#------------------------------------------------------------------------------ #$Date: 2026-05-26 01:35:08 +0100 (Tue, 26 May 2026) $ #$Revision: 306089 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064418.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_7064418 loop_ _publ_author_name 'Wang, Jia' 'Zhang, Wenbin' 'Yang, Zhihua' 'Han, Shujuan' 'Pan, Shilie' _publ_section_title ; A2Sb2SO4F6 (A = NH4+, Na+): Two Sulfate Fluoride Crystals Exhibiting Enhanced Birefringence Driven by Stereochemically Active Antimony (III) ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D6NJ01379A _journal_year 2026 _chemical_formula_moiety '2(H4 N), F6 O4 S Sb2' _chemical_formula_sum 'F6 H8 N2 O4 S Sb2' _chemical_formula_weight 489.64 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary dual _audit_block_doi 10.25505/fiz.icsd.cc2r40kh _audit_creation_date 2026-03-23 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2026-03-30 deposited with the CCDC. 2026-05-25 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.718(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.9968(14) _cell_length_b 5.7135(7) _cell_length_c 18.886(3) _cell_measurement_reflns_used 9946 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 27.47 _cell_measurement_theta_min 3.40 _cell_volume 1047.9(3) _computing_cell_refinement 'SAINT V8.41 (?, 2016)' _computing_data_reduction 'SAINT V8.41 (?, 2016)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0584 _diffrn_reflns_av_unetI/netI 0.0227 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 35764 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.500 _diffrn_reflns_theta_min 2.097 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.441 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6670 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0977 before and 0.0636 after correction. The Ratio of minimum to maximum transmission is 0.8946. The \l/2 correction factor is Not present. ; _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 3.103 _exptl_crystal_description block _exptl_crystal_F_000 904 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.505 _refine_diff_density_min -0.778 _refine_diff_density_rms 0.095 _refine_ls_extinction_coef 0.00117(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 95 _refine_ls_number_reflns 2403 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.0219 _refine_ls_R_factor_gt 0.0186 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+1.6148P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.0471 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2164 _reflns_number_total 2403 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj01379a2.cif _cod_data_source_block s395_2_s _cod_original_cell_volume 1048.0(2) _cod_database_code 7064418 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.612 _shelx_estimated_absorpt_t_min 0.538 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All N(H,H,H,H) groups 2. Restrained distances N1-H3 0.88 with sigma of 0.02 3.a Riding coordinates: N1(H1,H2), N1(H3), N1(H4,N2,H5,H6,H7), N1(H8), N1(Sb1,Sb2,S1,O1,O2,O3,O4,F1, F2,F3,F4,F5,F6) ; _shelx_res_file ; TITL s395_2_s_a.res in P2(1)/c s395_2_s.res created by SHELXL-2018/3 at 11:49:29 on 23-Mar-2026 REM Old TITL S395_2_S in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.072, Rweak 0.001, Alpha 0.019 REM 0.204 for 230 systematic absences, Orientation as input REM Formula found by SHELXT: N O4 F5 S3 Sb2 CELL 0.71073 9.9968 5.7135 18.8865 90 103.718 90 ZERR 4 0.0014 0.0007 0.0026 0 0.005 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC F H N O S Sb UNIT 24 32 8 16 4 8 EQIV $1 1-X,-Y,1-Z EQIV $2 -X,1-Y,1-Z EQIV $3 -X,-Y,1-Z DFIX 0.88 N1 H3 L.S. 50 0 0 PLAN 5 SIZE 0.1 0.12 0.13 TEMP 23 CONF BIND Sb2 O3_$2 BIND Sb2 O4_$3 BIND Sb1 O2_$1 list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -2 