#------------------------------------------------------------------------------ #$Date: 2024-09-06 03:15:02 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294513 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249124.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_7249124 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 O10 Rb Se, H2 O' _chemical_formula_sum 'C12 H27 O11 Rb Se' _chemical_formula_weight 511.76 _chemical_name_systematic Crown6RbHSeO4_H2O _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2024-02-07 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-04-22 deposited with the CCDC. 2024-07-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 117.183(8) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 22.1681(14) _cell_length_b 9.9047(4) _cell_length_c 20.5896(12) _cell_measurement_reflns_used 1827 _cell_measurement_temperature 293 _cell_measurement_theta_max 23.5730 _cell_measurement_theta_min 3.4460 _cell_volume 4021.5(5) _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 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.1340 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.840 _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 -87.00 -51.00 1.00 135.00 -- -17.60-178.00-150.00 36 2 \w -28.00 33.00 1.00 135.00 -- -17.60 77.00 0.00 61 3 \w -25.00 77.00 1.00 135.00 -- 18.92 19.00-180.00 102 ; _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 -0.0295223000 _diffrn_orient_matrix_UB_12 -0.0011577000 _diffrn_orient_matrix_UB_13 0.0051390000 _diffrn_orient_matrix_UB_21 0.0140577000 _diffrn_orient_matrix_UB_22 -0.0534425000 _diffrn_orient_matrix_UB_23 0.0255117000 _diffrn_orient_matrix_UB_31 0.0149815000 _diffrn_orient_matrix_UB_32 0.0477043000 _diffrn_orient_matrix_UB_33 0.0286626000 _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 0.0534 _diffrn_reflns_av_unetI/netI 0.1169 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.840 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 8182 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.840 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 29.071 _diffrn_reflns_theta_min 3.453 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 4.321 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.92297 _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 1.691 _exptl_crystal_description plate _exptl_crystal_F_000 2064 _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 0.395 _refine_diff_density_min -0.522 _refine_diff_density_rms 0.086 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.932 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 232 _refine_ls_number_reflns 4533 _refine_ls_number_restraints 11 _refine_ls_restrained_S_all 0.997 _refine_ls_R_factor_all 0.1335 _refine_ls_R_factor_gt 0.0502 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0531 _refine_ls_wR_factor_ref 0.0741 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2260 _reflns_number_total 4533 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00514g2.cif _cod_data_source_block Rb-hydrated _cod_depositor_comments 'Adding full bibliography for 7249122--7249126.cif.' _cod_database_code 7249124 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula 'C12 O10 Se1 Rb1 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. ; _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 O00A-H00A 0.85 with sigma of 0.01 C00F-Rb01 3.7 with sigma of 0.02 Rb01-C00F 3.72 with sigma of 0.02 Rb01-C00K 3.8 with sigma of 0.02 C00K-Rb01 3.8 with sigma of 0.02 Rb01_$1-H00A 3.68 with sigma of 0.02 H00A-O00B_$1 1.73 with sigma of 0.02 Se02-H00A 2 with sigma of 0.02 H00A-Se02 2.2 with sigma of 0.02 Se02-H00A 2.139972 with sigma of 0.02 Rb01-H00A 4.370042 with sigma of 0.02 3.a Free rotating group: O00N(H00Z,H) 3.b Secondary CH2 refined with riding coordinates: C00D(H00B,H00C), C00E(H00D,H00E), C00F(H00F,H00G), C00G(H00H,H00I), C00H(H00J, H00K), C00I(H00L,H00M), C00J(H00N,H00O), C00K(H00P,H00Q), C00L(H00R,H00S), C00M(H00T,H00U), C00O(H00V,H00W), C00P(H00X,H00Y) ; _shelx_res_file ; TITL javellin_a.res in C2/c javellin.res created by SHELXL-2016/6 at 09:39:21 on 14-Feb-2024 REM Old TITL javellin in C2/c REM SHELXT solution in C2/c REM R1 0.169, Rweak 0.102, Alpha 0.067, Orientation as input REM Formula found by SHELXT: C12 O11 Se Rb CELL 0.71073 22.1681 9.9047 20.5896 90 117.183 90 ZERR 8 0.0014 0.0004 0.0012 0 0.008 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H O Rb Se UNIT 96 216 88 8 8 EQIV $1 1-X,+Y,1.5-Z DFIX 0.85 0.01 O00A H00A DANG 2.139972 0.02 Se02 H00A DANG 4.370042 0.02 Rb01 H00A DFIX 3.7 C00F Rb01 DFIX 3.72 Rb01 C00F DFIX 3.8 Rb01 C00K DFIX 3.8 C00K Rb01 DFIX 3.68 Rb01_$1 H00A DFIX 1.73 H00A O00B_$1 DFIX 2 Se02 H00A DFIX 2.2 H00A Se02 L.S. 99 0 0 PLAN 5 TEMP 19.85 CONF BOND $H list 4 MORE -1 fmap 2 53 acta 50 REM REM REM WGHT 0.000000 FVAR 0.18038 RB01 4 0.618211 0.552034 0.768594 11.00000 0.05501 0.04885 = 0.05025 0.00491 0.02500 0.00293 SE02 5 0.475423 0.784087 0.640649 11.00000 0.08551 0.05135 = 0.05453 0.00392 0.03554 0.01099 O003 3 0.658698 0.688689 0.668581 11.00000 0.07900 0.06842 = 0.06012 0.00477 0.04327 -0.00288 O004 3 0.662863 0.317097 0.875736 11.00000 0.08906 0.06046 = 0.06386 0.00674 0.04987 0.00199 O005 3 0.743720 0.728358 0.816386 11.00000 0.06983 0.06710 = 0.06526 0.00230 0.03224 -0.00861 O006 