#------------------------------------------------------------------------------ #$Date: 2024-07-05 20:24:13 +0300 (Fri, 05 Jul 2024) $ #$Revision: 293166 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248360.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_7248360 loop_ _publ_author_name 'Jiang, Zeqi' 'Jiang, Shuangfei' 'Gao, Jin' 'Xia, Junmei' 'Yu, Hongwei' 'Ma, Lixin' 'Chen, Xi' 'Chen, Bo' 'Zhang, Xinghua' 'Zhu, Wenchao' _publ_section_title ; Inorganic ligand-supported Mo oxide as a hydrogen atom transfer photocatalyst for direct C(sp2)--H phosphorylation ; _journal_issue 9 _journal_name_full 'Green Chemistry' _journal_page_first 5538 _journal_page_last 5545 _journal_paper_doi 10.1039/D4GC00589A _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'C19 H18 N O3 P S' _chemical_formula_sum 'C19 H18 N O3 P S' _chemical_formula_weight 371.37 _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 geom _audit_creation_date 2023-10-19 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2023-10-19 deposited with the CCDC. 2024-03-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.256(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.3863(7) _cell_length_b 8.7024(3) _cell_length_c 12.2510(5) _cell_measurement_reflns_used 7082 _cell_measurement_temperature 150 _cell_measurement_theta_max 69.78 _cell_measurement_theta_min 5.21 _cell_volume 1811.36(12) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 150.00 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0699 _diffrn_reflns_av_unetI/netI 0.0439 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 19403 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 70.122 _diffrn_reflns_theta_min 5.207 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.574 _exptl_absorpt_correction_T_max 0.7533 _exptl_absorpt_correction_T_min 0.6160 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1356 before and 0.0770 after correction. The Ratio of minimum to maximum transmission is 0.8177. 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 1.362 _exptl_crystal_description block _exptl_crystal_F_000 776 _refine_diff_density_max 0.380 _refine_diff_density_min -0.309 _refine_diff_density_rms 0.050 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 228 _refine_ls_number_reflns 3426 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0420 _refine_ls_R_factor_gt 0.0370 _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^)+(0.0529P)^2^+0.5038P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0982 _refine_ls_wR_factor_ref 0.1023 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2988 _reflns_number_total 3426 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4gc00589a2.cif _cod_data_source_block ff1 _cod_depositor_comments 'Adding full bibliography for 7248360.cif.' _cod_database_code 7248360 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C00F(H00A,H00B) 2.b Aromatic/amide H refined with riding coordinates: C00D(H00D), C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J), C00L(H00N), C00M(H00O), C00N(H00P), C00O(H00Q), C00P(H00R) 2.c Idealised Me refined as rotating group: C00H(H00C,H00F,H00H), C00K(H00K,H00L,H00M) ; _shelx_res_file ; TITL ff1_a.res in P2(1)/c ff1.res created by SHELXL-2018/3 at 18:15:59 on 19-Oct-2023 REM Old TITL FF1 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.110, Rweak 0.002, Alpha 0.029 REM 0.234 for 244 systematic absences, Orientation as input REM Formula found by SHELXT: C19 N O3 P S CELL 1.54178 17.3863 8.7024 12.251 90 102.256 90 ZERR 4 0.0007 0.0003 0.0005 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O P S UNIT 76 72 4 12 4 4 L.S. 4 PLAN 10 TEMP -123.15 CONF list 4 fmap 2 acta MORE -1 BOND $H REM REM REM WGHT 0.052900 0.503800 FVAR 0.84364 S001 6 0.374460 0.683331 0.379696 11.00000 0.01843 0.03218 = 0.02540 0.00342 -0.00064 -0.00432 P002 5 0.213535 0.527822 0.316936 11.00000 0.01594 0.03049 = 0.02268 0.00269 -0.00044 -0.00134 O003 4 0.529303 0.813344 0.465454 11.00000 0.01752 0.03786 = 0.02959 0.00141 -0.00270 -0.00722 O004 4 0.216227 0.594016 0.206393 11.00000 0.02736 0.04425 = 0.02853 0.00978 0.00257 0.00010 O005 4 0.555741 0.696936 0.633212 11.00000 0.02591 0.04838 = 0.03051 0.00284 -0.00495 -0.00847 N006 3 0.322885 0.508808 0.517247 11.00000 0.01863 0.03278 = 0.02669 0.00102 0.00206 -0.00085 C007 1 0.205417 0.321914 0.317472 11.00000 0.01581 0.03439 = 0.02655 -0.00100 -0.00226 -0.00197 C008 1 0.304211 0.567533 0.416220 11.00000 0.01644 0.02924 = 0.02601 0.00066 0.00232 -0.00121 C009 1 0.396446 0.556243 0.571865 11.00000 0.01921 0.03064 = 0.02497 -0.00307 0.00202 0.00148 C00A 1 0.433395 0.651794 0.509183 11.00000 0.01957 0.02982 = 0.02394 -0.00232 0.00081 0.00144 C00B 1 0.512207 0.720776 0.544285 11.00000 0.02077 0.02817 = 0.02700 -0.00357 0.00154 -0.00050 C00C 1 0.135175 0.600350 0.377620 11.00000 0.01739 