1 2 OMIT -6 6 11 REM REM REM WGHT 0.017200 1.614800 EXTI 0.001175 FVAR 0.29277 N1 3 0.353296 0.261668 0.763427 11.00000 0.03247 0.03602 = 0.02889 0.00268 0.00722 0.00174 AFIX 3 H1 2 0.373126 0.118548 0.781477 11.00000 -1.20000 H2 2 0.338376 0.257018 0.714007 11.00000 -1.20000 AFIX 3 H3 2 0.412986 0.333548 0.791757 11.00000 -1.20000 AFIX 3 H4 2 0.277926 0.313798 0.775677 11.00000 -1.20000 N2 3 0.156066 -0.243182 0.569247 11.00000 0.03525 0.03290 = 0.03867 -0.00592 0.01012 -0.00394 H5 2 0.232446 -0.304142 0.597227 11.00000 -1.20000 H6 2 0.106296 -0.356262 0.543107 11.00000 -1.20000 H7 2 0.107176 -0.175022 0.597227 11.00000 -1.20000 AFIX 3 H8 2 0.178856 -0.134942 0.538767 11.00000 -1.20000 AFIX 3 SB1 6 0.502826 0.281818 0.591737 11.00000 0.02739 0.02907 = 0.02582 -0.00006 0.00800 -0.00555 SB2 6 -0.055704 0.248398 0.662597 11.00000 0.02525 0.02680 = 0.02497 0.00078 0.00673 -0.00070 S1 5 0.255426 0.228808 0.436337 11.00000 0.02798 0.02225 = 0.02307 0.00002 0.00554 -0.00044 O1 4 0.286106 0.358648 0.505887 11.00000 0.03593 0.04831 = 0.03478 -0.01344 0.00482 0.00158 O2 4 0.380856 0.112588 0.428327 11.00000 0.05110 0.06646 = 0.05937 -0.01435 0.01188 0.02733 O3 4 0.214406 0.391508 0.375627 11.00000 0.07633 0.04756 = 0.03651 0.01722 0.01970 0.01969 O4 4 0.144886 0.063218 0.436127 11.00000 0.07372 0.05966 = 0.05137 -0.00918 0.01951 -0.03998 F1 1 0.414166 0.516408 0.640897 11.00000 0.04644 0.03043 = 0.03194 -0.00521 0.00930 0.00203 F2 1 0.619776 0.242328 0.691427 11.00000 0.04682 0.04174 = 0.03288 0.00407 -0.00269 -0.00225 F3 1 0.390716 0.050288 0.622647 11.00000 0.04035 0.02882 = 0.05117 -0.00112 0.02008 -0.00955 F4 1 0.101126 0.036238 0.684967 11.00000 0.03299 0.04194 = 0.04949 -0.00928 0.00378 0.01173 F5 1 0.075406 0.481158 0.713687 11.00000 0.04265 0.04267 = 0.04725 -0.01811 0.00245 -0.00643 F6 1 0.003786 0.339288 0.577297 11.00000 0.04968 0.04717 = 0.03350 -0.00278 0.01844 -0.01924 AFIX 0 HKLF 4 REM s395_2_s_a.res in P2(1)/c REM wR2 = 0.0471, GooF = S = 1.039, Restrained GooF = 1.041 for all data REM R1 = 0.0186 for 2164 Fo > 4sig(Fo) and 0.0219 for all 2403 data REM 95 parameters refined using 1 restraints END WGHT 0.0172 1.6147 REM Highest difference peak 0.505, deepest hole -0.778, 1-sigma level 0.095 Q1 1 0.1224 0.1197 0.4053 11.00000 0.05 0.51 Q2 1 0.5023 0.1601 0.5927 11.00000 0.05 0.49 Q3 1 0.2087 -0.0280 0.4331 11.00000 0.05 0.47 Q4 1 0.1386 0.3539 0.3980 11.00000 0.05 0.41 Q5 1 0.3091 0.2133 0.8044 11.00000 0.05 0.36 ; _shelx_res_checksum 89219 _shelx_hkl_file ; 1 0 0 4.30 0.80 -1 0 0 4.40 0.90 -1 0 0 3.40 0.80 1 0 0 7.30 1.00 3 0 0 64.89 4.40 3 0 0 69.69 6.70 -3 0 0 72.29 9.40 3 0 0 60.29 5.10 -3 0 0 67.39 4.40 -3 0 0 55.19 4.80 -3 0 0 78.49 6.90 3 0 0 69.89 7.40 3 0 0 68.29 5.00 -3 0 0 69.49 5.10 -3 0 0 66.69 4.90 -4 0 0 982.40 43.40 4 0 0 973.30 45.00 -4 0 0 984.30 45.20 4 0 0 986.00 43.40 5 0 0 1095.89 51.79 5 0 0 1114.29 49.80 -5 0 0 1099.19 49.60 -5 0 0 1046.90 51.19 6 0 0 1.50 1.60 6 0 0 0.90 1.10 6 0 0 11.60 6.20 -6 0 0 3.40 2.10 -6 0 0 0.20 0.70 -6 0 0 5.70 2.10 6 0 0 1.30 1.40 -6 0 0 1.40 5.10 6 0 0 3.50 2.70 -6 0 0 2.50 2.70 -6 0 0 2.30 1.60 -7 0 0 2455.85 99.79 7 0 0 2297.77 98.89 -7 0 0 2279.07 101.19 7 0 0 2316.87 101.89 -8 0 0 174.98 13.50 8 0 0 186.18 22.30 8 0 0 186.98 24.50 -8 0 0 168.38 13.20 -8 0 0 188.48 14.10 -8 0 0 189.38 12.50 -8 0 0 118.79 19.20 8 0 0 177.18 12.10 8 0 0 177.38 14.60 -8 0 0 180.18 22.00 8 0 0 188.28 14.10 9 0 0 2030.90 83.89 -9 0 0 2095.89 87.19 -9 0 0 2240.48 90.39 -9 0 0 2106.19 101.29 9 0 0 2211.38 98.59 9 0 0 2143.09 111.39 9 0 0 2129.99 87.89 -9 0 0 2221.98 87.99 -9 0 0 2110.39 97.49 9 0 0 2255.87 90.69 -10 0 0 2.20 4.40 -10 0 0 5.10 11.70 10 0 0 0.00 12.90 -10 0 0 -0.10 1.00 10 0 0 0.10 1.30 10 0 0 2.40 2.50 10 0 0 -1.30 1.10 -10 0 0 0.20 1.20 -10 0 0 0.00 1.60 10 0 0 1.80 1.60 -10 0 0 2.80 2.50 10 0 0 0.00 