3 0.607060 0.429401 0.628224 11.00000 0.05959 0.07257 = 0.04668 -0.00150 0.02343 0.00713 O007 3 0.724346 0.574720 0.921380 11.00000 0.06806 0.07392 = 0.05540 0.00356 0.02138 -0.00091 O008 3 0.581683 0.269771 0.725502 11.00000 0.08542 0.05119 = 0.07197 0.00038 0.04223 -0.00535 O009 3 0.473432 0.625782 0.651555 11.00000 0.08534 0.04827 = 0.09323 -0.00234 0.04490 -0.00021 O00A 3 0.414846 0.855038 0.657342 11.00000 0.06896 0.09790 = 0.09181 -0.02244 0.02785 0.02809 H00A 2 0.441537 0.867451 0.706519 11.00000 -1.50000 O00B 3 0.547477 0.846754 0.703150 11.00000 0.07308 0.10293 = 0.09823 -0.03558 0.04717 -0.02961 O00C 3 0.461962 0.829883 0.561349 11.00000 0.16973 0.10285 = 0.06507 0.03262 0.05593 0.03579 C00D 1 0.556971 0.326676 0.604574 11.00000 0.07255 0.10372 = 0.05703 -0.01999 0.02751 -0.01148 AFIX 23 H00B 2 0.550861 0.290457 0.558191 11.00000 -1.20000 H00C 2 0.514038 0.364025 0.597806 11.00000 -1.20000 AFIX 0 C00E 1 0.596995 0.170391 0.779393 11.00000 0.08453 0.05064 = 0.10969 0.00114 0.05265 -0.01230 AFIX 23 H00D 2 0.638707 0.124876 0.787907 11.00000 -1.20000 H00E 2 0.560960 0.103768 0.762750 11.00000 -1.20000 AFIX 0 C00F 1 0.604760 0.232353 0.848668 11.00000 0.09757 0.07049 = 0.09575 0.02549 0.05574 0.00046 AFIX 23 H00F 2 0.564772 0.284804 0.839774 11.00000 -1.20000 H00G 2 0.610380 0.162536 0.884028 11.00000 -1.20000 AFIX 0 C00G 1 0.722651 0.836986 0.767398 11.00000 0.06782 0.07572 = 0.09428 -0.01244 0.04418 -0.02476 AFIX 23 H00H 2 0.757116 0.906862 0.784361 11.00000 -1.20000 H00I 2 0.681119 0.875087 0.764327 11.00000 -1.20000 AFIX 0 C00H 1 0.762535 0.771652 0.888896 11.00000 0.07606 0.08847 = 0.08164 -0.03361 0.04119 -0.03708 AFIX 23 H00J 2 0.724571 0.816596 0.890959 11.00000 -1.20000 H00K 2 0.799882 0.835130 0.904518 11.00000 -1.20000 AFIX 0 C00I 1 0.590177 0.536455 0.577117 11.00000 0.07030 0.10028 = 0.03797 -0.00571 0.02309 0.02309 AFIX 23 H00L 2 0.549573 0.581665 0.572446 11.00000 -1.20000 H00M 2 0.581067 0.500662 0.529660 11.00000 -1.20000 AFIX 0 C00J 1 0.646721 0.633777 0.601654 11.00000 0.09612 0.08005 = 0.05748 0.02076 0.04799 0.02591 AFIX 23 H00N 2 0.687278 0.588546 0.606201 11.00000 -1.20000 H00O 2 0.635651 0.705259 0.565802 11.00000 -1.20000 AFIX 0 C00K 1 0.676609 0.377337 0.943437 11.00000 0.13398 0.07214 = 0.06805 0.02498 0.07022 0.01834 AFIX 23 H00P 2 0.683721 0.308073 0.979537 11.00000 -1.20000 H00Q 2 0.638572 0.432831 0.938133 11.00000 -1.20000 AFIX 0 C00L 1 0.711014 0.788153 0.694206 11.00000 0.07304 0.08912 = 0.09205 0.02571 0.04308 -0.01147 AFIX 23 H00R 2 0.697964 0.863185 0.660212 11.00000 -1.20000 H00S 2 0.752507 0.749515 0.697449 11.00000 -1.20000 AFIX 0 C00M 1 0.578348 0.218435 0.659519 11.00000 0.08587 0.07130 = 0.08117 -0.02819 0.04260 -0.01424 AFIX 23 H00T 2 0.546214 0.144394 0.641806 11.00000 -1.20000 H00U 2 0.622472 0.184521 0.668280 11.00000 -1.20000 AFIX 6 O00N 3 0.425540 1.083463 0.485212 11.00000 0.14066 0.13063 = 0.21214 0.06610 0.08264 0.02581 H00Z 2 0.436968 1.008566 0.507745 11.00000 -1.50000 H 2 0.455530 1.097966 0.471091 11.00000 -1.50000 AFIX 0 C00O 1 0.783089 0.652396 0.937689 11.00000 0.06779 0.12155 = 0.05680 -0.01464 0.01626 -0.00201 AFIX 23 H00V 2 0.815943 0.599091 0.929936 11.00000 -1.20000 H00W 2 0.803661 0.681013 0.988326 11.00000 -1.20000 AFIX 0 C00P 1 0.738500 0.461686 0.967211 11.00000 0.11985 0.08110 = 0.04468 0.00329 0.03316 0.01515 AFIX 23 H00X 2 0.753624 0.490985 1.017206 11.00000 -1.20000 H00Y 2 0.774526 0.408950 0.965299 11.00000 -1.20000 AFIX 0 HKLF 4 REM javellin_a.res in C2/c REM R1 = 0.0502 for 2260 Fo > 4sig(Fo) and 0.1335 for all 4533 data REM 232 parameters refined using 11 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.395, deepest hole -0.522, 1-sigma level 0.086 Q1 1 0.4410 0.7982 0.6545 11.00000 0.05 0.40 Q2 1 0.6665 0.5098 0.7739 11.00000 0.05 0.34 Q3 1 0.3600 0.8584 0.6033 11.00000 0.05 0.32 Q4 1 0.5946 0.5202 0.7059 11.00000 0.05 0.32 Q5 1 0.5427 0.8454 0.6563 11.00000 0.05 0.32 ; _shelx_res_checksum 48476 _shelx_hkl_file ; 0 0 -3 -0.33 2.60 0 0 3 1.05 1.59 0 0 3 -4.04 3.47 0 0 -3 0.12 1.23 0 0 -4 1108.01 31.50 0 0 4 1131.78 24.97 0 0 -5 -10.30 4.85 0 0 5 1.88 2.22 0 0 -6 67.50 10.19 0 0 6 82.58 8.26 0 0 -7 5.70 3.74 0 0 7 -1.23 2.18 0 0 8 890.15 31.44 0 0 -8 854.70 40.16 0 0 9 0.47 2.66 0 0 -9 5.41 5.57 0 0 -10 1291.75 55.83 0 0 10 1363.91 43.22 0 0 11 -1.76 4.57 0 0 -11 12.48 6.25 0 0 12 2.75 3.12 0 0 -12 8.21 5.11 0 0 13 2.16 2.55 0 0 -13 7.92 5.87 0 0 14 401.99 27.94 0 0 -14 430.33 38.42 0 0 -15 3.75 6.18 0 0 15 -1.82 2.52 0 0 16 25.20 8.67 0 0 -16 18.13 9.85 0 0 17 -3.20 6.07 0 0 -17 -3.96 6.60 0 0 -18 10.25 7.83 0 0 -19 12.94 8.98 0 0 -20 28.84 14.31 0 0 -21 -12.58 12.55 0 0 -22 54.79 18.66 0 0 -23 8.66 12.55 0 -2 0 3549.51 44.81 0 2 0 3566.19 44.59 0 2 -1 6.17 3.37 0 -2 1 1.88 2.19 0 2 1 7.18 3.44 0 -2 -1 -1.02 2.74 0 2 -2 467.58 21.98 0 2 2 487.68 22.55 0 -2 2 490.98 22.60 0 -2 3 1079.77 37.08 0 2 3 1139.06 37.26 0 -2 -3 1116.93 37.96 0 2 -3 1034.71 36.30 0 -2 -3 1046.07 34.61 0 2 -4 5485.62 90.37 0 -2 -4 5607.94 91.01 0 -2 -4 5424.03 83.48 0 -2 -5 649.13 29.47 0 -2 -5 661.32 18.85 0 2 -5 621.68 32.88 0 2 5 664.68 30.67 0 -2 -5 492.73 31.66 0 2 6 2612.04 62.83 0 -2 -6 2555.09 45.18 0 -2 -6 2581.03 61.98 0 2 -6 2651.37 71.30 0 2 -7 112.75 15.32 0 2 7 104.50 12.73 0 -2 -7 105.13 10.51 0 -2 -7 100.29 12.62 0 2 -8 -3.93 4.55 