0.02969 = 0.03106 0.00458 0.00124 0.00080 C00D 1 0.182435 0.243898 0.404587 11.00000 0.02732 0.03486 = 0.03047 0.00018 0.00548 -0.00248 AFIX 43 H00D 2 0.168486 0.299903 0.464074 11.00000 -1.20000 AFIX 0 C00E 1 0.146595 0.681437 0.477630 11.00000 0.02195 0.03832 = 0.03452 -0.00147 0.00206 -0.00058 AFIX 43 H00E 2 0.198368 0.697031 0.520341 11.00000 -1.20000 AFIX 0 C00F 1 0.607391 0.884991 0.493631 11.00000 0.01723 0.03874 = 0.03712 0.00013 -0.00392 -0.00904 AFIX 23 H00A 2 0.648655 0.805169 0.512419 11.00000 -1.20000 H00B 2 0.611086 0.953807 0.558888 11.00000 -1.20000 AFIX 0 C00G 1 0.226080 0.239081 0.230998 11.00000 0.02041 0.04430 = 0.03018 -0.00566 0.00400 -0.00507 AFIX 43 H00G 2 0.242670 0.291526 0.171996 11.00000 -1.20000 AFIX 0 C00H 1 0.427909 0.500190 0.687742 11.00000 0.02853 0.04723 = 0.02489 0.00378 0.00073 -0.00107 AFIX 137 H00C 2 0.385571 0.450709 0.716411 11.00000 -1.50000 H00F 2 0.448693 0.587202 0.735811 11.00000 -1.50000 H00H 2 0.470145 0.425814 0.687171 11.00000 -1.50000 AFIX 0 C00I 1 0.058835 0.579163 0.315653 11.00000 0.02106 0.05887 = 0.04327 -0.01297 -0.00080 -0.00038 AFIX 43 H00I 2 0.050293 0.522872 0.247704 11.00000 -1.20000 AFIX 0 C00J 1 0.082707 0.739421 0.515024 11.00000 0.03512 0.05068 = 0.04645 -0.01191 0.01134 0.00138 AFIX 43 H00J 2 0.090555 0.793382 0.583913 11.00000 -1.20000 AFIX 0 C00K 1 0.618321 0.974839 0.393980 11.00000 0.02542 0.04163 = 0.03530 -0.00133 0.00455 -0.00527 AFIX 137 H00K 2 0.614675 0.905570 0.330014 11.00000 -1.50000 H00L 2 0.670164 1.024195 0.410303 11.00000 -1.50000 H00M 2 0.577287 1.053629 0.376319 11.00000 -1.50000 AFIX 0 C00L 1 0.199592 0.003968 0.317453 11.00000 0.02957 0.02976 = 0.05987 -0.00234 0.00155 0.00090 AFIX 43 H00N 2 0.197338 -0.105107 0.317233 11.00000 -1.20000 AFIX 0 C00M 1 0.222480 0.080158 0.230871 11.00000 0.02589 0.04218 = 0.05069 -0.01593 0.00565 0.00023 AFIX 43 H00O 2 0.235770 0.023597 0.171164 11.00000 -1.20000 AFIX 0 C00N 1 0.179895 0.085318 0.404624 11.00000 0.03525 0.03587 = 0.04433 0.00672 0.00558 -0.00365 AFIX 43 H00P 2 0.164652 0.032173 0.464385 11.00000 -1.20000 AFIX 0 C00O 1 -0.004458 0.639905 0.352891 11.00000 0.01738 0.07944 = 0.06850 -0.01638 0.00040 0.00064 AFIX 43 H00Q 2 -0.056341 0.627104 0.309812 11.00000 -1.20000 AFIX 0 C00P 1 0.007727 0.718846 0.452299 11.00000 0.02687 0.06934 = 0.06653 -0.01097 0.01609 0.00526 AFIX 43 H00R 2 -0.035962 0.759558 0.477942 11.00000 -1.20000 AFIX 0 