1.10 11 0 0 453.85 31.20 11 0 0 500.85 26.00 -11 0 0 465.05 29.20 -11 0 0 453.35 28.40 11 0 0 451.85 26.00 -11 0 0 483.25 29.70 -11 0 0 477.75 37.70 -11 0 0 451.05 27.10 11 0 0 483.25 38.30 11 0 0 528.15 47.20 -11 0 0 624.64 48.00 -12 0 0 53.09 10.40 -12 0 0 66.49 12.40 12 0 0 62.29 31.20 12 0 0 53.19 9.20 -12 0 0 68.19 12.60 -12 0 0 84.89 26.50 12 0 0 65.99 13.70 12 0 0 78.59 10.70 0 -1 0 3.00 1.00 0 -1 0 -0.20 1.00 0 -1 0 0.60 0.40 0 -1 0 2.00 0.70 0 1 0 1.60 0.80 0 1 0 1.90 1.20 0 1 0 1.90 0.60 -1 -1 0 123.09 5.20 -1 -1 0 114.09 5.80 -1 -1 0 124.59 7.00 1 -1 0 116.19 7.50 -1 -1 0 116.09 5.00 -1 -1 0 122.89 6.50 1 -1 0 127.69 6.30 1 -1 0 121.59 5.60 -1 -1 0 119.19 6.20 1 -1 0 113.39 8.00 1 1 0 116.59 4.60 -1 1 0 117.39 7.60 1 1 0 123.19 6.50 -1 1 0 119.99 5.50 -1 1 0 133.89 6.30 1 1 0 113.59 6.10 -1 1 0 109.49 5.50 1 1 0 116.59 6.90 1 1 0 125.59 5.40 2 -1 0 1430.86 57.89 2 1 0 1461.05 55.29 -2 1 0 1421.66 57.79 -3 -1 0 3038.70 117.89 3 -1 0 3293.47 121.79 -3 1 0 3174.08 121.19 3 1 0 3194.68 118.39 4 -1 0 731.13 31.20 -4 -1 0 848.72 35.10 -4 -1 0 742.83 35.60 4 -1 0 763.22 38.40 -4 -1 0 737.43 30.70 4 -1 0 757.02 36.60 -4 1 0 729.93 38.50 -4 1 0 764.62 36.80 4 1 0 826.42 36.90 4 1 0 712.33 31.90 4 1 0 704.23 30.70 -5 -1 0 747.63 32.70 5 -1 0 817.02 34.80 5 -1 0 782.42 33.20 5 -1 0 771.32 39.10 -5 -1 0 766.22 32.40 -5 -1 0 784.12 38.70 -5 -1 0 736.83 36.40 5 -1 0 842.12 42.40 -5 -1 0 725.23 31.00 5 1 0 661.23 37.60 -5 1 0 742.93 33.60 5 1 0 797.02 33.70 5 1 0 780.92 37.00 -5 1 0 803.22 39.70 5 1 0 791.92 32.90 -5 1 0 747.43 40.60 5 1 0 754.32 30.70 -6 -1 0 698.03 36.10 6 -1 0 725.63 38.90 -6 -1 0 707.33 38.70 -6 -1 0 667.73 29.40 6 -1 0 668.93 40.10 -6 -1 0 647.34 31.80 6 -1 0 675.13 31.60 6 -1 0 714.63 30.60 -6 -1 0 693.03 31.30 6 -1 0 701.93 33.40 -6 1 0 686.43 31.40 -6 1 0 716.43 31.10 -6 1 0 702.33 30.30 6 1 0 756.02 32.90 -6 1 0 645.14 37.40 6 1 0 719.63 36.50 6 1 0 689.53 31.40 -6 1 0 644.94 31.80 -6 1 0 691.23 40.60 6 1 0 691.73 38.60 -7 -1 0 849.91 38.80 7 -1 0 870.11 37.90 -7 -1 0 852.11 36.80 -7 -1 0 915.51 38.90 -7 -1 0 869.91 47.70 -7 -1 0 813.52 39.50 -7 -1 0 869.51 44.80 7 -1 0 873.61 50.49 7 -1 0 860.61 41.20 7 -1 0 905.51 48.10 -7 1 0 826.72 39.60 7 1 0 901.41 45.40 -7 1 0 855.31 38.60 -7 1 0 939.01 39.80 7 1 0 861.41 39.20 7 1 0 923.81 49.20 -7 1 0 853.81 37.60 7 1 0 916.11 40.80 -7 1 0 890.01 47.70 -7 1 0 910.31 50.49 8 -1 0 34.00 7.60 -8 -1 0 44.90 7.70 8 -1 0 15.00 6.70 -8 -1 0 33.80 8.90 8 -1 0 18.50 4.70 -8 -1 0 19.10 9.60 8 -1 0 30.20 6.20 -8 -1 0 27.20 5.20 8 -1 0 27.10 11.40 -8 -1 0 28.90 6.50 -8 -1 0 28.50 6.50 -8 1 0 41.40 12.80 8 1 0 55.29 13.60 -8 1 0 27.90 8.80 -8 1 0 34.70 7.40 8 1 0 21.30 9.40 8 1 0 28.70 4.90 -8 1 0 25.20 5.00 8 1 0 28.80 6.60 8 1 0 22.00 5.20 -8 1 0 28.10 6.20 -9 -1 0 2.20 2.30 -9 -1 0 3.20 2.50 9 -1 0 -11.40 10.20 -9 -1 0 0.50 2.10 -9 -1 0 8.80 5.10 9 -1 0 3.90 3.00 -9 -1 0 0.00 9.50 9 -1 0 -0.60 3.00 -9 -1 0 6.10 2.50 9 -1 0 5.30 2.90 9 -1 0 4.50 3.30 9 1 0 5.80 3.60 -9 1 0 4.30 2.90 -9 1 0 3.30 2.40 9 1 0 3.30 9.00 9 1 0 1.50 3.20 -9 1 0 1.70 2.20 -9 1 0 0.00 2.30 9 1 0 3.70 2.30 9 1 0 1.70 2.20 -9 1 0 5.90 2.80 -9 1 0 8.80 9.00 10 -1 0 59.69 15.00 -10 -1 0 50.79 9.10 10 -1 0 93.69 15.60 -10 -1 0 71.39 10.40 -10 -1 0 66.69 9.60 10 -1 0 82.19 12.20 -10 -1 0 67.19 14.50 10 -1 0 81.49 10.90 -10 -1 0 75.09 18.70 10 -1 0 71.59 9.70 10 -1 0 95.99 21.40 -10 -1 0 74.69 11.60 10 1 0 52.99 7.40 -10 1 0 63.89 19.10 10 1 0 70.29 12.40 -10 1 0 47.20 9.10 -10 1 0 63.89 15.00 -10 1 0 90.99 13.90 10 1 0 55.69 12.90 -10 1 0 71.79 9.90 10 1 0 62.59 8.60 10 1 0 83.29 20.50 11 -1 0 33.30 9.70 -11 -1 0 17.00 7.60 11 -1 0 25.40 6.30 -11 -1 0 53.09 20.00 11 -1 0 37.00 12.00 -11 -1 0 16.30 5.20 11 -1 0 10.10 17.90 -11 -1 0 38.20 8.90 11 -1 0 22.40 5.80 -11 -1 0 20.80 5.60 -11 -1 0 16.20 5.40 11 1 0 22.50 10.70 -11 1 0 30.10 18.80 -11 1 0 34.20 12.60 -11 1 0 37.10 8.50 -11 1 0 33.70 8.70 -11 1 0 25.20 7.10 11 1 0 12.70 7.50 11 1 0 20.90 6.80 11 1 0 23.30 5.30 11 1 0 22.40 4.90 11 1 0 16.50 17.40 -12 -1 0 257.07 20.50 12 -1 0 171.48 22.70 -12 -1 0 230.28 20.50 12 -1 0 297.27 42.00 -12 -1 0 238.28 36.40 12 -1 0 226.88 18.10 -12 -1 0 249.88 20.10 -12 1 0 287.07 38.00 -12 1 0 263.87 20.50 -12 1 0 271.37 42.90 12 1 0 243.18 16.00 -12 1 0 278.17 22.30 12 1 0 291.27 23.80 12 1 0 259.67 38.70 0 -2 0 7465.35 266.37 -1 -2 0 26.80 3.60 -1 -2 0 22.00 1.60 1 -2 0 35.70 5.50 -1 -2 0 25.30 3.50 1 -2 0 19.70 2.80 1 -2 0 32.20 5.90 -1 -2 0 21.30 3.90 -1 -2 0 22.60 2.10 1 -2 0 27.30 3.90 1 -2 0 20.50 2.10 1 -2 0 20.50 2.60 -1 -2 0 26.20 4.40 -1 2 0 27.90 3.00 1 2 0 21.30 3.00 1 2 0 29.60 3.50 1 2 0 27.30 4.10 -1 2 0 30.10 5.00 -1 2 0 36.00 4.40 -1 2 0 20.00 4.90 1 2 0 27.40 4.10 -1 2 0 23.30 3.00 -2 -2 0 2588.04 97.49 2 -2 0 2583.34 101.49 2 2 0 2657.73 97.99 -3 -2 0 64.79 4.60 -3 -2 0 67.29 5.20 -3 -2 0 70.39 6.30 -3 -2 0 54.59 7.20 3 -2 0 65.39 6.00 -3 -2 0 70.59 8.60 3 -2 0 77.39 8.30 3 -2 0 57.29 4.90 3 -2 0 56.89 8.80 3 -2 0 65.29 10.30 -3 -2 0 64.59 4.50 3 2 0 72.69 6.40 -3 2 0 57.29 9.20 3 2 0 67.09 4.90 -3 2 0 70.09 5.20 3 2 0 70.79 5.50 -3 2 0 66.59 5.10 -3 2 0 64.59 10.30 3 2 0 77.09 7.90 -3 2 0 51.89 6.50 3 2 0 60.19 5.70 -4 -2 0 2991.60 112.49 4 -2 0 2910.11 118.59 -4 2 0 3008.00 118.79 4 2 0 2918.61 112.99 -4 2 0 2845.62 115.49 5 -2 0 1141.99 56.59 5 -2 0 1077.09 52.99 -5 -2 0 1134.29 50.69 5 -2 0 1087.19 45.00 5 -2 0 1076.19 47.40 -5 -2 0 1086.49 48.60 5 2 0 1121.49 47.40 -5 2 0 1211.08 54.79 -5 2 0 1127.09 45.50 -5 2 0 1037.80 55.19 -5 2 0 1054.69 46.60 5 2 0 1204.28 49.50 5 2 0 1140.09 51.49 -6 -2 0 314.27 15.60 -6 -2 0 289.57 19.90 6 -2 0 265.57 24.70 -6 -2 0 314.67 22.60 6 -2 0 284.67 18.70 -6 -2 0 322.27 16.70 -6 -2 0 300.67 16.70 6 -2 0 280.67 16.40 6 2 0 319.57 17.30 6 2 0 317.67 20.70 -6 2 0 290.37 16.20 -6 2 0 329.97 16.70 -6 2 0 307.77 18.60 -6 2 0 315.37 17.40 -6 2 0 272.27 22.60 6 2 0 301.27 17.50 -6 2 0 308.37 26.20 6 2 0 287.97 13.70 6 2 0 273.17 21.50 7 -2 0 1472.25 77.19 7 -2 0 1524.05 74.39 -7 -2 0 1609.84 72.59 7 -2 0 1585.34 67.39 -7 -2 0 1535.65 69.29 -7 -2 0 1566.44 63.59 7 -2 0 1566.14 64.89 -7 2 0 1548.74 63.89 -7 2 0 1622.74 62.89 7 2 0 1593.74 65.09 -7 2 0 1476.65 77.19 -7 2 0 1663.33 75.99 7 2 0 1581.84 73.09 -7 2 0 1614.14 66.09 7 2 0 1586.24 64.19 -8 -2 0 48.00 6.80 8 -2 0 53.69 9.20 -8 -2 0 34.90 6.80 8 -2 0 45.80 7.60 -8 -2 0 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-21 26.20 6.20 -2 -3 21 22.20 5.80 -2 3 21 20.70 6.10 -2 3 21 20.30 6.90 2 3 -21 24.90 6.70 2 3 -21 59.49 19.00 -2 3 21 5.00 6.70 -2 3 21 25.30 8.80 -1 -3 21 8.00 3.30 -1 -3 21 5.60 4.00 1 -3 -21 8.00 4.00 1 -3 -21 -19.70 24.30 1 -3 -21 11.80 19.60 -1 -3 21 -27.50 18.00 -1 -3 21 5.70 3.50 1 3 -21 -12.60 17.10 -1 3 21 9.70 10.40 -1 3 21 11.90 5.90 -1 3 21 3.90 4.20 0 -3 21 48.80 7.80 0 -3 21 45.80 23.30 0 -3 21 47.80 9.30 0 -3 21 40.50 9.90 0 -3 -21 -48.90 28.40 0 3 21 41.50 11.20 0 3 -21 88.99 24.60 -1 -3 -21 3.80 29.20 1 -3 21 45.40 9.20 1 -3 21 32.20 6.20 1 -3 21 44.10 24.90 -1 -3 -21 37.30 7.90 -1 -3 -21 22.50 6.90 1 3 21 28.90 10.30 1 3 21 38.30 8.60 1 3 21 35.90 25.10 -1 3 -21 27.00 3.60 1 3 21 36.60 9.00 -1 3 -21 44.30 22.40 -8 0 22 368.36 28.90 8 0 -22 378.96 19.30 8 0 -22 366.06 18.10 8 0 -22 370.96 25.00 8 0 -22 345.27 44.80 7 0 -22 10.90 20.20 7 0 -22 -0.90 0.70 -7 0 22 4.60 4.70 7 0 -22 1.30 1.60 -7 0 22 0.80 2.70 7 0 -22 0.60 1.90 7 0 -22 3.70 22.10 -6 0 22 605.34 33.70 6 0 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600.44 56.59 1 0 22 589.94 56.09 1 0 22 508.85 31.70 -1 0 -22 494.15 28.90 -1 0 -22 553.34 28.70 2 0 22 -11.90 24.20 2 0 22 0.70 3.30 -2 0 -22 19.40 25.40 2 0 22 0.00 2.40 -2 0 -22 3.40 2.90 -8 -1 22 2.20 2.60 8 -1 -22 -1.40 1.00 8 -1 -22 1.10 1.70 -8 -1 22 -0.80 2.00 8 -1 -22 16.40 25.20 -8 1 22 -1.00 2.50 8 1 -22 22.10 21.20 -8 1 22 0.90 4.20 8 1 -22 -0.60 0.90 -7 -1 22 31.40 9.30 7 -1 -22 46.30 8.00 7 -1 -22 37.90 9.10 7 -1 -22 39.10 25.60 7 -1 -22 30.10 23.00 -7 -1 22 50.19 9.30 7 -1 -22 47.50 7.60 -7 1 22 46.00 10.60 7 1 -22 25.00 19.20 7 1 -22 31.30 7.10 -7 1 22 57.29 10.90 6 -1 -22 77.09 25.20 6 -1 -22 35.50 8.10 6 -1 -22 48.40 23.50 6 -1 -22 36.40 6.80 6 -1 -22 33.90 6.50 -6 -1 22 31.40 6.90 -6 -1 22 41.00 10.30 -6 1 22 38.80 9.70 6 1 -22 68.59 20.10 6 1 -22 33.30 19.40 -6 1 22 48.50 10.20 6 1 -22 52.19 9.00 5 -1 -22 29.70 22.80 -5 -1 22 55.39 9.60 5 -1 -22 68.69 12.00 5 -1 -22 54.99 8.20 -5 -1 22 55.29 12.40 5 -1 -22 53.69 8.70 -5 -1 22 66.69 11.70 5 1 -22 66.29 10.60 -5 1 22 48.30 10.60 5 1 -22 60.99 4.50 5 1 -22 48.50 20.50 5 1 -22 8.10 16.30 5 1 -22 62.59 4.50 -5 1 22 56.29 9.80 -4 -1 22 237.18 18.20 4 -1 -22 195.88 14.40 -4 -1 22 201.68 18.60 4 -1 -22 221.58 35.40 4 -1 -22 190.68 15.50 4 -1 -22 170.28 31.70 -4 -1 22 196.78 16.10 -4 -1 22 200.58 23.40 4 1 -22 211.08 11.20 4 1 -22 208.78 11.50 4 1 -22 174.78 28.90 -4 1 22 157.98 32.80 -4 1 22 203.28 20.30 -4 1 22 221.38 20.00 -4 1 22 217.28 17.60 4 1 -22 202.48 31.50 3 -1 -22 403.86 42.20 -3 -1 22 380.56 27.20 3 -1 -22 393.86 22.00 3 -1 -22 396.76 48.50 -3 -1 22 378.46 24.40 -3 -1 22 355.86 23.30 3 -1 -22 356.36 24.80 3 1 -22 365.76 18.10 -3 1 22 381.46 27.60 -3 1 22 318.57 38.10 -3 1 22 384.26 29.30 3 1 -22 338.47 20.70 3 1 -22 305.67 38.80 3 1 -22 421.26 39.10 -3 1 22 383.66 25.00 -2 -1 22 218.58 33.30 2 -1 -22 155.78 12.80 -2 -1 22 156.08 17.10 2 -1 -22 147.09 16.20 -2 -1 22 146.19 18.50 2 -1 -22 204.88 34.60 2 1 -22 165.08 11.30 2 1 -22 153.88 10.60 -2 1 22 140.79 16.70 -2 1 22 217.88 26.20 2 1 -22 160.78 32.00 1 -1 -22 88.29 11.00 -1 -1 22 114.99 14.90 -1 -1 22 83.39 13.60 1 -1 -22 114.49 13.60 1 -1 -22 68.09 27.30 -1 -1 22 47.90 24.60 -1 1 22 76.99 27.90 -1 1 22 67.89 13.50 -1 1 22 98.69 14.10 1 1 -22 66.39 24.10 1 1 -22 96.69 8.70 1 1 -22 99.59 8.40 0 -1 22 37.60 10.30 0 -1 22 51.89 26.60 0 -1 -22 35.60 6.90 0 -1 -22 31.20 25.00 0 -1 22 45.40 9.20 0 -1 22 49.40 14.30 0 1 -22 64.19 21.70 0 1 22 40.70 8.80 0 1 22 41.70 23.60 0 1 -22 49.40 7.50 0 1 -22 34.50 6.30 0 1 22 30.70 9.80 -1 -1 -22 25.10 26.60 1 -1 22 38.40 8.80 1 -1 22 88.69 27.80 1 -1 22 51.99 13.50 -1 -1 -22 34.60 7.10 1 1 22 35.80 11.30 -1 1 -22 29.90 23.40 1 1 22 41.80 13.50 1 1 22 81.59 30.40 -1 1 -22 34.40 6.50 -1 1 -22 40.10 7.20 -2 -1 -22 48.30 8.80 -2 -1 -22 16.80 27.80 2 -1 22 23.40 6.70 2 -1 22 33.80 9.40 2 -1 22 67.59 31.40 2 -1 22 42.70 11.70 2 1 22 40.90 11.30 2 1 22 66.89 30.80 -2 1 -22 41.10 7.60 -2 1 -22 40.20 26.40 -2 1 -22 25.40 5.80 2 1 22 15.30 5.80 7 -2 -22 14.90 27.00 -7 -2 22 1.20 3.20 -7 -2 22 -0.80 1.70 7 -2 -22 0.00 1.50 7 -2 -22 -0.80 1.60 7 -2 -22 8.90 25.80 -7 2 22 -2.30 1.20 7 2 -22 2.40 2.20 7 2 -22 5.50 17.30 -7 2 22 3.00 3.50 6 -2 -22 542.45 56.79 6 -2 -22 622.44 30.60 6 -2 -22 594.14 35.60 -6 -2 22 519.95 29.60 -6 -2 22 600.44 39.00 6 -2 -22 558.94 55.79 -6 2 22 458.15 42.90 6 2 -22 522.05 43.40 -6 2 22 579.94 35.80 6 2 -22 536.95 31.00 6 2 -22 537.35 28.40 5 -2 -22 20.70 18.30 -5 -2 22 15.70 7.20 5 -2 -22 24.80 7.10 5 -2 -22 17.90 26.10 5 -2 -22 32.30 6.70 -5 -2 22 33.00 7.00 -5 -2 22 19.50 6.40 5 2 -22 25.00 6.70 -5 2 22 28.40 8.00 -5 2 22 27.50 7.70 5 2 -22 17.80 17.30 5 2 -22 23.00 5.70 -4 -2 22 164.38 21.50 -4 -2 22 190.48 15.00 4 -2 -22 176.08 17.10 4 -2 -22 202.38 15.20 -4 -2 22 175.58 15.30 -4 -2 22 173.38 16.10 4 -2 -22 141.19 35.10 4 -2 -22 186.78 33.40 4 2 -22 150.58 26.10 4 2 -22 153.38 19.90 -4 2 22 156.38 22.00 -4 2 22 147.69 19.00 -4 2 22 176.48 41.80 -4 2 22 206.78 17.40 -3 -2 22 129.99 15.60 -3 -2 22 110.69 16.30 3 -2 -22 84.99 29.90 3 -2 -22 153.98 32.10 3 -2 -22 112.19 13.50 -3 -2 22 110.49 13.30 -3 2 22 124.59 17.10 3 2 -22 115.79 