 5 145.13 8.79 -7 11 6 100.96 6.54 -7 11 6 96.03 7.46 -7 11 7 47.11 6.10 -7 11 8 15.80 5.31 -7 13 2 136.38 7.24 -7 13 3 25.61 3.58 -7 13 4 104.85 7.03 -7 13 4 111.63 7.20 -7 13 5 33.54 4.76 -7 13 5 37.10 4.50 -7 13 6 48.01 5.52 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3.09 1 -5 -4 45.06 2.95 1 5 -4 51.26 3.32 1 -5 -3 347.44 13.79 1 5 -3 367.02 13.52 1 -5 -2 14.10 2.35 1 5 -2 15.13 1.45 1 -5 -1 2251.81 85.47 1 5 -1 2825.14 85.25 1 5 0 1137.20 31.08 1 -5 0 752.36 30.36 1 -5 1 2032.28 68.28 1 5 1 2099.25 69.06 1 -5 2 43.61 2.52 1 5 3 809.35 29.06 1 -5 3 807.19 27.29 1 -5 4 140.35 5.77 1 5 4 129.58 7.11 1 -5 5 335.70 12.59 1 5 5 323.17 13.98 1 -5 6 33.62 3.10 1 5 6 41.63 4.40 1 -5 7 334.18 13.43 1 5 7 320.78 14.88 1 -5 8 2.27 2.49 1 5 8 6.18 3.77 1 5 9 24.38 4.76 1 5 10 1.64 4.19 1 7 -5 114.34 5.61 1 7 -4 642.69 22.36 1 7 -4 635.46 22.17 1 7 -3 124.20 4.63 1 7 -3 137.25 5.42 1 7 -1 247.53 9.49 1 -7 -1 204.60 9.51 1 7 0 576.65 20.91 1 -7 1 286.44 10.68 1 7 1 295.45 11.54 1 7 1 297.23 11.59 1 -7 2 1427.92 48.09 1 7 2 1452.71 49.35 1 7 3 249.21 10.73 1 7 4 587.49 22.47 1 7 5 104.87 6.45 1 -7 5 94.37 4.43 1 -7 6 104.24 5.12 1 7 6 112.84 7.11 1 -7 7 74.29 4.39 1 7 7 73.81 6.19 1 7 8 32.33 4.95 1 7 9 18.59 5.24 1 9 -5 377.03 13.74 1 9 -5 378.36 14.13 1 9 -4 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720.77 28.52 2 -4 0 8.08 1.10 2 -4 0 9.32 1.48 2 -4 1 30.50 2.47 2 4 2 223.15 8.86 2 -4 2 206.67 7.26 2 4 3 1254.83 43.59 2 -4 3 1300.89 42.37 2 4 4 88.95 5.38 2 -4 4 85.65 4.28 2 -4 5 139.17 6.42 2 4 5 155.24 7.94 2 -4 6 159.47 7.41 2 4 6 167.88 8.74 2 4 7 1.16 3.38 2 -4 7 2.32 2.13 2 4 8 71.64 6.19 2 -4 8 67.62 5.11 2 4 9 42.28 5.54 2 4 10 6.06 4.45 2 6 -5 211.85 8.80 2 6 -4 348.03 12.77 2 6 -4 326.96 12.16 2 6 -3 26.40 1.47 2 6 -3 26.63 2.15 2 6 -3 22.04 2.17 2 -6 -2 570.15 20.65 2 6 -2 535.33 19.55 2 -6 -1 1338.74 49.38 2 6 -1 1550.73 49.21 2 -6 0 937.49 34.89 2 6 0 1047.09 35.60 2 -6 0 1007.49 35.51 2 -6 1 612.19 21.50 2 6 2 1143.57 40.87 2 -6 2 1369.90 39.92 2 -6 3 72.34 2.90 2 6 3 70.31 4.59 2 -6 3 67.71 3.93 2 6 4 14.05 2.96 2 -6 4 9.90 1.26 2 -6 5 174.64 7.20 2 6 5 179.36 9.28 2 -6 6 190.25 8.09 2 6 6 183.99 9.96 2 -6 7 71.06 4.51 2 6 7 70.95 6.16 2 6 8 98.84 7.70 2 6 9 18.83 5.17 2 8 -5 285.53 10.83 2 8 -4 196.33 6.86 2 8 -4 189.47 7.99 2 8 -4 183.45 8.32 2 8 -3 882.42 31.48 2 8 -3 901.51 30.78 2 8 -2 117.80 6.02 2 -8 -1 41.72 3.07 2 8 -1 47.06 3.53 2 -8 0 117.93 5.61 2 8 0 116.97 5.98 2 8 1 76.39 4.65 2 -8 1 69.00 3.66 2 -8 2 613.89 21.33 2 8 2 587.82 22.58 2 -8 3 855.20 30.04 2 8 3 894.10 31.35 2 8 4 274.68 12.42 2 -8 5 160.53 6.28 2 8 5 167.64 9.22 2 -8 6 32.88 2.47 2 8 6 31.63 4.32 2 8 7 22.12 4.85 2 8 8 6.32 4.52 2 8 9 30.03 6.25 2 10 -6 247.46 10.81 2 10 -5 13.52 2.59 2 10 -4 217.46 9.90 2 10 -4 223.80 8.84 2 10 -3 81.49 5.01 2 10 -3 72.97 3.82 2 10 -2 452.92 17.67 2 -10 -1 211.23 8.88 2 10 -1 195.12 9.49 2 10 0 973.23 36.10 2 -10 0 1046.38 35.27 2 -10 1 341.77 12.77 2 10 1 335.75 13.53 2 -10 2 829.04 28.47 2 10 2 806.87 29.72 2 -10 3 22.63 2.13 2 10 3 27.27 3.57 2 10 4 248.04 11.78 2 10 5 54.92 5.13 2 10 6 81.08 6.89 2 10 7 21.59 4.98 2 10 8 93.11 8.19 2 12 -6 59.83 5.05 2 12 -5 159.64 8.47 2 12 -4 48.40 4.41 2 12 -3 201.50 9.81 2 12 -2 119.68 6.98 2 12 -1 224.72 10.89 2 12 0 203.62 10.29 2 -12 0 220.49 9.31 2 12 0 233.05 9.76 2 -12 1 347.30 12.93 2 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6 39.69 3.68 4 2 6 33.88 4.28 4 -2 7 8.97 2.77 4 2 7 11.54 3.15 4 -2 8 18.06 3.61 4 2 8 26.07 4.53 4 -2 9 35.96 4.74 4 2 9 48.15 5.92 4 2 10 3.31 4.00 4 4 -3 283.37 10.37 4 -4 -2 483.16 18.13 4 4 -2 486.60 16.93 4 4 -1 21.56 2.00 4 -4 -1 23.70 2.30 4 -4 -1 22.47 2.66 4 4 0 2289.97 72.16 4 -4 0 2273.32 71.92 4 4 1 144.80 6.77 4 -4 1 145.54 6.75 4 -4 2 428.56 16.42 4 -4 3 1101.79 37.36 4 4 3 1125.86 38.88 4 -4 3 1082.68 38.50 4 4 4 110.17 6.41 4 -4 4 115.45 5.34 4 4 5 284.56 12.58 4 -4 5 283.64 11.25 4 4 6 232.85 11.65 4 -4 6 242.25 10.19 4 -4 7 7.87 2.37 4 4 7 3.73 3.23 4 4 8 60.53 6.00 4 -4 8 45.96 4.44 4 4 9 28.34 4.98 4 4 10 8.50 4.80 4 6 -5 156.83 6.53 4 6 -4 355.90 12.70 4 6 -3 251.86 8.98 4 6 -2 237.18 8.63 4 -6 -1 727.71 24.99 4 -6 -1 678.34 25.54 4 6 -1 711.23 24.47 4 -6 0 1905.92 63.48 4 -6 0 1899.77 