HKLF 4 REM ff1_a.res in P2(1)/c REM wR2 = 0.1023, GooF = S = 1.060, Restrained GooF = 1.060 for all data REM R1 = 0.0370 for 2988 Fo > 4sig(Fo) and 0.0420 for all 3426 data REM 228 parameters refined using 0 restraints END WGHT 0.0529 0.5038 REM Highest difference peak 0.380, deepest hole -0.309, 1-sigma level 0.050 Q1 1 0.2627 0.5634 0.3741 11.00000 0.05 0.38 Q2 1 0.4110 0.6216 0.4405 11.00000 0.05 0.23 Q3 1 0.4189 0.3846 0.6979 11.00000 0.05 0.23 Q4 1 0.4146 0.7011 0.4606 11.00000 0.05 0.23 Q5 1 0.2157 0.5284 0.2401 11.00000 0.05 0.23 Q6 1 0.1770 0.5811 0.3544 11.00000 0.05 0.22 Q7 1 0.3164 0.5260 0.4594 11.00000 0.05 0.22 Q8 1 0.2065 0.6088 0.2600 11.00000 0.05 0.21 Q9 1 0.1022 0.5581 0.3631 11.00000 0.05 0.21 Q10 1 0.2233 0.3988 0.3337 11.00000 0.05 0.21 ; _shelx_res_checksum 79251 _shelx_hkl_file ; 0 0 1 -1.30 1.80 0 0 1 -0.10 2.30 0 0 1 -0.40 1.60 0 0 -1 1.90 1.60 0 0 -1 -1.30 1.70 0 0 -1 -1.50 1.10 0 0 1 1.20 1.60 0 0 2 1771.42 122.29 0 0 2 1739.43 123.69 0 0 2 1577.94 124.29 0 0 -2 1697.33 122.69 0 0 -2 1693.63 123.99 0 0 -2 1603.04 121.59 0 0 3 -0.40 4.90 0 0 3 3.20 7.60 0 0 -3 -0.30 3.50 0 0 -3 1.10 5.20 0 0 -3 2.40 4.50 0 0 3 0.00 4.80 0 0 3 -1.30 5.20 0 0 4 48.70 13.10 0 0 -4 44.30 9.60 0 0 4 45.80 11.30 0 0 -4 34.70 10.00 0 0 4 34.70 14.40 0 0 4 46.90 12.50 0 0 -5 -7.70 2.70 0 0 5 -0.10 8.30 0 0 -5 0.10 6.10 0 0 5 -1.80 5.80 0 0 5 -5.10 4.00 0 0 -5 -2.30 7.00 0 0 5 9.90 8.60 0 0 -6 2297.57 184.48 0 0 6 2468.35 181.98 0 0 6 2397.06 181.38 0 0 -6 2103.09 177.18 0 0 6 2309.17 177.88 0 0 -7 9.50 8.50 0 0 7 -0.40 7.40 0 0 7 1.70 8.70 0 0 7 -1.30 6.80 0 0 -7 -1.40 4.10 0 0 -7 0.10 5.30 0 0 -8 26.00 12.50 0 0 8 13.90 14.60 0 0 8 -1.70 5.40 0 0 8 16.00 14.40 0 0 -8 -0.70 11.50 0 0 8 17.90 6.00 0 0 8 18.60 16.60 0 0 -9 -0.70 5.00 0 0 9 2.50 5.10 0 0 9 -1.70 9.50 0 0 10 1278.37 123.19 0 0 10 1281.57 91.79 0 0 10 1225.28 121.59 0 0 -10 1071.29 90.19 0 0 11 -1.30 5.50 0 0 11 -6.50 12.60 0 0 11 7.80 16.90 0 0 12 111.49 16.50 0 0 13 0.00 4.90 0 0 14 357.66 30.30 0 0 14 381.86 29.00 0 -1 0 8.50 3.60 0 1 2 1136.89 82.69 0 1 2 1072.29 90.19 0 1 2 1173.08 84.39 0 1 -2 1071.29 81.39 0 1 -2 1122.59 81.49 0 1 -2 1001.20 83.19 0 -1 2 1188.38 80.99 0 -1 2 974.60 82.59 0 -1 -2 1116.29 84.69 0 -1 -2 1152.78 82.29 0 -1 -2 1025.10 84.79 0 -1 2 1168.18 85.29 0 -1 2 1202.18 82.39 0 -1 2 1221.18 83.79 0 1 -3 2839.52 200.78 0 1 3 2928.21 200.68 0 1 3 2353.46 205.78 0 1 3 2536.75 199.68 