23.00 -3 2 22 121.69 15.80 -3 2 22 104.39 18.00 -3 2 22 116.69 22.90 3 2 -22 120.09 24.80 2 -2 -22 140.29 33.30 2 -2 -22 123.29 13.90 -2 -2 22 119.29 14.10 -2 -2 22 146.99 12.80 -2 -2 22 147.69 19.10 2 -2 -22 147.29 29.90 -2 -2 22 114.19 28.50 -2 2 22 113.29 22.90 -2 2 22 121.89 19.20 2 2 -22 116.59 6.10 2 2 -22 97.99 23.10 -2 2 22 140.69 16.70 1 -2 -22 526.05 56.19 1 -2 -22 529.65 29.20 -1 -2 22 550.24 30.40 -1 -2 22 583.74 49.40 -1 -2 22 493.75 33.20 -1 -2 22 518.85 28.90 -1 2 22 539.95 37.90 1 2 -22 520.55 22.60 -1 2 22 536.25 32.40 1 2 -22 547.25 48.80 1 2 -22 487.65 22.60 0 -2 -22 44.70 27.50 0 -2 22 5.40 4.00 0 -2 -22 12.60 4.40 0 -2 22 -15.90 22.70 0 -2 22 2.80 3.00 0 -2 22 15.90 5.20 0 2 -22 5.20 2.30 0 2 22 9.70 6.50 0 2 -22 -24.30 20.00 0 2 22 -23.70 26.40 0 2 -22 9.90 3.10 1 -2 22 328.17 27.70 1 -2 22 345.47 21.80 1 -2 22 297.47 42.60 1 -2 22 368.36 24.60 -1 2 -22 359.16 18.70 -1 2 -22 348.97 19.20 -1 2 -22 331.77 43.20 1 2 22 367.16 25.70 1 2 22 349.57 33.60 1 2 22 344.87 51.69 5 -3 -22 22.60 7.00 5 -3 -22 37.20 30.10 -5 -3 22 24.30 8.80 -5 -3 22 22.50 5.80 -5 3 22 17.60 6.30 5 3 -22 17.90 4.60 -5 3 22 16.80 5.90 -4 -3 22 137.39 12.50 4 -3 -22 151.88 18.20 -4 -3 22 136.49 20.30 4 -3 -22 107.89 33.20 4 -3 -22 237.38 43.80 -4 -3 22 142.19 16.80 4 -3 -22 161.78 20.70 -4 -3 22 145.29 13.40 4 3 -22 139.09 11.90 -4 3 22 152.48 19.00 4 3 -22 169.88 40.50 4 3 -22 132.79 10.70 -3 -3 22 236.78 18.50 -3 -3 22 233.08 16.70 -3 -3 22 244.28 17.20 3 -3 -22 213.98 28.20 3 -3 -22 250.17 54.49 3 -3 -22 315.77 47.10 3 3 -22 180.78 28.00 -3 3 22 212.78 33.50 -3 3 22 222.78 28.00 -3 3 22 213.98 19.20 -3 3 22 211.38 19.00 2 -3 -22 63.09 26.10 -2 -3 22 59.39 9.70 -2 -3 22 57.19 11.60 -2 -3 22 17.70 22.50 2 -3 -22 88.09 35.10 -2 -3 22 51.89 8.70 -2 3 22 80.89 19.00 -2 3 22 53.69 11.00 2 3 -22 29.90 20.00 -2 3 22 37.30 15.40 -2 3 22 48.70 10.30 -1 -3 22 49.30 10.40 1 -3 -22 82.09 34.20 -1 -3 22 58.79 9.00 1 -3 -22 62.89 10.50 -1 -3 22 67.69 11.00 -1 -3 22 42.90 23.20 1 -3 -22 24.40 22.90 -1 3 22 58.89 11.20 -1 3 22 56.29 10.80 -1 3 22 46.60 11.90 1 3 -22 84.19 24.50 7 0 -23 2.10 3.30 7 0 -23 11.30 22.90 7 0 -23 0.70 1.50 -7 0 23 4.50 4.00 -7 0 23 -1.30 1.50 7 0 -23 -1.20 0.70 6 0 -23 -0.90 1.00 6 0 -23 -0.30 1.20 6 0 -23 -1.80 20.30 -6 0 23 1.40 3.80 6 0 -23 0.30 2.30 -6 0 23 0.00 2.60 5 0 -23 -30.40 17.30 5 0 -23 -0.20 1.40 -5 0 23 4.30 3.80 5 0 -23 7.40 20.10 -5 0 23 -0.90 1.70 5 0 -23 -0.50 1.40 5 0 -23 -0.50 1.10 4 0 -23 0.10 1.50 -4 0 23 1.10 3.30 -4 0 23 -1.50 1.40 4 0 -23 0.10 1.40 -4 0 23 3.10 4.00 4 0 -23 -3.00 21.10 3 0 -23 25.90 20.10 3 0 -23 22.40 19.10 -2 0 23 -2.00 20.50 2 0 -23 -0.10 1.80 2 0 -23 -0.50 20.10 -2 0 23 -1.60 1.60 -2 0 23 -1.20 1.70 2 0 -23 -0.90 1.00 1 0 -23 0.20 2.20 -1 0 23 2.00 3.80 1 0 -23 8.10 21.50 -1 0 23 -17.70 21.80 -1 0 23 0.70 2.40 1 0 -23 0.40 1.70 0 0 23 -0.60 1.80 0 0 23 -28.00 23.60 0 0 -23 2.20 2.20 0 0 -23 -30.20 24.00 0 0 23 -1.10 1.20 0 0 -23 0.90 2.10 1 0 23 0.50 2.30 1 0 23 3.50 3.70 -1 0 -23 6.80 26.90 -1 0 -23 0.90 2.00 1 0 23 -0.50 24.90 -6 -1 23 -1.90 1.40 6 -1 -23 2.90 2.30 6 -1 -23 56.69 27.60 6 -1 -23 4.40 3.50 6 -1 -23 -43.90 25.40 -6 -1 23 -0.90 1.50 6 1 -23 5.90 21.20 -6 1 23 4.90 4.60 -6 1 23 2.40 3.80 6 1 -23 9.50 4.40 5 -1 -23 1.10 2.00 5 -1 -23 -14.40 21.10 5 -1 -23 13.30 26.30 5 -1 -23 4.90 3.80 -5 -1 23 4.30 3.60 5 -1 -23 10.90 4.10 5 1 -23 3.50 1.40 5 1 -23 4.20 1.40 5 1 -23 9.50 22.10 -5 1 23 0.90 2.40 -5 1 23 -0.70 1.70 5 1 -23 8.30 4.10 -4 -1 23 -2.10 1.40 4 -1 -23 -36.50 20.50 -4 -1 23 1.20 2.10 -4 -1 23 1.10 3.40 4 -1 -23 1.20 2.00 -4 -1 23 -1.10 2.00 4 -1 -23 -8.00 21.50 4 -1 -23 -0.20 1.80 -4 1 23 1.70 2.90 -4 1 23 -2.10 1.50 4 1 -23 11.80 18.50 4 1 -23 20.10 17.10 4 1 -23 -0.20 1.20 -4 1 23 0.30 2.70 4 1 -23 -0.10 1.20 3 -1 -23 -15.50 22.40 -3 -1 23 3.00 2.90 3 -1 -23 6.00 3.60 -3 -1 23 7.10 4.90 -3 -1 23 4.20 3.50 3 -1 -23 1.60 2.50 3 1 -23 23.30 21.30 3 1 -23 0.10 17.90 3 1 -23 4.90 2.30 -3 1 23 2.70 3.60 -3 1 23 3.10 4.20 -3 1 23 6.50 4.40 -2 -1 23 -24.00 17.90 2 -1 -23 2.30 2.60 -2 -1 23 -0.60 1.70 -2 -1 23 1.70 2.40 2 -1 -23 22.80 24.20 -2 -1 23 0.60 2.40 2 -1 -23 3.30 3.20 2 1 -23 14.20 19.20 -2 1 23 1.50 3.20 2 1 -23 -0.30 1.40 -2 1 23 2.50 2.90 2 1 -23 0.80 1.70 1 -1 -23 11.00 22.70 -1 -1 23 12.40 19.80 -1 -1 23 1.00 2.40 -1 -1 23 0.40 2.40 1 -1 -23 -0.20 1.40 -1 -1 23 1.40 2.20 1 1 -23 -10.90 22.50 -1 1 23 -1.90 1.50 -1 1 23 31.90 26.20 1 1 -23 1.70 1.70 1 1 -23 -1.10 1.30 0 -1 23 19.60 6.10 0 -1 23 31.70 7.90 0 -1 23 21.20 23.70 0 -1 23 24.70 9.20 0 -1 -23 22.10 5.70 0 -1 -23 -2.70 26.90 0 1 23 12.20 6.20 0 1 23 12.60 5.10 0 1 -23 0.80 22.20 0 1 -23 17.30 4.60 0 1 -23 15.00 4.30 0 1 23 12.50 27.00 1 -1 23 4.80 3.60 1 -1 23 -1.30 1.30 1 -1 23 1.30 2.00 -1 -1 -23 13.10 4.60 -1 -1 -23 66.49 30.30 1 -1 23 -19.50 24.20 1 1 23 -43.90 27.70 -1 1 -23 14.80 24.80 -1 1 -23 1.90 2.30 1 1 23 -0.60 2.00 -1 1 -23 1.70 2.30 1 1 23 7.60 5.60 -5 -2 23 27.70 7.10 5 -2 -23 16.30 5.10 5 -2 -23 19.50 6.90 5 -2 -23 59.39 21.90 5 -2 -23 34.30 29.90 -5 -2 23 17.10 6.90 5 2 -23 26.20 6.40 -5 2 23 38.00 9.30 5 2 -23 17.50 18.60 -5 2 23 26.80 8.20 -4 -2 23 4.10 3.90 4 -2 -23 29.70 29.20 4 -2 -23 9.60 5.10 -4 -2 23 12.90 6.00 4 -2 -23 13.50 4.50 -4 -2 23 6.50 3.70 -4 -2 23 7.00 3.70 -4 2 23 4.30 3.50 -4 2 23 10.20 6.30 4 2 -23 14.50 19.50 -4 2 23 3.40 3.80 3 -2 -23 -0.20 27.30 -3 -2 23 1.70 2.40 -3 -2 23 3.40 3.50 3 -2 -23 -22.50 23.20 3 -2 -23 4.20 3.10 -3 -2 23 -0.70 1.50 -3 2 23 7.40 4.40 -3 2 23 3.40 5.10 -3 2 23 4.80 4.40 3 2 -23 35.50 22.70 -2 -2 23 8.20 22.60 2 -2 -23 27.40 28.20 2 -2 -23 51.29 27.70 -2 2 23 2.00 3.50 2 2 -23 14.80 21.40 -1 -2 23 -13.40 23.70 -1 -2 23 33.50 8.10 1 -2 -23 26.50 27.80 -1 -2 23 29.20 7.20 1 -2 -23 21.80 6.10 1 2 -23 9.70 26.10 -1 2 23 26.30 9.30 1 2 -23 18.00 3.20 -1 2 23 38.10 9.10 1 2 -23 20.40 3.50 5 0 -24 4.00 23.30 5 0 -24 5.70 2.80 -5 0 24 5.70 4.00 5 0 -24 7.60 3.70 -5 0 24 4.40 4.30 5 0 -24 3.80 2.20 4 0 -24 165.88 12.20 -4 0 24 172.78 22.50 -4 0 24 185.58 16.40 4 0 -24 164.68 12.70 -4 0 24 174.48 22.90 -3 0 24 49.00 11.40 3 0 -24 64.19 24.90 3 0 -24 55.59 8.50 3 0 -24 76.89 9.50 3 0 -24 73.59 26.30 -3 0 24 55.89 10.80 2 0 -24 252.17 16.40 -2 0 24 329.07 39.30 2 0 -24 220.28 38.50 -2 0 24 244.28 23.50 -1 0 24 150.08 17.90 1 0 -24 89.49 11.00 1 0 -24 122.89 14.00 -1 0 24 162.98 34.90 -1 0 24 108.99 18.60 1 0 -24 103.79 33.60 -5 -1 24 8.00 5.80 -4 -1 24 368.26 24.50 -4 -1 24 394.26 50.79 4 -1 -24 285.27 56.49 4 -1 -24 374.06 21.80 4 -1 -24 351.66 22.50 4 -1 -24 335.67 45.90 -4 -1 24 351.96 28.90 4 1 -24 362.86 17.20 4 1 -24 371.16 16.90 -4 1 24 362.86 25.30 4 1 -24 287.47 41.10 -4 1 24 363.66 29.60 3 -1 -24 72.29 10.00 -3 -1 24 68.39 15.50 3 -1 -24 96.99 31.10 3 -1 -24 89.99 12.30 3 -1 -24 82.89 31.20 -3 -1 24 85.59 12.90 -3 1 24 92.79 17.70 3 1 -24 55.69 24.20 3 1 -24 79.99 7.30 3 1 -24 84.19 6.90 -3 1 24 79.89 15.80 -3 1 24 56.29 10.70 -2 -1 24 100.49 18.30 -2 -1 24 87.19 12.80 2 -1 -24 99.59 34.20 -2 -1 24 101.09 32.40 2 -1 -24 82.69 30.00 2 -1 -24 77.09 10.70 2 1 -24 85.19 7.60 2 1 -24 115.49 29.40 -2 1 24 96.79 14.10 -2 1 24 60.79 14.30 2 1 -24 98.69 8.50 -1 -1 24 166.28 23.60 -1 1 24 122.09 20.