0 -2 -8 -2.16 3.33 0 2 8 8.92 6.00 0 -2 -8 -2.22 2.64 0 2 -9 181.29 22.19 0 -2 -9 178.71 18.42 0 -2 -9 170.73 16.46 0 2 9 190.18 18.89 0 2 -10 78.89 15.59 0 2 10 78.01 12.41 0 -2 -10 83.08 13.12 0 -2 -10 83.89 12.46 0 2 -11 152.21 22.13 0 2 11 143.04 17.47 0 -2 -11 157.39 18.00 0 -2 12 90.85 12.07 0 -2 -12 100.41 15.25 0 2 -12 104.89 19.28 0 2 12 104.82 15.52 0 2 13 182.05 20.89 0 -2 13 175.22 17.68 0 2 -13 172.87 25.84 0 -2 -13 178.25 21.16 0 -2 14 110.52 14.60 0 2 14 115.09 17.72 0 2 -14 102.80 20.91 0 -2 -14 95.45 16.97 0 2 15 7.81 4.94 0 -2 15 8.61 5.72 0 -2 -15 5.09 3.71 0 2 -15 11.44 10.71 0 -2 -16 7.48 4.70 0 2 16 11.01 3.49 0 2 -16 -5.89 9.73 0 -2 16 12.33 5.08 0 -2 -17 40.83 11.80 0 2 -17 55.61 19.40 0 2 -18 27.51 13.74 0 -2 -18 28.23 10.27 0 -2 -19 47.28 14.22 0 2 -19 43.15 14.92 0 2 -20 78.14 21.27 0 -2 -20 52.13 16.34 0 2 -21 37.08 18.25 0 2 -22 4.56 9.47 0 2 -23 28.20 18.14 0 2 -24 5.71 8.63 0 4 0 108.24 17.16 0 4 0 160.98 13.48 0 4 1 3499.51 55.79 0 4 -1 3490.46 69.08 0 4 1 3439.69 79.39 0 4 -2 356.68 24.50 0 4 2 313.01 27.00 0 4 2 374.55 15.34 0 4 3 138.86 17.36 0 4 -3 166.07 18.17 0 4 4 8.08 6.56 0 4 -4 40.62 11.11 0 4 5 250.73 25.90 0 4 -5 264.96 24.28 0 4 -6 78.48 14.30 0 4 -7 1188.48 58.11 0 4 -8 229.65 26.30 0 4 -9 336.21 33.87 0 -4 -9 332.36 14.76 0 4 -10 114.63 20.74 0 -4 -10 111.04 10.00 0 4 -11 62.24 16.54 0 -4 -11 75.94 9.81 0 -4 -12 11.14 3.60 0 4 -12 20.83 12.18 0 -4 -13 154.04 16.30 0 4 -13 146.36 26.32 0 -4 -14 24.86 7.32 0 4 -14 26.86 13.05 0 4 -15 102.85 22.78 0 -4 -15 86.56 14.10 0 4 -16 3.96 10.98 0 4 -17 -4.33 7.37 0 4 -18 28.00 15.88 0 4 -19 -5.23 9.66 0 4 -20 3.21 12.09 0 4 -21 -19.85 11.37 0 4 -22 25.57 18.02 0 6 0 127.89 19.86 0 6 0 136.34 15.30 0 6 -1 26.30 7.92 0 6 -1 24.61 8.23 0 6 1 27.60 6.70 0 6 1 11.63 10.34 0 6 2 41.42 7.21 0 6 2 11.28 10.54 0 6 -2 39.48 9.31 0 6 -3 1065.40 51.09 0 6 3 1119.37 57.88 0 6 3 1077.20 29.08 0 6 -4 5.61 8.37 0 6 4 27.09 10.98 0 6 -5 1203.63 60.25 0 6 5 1235.60 63.42 0 6 -6 3.82 7.72 0 6 6 -19.20 10.45 0 6 -7 31.68 10.83 0 6 -8 69.14 16.50 0 6 -9 194.55 28.26 0 6 -10 30.58 11.42 0 6 -11 39.09 12.98 0 6 -12 0.81 5.82 0 6 -13 147.02 28.61 0 6 -14 21.43 16.78 0 6 -15 18.56 12.96 0 6 -16 -7.32 6.54 0 6 -17 49.40 19.28 0 6 -18 24.24 15.46 0 6 -19 88.86 26.56 0 6 -20 0.59 12.43 0 8 0 328.80 27.06 0 8 0 280.90 34.18 0 8 -1 325.67 28.73 0 8 1 328.03 25.45 0 8 -1 316.12 38.46 0 8 1 341.03 35.81 0 8 -2 137.13 20.38 0 8 2 82.23 25.46 0 8 2 155.97 15.68 0 8 -2 168.21 24.86 0 8 -3 -0.62 6.72 0 8 3 1.82 1.77 0 8 3 7.41 6.99 0 8 -3 -9.35 4.73 0 8 4 60.27 16.20 0 8 -4 76.42 15.51 0 8 -5 17.30 7.76 0 8 5 7.93 6.35 0 8 6 38.61 19.65 0 8 -6 90.69 19.63 0 8 -7 86.91 20.33 0 8 -8 68.13 18.92 0 8 -9 224.95 34.75 0 8 -10 19.83 13.55 0 8 -11 22.76 12.45 0 8 -12 -18.06 13.71 0 8 -13 52.20 18.39 0 8 -14 11.88 8.80 0 8 -15 14.10 13.71 0 8 -16 3.97 10.49 0 8 -17 7.53 8.30 0 10 0 36.57 11.94 0 10 -1 19.98 10.43 0 10 1 19.46 10.39 0 10 2 88.62 22.36 0 10 -2 89.05 21.21 0 10 -2 83.43 16.94 0 10 -3 -15.57 8.88 0 10 3 12.37 12.69 0 10 -3 -8.87 6.06 0 10 -4 207.90 31.04 0 10 -4 185.71 27.81 0 10 4 161.72 30.40 0 10 -5 2.37 8.46 0 10 5 -9.08 6.95 0 10 -5 -1.14 7.71 0 10 6 55.53 29.49 0 10 -6 128.12 26.07 0 10 -7 0.86 8.76 0 10 -8 11.22 10.21 0 10 -9 13.33 8.71 0 10 -10 -0.51 8.09 0 10 -11 17.69 12.63 0 10 -12 21.71 15.65 0 10 -13 7.09 11.52 0 10 -14 1.89 10.40 0 12 0 9.03 13.47 0 12 1 -2.33 10.33 0 12 -1 -0.13 8.51 0 12 -2 35.75 16.94 0 12 2 14.40 14.08 0 12 -3 6.76 8.61 0 12 3 8.01 14.69 0 12 4 -9.80 11.44 0 12 -4 -4.95 10.41 0 12 5 1.98 12.85 0 12 -5 28.21 14.34 0 12 -6 -1.51 13.92 0 12 -9 -9.10 10.86 0 12 -10 13.04 11.27 0 12 -11 -5.16 10.60 1 1 -25 14.85 15.22 1 1 -24 -8.55 7.20 1 1 -23 26.30 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13.72 -21 5 9 43.50 17.46 -21 5 8 36.97 15.57 -21 5 7 26.11 10.35 -21 5 7 17.36 9.83 -21 5 6 8.85 7.33 -21 5 6 -4.46 6.82 -21 5 5 -1.50 8.42 -21 5 5 21.15 11.32 -21 5 4 22.44 16.25 -21 5 3 -7.70 13.19 -21 5 2 -3.96 10.32 -21 5 1 48.08 21.01 -21 5 0 7.05 9.67 -21 5 -1 35.47 17.83 -21 5 -2 9.50 11.45 -21 7 20 6.57 8.58 -21 7 19 12.76 7.82 -21 7 18 7.24 14.00 -21 7 17 3.27 13.81 -21 7 17 4.09 10.16 -21 7 16 11.19 14.25 -21 7 16 -18.10 12.39 -21 7 15 -1.65 7.62 -21 7 15 28.02 19.97 -21 7 14 2.51 9.31 -21 7 14 11.21 10.89 -21 7 13 14.13 11.59 -21 7 13 11.15 11.06 -21 7 12 29.89 15.02 -21 7 12 22.18 18.00 -21 7 11 -17.93 14.86 -21 7 11 10.88 14.54 -21 7 10 6.31 8.69 -21 7 10 8.51 10.66 -21 7 9 -2.53 11.18 -21 7 9 4.13 9.57 -21 7 8 -3.39 12.19 -21 7 8 36.76 18.43 -21 7 7 10.38 11.84 -21 7 7 11.21 7.01 -21 7 6 17.62 10.86 -21 7 5 62.50 22.99 -21 7 4 52.08 22.85 -21 7 3 18.79 13.12 -21 7 2 23.54 12.83 -21 7 1 -6.69 12.09 -21 9 8 32.67 18.88 -21 9 7 -8.73 11.69 -21 9 6 -7.62 11.67 -21 9 5 -0.18 12.82 -22 0 23 25.61 16.35 -22 0 22 12.78 8.98 -22 0 21 4.10 11.25 -22 0 20 -3.09 11.85 -22 0 19 -6.10 8.64 -22 0 18 25.27 14.54 -22 0 17 7.78 14.16 -22 0 16 26.20 15.10 -22 0 15 0.20 8.91 -22 0 14 1.68 10.16 -22 0 13 -11.24 8.18 -22 0 12 12.82 8.35 -22 0 11 1.29 12.48 -22 0 10 246.88 36.35 -22 0 9 -1.67 5.60 -22 0 8 254.18 34.01 -22 0 7 4.02 7.79 -22 0 6 4.50 5.76 -22 0 5 5.29 8.25 -22 0 4 4.99 5.81 -22 0 2 101.00 25.62 -22 0 1 -6.53 14.12 -22 0 0 80.15 20.36 -22 0 -1 -9.92 13.26 -22 0 -2 13.12 11.39 -22 0 -3 7.38 15.53 -22 0 -4 -12.46 14.05 -22 0 -5 -1.95 10.54 -22 0 -6 6.04 14.14 -22 -2 22 7.54 8.68 -22 2 22 27.56 15.23 -22 -2 21 17.90 9.84 -22 2 21 -7.78 9.46 -22 -2 20 -11.77 14.35 -22 2 20 24.42 18.62 -22 -2 19 -9.00 11.44 -22 2 19 5.18 8.11 -22 -2 18 57.74 23.57 -22 2 18 8.68 9.21 -22 -2 17 24.24 11.14 -22 2 17 9.85 7.12 -22 -2 16 -5.13 10.74 -22 2 16 3.85 8.31 -22 2 15 12.57 11.32 -22 2 15 1.68 5.54 -22 2 14 78.25 21.40 -22 2 14 65.58 15.18 -22 2 13 39.76 12.57 -22 2 13 62.85 18.55 -22 2 12 38.47 13.26 -22 2 12 52.50 18.36 -22 2 11 29.77 15.65 -22 2 10 -6.40 9.70 -22 2 9 8.20 10.17 -22 2 8 36.36 15.93 -22 2 7 15.68 9.89 -22 2 6 131.84 23.99 -22 2 5 46.39 17.89 -22 2 5 38.66 13.34 -22 2 4 142.38 30.05 -22 2 4 175.99 25.51 -22 2 3 19.83 11.21 -22 2 2 36.87 20.13 -22 2 1 14.15 14.22 -22 2 0 -2.69 12.06 -22 2 -1 32.36 16.14 -22 2 -2 16.85 13.17 -22 -2 -3 7.34 10.13 -22 2 -3 -7.93 15.32 -22 -2 -4 -4.28 10.17 -22 2 -4 17.63 15.90 -22 -2 -5 -8.85 12.55 -22 -2 -6 15.77 17.82 -22 -2 -7 3.85 10.65 -22 4 21 16.14 16.23 -22 4 20 -1.99 14.47 -22 4 19 18.89 16.30 -22 4 19 -0.52 8.55 -22 4 18 2.66 11.31 -22 4 18 59.71 24.81 -22 4 17 1.56 8.74 -22 4 17 27.43 17.60 -22 4 16 -3.33 7.22 -22 4 16 5.96 7.46 -22 4 15 7.84 7.86 -22 4 15 -5.71 10.10 -22 4 14 4.86 8.97 -22 4 14 19.95 12.81 -22 4 13 -4.64 9.46 -22 4 13 1.27 9.48 -22 4 12 -0.33 7.71 -22 4 12 3.73 7.80 -22 4 11 36.85 14.79 -22 4 11 44.90 17.45 -22 4 10 15.59 11.80 -22 4 9 112.39 24.07 -22 4 8 12.90 8.99 -22 4 7 76.32 24.74 -22 4 7 98.13 22.38 -22 4 6 -6.54 8.41 -22 4 6 20.19 14.28 -22 4 5 4.34 8.25 -22 4 5 54.85 17.54 -22 4 4 4.68 9.76 -22 4 3 4.27 7.66 -22 4 2 25.17 18.46 -22 4 1 58.61 24.09 -22 4 0 27.17 17.53 -22 4 -1 2.89 11.80 -22 4 -2 3.99 9.95 -22 6 20 5.55 14.45 -22 6 19 14.22 12.28 -22 6 18 9.44 11.03 -22 6 18 -12.05 11.79 -22 6 17 0.13 13.88 -22 6 17 6.42 11.80 -22 6 16 -15.38 14.54 -22 6 16 -25.72 16.01 -22 6 15 -3.80 12.41 -22 6 15 12.18 14.69 -22 6 14 -15.40 7.06 -22 6 14 2.25 7.55 -22 6 13 67.38 23.35 -22 6 13 104.84 27.69 -22 6 12 5.07 13.06 -22 6 12 25.96 15.18 -22 6 11 27.99 14.62 -22 6 11 11.68 11.50 -22 6 10 21.50 10.71 -22 6 10 34.93 17.37 -22 6 9 4.28 11.41 -22 6 8 36.16 22.01 -22 6 8 -3.47 6.35 -22 6 7 37.42 14.99 -22 6 7 21.84 11.11 -22 6 6 6.67 8.54 -22 6 5 80.61 25.36 -22 6 4 -14.73 10.99 -22 6 3 32.68 16.38 -22 6 2 11.40 11.93 -22 6 1 -1.65 9.80 -22 8 13 -30.97 18.84 -22 8 13 -3.35 14.92 -22 8 12 4.77 10.12 -22 8 12 -8.48 9.16 -22 8 11 10.60 13.44 -22 8 11 2.66 8.57 -22 8 10 11.29 16.23 -22 8 9 20.12 14.36 -22 8 8 34.61 14.91 -22 8 8 27.80 11.96 -22 8 7 8.87 15.13 -22 8 6 18.80 17.34 -22 8 5 -1.96 8.49 -23 -1 22 37.21 17.60 -23 1 22 8.11 14.18 -23 -1 21 -12.17 10.78 -23 1 21 -4.81 13.64 -23 -1 20 8.71 8.30 -23 1 20 15.96 9.55 -23 -1 19 -8.99 10.75 -23 1 19 5.08 8.32 -23 -1 18 8.34 10.08 -23 1 18 18.02 8.51 -23 -1 17 -5.77 9.53 -23 1 17 -0.15 8.10 -23 -1 16 40.22 17.79 -23 1 16 39.97 16.72 -23 -1 15 -4.69 11.17 -23 1 15 -14.99 7.87 -23 -1 14 70.67 18.65 -23 1 14 65.50 18.25 -23 -1 13 18.19 13.54 -23 1 13 -10.43 8.14 -23 -1 12 36.66 13.62 -23 1 12 53.67 18.92 -23 -1 11 57.48 18.37 -23 1 11 52.83 18.63 -23 -1 10 67.68 20.04 -23 1 10 78.04 21.44 -23 -1 9 55.90 18.03 -23 1 9 22.44 9.16 -23 -1 8 77.37 20.80 -23 1 8 43.20 14.74 -23 -1 7 3.97 8.89 -23 1 7 1.23 7.21 -23 -1 6 40.88 15.26 -23 1 6 31.62 13.19 -23 -1 5 -1.33 7.67 -23 1 5 -4.37 6.05 -23 -1 4 19.64 12.36 -23 1 3 18.62 12.48 -23 1 2 6.29 6.08 -23 1 1 -10.84 13.99 -23 1 0 -5.03 7.55 -23 -1 -1 2.21 7.36 -23 1 -1 16.16 15.22 -23 -1 -2 -0.98 8.80 -23 1 -2 -44.12 21.48 -23 -1 -3 -5.50 9.45 -23 1 -3 13.38 13.85 -23 -1 -4 -5.36 14.43 -23 1 -4 10.12 10.06 -23 -1 -5 -3.86 12.68 -23 -1 -6 -8.18 12.91 -23 -3 21 17.57 12.19 -23 3 21 46.76 22.19 -23 -3 20 28.71 21.07 -23 3 20 -14.61 13.85 -23 -3 19 1.41 14.62 -23 3 19 19.25 9.06 -23 3 18 42.37 18.37 -23 3 17 7.89 10.76 -23 3 16 3.28 7.80 -23 3 15 63.30 18.30 -23 3 15 81.03 20.99 -23 3 14 6.01 7.68 -23 3 14 20.09 14.90 -23 3 13 45.32 17.15 -23 3 13 90.30 24.47 -23 3 12 2.02 9.15 -23 3 12 11.60 11.54 -23 3 11 20.28 9.33 -23 3 10 38.64 12.53 -23 3 9 9.54 9.94 -23 3 8 55.70 16.60 -23 3 7 30.10 8.71 -23 3 6 8.25 9.67 -23 3 6 21.51 11.09 -23 3 5 35.23 19.04 -23 3 4 -15.75 15.58 -23 3 3 38.16 16.38 -23 3 2 29.42 14.28 -23 3 1 -15.64 14.78 -23 3 0 7.80 11.60 -23 3 -1 4.22 10.11 -23 3 -2 16.04 15.79 -23 5 19 11.74 11.69 -23 5 19 11.32 13.29 -23 5 18 3.32 10.71 -23 5 18 26.16 22.79 -23 5 17 20.79 12.74 -23 5 17 27.08 12.59 -23 5 16 -8.46 9.37 -23 5 16 10.08 7.78 -23 5 15 26.21 14.38 -23 5 15 31.67 17.42 -23 5 14 4.13 9.31 -23 5 14 21.19 11.85 -23 5 13 43.43 19.69 -23 5 13 73.47 23.56 -23 5 12 12.53 12.49 -23 5 12 -14.00 11.98 -23 5 11 64.57 20.72 -23 5 11 67.49 19.80 -23 5 10 16.36 8.27 -23 5 9 38.79 15.97 -23 5 8 28.28 11.00 -23 5 7 12.51 12.83 -23 5 7 7.86 9.90 -23 5 6 8.81 13.45 -23 5 5 17.47 18.06 -23 5 4 -2.75 10.71 -23 5 3 13.20 10.95 -23 5 2 -6.79 10.31 -23 5 1 -16.73 9.16 -23 7 18 19.89 15.38 -23 7 17 -10.42 16.31 -23 7 16 3.83 14.20 -23 7 15 21.44 17.18 -23 7 15 0.39 10.68 -23 7 14 27.26 16.31 -23 7 14 30.71 12.68 -23 7 13 -3.09 12.13 -23 7 13 -3.78 12.37 -23 7 12 2.24 9.02 -23 7 12 16.45 15.09 -23 7 11 17.56 12.75 -23 7 11 27.61 15.22 -23 7 10 -18.29 16.29 -23 7 10 0.22 10.87 -23 7 9 1.99 7.70 -23 7 9 24.14 18.55 -23 7 8 13.38 16.07 -23 7 8 -3.29 8.93 -23 7 7 0.38 9.83 -23 7 6 5.44 