64.40 4 -6 1 78.15 3.29 4 -6 1 92.17 4.84 4 -6 2 139.08 6.64 4 -6 3 239.10 11.01 4 6 3 272.59 11.75 4 -6 3 277.68 9.66 4 -6 4 34.10 3.22 4 6 4 33.69 3.92 4 -6 4 35.78 2.25 4 6 5 85.13 5.90 4 -6 5 83.23 4.18 4 6 6 91.50 6.70 4 -6 6 89.85 4.71 4 6 7 14.33 3.83 4 6 8 57.85 6.12 4 6 9 13.77 5.00 4 8 -6 33.67 3.02 4 8 -5 311.74 10.91 4 8 -5 290.20 12.01 4 8 -4 91.08 4.90 4 8 -4 91.41 3.43 4 8 -3 844.45 29.76 4 -8 -1 292.73 12.57 4 -8 -1 326.57 12.13 4 -8 0 451.55 17.05 4 -8 0 450.98 16.09 4 -8 1 996.87 35.34 4 -8 1 1056.77 33.64 4 -8 2 276.42 11.29 4 -8 3 729.39 26.78 4 8 3 763.59 27.71 4 -8 4 89.47 5.15 4 8 4 81.32 5.95 4 -8 4 82.03 3.15 4 8 5 261.76 12.04 4 -8 5 231.99 8.69 4 8 6 51.23 5.44 4 8 7 12.26 4.49 4 8 8 8.21 4.97 4 8 9 26.70 5.60 4 10 -6 198.41 9.18 4 10 -5 25.33 3.13 4 10 -4 234.97 10.29 4 10 -3 101.30 5.77 4 -10 -1 20.90 2.33 4 -10 -1 22.18 2.84 4 -10 0 580.81 20.43 4 -10 0 595.18 21.69 4 -10 1 372.42 14.49 4 -10 2 406.78 15.90 4 10 2 423.94 17.01 4 -10 3 87.21 5.14 4 10 3 91.22 6.22 4 10 4 104.86 6.77 4 -10 4 112.51 5.98 4 10 5 3.73 3.71 4 10 6 85.88 7.23 4 10 7 29.52 4.95 4 10 8 34.76 6.52 4 12 -6 84.38 5.91 4 12 -5 128.84 7.41 4 12 -4 106.90 6.57 4 12 -3 185.61 9.34 4 12 -2 25.81 3.55 4 -12 -1 334.65 13.77 4 -12 0 148.26 7.32 4 -12 1 637.92 23.42 4 -12 2 13.15 2.25 4 12 2 14.12 3.47 4 12 3 204.84 10.14 4 -12 3 186.47 8.68 4 12 4 9.29 3.12 4 -12 4 14.69 2.36 4 12 5 82.22 6.97 4 12 6 13.16 4.95 4 12 7 23.62 5.77 4 14 -6 2.95 3.04 4 14 -5 9.91 3.37 4 14 -4 76.71 6.03 4 14 -3 182.29 9.81 4 -14 -1 12.75 2.94 4 -14 0 271.62 11.69 4 -14 1 3.26 2.20 4 14 1 3.78 2.86 4 -14 2 69.94 4.61 4 14 2 65.57 5.45 4 14 3 67.53 5.94 4 14 4 108.74 7.91 4 14 5 46.79 5.95 4 14 6 51.99 6.93 4 14 7 5.75 5.04 4 16 -5 62.17 5.98 4 16 -4 45.66 5.26 4 16 -3 26.58 4.73 4 -16 -2 26.82 3.72 4 -16 -1 59.70 4.87 4 -16 0 121.38 6.77 4 16 0 114.68 7.24 4 -16 1 119.33 6.54 4 16 1 102.19 7.19 4 16 2 45.38 5.01 4 16 3 27.55 4.57 4 16 4 15.40 4.50 4 16 5 8.22 4.97 4 16 6 14.80 5.88 4 18 -5 4.13 4.79 4 18 -4 48.05 6.11 4 -18 -2 52.51 4.96 4 -18 -1 33.44 4.08 4 18 -1 26.20 4.36 4 18 0 10.75 3.48 4 18 1 39.58 5.32 4 18 2 26.91 4.77 4 18 3 27.49 5.32 4 18 4 27.00 5.85 4 18 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7 43.32 4.67 5 -3 8 2.47 2.80 5 3 8 4.05 3.94 5 3 9 2.08 4.16 5 3 10 13.96 4.98 5 5 -4 40.42 2.64 5 5 -3 404.48 14.40 5 5 -2 159.05 6.26 5 -5 -2 135.35 7.29 5 5 -1 1741.90 57.91 5 -5 -1 1797.33 58.25 5 -5 -1 1594.18 58.67 5 -5 0 4.94 2.20 5 -5 0 3.09 1.24 5 5 0 5.61 1.82 5 -5 1 3056.02 102.56 5 -5 2 95.03 5.53 5 -5 3 377.04 15.36 5 -5 3 389.73 13.89 5 -5 4 26.57 2.19 5 5 4 26.13 3.56 5 -5 4 21.48 3.18 5 5 5 53.83 4.86 5 -5 5 59.95 3.64 5 5 6 32.73 4.16 5 -5 6 28.53 2.96 5 -5 7 95.37 5.69 5 5 7 101.64 7.41 5 5 8 9.40 3.94 5 5 9 53.80 6.40 5 7 -5 182.49 7.25 5 7 -4 373.88 13.18 5 7 -3 132.92 5.29 5 7 -2 782.66 26.84 5 -7 -1 74.75 4.17 5 -7 -1 78.44 4.86 5 7 -1 78.87 3.97 5 -7 0 205.58 8.06 5 -7 0 209.37 9.21 5 -7 1 291.90 11.81 5 -7 1 275.29 10.04 5 -7 2 611.81 22.80 5 -7 2 616.24 20.76 5 -7 3 166.56 8.57 5 -7 3 190.28 6.83 5 7 3 176.16 9.36 5 7 4 563.80 23.23 5 -7 4 625.59 20.88 5 -7 4 577.69 22.80 5 7 5 32.08 3.84 5 -7 5 22.73 2.02 5 7 6 107.04 7.31 5 7 7 26.42 5.25 5 7 8 26.80 5.46 5 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3.81 5.28 5 -17 -3 15.99 3.60 5 -17 -2 33.97 4.39 5 -17 -1 30.25 4.09 5 -17 0 77.93 5.77 5 17 0 76.13 6.21 5 17 1 4.71 3.83 5 17 2 66.68 6.36 5 17 3 3.68 4.20 5 17 4 26.32 5.73 5 17 5 8.14 5.51 5 -19 -3 60.76 6.11 5 -19 -2 5.35 3.55 5 19 0 5.83 3.71 5 19 1 4.33 3.97 5 19 2 4.43 4.20 5 19 3 22.25 5.36 5 19 4 12.59 5.57 5 -21 -4 3.62 4.29 5 21 2 12.61 5.36 5 21 3 0.65 4.61 6 0 -3 4.00 2.01 6 0 -2 6.07 2.14 6 0 -1 1.04 2.08 6 0 0 477.36 17.96 6 0 1 1.19 2.44 6 0 2 1140.22 40.27 6 0 3 1.04 2.56 6 0 4 225.53 9.96 6 0 5 0.24 2.04 6 0 6 257.56 11.72 6 0 7 -2.22 3.10 6 0 8 105.42 7.45 6 0 9 -0.49 3.77 6 2 -4 101.05 5.34 6 2 -3 1770.87 59.76 6 -2 -3 1764.81 60.45 6 2 -2 33.81 2.74 6 -2 -2 30.19 3.27 6 2 -1 582.12 21.32 6 -2 -1 604.87 21.68 6 2 0 284.57 10.87 6 -2 0 232.73 11.22 6 2 1 226.97 9.76 6 -2 1 224.68 9.94 6 -2 2 119.52 6.58 6 2 2 115.15 6.30 6 -2 3 744.72 27.52 6 -2 4 40.35 4.39 6 -2 4 46.70 3.50 6 2 4 48.10 