0 1 -3 2898.31 197.28 0 1 -3 2722.23 196.48 0 1 3 2736.93 198.18 0 -1 3 2794.92 199.28 0 -1 -3 2789.72 201.48 0 -1 -3 2438.86 199.98 0 -1 3 3043.90 200.28 0 -1 -3 2806.62 197.28 0 -1 3 3124.69 198.58 0 -1 -3 2268.57 199.18 0 1 4 12.10 8.40 0 1 -4 19.90 6.40 0 1 4 10.20 8.10 0 1 4 27.20 8.50 0 1 -4 21.10 7.70 0 1 -4 11.70 8.10 0 1 4 17.10 13.10 0 -1 4 25.00 9.80 0 -1 -4 21.10 10.00 0 -1 -4 29.00 8.30 0 -1 -4 25.80 9.80 0 -1 4 12.10 6.70 0 -1 4 19.30 8.70 0 -1 4 13.80 8.00 0 1 -5 961.70 83.99 0 1 5 935.61 82.49 0 1 5 1124.09 82.19 0 1 -5 948.51 78.89 0 1 5 1101.69 84.39 0 1 -5 986.30 76.99 0 -1 5 955.30 81.49 0 -1 5 998.70 71.39 0 -1 5 744.73 79.49 0 -1 -5 938.81 77.29 0 -1 -5 899.41 81.79 0 -1 5 1132.69 83.89 0 -1 -5 947.31 84.69 0 -1 5 1083.59 80.89 0 1 -6 69.99 10.50 0 1 -6 95.09 26.90 0 1 6 72.49 19.80 0 1 6 84.39 18.50 0 1 6 53.29 22.90 0 1 -6 99.19 20.70 0 -1 6 47.10 14.10 0 -1 -6 50.89 16.90 0 -1 -6 79.39 21.40 0 -1 6 97.99 22.20 0 1 7 97.59 23.20 0 1 -7 53.99 22.20 0 1 -7 115.29 15.00 0 1 7 96.99 31.10 0 1 -7 87.19 19.90 0 1 7 95.89 21.00 0 1 7 135.39 29.20 0 1 -7 79.19 18.50 0 -1 -7 74.19 17.60 0 -1 -7 96.59 24.20 0 -1 7 68.69 20.20 0 -1 -7 126.19 31.60 0 -1 7 106.29 24.90 0 -1 7 108.19 26.20 0 -1 -7 94.69 11.40 0 1 8 34.30 20.70 0 1 -8 18.00 11.80 0 1 8 11.00 17.20 0 1 8 2.50 17.60 0 1 -8 25.50 8.00 0 -1 -8 21.30 6.20 0 -1 -8 27.80 31.40 0 -1 8 49.00 19.00 0 -1 8 29.20 7.30 0 -1 8 14.10 13.40 0 1 9 147.99 42.80 0 1 9 121.19 17.90 0 1 -9 115.79 17.20 0 1 9 147.29 39.10 0 1 9 159.38 20.10 0 -1 9 131.19 33.40 0 -1 9 199.08 43.40 0 -1 -9 132.89 14.70 0 -1 9 128.79 17.80 0 1 10 376.76 72.49 0 1 10 378.96 33.80 0 1 10 325.87 62.39 0 1 10 382.26 35.00 0 -1 10 409.86 63.59 0 -1 10 423.06 35.60 0 1 -11 184.08 21.40 0 1 11 187.68 21.00 0 1 11 125.59 41.70 0 -1 11 215.08 24.70 0 -1 11 225.98 49.10 0 1 12 16.60 7.50 0 -1 12 1.40 5.40 0 1 13 109.99 15.30 0 -1 13 119.19 15.20 0 -1 13 97.49 11.30 0 1 14 37.50 6.80 0 1 14 28.50 5.00 0 -1 14 41.30 7.20 0 -1 14 30.30 5.30 0 -2 0 62.19 12.90 0 2 3 17.60 7.50 0 2 3 23.20 15.70 0 2 -3 9.30 4.70 0 2 3 9.90 6.00 0 2 -3 9.50 5.90 0 -2 -3 2.70 3.10 0 -2 3 17.20 7.20 0 -2 3 9.50 5.10 0 -2 -3 1.50 5.80 0 -2 3 12.30 5.60 0 -2 -3 6.10 7.80 0 -2 3 9.70 5.60 0 2 4 33.20 20.00 0 2 -4 52.19 13.00 0 2 -4 36.80 9.40 0 2 4 36.60 10.50 0 2 4 59.79 13.80 0 -2 4 48.50 11.30 0 -2 4 46.30 8.30 0 -2 4 52.79 10.60 0 -2 4 41.70 11.80 0 -2 -4 61.39 