9.22 -23 7 5 17.26 14.96 -24 0 21 16.22 15.53 -24 0 20 99.36 29.74 -24 0 19 20.03 17.24 -24 0 18 125.61 31.03 -24 0 17 11.32 16.91 -24 0 16 3.02 7.41 -24 0 15 0.91 11.56 -24 0 14 7.16 12.69 -24 0 13 1.98 9.09 -24 0 12 38.38 17.67 -24 0 11 2.78 10.58 -24 0 10 54.54 17.86 -24 0 9 -12.93 10.89 -24 0 8 50.54 14.23 -24 0 7 28.25 14.48 -24 0 6 6.33 9.20 -24 0 1 -7.06 10.96 -24 0 0 -3.40 8.97 -24 0 -1 -16.43 14.50 -24 0 -2 2.30 10.83 -24 0 -3 -9.60 14.46 -24 -2 21 21.81 20.94 -24 2 21 28.70 17.25 -24 -2 20 15.02 14.31 -24 2 20 12.34 10.96 -24 -2 19 20.19 13.27 -24 2 19 13.01 16.57 -24 -2 18 7.63 9.33 -24 2 18 -1.06 12.43 -24 -2 17 4.26 7.56 -24 2 17 0.48 9.02 -24 -2 16 77.12 23.70 -24 2 16 55.19 18.90 -24 -2 15 29.71 13.95 -24 2 15 0.15 10.15 -24 -2 14 99.20 25.15 -24 2 14 106.81 26.62 -24 2 13 51.73 19.87 -24 2 12 44.19 18.05 -24 2 11 -3.16 7.43 -24 2 10 -12.00 14.72 -24 2 9 6.92 11.77 -24 2 8 8.23 12.77 -24 2 7 -0.11 7.65 -24 2 6 -3.18 7.47 -24 2 4 -0.68 8.53 -24 2 3 -0.64 9.32 -24 2 2 -5.03 13.57 -24 2 1 -15.54 8.32 -24 2 0 10.81 11.37 -24 2 -1 -5.26 12.99 -24 4 19 29.59 16.13 -24 4 18 25.13 18.21 -24 4 17 25.47 17.24 -24 4 16 4.60 8.18 -24 4 15 -6.71 7.77 -24 4 15 15.28 11.53 -24 4 14 -1.67 10.61 -24 4 14 16.79 11.00 -24 4 13 10.11 8.82 -24 4 13 28.10 14.06 -24 4 12 3.80 8.05 -24 4 12 -1.46 6.19 -24 4 11 29.69 13.64 -24 4 11 46.41 16.13 -24 4 10 6.33 6.25 -24 4 9 45.33 17.90 -24 4 8 13.73 13.24 -24 4 6 7.00 8.38 -24 4 5 23.90 16.73 -24 4 4 -4.48 10.01 -24 4 3 6.04 11.59 -24 4 2 -0.12 10.01 -24 6 19 26.21 18.78 -24 6 18 26.29 16.43 -24 6 17 18.53 16.89 -24 6 16 22.67 17.82 -24 6 16 23.19 14.39 -24 6 15 57.85 20.81 -24 6 15 29.62 16.45 -24 6 14 1.05 8.67 -24 6 14 14.84 14.74 -24 6 13 33.99 19.28 -24 6 13 36.94 16.28 -24 6 12 5.42 11.69 -24 6 12 5.50 13.55 -24 6 11 10.64 13.60 -24 6 11 -7.19 11.04 -24 6 10 2.15 7.97 -24 6 10 7.47 10.42 -24 6 9 -12.55 13.12 -24 6 7 17.73 13.63 -24 6 6 -1.11 12.24 -25 -1 20 8.57 11.39 -25 1 20 46.47 22.93 -25 -1 19 17.01 14.27 -25 1 19 41.53 21.87 -25 -1 18 15.19 8.49 -25 1 18 6.35 14.29 -25 -1 17 -4.27 10.63 -25 1 17 33.80 17.89 -25 -1 16 7.70 7.40 -25 1 16 21.90 13.69 -25 -1 15 11.50 9.85 -25 1 15 13.00 8.67 -25 -1 14 28.98 16.52 -25 1 14 -1.09 11.63 -25 -1 13 -2.92 12.20 -25 1 13 0.95 10.92 -25 -1 12 6.41 8.04 -25 1 12 -11.59 12.60 -25 -1 11 11.07 9.69 -25 1 11 13.71 13.81 -25 -1 10 -2.61 8.70 -25 1 10 -2.56 7.30 -25 -1 9 7.37 7.42 -25 1 9 23.37 12.27 -25 -1 8 1.60 7.22 -25 1 8 18.44 11.57 -25 -1 7 -10.71 9.30 -25 1 7 7.81 13.23 -25 -1 6 -1.31 11.34 -25 1 2 19.35 14.25 -25 1 1 18.20 15.91 -25 1 0 -8.07 10.14 -25 3 19 2.52 12.94 -25 -3 18 -0.27 12.46 -25 3 18 17.27 16.71 -25 3 17 0.94 8.35 -25 3 16 -8.49 12.67 -25 3 15 12.16 10.71 -25 3 14 2.73 10.52 -25 3 13 44.67 18.43 -25 3 12 -5.97 9.08 -25 3 11 30.50 16.13 -25 3 10 -4.53 8.09 -25 3 9 20.08 14.10 -25 3 8 -22.76 14.96 -25 3 5 14.84 12.55 -25 3 4 -3.75 9.02 -25 3 3 -6.45 12.06 -25 5 16 2.56 11.34 -25 5 15 10.36 11.92 -25 5 15 -20.72 13.82 -25 5 14 -2.43 8.31 -25 5 14 -1.56 8.58 -25 5 13 19.74 12.40 -25 5 13 24.05 13.54 -25 5 12 2.89 7.24 -25 5 12 -11.91 13.95 -25 5 11 12.15 15.45 -25 5 11 8.27 7.85 -25 5 10 7.20 9.49 -25 5 9 1.74 10.19 -25 5 6 -4.22 10.11 -25 7 12 25.04 15.40 -25 7 11 -5.11 9.96 -26 0 19 32.20 22.05 -26 0 18 2.49 9.90 -26 0 17 -5.80 8.41 -26 0 16 -6.73 8.11 -26 0 15 -27.35 15.15 -26 0 14 9.33 8.77 -26 0 13 -5.47 12.20 -26 0 12 2.56 11.01 -26 0 11 9.18 10.51 -26 0 10 7.09 12.10 -26 0 9 -21.06 15.40 -26 0 8 38.08 19.16 -26 -2 18 28.94 20.34 -26 2 18 -25.50 18.60 -26 -2 17 5.10 14.12 -26 2 17 11.59 13.92 -26 -2 16 3.49 11.03 -26 2 16 -16.22 10.06 -26 -2 15 22.22 14.51 -26 2 15 -24.33 15.03 -26 -2 14 -10.47 9.64 -26 2 14 -4.80 9.41 -26 -2 13 8.17 14.52 -26 2 13 -5.13 12.61 -26 -2 12 3.30 7.52 -26 2 12 20.42 16.42 -26 -2 11 10.50 12.42 -26 2 11 14.33 11.80 -26 -2 10 20.86 8.92 -26 2 10 35.63 17.15 -26 -2 9 15.46 10.68 -26 2 9 9.72 10.62 -26 -2 8 0.93 15.74 -26 -2 7 31.97 12.88 -26 4 17 -7.86 13.25 -26 4 16 -10.02 11.33 -26 4 15 23.00 15.77 -26 4 14 18.21 18.28 -26 4 13 12.23 16.01 -26 4 12 9.86 13.74 -26 4 11 -1.19 10.07 -26 4 10 7.77 8.84 -26 6 15 -2.35 8.60 -26 6 14 -7.19 9.87 -26 6 13 -10.14 14.85 -26 6 13 31.79 18.44 -26 6 12 7.39 11.24 -26 6 12 20.79 16.54 -26 6 11 5.50 14.12 -26 6 11 8.90 12.19 -26 6 10 -2.89 9.81 -27 1 18 20.04 18.94 -27 -1 17 8.86 16.81 -27 1 17 3.06 10.02 -27 -1 16 1.50 12.46 -27 1 16 20.32 17.17 -27 -1 15 34.78 18.15 -27 1 15 15.76 11.50 -27 -1 14 11.52 14.95 -27 1 14 10.76 12.60 -27 -1 13 -13.17 14.27 -27 1 13 21.14 15.16 -27 -1 12 12.32 9.02 -27 1 12 26.12 17.92 -27 -1 11 -3.94 8.86 -27 1 11 -19.89 11.69 -27 -1 10 35.82 19.09 -27 1 10 31.28 17.12 -27 -1 9 -1.11 8.83 -27 1 9 2.27 7.04 -27 3 16 0.90 10.70 -27 -3 15 19.17 12.42 -27 3 15 5.05 9.23 -27 3 14 6.62 10.02 -27 3 13 -3.77 10.28 -27 3 12 -21.18 15.84 -27 3 11 49.90 21.63 -27 3 10 -20.16 14.55 -27 5 14 16.44 16.19 -27 5 13 26.54 18.95 -27 5 12 14.71 15.55 -27 5 11 9.19 10.99 -28 0 16 44.66 20.12 -28 0 15 -5.64 15.61 -28 0 14 20.95 13.67 -28 0 13 -12.49 13.85 -28 0 12 35.59 18.37 -28 0 11 4.20 8.22 -28 0 10 -14.19 15.39 -28 2 16 -6.24 9.73 -28 -2 15 31.43 16.18 -28 2 15 14.25 16.64 -28 -2 14 5.35 10.07 -28 2 14 6.55 7.55 -28 -2 13 -5.55 11.54 -28 2 13 -8.01 9.32 -28 -2 12 23.79 16.19 -28 2 12 15.88 13.33 -28 -2 11 6.77 10.34 -28 2 11 10.34 14.64 -28 -2 10 24.80 12.45 -28 4 14 -3.85 9.47 -28 4 13 13.11 11.55 -28 4 12 -0.31 11.62 -29 1 15 13.90 12.04 -29 -1 14 -10.07 15.24 -29 1 14 2.46 14.74 -29 -1 13 7.05 13.59 -29 1 13 -6.64 9.91 -29 -1 12 -10.28 11.55 -29 1 12 21.83 13.56 -29 -1 11 7.48 12.16 -29 3 14 10.66 15.63 -29 3 13 -9.39 10.13 -29 -3 11 1.40 12.21 -30 0 13 4.56 14.07 0 0 0 0.00 0.00 TITL javellin in C2/c REM C2/c (#15 in standard setting) CELL 0.71073 22.168108 9.904656 20.589566 90.0000 117.1825 90.0000 ZERR 9.00 0.001442 0.000359 0.001155 0.0000 0.0078 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H O Se Rb UNIT 108.00 225.00 90.00 9.00 9.