4.22 6 -2 5 522.93 19.55 6 2 5 510.50 20.27 6 2 6 23.21 3.83 6 -2 6 17.71 3.15 6 -2 7 130.59 7.49 6 2 7 134.24 8.41 6 -2 8 51.47 5.10 6 2 8 47.45 5.57 6 2 9 22.19 4.94 6 2 10 1.60 4.29 6 4 -5 75.72 4.39 6 4 -4 1030.87 35.53 6 4 -3 465.02 16.81 6 4 -2 325.38 12.22 6 -4 -2 310.94 13.07 6 -4 -1 397.88 15.03 6 -4 -1 396.90 15.38 6 4 -1 400.73 14.89 6 4 0 538.94 19.54 6 -4 0 544.43 20.02 6 -4 0 515.17 19.06 6 -4 1 289.14 11.85 6 4 1 269.22 11.53 6 -4 2 621.34 22.94 6 4 2 592.64 22.70 6 -4 3 213.67 10.00 6 -4 4 213.41 8.91 6 4 4 229.18 10.52 6 -4 4 214.74 10.37 6 -4 5 250.01 10.19 6 4 5 226.88 11.17 6 4 6 60.96 5.49 6 -4 6 54.18 4.07 6 4 7 10.85 3.90 6 -4 7 13.47 2.84 6 4 8 32.20 5.49 6 4 9 5.51 4.54 6 6 -6 495.45 18.32 6 6 -5 26.49 2.40 6 6 -4 395.76 14.34 6 6 -3 346.30 12.71 6 6 -2 39.18 2.67 6 -6 -2 35.06 3.65 6 -6 -1 581.57 20.45 6 6 -1 556.40 20.39 6 -6 -1 548.16 21.24 6 6 0 912.05 31.67 6 -6 0 900.67 30.89 6 -6 0 880.82 32.24 6 -6 1 692.69 26.13 6 -6 1 718.43 24.54 6 -6 2 758.65 27.87 6 -6 3 389.04 16.82 6 -6 3 435.81 15.14 6 -6 4 62.30 3.48 6 6 4 63.28 5.36 6 -6 4 63.07 5.02 6 6 5 52.15 5.02 6 -6 5 55.59 3.49 6 6 6 61.95 5.91 6 -6 6 56.57 3.86 6 6 7 7.16 3.82 6 6 8 84.05 7.89 6 6 9 6.00 5.15 6 8 -5 121.69 5.13 6 8 -4 33.75 2.17 6 8 -3 637.13 22.09 6 -8 -2 289.81 12.81 6 8 -2 311.86 11.45 6 -8 -1 749.39 27.53 6 -8 0 115.28 5.17 6 -8 0 120.70 6.41 6 -8 1 147.33 6.02 6 -8 1 170.19 8.00 6 -8 2 6.65 2.26 6 -8 2 5.21 0.89 6 -8 3 362.24 12.47 6 -8 3 343.14 14.89 6 8 4 69.57 5.91 6 -8 4 71.25 5.16 6 8 5 206.73 10.76 6 8 6 7.68 3.92 6 8 7 11.55 4.22 6 8 8 -0.61 4.22 6 -10 -2 131.18 7.26 6 -10 -1 36.10 3.74 6 -10 0 584.70 22.54 6 -10 0 599.38 20.90 6 -10 1 187.56 9.01 6 -10 1 177.68 6.73 6 -10 2 925.04 33.60 6 -10 3 70.68 5.13 6 10 3 60.89 5.82 6 -10 4 73.67 5.27 6 10 4 83.55 6.67 6 10 5 40.13 5.15 6 -10 5 47.00 4.30 6 10 6 38.92 5.90 6 10 7 6.75 5.02 6 -12 -2 58.53 4.86 6 -12 -1 286.73 12.71 6 -12 0 44.63 4.13 6 -12 1 87.39 5.82 6 -12 2 68.66 5.14 6 -12 3 66.34 5.12 6 12 3 55.90 5.77 6 -12 4 6.70 2.64 6 12 4 10.33 4.25 6 12 5 54.26 5.79 6 -12 5 34.93 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26.76 3.48 7 -1 2 28.14 3.42 7 1 3 506.67 20.25 7 -1 3 515.49 20.24 7 -1 4 208.56 9.40 7 1 4 201.80 9.79 7 -1 4 198.03 10.27 7 -1 5 49.14 4.11 7 1 5 49.30 4.43 7 -1 6 51.89 4.51 7 1 6 41.04 4.35 7 -1 7 31.24 4.28 7 1 7 28.85 4.39 7 -1 8 2.23 3.14 7 1 8 -0.28 3.29 7 1 9 15.38 4.43 7 3 -5 67.83 4.41 7 3 -4 331.19 13.01 7 3 -3 334.13 12.81 7 -3 -3 325.62 13.66 7 3 -2 1472.46 49.26 7 -3 -2 1394.91 49.99 7 3 -1 68.24 4.43 7 -3 -1 66.46 4.69 7 3 0 802.82 28.57 7 -3 0 774.91 28.91 7 3 1 24.72 3.23 7 -3 1 22.34 3.24 7 -3 2 330.18 14.39 7 3 2 337.54 14.15 7 -3 3 182.24 9.21 7 -3 4 420.15 16.33 7 3 4 445.25 17.77 7 -3 4 425.93 17.77 7 -3 5 60.26 4.13 7 3 5 46.50 4.82 7 3 6 120.34 7.38 7 -3 6 105.30 6.48 7 3 7 4.11 3.43 7 -3 7 3.95 2.82 7 3 8 4.08 3.86 7 3 9 3.72 4.51 7 5 -6 16.34 2.63 7 5 -5 894.67 31.35 7 5 -4 15.98 1.96 7 5 -3 346.27 13.07 7 -5 -3 341.96 14.40 7 5 -2 14.73 2.20 7 -5 -2 14.83 2.82 7 5 -1 707.43 25.56 7 -5 -1 717.12 26.23 7 5 0 283.94 12.26 7 -5 0 311.18 12.82 7 -5 0 301.90 11.68 7 -5 1 750.79 27.33 7 5 1 724.93 26.96 7 -5 2 26.13 3.43 7 -5 3 315.16 13.74 7 -5 4 15.79 2.16 7 5 4 13.10 3.63 7 -5 4 16.92 3.67 7 -5 5 40.49 3.22 7 5 5 35.98 4.72 7 5 6 11.04 3.49 7 -5 6 6.62 2.44 7 5 7 62.03 6.26 7 5 8 14.80 4.32 7 5 9 28.65 6.08 7 7 -6 106.19 5.36 7 7 -5 86.35 4.40 7 7 -4 294.31 11.24 7 7 -3 110.43 5.19 7 -7 -3 117.09 6.77 7 7 -2 938.43 32.78 7 -7 -2 949.18 34.08 7 7 -1 6.53 1.86 7 -7 -1 1.68 2.26 7 -7 0 382.30 14.28 7 7 0 377.35 15.15 7 -7 0 408.33 15.93 7 -7 1 607.25 22.45 7 -7 1 570.92 20.36 7 -7 2 242.34 11.19 7 -7 3 8.15 2.73 7 -7 4 182.04 7.28 7 7 4 174.96 9.80 7 -7 4 168.14 9.17 7 7 5 18.15 3.87 7 -7 5 17.55 3.37 7 7 6 74.13 6.57 7 7 7 18.97 4.48 7 7 8 16.06 5.58 7 9 -4 292.56 10.89 7 9 -3 273.17 10.34 7 -9 -3 264.79 12.32 7 -9 -2 316.60 13.73 7 9 -2 320.67 12.25 7 -9 -1 298.36 12.93 7 -9 0 173.92 7.44 7 -9 0 217.97 9.54 7 -9 1 94.03 4.24 7 -9 1 105.86 6.42 7 -9 2 102.23 6.26 7 -9 2 88.30 3.83 7 -9 3 94.75 6.38 7 -9 3 87.67 3.60 7 -9 4 100.05 6.42 7 9 4 95.75 7.34 7 9 5 48.45 5.76 7 -9 5 55.53 5.08 7 9 6 33.97 4.85 7 9 7 39.71 