14.50 0 -2 -4 40.90 14.10 0 -2 -4 35.10 8.80 0 2 -5 571.74 57.49 0 2 5 625.64 55.89 0 2 5 634.24 60.09 0 2 5 546.95 48.40 0 2 -5 689.73 54.39 0 2 5 522.75 66.89 0 2 -5 541.55 51.39 0 -2 5 818.02 57.49 0 -2 -5 626.94 61.09 0 -2 5 647.74 56.79 0 -2 5 659.43 54.59 0 2 6 231.48 33.50 0 2 6 252.47 52.89 0 2 6 213.48 23.70 0 2 -6 225.08 21.80 0 2 6 301.27 45.10 0 2 -6 356.46 47.30 0 2 -6 256.67 41.30 0 2 6 291.47 38.70 0 -2 6 306.87 30.90 0 -2 -6 258.07 42.80 0 -2 6 311.17 41.30 0 -2 6 275.37 36.30 0 2 -7 704.03 64.29 0 2 7 560.44 78.19 0 2 -7 687.33 84.39 0 2 7 629.04 70.79 0 2 7 721.83 69.79 0 2 7 616.24 54.89 0 2 -7 709.13 53.49 0 -2 7 686.33 52.59 0 -2 7 743.93 64.49 0 -2 7 699.93 68.19 0 2 -8 2322.87 164.08 0 2 8 1931.01 198.08 0 2 8 2066.89 164.38 0 2 8 1938.71 164.68 0 2 -8 2384.16 180.38 0 -2 8 2566.54 186.28 0 -2 8 2512.75 163.38 0 2 9 104.99 17.70 0 2 -9 98.09 15.60 0 2 9 91.79 39.30 0 2 9 154.88 18.80 0 -2 9 115.89 30.00 0 2 10 454.35 41.10 0 2 -10 420.36 40.90 0 2 10 466.95 40.10 0 2 10 365.56 76.69 0 -2 10 532.25 40.40 0 2 11 185.88 18.60 0 2 11 117.49 40.90 0 2 -11 167.18 23.30 0 -2 11 160.68 16.60 0 -2 11 106.19 29.20 0 -2 11 144.09 19.00 0 2 12 447.26 38.50 0 2 -12 400.16 45.80 0 -2 12 461.85 38.10 0 -2 12 466.45 36.60 0 2 13 14.50 5.80 0 2 -13 11.80 5.90 0 -2 13 9.10 4.70 0 -2 13 11.20 5.10 0 2 14 16.70 4.80 0 -2 14 18.80 4.50 0 -2 14 18.20 3.90 0 -3 0 1.40 5.60 0 3 1 1533.65 105.59 0 3 1 1371.16 105.49 0 -3 1 1491.85 115.89 0 -3 -1 1393.26 106.59 0 -3 -1 1621.44 105.89 0 -3 -1 1451.65 118.39 0 3 -2 1240.48 89.49 0 3 -2 1082.39 86.49 0 3 -2 1228.78 85.99 0 3 2 1314.67 88.99 0 3 2 1155.58 88.59 0 -3 2 1123.29 86.19 0 -3 -2 1303.37 88.89 0 -3 2 1175.88 85.89 0 -3 -2 1165.58 100.29 0 -3 2 1246.78 95.49 0 -3 2 1205.08 85.79 0 -3 2 1217.08 86.39 0 -3 -2 1152.58 90.99 0 3 3 605.74 51.79 0 3 -3 556.94 51.29 0 3 3 653.93 53.99 0 3 -3 655.43 49.60 0 3 -3 727.23 51.89 0 3 3 622.84 68.59 0 -3 -3 566.54 61.39 0 -3 3 631.34 50.09 0 -3 3 725.93 51.99 0 -3 3 676.13 49.80 0 -3 3 643.64 55.29 0 -3 -3 569.74 54.89 0 -3 -3 691.63 53.59 0 3 4 403.46 38.00 0 3 -4 447.86 37.00 0 3 4 434.16 39.00 0 3 -4 425.86 39.40 0 3 -4 415.46 35.50 0 3 4 356.76 52.29 0 -3 4 442.86 36.00 0 -3 4 438.26 38.50 0 -3 4 373.66 37.10 0 -3 -4 356.36 53.39 0 -3 -4 400.56 37.30 0 -3 4 424.36 38.60 0 -3 -4 454.75 43.50 0 -3 4 421.16 36.70 0 3 5 1964.00 191.28 0 3 5 2311.27 165.58 0 3 -5 2427.16 175.98 