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 91517 _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 1.057 _oxdiff_exptl_absorpt_empirical_full_min 0.940 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' '-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 Rb01 Rb 0.61821(2) 0.55203(5) 0.76859(2) 0.05100(16) Uani 1 1 d D . . . . Se02 Se 0.47542(3) 0.78409(6) 0.64065(3) 0.0624(2) Uani 1 1 d D . . . . O003 O 0.65870(19) 0.6887(4) 0.66858(18) 0.0648(11) Uani 1 1 d . . . . . O004 O 0.6629(2) 0.3171(3) 0.87574(19) 0.0654(11) Uani 1 1 d . . . . . O005 O 0.74372(18) 0.7284(3) 0.8164(2) 0.0669(11) Uani 1 1 d . . . . . O006 O 0.60706(17) 0.4294(4) 0.62822(17) 0.0599(10) Uani 1 1 d . . . . . O007 O 0.72435(19) 0.5747(4) 0.92138(18) 0.0684(11) Uani 1 1 d . . . . . O008 O 0.58168(18) 0.2698(3) 0.7255(2) 0.0671(11) Uani 1 1 d . . . . . O009 O 0.47343(17) 0.6258(3) 0.65155(18) 0.0740(11) Uani 1 1 d . . . . . O00A O 0.41485(18) 0.8550(4) 0.65734(19) 0.0896(14) Uani 1 1 d D . . . . H00A H 0.4415(7) 0.8675(16) 0.7065(5) 0.134 Uiso 1 1 d D U . . . O00B O 0.54748(18) 0.8468(4) 0.70315(19) 0.0883(13) Uani 1 1 d . . . . . O00C O 0.4620(2) 0.8299(4) 0.56135(18) 0.1117(16) Uani 1 1 d . . . . . C00D C 0.5570(3) 0.3267(6) 0.6046(3) 0.0786(19) Uani 1 1 d . . . . . H00B H 0.550861 0.290457 0.558191 0.094 Uiso 1 1 calc R U . . . H00C H 0.514038 0.364025 0.597806 0.094 Uiso 1 1 calc R U . . . C00E C 0.5970(3) 0.1704(5) 0.7794(3) 0.0784(19) Uani 1 1 d . . . . . H00D H 0.638707 0.124876 0.787907 0.094 Uiso 1 1 calc R U . . . H00E H 0.560960 0.103768 0.762750 0.094 Uiso 1 1 calc R U . . . C00F C 0.6048(3) 0.2324(6) 0.8487(3) 0.083(2) Uani 1 1 d D . . . . H00F H 0.564772 0.284804 0.839774 0.100 Uiso 1 1 calc R U . . . H00G H 0.610380 0.162536 0.884028 0.100 Uiso 1 1 calc R U . . . C00G C 0.7227(3) 0.8370(6) 0.7674(3) 0.0765(18) Uani 1 1 d . . . . . H00H H 0.757116 0.906862 0.784361 0.092 Uiso 1 1 calc R U . . . H00I H 0.681119 0.875087 0.764327 0.092 Uiso 1 1 calc R U . . . C00H C 0.7625(3) 0.7717(6) 0.8889(3) 0.0801(19) Uani 1 1 d . . . . . H00J H 0.724571 0.816596 0.890959 0.096 Uiso 1 1 calc R U . . . H00K H 0.799882 0.835130 0.904518 0.096 Uiso 1 1 calc R U . . . C00I C 0.5902(3) 0.5365(6) 0.5771(3) 0.0701(18) Uani 1 1 d . . . . . H00L H 0.549573 0.581665 0.572446 0.084 Uiso 1 1 calc R U . . . H00M H 0.581067 0.500662 0.529660 0.084 Uiso 1 1 calc R U . . . C00J C 0.6467(3) 0.6338(6) 0.6017(3) 0.0729(18) Uani 1 1 d . . . . . H00N H 0.687278 0.588546 0.606201 0.087 Uiso 1 1 calc R U . . . H00O H 0.635651 0.705259 0.565802 0.087 Uiso 1 1 calc R U . . . C00K C 0.6766(3) 0.3773(6) 0.9434(3) 0.082(2) Uani 1 1 d D . . . . H00P H 0.683721 0.308073 0.979537 0.099 Uiso 1 1 calc R U . . . H00Q H 0.638572 0.432831 0.938133 0.099 Uiso 1 1 calc R U . . . C00L C 0.7110(3) 0.7882(6) 0.6942(3) 0.083(2) Uani 1 1 d . . . . . H00R H 0.697964 0.863185 0.660212 0.099 Uiso 1 1 calc R U . . . H00S H 0.752507 0.749515 0.697449 0.099 Uiso 1 1 calc R U . . . C00M C 0.5783(3) 0.2184(6) 0.6595(3) 0.0777(19) Uani 1 1 d . . . . . H00T H 0.546214 0.144394 0.641806 0.093 Uiso 1 1 calc R U . . . H00U H 0.622472 0.184521 0.668280 0.093 Uiso 1 1 calc R U . . . O00N O 0.4255(3) 1.0835(6) 0.4852(5) 0.160(2) Uani 1 1 d G . . . . H00Z H 0.436968 1.008566 0.507745 0.241 Uiso 1 1 d G U . . . H H 0.455530 1.097966 0.471091 0.241 Uiso 1 1 d G U . . . C00O C 0.7831(3) 0.6524(7) 0.9377(3) 0.087(2) Uani 1 1 d . . . . . H00V H 0.815943 0.599091 0.929936 0.104 Uiso 1 1 calc R U . . . H00W H 0.803661 0.681013 0.988326 0.104 Uiso 1 1 calc R U . . . C00P C 0.7385(3) 0.4617(6) 0.9672(3) 0.084(2) Uani 1 1 d . . . . . H00X H 0.753624 0.490985 1.017206 0.100 Uiso 1 1 calc R U . . . H00Y H 0.774526 0.408950 0.965299 0.100 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 Rb01 0.0550(3) 0.0489(3) 0.0503(3) 0.0049(3) 0.0250(3) 0.0029(3) Se02 0.0855(5) 0.0513(4) 0.0545(3) 0.0039(3) 0.0355(3) 0.0110(4) O003 0.079(3) 0.068(3) 0.060(2) 0.005(2) 0.043(2) -0.003(2) O004 0.089(3) 0.060(3) 0.064(2) 0.007(2) 0.050(2) 0.002(2) O005 0.070(3) 0.067(2) 0.065(2) 0.002(2) 0.032(2) -0.009(2) O006 0.060(3) 0.073(3) 0.047(2) -0.001(2) 0.0234(19) 0.007(2) O007 0.068(3) 0.074(3) 0.055(2) 0.004(2) 0.021(2) -0.001(2) O008 0.085(3) 0.051(2) 0.072(2) 0.000(2) 0.042(2) -0.005(2) O009 0.085(3) 0.048(2) 0.093(3) -0.002(2) 0.045(2) 0.000(2) O00A 0.069(3) 0.098(3) 0.092(3) -0.022(3) 0.028(2) 0.028(2) O00B 0.073(3) 0.103(3) 0.098(3) -0.036(3) 0.047(2) -0.030(2) O00C 0.170(5) 0.103(3) 0.065(2) 0.033(2) 0.056(3) 0.036(3) C00D 0.073(5) 0.104(5) 0.057(4) -0.020(4) 0.028(3) -0.011(4) C00E 0.085(5) 0.051(4) 0.110(5) 0.001(4) 0.053(4) -0.012(3) C00F 0.098(6) 0.070(4) 0.096(5) 