6.39 7 -11 -3 132.03 7.75 7 -11 -2 15.71 3.20 7 -11 -1 21.11 3.21 7 -11 0 198.07 9.13 7 -11 0 157.04 7.07 7 -11 1 263.82 12.24 7 -11 2 211.68 10.35 7 -11 3 53.16 4.94 7 11 3 53.65 5.80 7 -11 4 24.81 3.69 7 11 4 24.12 4.92 7 -11 5 11.61 3.06 7 11 5 6.52 3.77 7 11 6 17.19 4.94 7 11 7 23.24 5.72 7 -13 -3 25.91 4.17 7 -13 -2 143.28 8.28 7 -13 -1 62.81 5.23 7 -13 0 74.99 5.64 7 -13 1 14.01 3.19 7 -13 2 30.63 4.12 7 -13 3 69.76 5.62 7 13 3 62.56 6.59 7 -13 4 76.52 5.78 7 13 4 78.80 7.10 7 13 5 24.77 5.12 7 13 6 39.87 6.89 7 -15 -4 7.90 3.46 7 -15 -3 21.91 3.96 7 -15 -2 16.96 3.62 7 -15 -1 34.36 4.39 7 -15 0 49.32 4.97 7 -15 1 60.61 5.47 7 -15 2 60.87 5.33 7 15 2 57.21 6.15 7 15 3 61.99 6.60 7 15 4 11.24 5.01 7 15 5 27.44 5.44 7 -17 -4 18.86 4.46 7 -17 -3 5.43 3.67 7 -17 -2 8.64 3.61 7 -17 -1 10.17 3.78 7 -17 0 55.53 5.72 7 -17 1 18.68 4.18 7 17 1 17.03 4.70 7 17 2 52.47 6.42 7 17 3 9.68 4.30 7 17 4 16.15 5.44 7 -19 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43.16 4.13 8 4 -6 170.24 8.26 8 4 -5 95.71 5.43 8 4 -4 166.46 7.63 8 -4 -4 170.26 8.86 8 4 -3 182.25 8.20 8 -4 -3 189.36 9.22 8 4 -2 271.76 11.22 8 -4 -2 274.15 11.89 8 4 -1 552.56 20.10 8 -4 -1 516.59 20.65 8 4 0 244.44 10.86 8 -4 0 247.85 11.53 8 4 1 4.41 2.70 8 -4 1 6.02 2.79 8 -4 2 400.44 16.77 8 4 2 385.72 16.20 8 -4 3 26.87 3.67 8 -4 4 202.49 10.64 8 -4 4 203.10 8.98 8 -4 5 115.05 6.03 8 4 5 100.77 7.20 8 4 6 23.62 4.33 8 -4 6 28.21 3.46 8 4 7 21.86 4.83 8 4 8 27.20 5.35 8 6 -7 4.58 2.53 8 6 -6 258.40 10.78 8 6 -5 91.42 5.00 8 6 -4 340.81 13.01 8 -6 -4 326.63 14.52 8 6 -3 227.13 9.58 8 -6 -3 244.18 11.13 8 6 -2 128.20 6.41 8 -6 -2 135.62 7.28 8 -6 -1 341.81 14.15 8 6 -1 325.14 13.41 8 6 0 362.44 15.01 8 -6 0 402.67 15.95 8 -6 1 432.77 17.53 8 6 1 419.03 17.07 8 -6 2 315.35 13.92 8 -6 3 92.35 6.37 8 -6 4 46.80 3.29 8 6 4 46.32 4.72 8 -6 4 43.40 4.65 8 -6 5 49.85 5.25 8 6 5 43.72 4.98 8 -6 5 53.22 3.81 8 6 6 34.18 5.08 8 6 7 5.26 4.56 8 6 8 18.31 5.16 8 8 -5 70.31 4.00 8 8 -4 33.32 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42.38 4.46 10 -4 -7 34.01 4.83 10 4 -6 85.92 5.49 10 -4 -6 75.91 6.31 10 4 -5 2.29 2.40 10 -4 -5 7.29 3.17 10 4 -4 316.18 13.37 10 -4 -4 329.31 14.43 10 4 -3 363.71 14.54 10 -4 -3 336.17 15.01 10 4 -2 157.63 8.31 10 -4 -2 179.95 9.14 10 4 -1 447.20 18.08 10 -4 -1 465.95 18.90 10 4 0 192.82 9.86 10 -4 0 208.81 10.57 10 4 1 16.57 3.22 10 -4 1 18.01 3.44 10 -4 2 521.52 21.19 10 4 2 487.26 20.52 10 -4 3 33.01 4.63 10 4 3 26.34 4.30 10 -4 4 45.29 5.64 10 4 5 63.58 5.98 10 -4 5 57.91 4.64 10 -4 5 52.62 5.88 10 4 6 14.48 4.23 10 4 7 9.05 4.49 10 4 8 9.50 4.60 10 -6 -7 34.01 5.22 10 6 -6 109.96 6.10 10 -6 -6 100.84 7.25 10 6 -5 50.09 4.09 10 -6 -5 48.13 5.36 10 6 -4 278.41 11.78 10 -6 -4 273.54 13.19 10 6 -3 92.39 5.54 10 -6 -3 89.32 6.56 10 6 -2 138.37 7.32 10 -6 -2 155.10 8.59 10 6 -1 68.71 5.11 10 -6 -1 77.87 5.73 10 6 0 333.25 14.64 10 -6 0 367.48 15.80 10 -6 1 27.88 4.32 10 6 1 32.46 4.03 10 -6 2 321.64 14.99 10 6 2 315.51 14.42 10 -6 3 83.96 6.91 10 -6 4 14.92 3.91 10 -6 4 6.22 2.37 10 6 5 29.65 4.70 10 -6 5 30.81 4.75 10 6 6 17.07 5.01 10 6 7 13.28 5.17 10 -8 -6 15.04 4.41 10 8 -5 7.85 2.51 10 -8 -5 11.48 3.63 10 8 -4 10.77 2.39 10 -8 -4 9.06 3.82 10 8 -3 360.91 14.54 10 -8 -3 357.93 15.95 10 8 -2 38.18 3.73 10 -8 -2 46.49 4.99 10 -8 -1 495.10 19.75 10 8 -1 449.50 18.30 10 -8 0 34.08 4.71 10 8 0 27.65 3.77 10 -8 1 88.95 6.90 10 -8 2 39.85 5.07 10 -8 3 49.22 5.63 10 -8 4 12.86 4.24 10 8 5 84.27 7.69 10 -8 5 105.35 7.98 10 8 6 11.01 4.30 10 -10 -7 34.90 5.65 10 -10 -6 82.30 7.16 10 -10 -5 41.97 5.14 10 -10 -4 92.85 7.22 10 -10 -3 7.05 3.63 10 -10 -2 46.50 5.03 10 10 -2 44.82 4.05 10 -10 -1 93.31 6.75 10 -10 0 88.57 6.82 10 -10 1 6.75 3.70 10 -10 2 108.48 7.69 10 -10 3 13.74 4.28 10 -10 4 34.82 5.16 10 10 4 45.35 5.85 10 10 5 1.49 4.69 10 -10 5 16.82 4.38 10 10 6 14.94 5.02 10 -12 -7 29.75 5.16 10 -12 -6 21.20 5.11 10 -12 -5 36.76 5.54 10 -12 -4 49.36 5.72 10 -12 -3 63.67 6.21 10 -12 -2 18.80 4.35 10 -12 -1 95.44 7.27 10 -12 0 10.08 4.01 10 -12 1 53.44 5.87 10 -12 2 27.07 4.67 10 -12 3 46.14 5.56 10 -12 4 9.33 4.09 10 12 4 9.72 4.69 10 12 5 27.09 6.25 10 -12 5 26.55 5.06 10 -14 -6 40.66 6.28 10 -14 -5 3.65 4.33 10 -14 -4 14.92 4.42 10 -14 -3 46.91 5.89 10 -14 -2 60.42 6.13 10 -14 -1 28.47 4.33 10 -14 0 22.16 4.89 10 -14 1 18.50 4.57 10 -14 2 7.70 3.85 10 -14 3 5.31 4.16 10 14 3 -1.54 5.05 10 14 4 16.68 5.83 10 -16 -5 10.86 4.41 10 -16 -4 21.29 4.74 10 -16 -3 7.90 4.30 10 -16 -2 5.87 4.17 10 -16 -1 14.52 4.39 10 -16 0 10.00 4.17 10 -16 1 33.25 5.42 10 -16 2 17.72 4.74 10 16 2 15.14 5.08 10 16 3 19.47 5.74 10 -18 -4 4.22 4.65 10 -18 -3 9.61 4.68 10 -18 -2 15.11 4.85 10 -18 -1 6.63 4.33 10 -18 0 6.02 4.78 10 18 2 2.15 4.60 10 -20 -2 11.79 5.08 10 20 0 10.93 6.33 11 -1 -10 4.60 4.98 11 1 -9 12.02 4.73 11 -1 -9 16.82 4.96 11 1 -8 36.14 5.13 11 -1 -8 30.85 5.15 11 1 -7 54.40 5.73 11 -1 -7 56.66 5.89 11 1 -6 13.11 3.60 11 -1 -6 15.09 3.39 11 1 -5 465.05 19.04 11 -1 -5 475.51 19.50 11 1 -4 5.77 3.11 11 -1 -4 4.61 2.72 11 1 -3 118.23 7.17 11 -1 -3 119.73 7.42 11 1 -2 280.94 12.81 11 -1 -2 276.10 12.86 11 1 -1 35.20 4.52 11 -1 -1 45.04 4.96 11 1 0 151.33 8.68 11 -1 0 156.89 8.94 11 1 1 202.79 10.83 11 -1 1 206.57 11.02 11 1 2 44.55 4.85 11 -1 2 42.66 5.25 11 -1 3 225.75 11.86 11 1 3 228.45 12.18 11 1 4 36.44 5.07 11 -1 4 35.00 5.33 11 -1 5 12.64 3.68 11 1 5 13.27 3.89 11 -1 6 10.03 3.62 11 1 6 12.86 3.97 11 1 7 14.59 4.29 11 -3 -10 31.52 6.77 11 -3 -9 8.17 5.22 11 -3 -8 125.46 8.85 11 3 -8 120.90 8.21 11 3 -7 12.74 3.59 11 -3 -7 10.54 3.99 11 3 -6 92.15 6.27 11 -3 -6 103.09 7.50 11 3 -5 81.78 5.78 11 -3 -5 97.91 6.99 11 3 -4 180.04 9.08 11 -3 -4 181.49 9.67 11 3 -3 28.68 3.62 11 -3 -3 25.71 3.73 11 3 -2 357.16 15.42 11 -3 -2 378.10 16.12 11 3 -1 18.13 3.63 11 -3 -1 13.98 3.92 11 3 0 318.74 14.37 11 -3 0 326.73 14.93 11 3 1 36.12 4.46 11 -3 1 42.06 5.00 11 3 2 9.16 3.37 11 -3 2 8.94 3.64 11 -3 3 31.12 5.14 11 3 3 30.26 4.63 11 -3 4 86.36 7.47 11 -3 5 10.18 3.20 11 3 5 11.09 3.87 11 -3 5 12.85 4.74 11 3 6 50.59 5.93 11 3 7 3.54 3.86 11 -5 -9 11.75 5.22 11 -5 -8 22.56 5.27 11 5 -7 21.61 3.77 11 -5 -7 26.87 4.78 11 5 -6 8.07 2.89 11 -5 -6 7.88 3.95 11 5 -5 134.82 7.47 11 -5 -5 142.81 8.83 11 5 -4 87.02 5.61 11 -5 -4 71.55 6.36 11 5 -3 403.99 16.74 11 -5 -3 431.69 17.94 11 5 -2 15.09 2.89 11 -5 -2 18.61 3.22 11 5 -1 86.46 6.34 11 -5 -1 101.67 7.26 11 5 0 10.79 3.45 11 -5 0 18.15 3.68 11 -5 1 272.06 13.11 11 5 1 258.07 12.41 11 -5 2 72.60 6.61 11 5 2 78.76 6.35 11 -5 3 121.93 8.47 11 -5 4 9.62 4.22 11 5 5 4.82 4.36 11 -5 5 5.05 4.17 11 5 6 11.92 4.74 11 5 7 11.13 5.04 11 -7 -9 12.80 5.99 11 -7 -8 35.77 5.67 11 -7 -7 10.16 3.95 11 -7 -6 92.00 7.24 11 7 -5 30.26 3.56 11 -7 -5 25.64 4.91 11 7 -4 58.19 4.56 11 -7 -4 62.15 5.67 11 7 -3 29.47 3.57 11 -7 -3 35.90 4.89 11 7 -2 240.79 11.07 11 -7 -2 232.44 11.84 11 7 -1 20.06 3.51 11 -7 -1 18.15 3.73 11 -7 0 134.03 8.70 11 7 0 118.51 7.37 11 -7 1 38.76 5.40 11 7 1 36.28 4.64 11 -7 2 9.13 3.85 11 -7 3 26.51 5.10 11 -7 4 85.18 7.30 11 7 5 -0.77 4.61 11 -7 5 6.47 4.35 11 7 6 30.38 5.75 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14.08 5.56 16 4 -2 28.91 5.43 16 -4 -2 28.32 6.28 16 4 -1 28.95 5.91 16 -4 -1 35.69 5.60 16 4 0 5.90 4.70 16 -4 0 1.14 5.21 16 -4 1 18.54 6.18 16 4 1 24.25 5.40 16 -4 2 18.39 5.36 16 4 2 19.59 6.06 16 4 3 5.36 5.65 16 -6 -6 17.33 6.19 16 -6 -5 20.84 5.76 16 6 -4 30.77 5.04 16 -6 -4 26.91 6.06 16 6 -3 1.56 4.23 16 -6 -3 8.66 5.66 16 6 -2 8.36 4.26 16 -6 -2 19.26 6.24 16 6 -1 25.88 5.27 16 -6 -1 37.16 6.18 16 -6 0 7.06 5.65 16 6 0 6.41 4.45 16 -6 1 7.46 5.45 16 6 1 3.89 4.41 16 -6 2 43.00 7.09 16 6 2 47.57 6.59 16 -8 -4 7.71 5.59 16 -8 -3 10.11 5.46 16 8 -2 2.00 3.90 16 -8 -2 2.62 4.39 16 -8 -1 28.58 6.68 16 8 -1 35.98 5.58 16 -8 0 6.19 5.10 16 8 0 7.20 4.22 16 -8 1 24.78 7.01 16 8 1 20.46 5.48 16 -10 -2 21.39 5.86 16 -10 -1 -2.13 5.34 16 10 -1 3.39 4.18 16 -10 0 7.96 5.67 17 1 -7 7.84 5.77 17 -1 -7 1.09 5.50 17 1 -6 7.71 5.27 17 -1 -6 17.21 6.27 17 1 -5 19.23 6.04 17 -1 -5 17.76 5.42 17 1 -4 -1.99 5.07 17 -1 -4 1.01 4.27 17 1 -3 37.92 6.05 17 -1 -3 54.27 7.36 17 1 -2 18.17 5.49 17 -1 -2 11.60 5.29 17 1 -1 11.04 5.62 17 -1 -1 9.38 5.23 17 1 0 20.43 6.00 17 -1 0 26.46 6.60 17 1 1 8.15 5.16 17 -1 1 12.95 5.81 17 3 -6 31.32 6.11 17 -3 -6 29.84 6.78 17 3 -5 6.96 4.88 17 -3 -5 8.57 5.43 17 3 -4 7.21 4.68 17 -3 -4 7.93 5.39 17 3 -3 5.93 4.87 17 -3 -3 9.30 5.75 17 3 -2 24.84 5.48 17 -3 -2 22.02 6.40 17 3 -1 2.28 4.89 