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 5164 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 N1 N 0.35330(2) 0.26167(2) 0.76343(2) 0.0325(6) Uani 1 1 d D . . . . H1 H 0.373126 0.118548 0.781477 0.039 Uiso 1 1 d R U . . . H2 H 0.338376 0.257018 0.714007 0.039 Uiso 1 1 d R U . . . H3 H 0.412986 0.333548 0.791757 0.039 Uiso 1 1 d DR U . . . H4 H 0.277926 0.313798 0.775677 0.039 Uiso 1 1 d R U . . . N2 N 0.15607(2) -0.24318(2) 0.56925(2) 0.0354(6) Uani 1 1 d R . . . . H5 H 0.232446 -0.304142 0.597227 0.042 Uiso 1 1 d R U . . . H6 H 0.106296 -0.356262 0.543107 0.042 Uiso 1 1 d R U . . . H7 H 0.107176 -0.175022 0.597227 0.042 Uiso 1 1 d R U . . . H8 H 0.178856 -0.134942 0.538767 0.042 Uiso 1 1 d R U . . . Sb1 Sb 0.50283(2) 0.28182(2) 0.59174(2) 0.02714(7) Uani 1 1 d R . . . . Sb2 Sb -0.05570(2) 0.24840(2) 0.66260(2) 0.02554(7) Uani 1 1 d R . . . . S1 S 0.25543(2) 0.22881(2) 0.43634(2) 0.02452(15) Uani 1 1 d R . . . . O1 O 0.28611(2) 0.35865(2) 0.50589(2) 0.0403(5) Uani 1 1 d R . . . . O2 O 0.38086(2) 0.11259(2) 0.42833(2) 0.0592(7) Uani 1 1 d R . . . . O3 O 0.21441(2) 0.39151(2) 0.37563(2) 0.0524(7) Uani 1 1 d R . . . . O4 O 0.14489(2) 0.06322(2) 0.43613(2) 0.0608(8) Uani 1 1 d R . . . . F1 F 0.41417(2) 0.51641(2) 0.64090(2) 0.0363(4) Uani 1 1 d R . . . . F2 F 0.61978(2) 0.24233(2) 0.69143(2) 0.0425(5) Uani 1 1 d R . . . . F3 F 0.39072(2) 0.05029(2) 0.62265(2) 0.0386(4) Uani 1 1 d R . . . . F4 F 0.10113(2) 0.03624(2) 0.68497(2) 0.0425(5) Uani 1 1 d R . . . . F5 F 0.07541(2) 0.48116(2) 0.71369(2) 0.0456(5) Uani 1 1 d R . . . . F6 F 0.00379(2) 0.33929(2) 0.57730(2) 0.0420(5) Uani 1 1 d R . . . . 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 N1 0.0325(13) 0.0360(14) 0.0289(13) 0.0027(10) 0.0072(11) 0.0017(10) N2 0.0352(14) 0.0329(14) 0.0387(15) -0.0059(11) 0.0101(12) -0.0039(10) Sb1 0.02739(11) 0.02907(11) 0.02582(11) -0.00006(7) 0.00800(8) -0.00555(7) Sb2 0.02525(11) 0.02680(11) 0.02497(11) 0.00078(7) 0.00673(8) -0.00070(7) S1 0.0280(3) 0.0223(3) 0.0231(3) 0.0000(2) 0.0055(3) -0.0004(2) O1 0.0359(12) 0.0483(13) 0.0348(12) -0.0134(10) 0.0048(10) 0.0016(10) O2 0.0511(15) 0.0665(18) 0.0594(17) -0.0143(14) 0.0119(13) 0.0273(14) O3 0.0763(19) 0.0476(15) 0.0365(14) 0.0172(11) 0.0197(13) 0.0197(13) O4 0.0737(19) 0.0597(17) 0.0514(16) -0.0092(13) 0.0195(14) -0.0400(15) F1 0.0464(10) 0.0304(9) 0.0319(9) -0.0052(7) 0.0093(8) 0.0020(8) F2 0.0468(11) 0.0417(11) 0.0329(10) 0.0041(8) -0.0027(9) -0.0022(8) F3 0.0403(10) 0.0288(9) 0.0512(11) -0.0011(8) 0.0201(9) -0.0095(8) F4 0.0330(10) 0.0419(10) 0.0495(12) -0.0093(9) 0.0038(8) 0.0117(8) F5 0.0427(11) 0.0427(11) 0.0472(12) -0.0181(9) 0.0024(9) -0.0064(9) F6 0.0497(11) 0.0472(11) 0.0335(10) -0.0028(8) 0.0184(9) -0.0192(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source F F 0.0171 0.0103 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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 H1 N1 H2 109.5 . . ? H1 N1 H3 98.6 . . ? H1 N1 H4 109.5 . . ? H2 N1 H3 127.3 . . ? H2 N1 H4 109.5 . . ? H3 N1 H4 101.2 . . ? H5 N2 H6 109.5 . . ? H5 N2 H7 109.5 . . ? H5 N2 H8 109.5 . . ? H6 N2 H7 109.5 . . ? H6 N2 H8 109.5 . . ? H7 N2 H8 109.5 . . ? O1 Sb1 O2 114.8 . 3_656 ? F1 Sb1 O1 76.1 . . ? F1 Sb1 O2 158.3 . 3_656 ? F1 Sb1 F2 81.9 . . ? F2 Sb1 O1 153.1 . . ? F2 Sb1 O2 81.7 . 3_656 ? F3 Sb1 O1 80.4 . . ? F3 Sb1 O2 76.1 . 3_656 ? F3 Sb1 F1 88.0 . . ? F3 Sb1 F2 83.5 . . ? O4 Sb2 O3 105.2 3_556 3_566 ? F4 Sb2 O3 164.2 . 3_566 ? F4 Sb2 O4 81.4 . 3_556 ? F4 Sb2 F5 84.6 . . ? F5 Sb2 O3 83.8 . 3_566 ? F5 Sb2 O4 154.6 . 3_556 ? F6 Sb2 O3 80.9 . 3_566 ? F6 Sb2 O4 72.7 . 3_556 ? F6 Sb2 F4 87.5 . . ? F6 Sb2 F5 85.7 . . ? O2 S1 O1 108.6 . . ? O3 S1 O1 109.9 . . ? O3 S1 O2 107.3 . . ? O4 S1 O1 109.1 . . ? O4 S1 O2 112.0 . . ? O4 S1 O3 109.9 . . ? S1 O1 Sb1 118.0 . . ? 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 N1 H1 0.8900 . ? N1 H2 0.9100 . ? N1 H3 0.8121 . ? N1 H4 0.8903 . ? N2 H5 0.8901 . ? N2 H6 0.8901 . ? N2 H7 0.8901 . ? N2 H8 0.9099 . ? Sb1 O1 2.4185 . ? Sb1 O2 2.6044 3_656 ? Sb1 F1 1.9582 . ? Sb1 F2 1.9796 . ? Sb1 F3 1.9124 . ? Sb2 O3 2.5938 3_566 ? Sb2 O4 2.5793 3_556 ? Sb2 F4 1.9472 . ? Sb2 F5 1.9539 . ? Sb2 F6 1.9165 . ? S1 O1 1.4761 . ? S1 O2 1.4581 . ? S1 O3 1.4574 . ? S1 O4 1.4540 . ? 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 O2 S1 O1 Sb1 -12.0 . . . . ? O3 S1 O1 Sb1 -129.1 . . . . ? O4 S1 O1 Sb1 110.3 . . . . ?