0.025(4) 0.056(4) 0.000(4) C00G 0.068(4) 0.076(4) 0.094(5) -0.012(4) 0.044(4) -0.025(4) C00H 0.076(5) 0.088(5) 0.082(4) -0.034(4) 0.041(4) -0.037(4) C00I 0.070(4) 0.100(5) 0.038(3) -0.006(4) 0.023(3) 0.023(4) C00J 0.096(5) 0.080(4) 0.057(4) 0.021(4) 0.048(4) 0.026(4) C00K 0.134(6) 0.072(4) 0.068(4) 0.025(4) 0.070(4) 0.018(4) C00L 0.073(5) 0.089(5) 0.092(5) 0.026(4) 0.043(4) -0.011(4) C00M 0.086(5) 0.071(4) 0.081(4) -0.028(4) 0.043(4) -0.014(4) O00N 0.141(5) 0.131(5) 0.212(6) 0.066(4) 0.083(4) 0.026(4) C00O 0.068(5) 0.122(6) 0.057(4) -0.015(4) 0.016(4) -0.002(5) C00P 0.120(6) 0.081(5) 0.045(3) 0.003(4) 0.033(4) 0.015(4) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rb Rb -0.9393 2.9676 '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 O003 Rb01 O004 139.52(10) . . ? O003 Rb01 O005 55.47(10) . . ? O003 Rb01 O006 55.50(10) . . ? O003 Rb01 O007 111.29(11) . . ? O003 Rb01 O008 111.04(11) . . ? O003 Rb01 O009 83.41(10) . . ? O003 Rb01 O009 136.09(9) . 2_656 ? O003 Rb01 O00A 95.74(9) . 2_656 ? O003 Rb01 O00B 62.89(10) . . ? O003 Rb01 C00F 146.60(13) . . ? O003 Rb01 C00K 145.79(13) . . ? O004 Rb01 O009 82.87(9) . 2_656 ? O004 Rb01 O009 128.54(10) . . ? O004 Rb01 O00A 113.15(9) . 2_656 ? O004 Rb01 O00B 155.47(10) . . ? O004 Rb01 C00F 22.29(10) . . ? O004 Rb01 C00K 22.05(10) . . ? O005 Rb01 O004 104.94(10) . . ? O005 Rb01 O009 125.89(9) . . ? O005 Rb01 O009 113.63(9) . 2_656 ? O005 Rb01 O00A 73.55(9) . 2_656 ? O005 Rb01 O00B 79.50(9) . . ? O005 Rb01 C00F 127.16(12) . . ? O005 Rb01 C00K 95.34(13) . . ? O006 Rb01 O004 104.00(10) . . ? O006 Rb01 O005 101.66(11) . . ? O006 Rb01 O009 141.10(9) . 2_656 ? O006 Rb01 O009 75.46(9) . . ? O006 Rb01 O00A 142.59(9) . 2_656 ? O006 Rb01 O00B 98.53(9) . . ? O006 Rb01 C00F 95.45(13) . . ? O006 Rb01 C00K 125.84(12) . . ? O007 Rb01 O004 56.57(11) . . ? O007 Rb01 O005 56.36(11) . . ? O007 Rb01 O006 136.27(10) . . ? O007 Rb01 O009 79.67(10) . 2_656 ? O007 Rb01 O009 148.20(10) . . ? O007 Rb01 O00A 72.65(9) . 2_656 ? O007 Rb01 O00B 111.52(9) . . ? O007 Rb01 C00F 76.95(13) . . ? O007 Rb01 C00K 40.16(12) . . ? O008 Rb01 O004 56.22(10) . . ? O008 Rb01 O005 136.91(10) . . ? O008 Rb01 O006 55.95(11) . . ? O008 Rb01 O007 111.73(10) . . ? O008 Rb01 O009 102.64(10) . 2_656 ? O008 Rb01 O009 86.83(9) . . ? O008 Rb01 O00A 147.52(10) . 2_656 ? O008 Rb01 O00B 134.95(9) . . ? O008 Rb01 C00F 40.57(12) . . ? O008 Rb01 C00K 76.79(12) . . ? O009 Rb01 O009 70.91(10) . 2_656 ? O009 Rb01 O00A 45.28(8) 2_656 2_656 ? O009 Rb01 O00A 78.06(8) . 2_656 ? O009 Rb01 O00B 73.45(9) 2_656 . ? O009 Rb01 O00B 48.86(8) . . ? O009 Rb01 C00F 106.70(12) . . ? O009 Rb01 C00F 76.44(12) 2_656 . ? O009 Rb01 C00K 68.14(11) 2_656 . ? O009 Rb01 C00K 130.78(13) . . ? O00A Rb01 C00F 117.35(12) 2_656 . ? O00A Rb01 C00K 91.52(11) 2_656 . ? O00B Rb01 O00A 44.12(8) . 2_656 ? O00B Rb01 C00F 146.35(12) . . ? O00B Rb01 C00K 135.22(11) . . ? C00F Rb01 C00K 37.71(13) . . ? Rb01 Se02 Rb01 77.289(17) . 2_656 ? O009 Se02 Rb01 51.44(12) . . ? O009 Se02 Rb01 47.59(14) . 2_656 ? O009 Se02 O00A 107.9(2) . . ? O009 Se02 O00B 109.96(17) . . ? O00A Se02 Rb01 61.41(14) . 2_656 ? O00A Se02 Rb01 126.61(13) . . ? O00B Se02 Rb01 59.09(13) . . ? O00B Se02 Rb01 111.67(14) . 2_656 ? O00B Se02 O00A 105.20(18) . . ? O00C Se02 Rb01 137.49(17) . 2_656 ? O00C Se02 Rb01 126.04(16) . . ? O00C Se02 O009 115.07(19) . . ? O00C Se02 O00A 107.3(2) . . ? O00C Se02 O00B 110.8(2) . . ? C00J O003 Rb01 122.4(3) . . ? C00J O003 C00L 113.1(5) . . ? C00L O003 Rb01 121.2(3) . . ? C00F O004 Rb01 103.4(3) . . ? C00K O004 Rb01 104.1(3) . . ? C00K O004 C00F 112.6(5) . . ? C00G O005 Rb01 104.7(3) . . ? C00G O005 C00H 111.5(4) . . ? C00H O005 Rb01 107.4(3) . . ? C00D O006 Rb01 108.9(3) . . ? C00D O006 C00I 112.4(4) . . ? C00I O006 Rb01 106.6(3) . . ? C00O O007 Rb01 119.6(3) . . ? C00P O007 Rb01 118.7(3) . . ? C00P O007 C00O 112.0(5) . . ? C00E O008 Rb01 119.7(3) . . ? C00E O008 C00M 113.1(4) . . ? C00M O008 Rb01 121.1(3) . . ? Rb01 O009 Rb01 102.72(10) . 2_656 ? Se02 O009 Rb01 111.12(17) . 2_656 ? Se02 O009 Rb01 104.91(15) . . ? Rb01 O00A H00A 78.3(12) 2_656 . ? Se02 O00A Rb01 94.26(14) . 2_656 ? Se02 O00A H00A 96.2(8) . . ? Se02 O00B Rb01 95.51(15) . . ? Rb01 C00D H00B 159.7 . . ? Rb01 C00D H00C 80.2 . . ? O006 C00D Rb01 50.1(2) . . ? O006 C00D H00B 109.8 . . ? O006 C00D H00C 109.8 . . ? O006 C00D C00M 109.4(4) . . ? H00B C00D H00C 108.2 . . ? C00M C00D Rb01 83.4(3) . . ? C00M C00D H00B 109.8 . . ? C00M C00D H00C 109.8 . . ? O008 C00E H00D 109.6 . . ? O008 C00E H00E 109.6 . . ? O008 C00E C00F 110.4(4) . . ? H00D C00E H00E 108.1 . . ? C00F C00E H00D 109.6 . . ? C00F C00E H00E 109.6 . . ? Rb01 C00F H00F 72.9 . . ? Rb01 C00F H00G 161.8 . . ? O004 C00F Rb01 54.4(2) . . ? O004 C00F C00E 107.9(5) . . ? O004 C00F H00F 110.1 . . ? O004 C00F H00G 110.1 . . ? C00E C00F Rb01 85.5(3) . . ? C00E C00F H00F 110.1 . . ? C00E C00F H00G 110.1 . . ? H00F C00F H00G 108.4 . . ? Rb01 C00G H00H 160.9 . . ? Rb01 C00G H00I 73.5 . . ? O005 C00G Rb01 53.6(2) . . ? O005 C00G H00H 109.9 . . ? O005 C00G H00I 109.9 . . ? O005 C00G C00L 109.0(5) . . ? H00H C00G H00I 108.3 . . ? C00L C00G Rb01 86.5(3) . . ? C00L C00G H00H 109.9 . . ? C00L C00G H00I 109.9 . . ? Rb01 C00H H00J 78.4 . . ? Rb01 C00H H00K 160.6 . . ? O005 C00H Rb01 51.2(2) . . ? O005 C00H H00J 109.9 . . ? O005 C00H H00K 109.9 . . ? O005 C00H