17 -3 -1 2.83 5.37 17 3 0 48.63 7.15 17 -3 0 54.28 8.04 17 3 1 8.81 5.55 17 -3 1 1.46 4.67 17 -5 -5 18.80 5.81 17 5 -4 4.18 4.18 17 -5 -4 4.85 4.74 17 5 -3 40.08 6.39 17 -5 -3 45.69 7.57 17 5 -2 6.24 4.89 17 -5 -2 1.46 4.46 17 5 -1 10.97 5.15 17 -5 -1 11.00 5.13 17 5 0 1.22 4.20 17 -5 0 5.00 5.86 17 5 1 21.20 6.08 17 7 -3 7.25 4.37 17 -7 -3 5.94 6.02 17 7 -2 12.55 4.98 17 -7 -2 19.00 6.43 17 7 -1 4.34 4.66 17 -7 -1 1.58 5.86 17 7 0 12.67 4.87 17 7 1 7.60 5.07 17 9 -1 2.47 4.81 17 9 0 10.82 5.01 18 0 -6 11.86 5.80 18 0 -5 8.04 6.25 18 0 -4 34.80 6.83 18 0 -3 3.95 5.39 18 0 -2 7.37 4.91 18 0 -1 4.52 5.63 18 0 0 6.45 6.15 18 2 -6 -0.20 4.93 18 2 -5 2.67 5.40 18 2 -4 6.41 5.05 18 -2 -4 2.96 5.80 18 2 -3 3.55 5.16 18 -2 -3 2.14 6.01 18 2 -2 4.19 5.28 18 -2 -2 2.35 4.42 18 2 -1 14.60 6.27 18 -2 -1 18.28 6.18 18 2 0 -0.86 4.51 18 4 -5 3.52 4.58 18 4 -4 18.16 5.73 18 4 -3 2.05 4.92 18 4 -2 9.29 4.93 18 4 -1 9.98 5.56 18 4 0 5.48 4.79 18 6 -3 11.26 4.95 18 6 -2 8.44 4.73 18 6 -1 3.27 4.68 18 6 0 1.90 5.37 18 8 -1 18.43 5.86 18 8 0 10.55 5.73 19 3 -5 1.45 5.08 19 3 -4 7.15 5.64 19 3 -3 -1.18 5.62 19 5 -3 6.74 5.25 19 5 -2 4.20 5.14 19 7 -2 8.91 5.17 0 0 0 0.00 0.00 TITL sssss_crystal1 in Cc REM Cc (#9 in standard setting) CELL 0.71073 14.488185 17.536894 8.442099 90.0000 100.3505 90.0000 ZERR 6.00 0.000494 0.000467 0.000250 0.0000 0.0031 0.0000 LATT -7 SYMM x,-y, z+1/2 SFAC C H O K Se UNIT 72.00 150.00 36.00 6.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 11502 _olex2_submission_original_sample_id Cr6KHSeO4 _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 ; loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, 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 Se01 Se 0.46945(6) 0.35161(4) 0.67809(7) 0.0517(3) Uani 1 1 d D . . . . K1 K 0.49723(12) 0.16684(9) 0.53182(18) 0.0443(4) Uani 1 1 d D . . . . O6 O 0.4229(6) 0.0717(4) 0.7556(8) 0.0753(18) Uani 1 1 d . . . . . O3 O 0.5700(6) 0.1790(3) 0.2365(8) 0.0701(17) Uani 1 1 d . . . . . O4 O 0.3797(6) 0.2008(5) 0.2436(8) 0.084(2) Uani 1 1 d . . . . . O1 O 0.6153(5) 0.0624(4) 0.7617(8) 0.0669(16) Uani 1 1 d . . . . . O10 O 0.3937(5) 0.4184(4) 0.5896(11) 0.085(2) Uani 1 1 d . . . . . O5 O 0.3037(5) 0.1186(4) 0.4751(10) 0.0721(17) Uani 1 1 d . . . . . O2 O 0.6899(5) 0.1434(4) 0.5290(10) 0.0726(18) Uani 1 1 d . . . . . O12 O 0.608200 0.561200 0.869200 0.107 Uani 1 1 d . . . . . H12C H 0.598500 0.602800 0.943900 0.160 Uiso 1 1 d . U . . . H12D H 0.554100 0.553700 0.782100 0.160 Uiso 1 1 d . U . . . O8 O 0.5423(6) 0.3298(4) 0.5614(10) 0.080(2) Uani 1 1 d . . . . . O9 O 0.5263(6) 0.3914(6) 0.8405(10) 0.099(3) Uani 1 1 d . . . . . C12 C 0.5694(9) 0.0478(6) 0.8978(11) 0.072(2) Uani 1 1 d . . . . . H12A H 0.564879 0.094993 0.955985 0.086 Uiso 1 1 calc R U . . . H12B H 0.606614 0.012126 0.970619 0.086 Uiso 1 1 calc R U . . . O7 O 0.4081(7) 0.2801(4) 0.7045(11) 0.093(3) Uani 1 1 d D . . . . H7 H 0.379(6) 0.290(2) 0.782(9) 0.140 Uiso 1 1 d D U . . . C1 C 0.6985(9) 0.0970(7) 0.8036(15) 0.084(3) Uani 1 1 d . . . . . H1A H 0.736939 0.068663 0.889792 0.100 Uiso 1 1 calc R U . . . H1B H 0.689231 0.147876 0.842860 0.100 Uiso 1 1 calc R U . . . C2 C 0.7484(6) 0.1019(7) 0.6610(15) 0.078(3) Uani 1 1 d . . . . . H2A H 0.807833 0.128070 0.692441 0.093 Uiso 1 1 calc R U . . . H2B H 0.761006 0.051001 0.625440 0.093 Uiso 1 1 calc R U . . . O11 O 0.4755(9) 0.5508(5) 0.6018(14) 0.124(4) Uani 1 1 d . . . . . H11C H 0.486100 0.584300 0.511000 0.185 Uiso 1 1 d . U . . . H11D H 0.447900 0.498900 0.570500 0.185 Uiso 1 1 d . U . . . C5 C 0.5236(13) 0.2342(7) 0.1432(16) 0.102(3) Uani 1 1 d . . . . . H5A H 0.549877 0.240738 0.046213 0.122 Uiso 1 1 calc R U . . . H5B H 0.528176 0.282239 0.200913 0.122 Uiso 1 1 calc R U . . . C8 C 0.2538(8) 0.1767(8) 0.3713(19) 0.091(3) Uani 1 1 d . . . . . H8A H 0.264142 0.225954 0.423635 0.109 Uiso 1 1 calc R U . . . H8B H 0.187008 0.166015 0.354188 0.109 Uiso 1 1 calc R U . . . C11 C 0.4758(9) 0.0166(6) 0.8440(14) 0.077(3) Uani 1 1 d . . . . . H11A H 0.479119 -0.028485 0.778538 0.092 Uiso 1 1 calc R U . . . H11B H 0.447900 0.002339 0.935930 0.092 Uiso 1 1 calc R U . . . C9 C 0.2734(8) 0.1111(7) 0.6158(16) 0.080(3) Uani 1 1 d . . . . . H9A H 0.207049 0.098697 0.595334 0.096 