C00O 108.9(5) . . ? H00J C00H H00K 108.3 . . ? C00O C00H Rb01 83.7(3) . . ? C00O C00H H00J 109.9 . . ? C00O C00H H00K 109.9 . . ? Rb01 C00I H00L 77.5 . . ? Rb01 C00I H00M 160.7 . . ? O006 C00I Rb01 51.8(2) . . ? O006 C00I H00L 109.7 . . ? O006 C00I H00M 109.7 . . ? O006 C00I C00J 109.8(4) . . ? H00L C00I H00M 108.2 . . ? C00J C00I Rb01 84.6(3) . . ? C00J C00I H00L 109.7 . . ? C00J C00I H00M 109.7 . . ? O003 C00J C00I 110.0(5) . . ? O003 C00J H00N 109.7 . . ? O003 C00J H00O 109.7 . . ? C00I C00J H00N 109.7 . . ? C00I C00J H00O 109.7 . . ? H00N C00J H00O 108.2 . . ? Rb01 C00K H00P 161.7 . . ? Rb01 C00K H00Q 73.9 . . ? O004 C00K Rb01 53.8(2) . . ? O004 C00K H00P 110.1 . . ? O004 C00K H00Q 110.1 . . ? O004 C00K C00P 108.2(5) . . ? H00P C00K H00Q 108.4 . . ? C00P C00K Rb01 85.2(3) . . ? C00P C00K H00P 110.1 . . ? C00P C00K H00Q 110.1 . . ? O003 C00L C00G 109.5(5) . . ? O003 C00L H00R 109.8 . . ? O003 C00L H00S 109.8 . . ? C00G C00L H00R 109.8 . . ? C00G C00L H00S 109.8 . . ? H00R C00L H00S 108.2 . . ? O008 C00M C00D 109.4(4) . . ? O008 C00M H00T 109.8 . . ? O008 C00M H00U 109.8 . . ? C00D C00M H00T 109.8 . . ? C00D C00M H00U 109.8 . . ? H00T C00M H00U 108.2 . . ? H00Z O00N H 104.4 . . ? O007 C00O C00H 107.9(5) . . ? O007 C00O H00V 110.1 . . ? O007 C00O H00W 110.1 . . ? C00H C00O H00V 110.1 . . ? C00H C00O H00W 110.1 . . ? H00V C00O H00W 108.4 . . ? O007 C00P C00K 109.7(5) . . ? O007 C00P H00X 109.7 . . ? O007 C00P H00Y 109.7 . . ? C00K C00P H00X 109.7 . . ? C00K C00P H00Y 109.7 . . ? H00X C00P H00Y 108.2 . . ? 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 Rb01 O003 2.927(4) . ? Rb01 O004 3.044(3) . ? Rb01 O005 3.043(3) . ? Rb01 O006 3.039(3) . ? Rb01 O007 2.953(3) . ? Rb01 O008 2.933(3) . ? Rb01 O009 3.227(4) 2_656 ? Rb01 O009 3.094(3) . ? Rb01 O00A 3.590(4) 2_656 ? Rb01 O00B 3.296(4) . ? Rb01 C00F 3.644(5) . ? Rb01 C00K 3.657(5) . ? Se02 O009 1.587(3) . ? Se02 O00A 1.684(4) . ? Se02 O00B 1.648(3) . ? Se02 O00C 1.586(4) . ? O003 C00J 1.390(5) . ? O003 C00L 1.426(5) . ? O004 C00F 1.421(6) . ? O004 C00K 1.416(6) . ? O005 C00G 1.401(5) . ? O005 C00H 1.421(6) . ? O006 C00D 1.418(6) . ? O006 C00I 1.418(5) . ? O007 C00O 1.415(6) . ? O007 C00P 1.404(6) . ? O008 C00E 1.404(5) . ? O008 C00M 1.421(6) . ? O00A H00A 0.918(9) . ? C00D H00B 0.9700 . ? C00D H00C 0.9700 . ? C00D C00M 1.471(6) . ? C00E H00D 0.9700 . ? C00E H00E 0.9700 . ? C00E C00F 1.489(7) . ? C00F H00F 0.9700 . ? C00F H00G 0.9700 . ? C00G H00H 0.9700 . ? C00G H00I 0.9700 . ? C00G C00L 1.489(7) . ? C00H H00J 0.9700 . ? C00H H00K 0.9700 . ? C00H C00O 1.481(6) . ? C00I H00L 0.9700 . ? C00I H00M 0.9700 . ? C00I C00J 1.475(6) . ? C00J H00N 0.9700 . ? C00J H00O 0.9700 . ? C00K H00P 0.9700 . ? C00K H00Q 0.9700 . ? C00K C00P 1.485(7) . ? C00L H00R 0.9700 . ? C00L H00S 0.9700 . ? C00M H00T 0.9700 . ? C00M H00U 0.9700 . ? O00N H00Z 0.8499 . ? O00N H 0.8507 . ? C00O H00V 0.9700 . ? C00O H00W 0.9700 . ? C00P H00X 0.9700 . ? C00P H00Y 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 Rb01 Se02 O009 Rb01 -110.31(17) 2_656 . . . ? Rb01 Se02 O009 Rb01 110.31(17) . . . 2_656 ? Rb01 Se02 O00A Rb01 -44.18(15) . . . 2_656 ? Rb01 Se02 O00B Rb01 59.08(12) 2_656 . . . ? Rb01 O003 C00J C00I 23.0(6) . . . . ? Rb01 O003 C00L C00G -17.7(6) . . . . ? Rb01 O004 C00F C00E 70.6(4) . . . . ? Rb01 O004 C00K C00P -69.6(5) . . . . ? Rb01 O005 C00G C00L -70.4(5) . . . . ? Rb01 O005 C00H C00O 64.9(5) . . . . ? Rb01 O006 C00D C00M -63.0(5) . . . . ? Rb01 O006 C00I C00J 65.7(5) . . . . ? Rb01 O007 C00O C00H 36.8(6) . . . . ? Rb01 O007 C00P C00K -29.0(6) . . . . ? Rb01 O008 C00E C00F 22.8(6) . . . . ? Rb01 O008 C00M C00D -31.8(6) . . . . ? Rb01 C00D C00M O008 20.8(4) . . . . ? Rb01 C00G C00L O003 12.0(4) . . . . ? Rb01 C00H C00O O007 -24.6(4) . . . . ? Rb01 C00I C00J O003 -15.2(4) . . . . ? Rb01 C00K C00P O007 20.1(4) . . . . ? O004 C00K C00P O007 69.5(6) . . . . ? O005 C00G C00L O003 61.5(6) . . . . ? O005 C00H C00O O007 -69.9(6) . . . . ? O006 C00D C00M O008 64.3(6) . . . . ? O006 C00I C00J O003 -61.2(6) . . . . ? O008 C00E C00F Rb01 -15.8(4) . . . . ? O008 C00E C00F O004 -66.0(6) . . . . ? O009 Se02 O00A Rb01 10.62(16) . . . 2_656 ? O009 Se02 O00B Rb01 8.0(2) . . . . ? O00A Se02 O009 Rb01 -12.66(19) . . . 2_656 ? O00A Se02 O009 Rb01 -122.98(15) . . . . ? O00A Se02 O00B Rb01 123.89(16) . . . . ? O00B Se02 O009 Rb01 101.56(18) . . . 2_656 ? O00B Se02 O009 Rb01 -8.8(2) . . . . ? O00B Se02 O00A Rb01 -106.72(15) . . . 2_656 ? O00C Se02 O009 Rb01 117.2(2) . . . . ? O00C Se02 O009 Rb01 -132.5(2) . . . 2_656 ? O00C Se02 O00A Rb01 135.18(17) . . . 2_656 ? O00C Se02 O00B Rb01 -120.39(17) . . . . ? C00D O006 C00I Rb01 119.3(4) . . . . ? C00D O006 C00I C00J -175.0(4) . . . . ? C00E O008 C00M C00D 175.6(5) . . . . ? C00F O004 C00K Rb01 -111.3(4) . . . . ? C00F O004 C00K C00P 179.2(4) . . . . ? C00G O005 C00H Rb01 114.1(4) . . . . ? C00G O005 C00H C00O 179.0(5) . . . . ? C00H O005 C00G Rb01 -115.8(4) . . . . ? C00H O005 C00G C00L 173.8(5) . . . . ? C00I O006 C00D Rb01 -117.9(4) . . . . ? C00I O006 C00D C00M 179.1(4) . . . . ? C00J O003 C00L C00G -177.5(4) . . . . ? C00K O004 C00F Rb01 111.7(4) . . . . ? C00K O004 C00F C00E -177.6(4) . . . . ? C00L O003 C00J C00I -177.5(4) . . . . ? C00M O008 C00E C00F 175.8(5) . . . . ? C00O O007 C00P C00K -174.9(5) . . . . ? C00P O007 C00O C00H -177.6(5) . . . . ?