Uiso 1 1 calc R U . . . H9B H 0.281548 0.158954 0.674249 0.096 Uiso 1 1 calc R U . . . C4 C 0.6713(9) 0.1964(7) 0.2716(13) 0.087(3) Uani 1 1 d . . . . . H4A H 0.680936 0.247100 0.317376 0.104 Uiso 1 1 calc R U . . . H4B H 0.696410 0.195258 0.172619 0.104 Uiso 1 1 calc R U . . . C7 C 0.2847(10) 0.1796(8) 0.2151(17) 0.100(3) Uani 1 1 d . . . . . H7A H 0.276945 0.130091 0.163253 0.120 Uiso 1 1 calc R U . . . H7B H 0.247740 0.216550 0.145294 0.120 Uiso 1 1 calc R U . . . C10 C 0.3248(8) 0.0519(7) 0.7114(15) 0.083(3) Uani 1 1 d . . . . . H10A H 0.318791 0.004613 0.650851 0.099 Uiso 1 1 calc R U . . . H10B H 0.298604 0.044042 0.808052 0.099 Uiso 1 1 calc R U . . . C3 C 0.7208(9) 0.1399(8) 0.3860(18) 0.094(3) Uani 1 1 d . . . . . H3A H 0.710035 0.089093 0.340910 0.113 Uiso 1 1 calc R U . . . H3B H 0.787709 0.149806 0.403617 0.113 Uiso 1 1 calc R U . . . C6 C 0.4215(11) 0.2088(7) 0.1007(12) 0.093(3) Uani 1 1 d . . . . . H6A H 0.386219 0.245995 0.029141 0.111 Uiso 1 1 calc R U . . . H6B H 0.418204 0.160409 0.044418 0.111 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 Se01 0.0561(5) 0.0526(4) 0.0473(4) -0.0028(4) 0.0120(3) 0.0056(4) K1 0.0474(9) 0.0462(7) 0.0404(8) 0.0041(7) 0.0110(7) 0.0028(7) O6 0.096(4) 0.061(3) 0.076(5) 0.016(3) 0.032(4) 0.011(3) O3 0.104(5) 0.057(3) 0.057(4) 0.005(3) 0.033(3) -0.013(4) O4 0.098(5) 0.090(5) 0.055(4) -0.003(3) -0.010(3) 0.026(4) O1 0.067(4) 0.079(4) 0.052(3) 0.004(3) 0.002(3) 0.004(3) O10 0.065(4) 0.078(4) 0.100(6) 0.022(4) -0.015(4) 0.011(4) O5 0.047(3) 0.080(4) 0.093(5) -0.005(4) 0.024(3) 0.006(3) O2 0.049(4) 0.085(4) 0.084(4) -0.010(3) 0.014(3) -0.002(3) O12 0.104 0.123 0.107 0.018 0.057 -0.001 O8 0.082(5) 0.088(4) 0.082(5) -0.016(4) 0.043(4) 0.000(4) O9 0.089(6) 0.136(7) 0.065(4) -0.041(5) -0.007(4) 0.024(5) C12 0.102(6) 0.077(6) 0.041(4) 0.015(4) 0.023(4) 0.016(5) O7 0.117(7) 0.074(4) 0.104(6) -0.003(4) 0.061(5) -0.015(4) C1 0.077(6) 0.081(7) 0.086(7) 0.020(6) -0.001(5) 0.003(5) C2 0.034(4) 0.082(6) 0.115(7) 0.014(6) 0.008(4) 0.009(4) O11 0.180(12) 0.084(6) 0.110(7) 0.020(5) 0.033(8) -0.024(7) C5 0.171(9) 0.066(6) 0.074(7) 0.015(5) 0.034(7) 0.002(7) C8 0.050(6) 0.094(8) 0.121(9) 0.018(7) -0.007(6) 0.015(5) C11 0.098(6) 0.070(5) 0.073(6) 0.024(5) 0.042(5) 0.011(5) C9 0.054(5) 0.085(6) 0.108(7) -0.010(5) 0.035(5) -0.014(5) C4 0.106(7) 0.104(7) 0.061(6) -0.013(5) 0.044(5) -0.058(6) C7 0.088(6) 0.106(8) 0.090(7) 0.002(7) -0.026(6) 0.037(7) C10 0.080(6) 0.097(7) 0.084(7) 0.007(5) 0.049(5) -0.021(5) C3 0.074(7) 0.108(9) 0.104(7) -0.011(6) 0.029(6) -0.045(6) C6 0.144(8) 0.089(7) 0.042(5) 0.010(5) 0.004(5) 0.052(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 O10 Se01 K1 126.3(3) . . ? O8 Se01 K1 55.8(3) . . ? O8 Se01 O10 109.8(5) . . ? O8 Se01 O9 109.2(5) . . ? O9 Se01 K1 128.3(3) . . ? O9 Se01 O10 105.5(4) . . ? O7 Se01 K1 54.5(3) . . ? O7 Se01 O10 106.1(5) . . ? O7 Se01 O8 110.2(4) . . ? O7 Se01 O9 115.8(5) . . ? O6 K1 Se01 102.97(14) . . ? O6 K1 O3 148.23(19) . . ? O6 K1 O1 56.8(2) . . ? O6 K1 O5 58.0(2) . . ? O6 K1 O8 127.9(2) . . ? O6 K1 O7 79.27(19) . . ? O3 K1 Se01 108.56(13) . . ? O3 K1 O1 110.6(2) . . ? O3 K1 O5 111.9(2) . . ? O3 K1 O8 83.75(19) . . ? O3 K1 O7 130.5(2) . . ? O4 K1 Se01 91.11(16) . . ? O4 K1 O6 117.3(3) . . ? O4 K1 O3 59.2(3) . . ? O4 K1 O1 153.5(2) . . ? O4 K1 O5 59.5(3) . . ? O4 K1 O2 118.4(3) . . ? O4 K1 O8 87.6(3) . . ? O4 K1 O7 92.0(3) . . ? O1 K1 Se01 115.28(14) . . ? O5 K1 Se01 99.16(15) . . ? O5 K1 O1 110.8(2) . . ? O5 K1 O8 119.7(2) . . ? O5 K1 O7 77.1(2) . . ? O2 K1 Se01 108.22(14) . . ? O2 K1 O6 114.1(2) . . ? O2 K1 O3 59.2(2) . . ? O2 K1 O1 57.5(2) . . ? O2 K1 O5 152.6(2) . . ? O2 K1 O8 86.4(2) . . ? O2 K1 O7 129.3(2) . . ? O8 K1 Se01 27.11(14) . . ? O8 K1 O1 116.8(2) . . ? O7 K1 Se01 26.27(15) . . ? O7 K1 O1 110.5(2) . . ? O7 K1 O8 53.3(2) . . ? C11 O6 K1 122.0(6) . . ? C11 O6 C10 113.6(8) . . ? C10 O6 K1 115.9(6) . . ? C5 O3 K1 109.7(7) . . ? C5 O3 C4 110.0(9) . . ? C4 O3 K1 110.3(5) . . ? C7 O4 K1 121.5(7) . . ? C7 O4 C6 115.3(10) . . ? C6 O4 K1 117.9(7) . . ? C12 O1 K1 109.5(5) . . ? C1 O1 K1 106.1(6) . . ? C1 O1 C12 112.9(9) . . ? C8 O5 K1 105.0(6) . . ? C9 O5 K1 110.1(6) . . ? C9 O5 C8 113.3(9) . . ? C2 O2 K1 120.2(6) . . ? C3 O2 K1 119.7(7) . . ? C3 O2 C2 114.5(9) . . ? H12C O12 H12D 112.9 . . ? Se01 O8 K1 97.1(3) . . ? O1 C12 H12A 109.5 . . ? O1 C12 H12B 109.5 . . ? O1 C12 C11 110.6(8) . . ? H12A C12 H12B 108.1 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? Se01 O7 K1 99.2(4) . . ? Se01 O7 H7 109(2) . . ? K1 O7 H7 148(3) . . ? O1 C1 H1A 109.5 . . ? O1 C1 H1B 109.5 . . ? O1 C1 C2 110.6(10) . . ? H1A C1 H1B 108.1 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? O2 C2 C1 109.9(8) . . ? O2 C2 H2A 109.7 . . ? O2 C2 H2B 109.7 . . ? C1 C2 H2A 109.7 . . ? C1 C2 H2B 109.7 . . ? H2A C2 H2B 108.2 . . ? H11C O11 H11D 116.0 . . ? O3 C5 H5A 110.4 . . ? O3 C5 H5B 110.4 . . ? O3 C5 C6 106.8(10) . . ? H5A C5 H5B 108.6 . . ? C6 C5 H5A 110.4 . . ? C6 C5 H5B 110.4 . . ? O5 C8 H8A 109.3 . . ? O5 C8 H8B 109.3 . . ? O5 C8 C7 111.6(10) . . ? H8A C8 H8B 108.0 . . ? C7 C8 H8A 109.3 . . ? C7 C8 H8B 109.3 . . ? O6 C11 C12 107.6(8) . . ? O6 C11 H11A 110.2 . . ? O6 C11 H11B 110.2 . . ? C12 C11 H11A 110.2 . . ? C12 C11 H11B 110.2 . . ? H11A C11 H11B 108.5 . . ? O5 C9 H9A 109.6 . . ? O5 C9 H9B 109.6 . . ? O5 C9 C10 110.3(9) . . ? H9A C9 H9B 108.1 . . ? C10 C9 H9A 109.6 . . ? C10 C9 H9B 109.6 . . ? O3 C4 H4A 109.7 . . ? O3 C4 H4B 109.7 . . ? O3 C4 C3 110.0(8) . . ? H4A C4 H4B 108.2 . . ? C3 C4 H4A 109.7 . . ? C3 C4 H4B 109.7 . . ? O4 C7 C8 107.7(10) . . ? O4 C7 H7A 110.2 . . ? O4 C7 H7B 110.2 . . ? C8 C7 H7A 110.2 . . ? C8 C7 H7B 110.2 . . ? H7A C7 H7B 108.5 . . ? O6 C10 H10A 109.4 . . ? O6 C10 H10B 109.4 . . ? C9 C10 O6 111.0(8) . . ? C9 C10 H10A 109.4 . . ? C9 C10 H10B 109.4 . . ? H10A C10 H10B 108.0 . . ? O2 C3 C4 110.6(11) . . ? O2 C3 H3A 109.5 . . ? O2 C3 H3B 109.5 . . ? C4 C3 H3A 109.5 . . ? C4 C3 H3B 109.5 . . ? H3A C3 H3B 108.1 . . ? O4 C6 C5 111.4(10) . . ? O4 C6 H6A 109.3 . . ? O4 C6 H6B 109.3 . . ? C5 C6 H6A 109.3 . . ? C5 C6 H6B 109.3 . . ? H6A C6 H6B 108.0 . . ? 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 Se01 K1 3.5163(18) . ? Se01 O10 1.685(7) . ? Se01 O8 1.615(7) . ? Se01 O9 1.624(7) . ? Se01 O7 1.577(7) . ? K1 O6 2.872(7) . ? K1 O3 2.884(6) . ? K1 O4 2.772(7) . ? K1 O1 2.976(7) . ? K1 O5 2.885(7) . ? K1 O2 2.826(7) . ? K1 O8 2.932(8) . ? K1 O7 2.900(8) . ? O6 C11 1.368(12) . ? O6 C10 1.444(14) . ? O3 C5 1.349(15) . ? O3 C4 1.476(14) . ? O4 C7 1.404(16) . ? O4 C6 1.450(14) . ? O1 C12 1.450(11) . ? O1 C1 1.339(13) . ? O5 C8 1.449(14) . ? O5 C9 1.345(13) . ? O2 C2 1.466(13) . ? O2 C3 1.362(15) . ? O12 H12C 0.9907 . ? O12 H12D 0.9825 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C11 1.459(16) . ? O7 H7 0.857(11) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 C2 1.514(16) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? O11 H11C 0.9998 . ? O11 H11D 1.0092 . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 C6 1.52(2) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 C7 1.47(2) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.438(16) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C4 C3 1.48(2) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 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 O6 C11 C12 40.8(11) . . . . ? K1 O6 C10 C9 -29.9(11) . . . . ? K1 O3 C5 C6 -63.3(10) . . . . ? K1 O3 C4 C3 53.6(10) . . . . ? K1 O4 C7 C8 28.2(13) . . . . ? K1 O4 C6 C5 -27.2(12) . . . . ? K1 O1 C12 C11 56.8(9) . . . . ? K1 O1 C1 C2 -67.0(9) . . . . ? K1 O5 C8 C7 63.5(12) . . . . ? K1 O5 C9 C10 -63.6(9) . . . . ? K1 O2 C2 C1 -15.8(11) . . . . ? K1 O2 C3 C4 39.1(11) . . . . ? O3 C5 C6 O4 61.7(13) . . . . ? O3 C4 C3 O2 -62.6(12) . . . . ? O1 C12 C11 O6 -65.4(11) . . . . ? O1 C1 C2 O2 58.1(12) . . . . ? O10 Se01 O8 K1 -121.0(4) . . . . ? O10 Se01 O7 K1 123.4(4) . . . . ? O5 C8 C7 O4 -63.4(14) . . . . ? O5 C9 C10 O6 64.1(12) . . . . ? O8 Se01 O7 K1 4.5(5) . . . . ? O9 Se01 O8 K1 123.8(4) . . . . ? O9 Se01 O7 K1 -120.0(4) . . . . ? C12 O1 C1 C2 173.0(8) . . . . ? O7 Se01 O8 K1 -4.5(5) . . . . ? C1 O1 C12 C11 174.8(9) . . . . ? C2 O2 C3 C4 -167.2(9) . . . . ? C5 O3 C4 C3 174.7(10) . . . . ? C8 O5 C9 C10 179.1(10) . . . . ? C11 O6 C10 C9 -178.7(9) . . . . ? C9 O5 C8 C7 -176.3(11) . . . . ? C4 O3 C5 C6 175.3(8) . . . . ? C7 O4 C6 C5 178.3(10) . . . . ? C10 O6 C11 C12 -172.6(8) . . . . ? C3 O2 C2 C1 -169.3(9) . . . . ? C6 O4 C7 C8 -178.2(10) . . . . ?