0 3 -5 2350.56 168.58 0 3 5 2430.56 174.18 0 -3 5 2207.98 166.88 0 -3 5 2326.37 170.78 0 -3 5 2426.06 172.58 0 -3 5 2366.36 169.18 0 -3 -5 1896.41 180.68 0 -3 -5 2070.09 181.18 0 -3 5 2300.97 176.88 0 3 -6 150.98 23.40 0 3 -6 164.18 15.60 0 3 6 145.39 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67.99 35.40 1 2 -11 126.89 19.20 -1 -2 11 204.68 44.70 -1 -2 11 130.89 17.50 -1 2 10 301.47 28.10 1 2 -10 280.27 28.40 -1 2 10 254.97 29.60 -1 -2 10 284.07 27.10 -1 -2 10 288.17 47.90 1 2 -9 237.28 40.30 1 2 -9 236.08 25.10 -1 2 9 269.97 66.69 -1 2 9 212.98 26.10 -1 -2 9 273.97 24.60 -1 -2 9 230.88 43.60 -1 -2 9 271.17 21.60 -1 2 8 10.30 6.10 1 2 -8 7.90 6.10 -1 2 8 10.60 7.70 -1 2 8 40.00 23.50 1 2 -8 5.60 9.40 -1 -2 8 0.10 4.20 -1 -2 8 14.40 6.10 -1 -2 8 36.80 16.20 1 2 -7 2220.38 159.48 -1 2 7 2241.48 181.18 -1 2 7 1928.61 147.29 -1 2 7 1932.61 161.48 1 2 -7 2086.89 145.09 -1 2 7 1638.34 173.38 -1 2 7 1825.92 164.18 1 -2 -7 1663.63 165.38 -1 -2 7 2032.80 154.18 -1 -2 7 2329.37 164.08 -1 -2 7 1954.40 144.39 -1 2 6 255.17 33.20 1 2 -6 211.78 30.50 -1 2 6 290.17 55.59 -1 2 6 216.68 22.90 1 2 -6 222.28 20.40 -1 2 6 217.68 37.30 1 2 -6 272.37 41.70 1 2 -6 313.27 31.00 -1 -2 6 251.57 26.40 -1 -2 6 230.88 35.00 1 -2 -6 202.38 29.60 1 -2 -6 190.48 34.50 1 -2 -6 253.17 40.80 -1 2 5 288.47 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4.40 10 -1 11 0.80 3.00 -10 -2 14 39.00 5.00 -10 -2 14 55.79 7.30 -10 2 13 14.20 5.80 -10 2 13 24.50 4.20 -10 -2 13 18.80 7.40 -10 -2 13 23.10 4.20 -10 -2 13 28.00 5.00 -10 2 12 2.60 6.70 10 2 -12 3.20 4.80 -10 -2 12 4.70 4.70 -10 -2 12 3.70 3.40 -10 -2 12 4.90 3.50 10 2 -11 80.59 17.70 -10 2 11 59.69 10.60 -10 -2 11 49.20 8.20 -10 -2 11 51.69 9.90 10 -2 -11 57.39 11.60 -10 -2 11 73.29 9.60 10 2 -10 124.29 31.90 10 2 -10 152.88 17.80 -10 2 10 120.59 18.70 -10 2 10 137.49 18.40 -10 -2 10 166.28 19.30 10 -2 -10 174.88 21.30 -10 -2 10 139.29 34.80 10 -2 -10 88.59 29.30 -10 -2 10 145.39 14.90 10 2 -9 278.07 26.80 10 2 -9 310.77 52.59 -10 2 9 175.98 53.19 -10 2 9 300.47 26.20 -10 2 9 270.67 29.10 10 2 -9 294.77 26.60 -10 -2 9 291.97 25.70 -10 -2 9 293.37 51.49 10 -2 -9 254.37 26.40 10 -2 -9 213.78 44.20 10 2 -8 214.58 40.60 10 2 -8 144.99 17.30 10 2 -8 124.99 18.40 -10 2 8 126.59 20.20 -10 2 8 133.49 42.80 -10 -2 8 179.18 17.20 -10 -2 8 212.88 42.80 10 -2 -8 175.28 18.10 10 -2 -8 217.88 45.70 10 2 -7 -5.50 8.80 -10 2 7 6.30 7.20 10 2 -7 5.50 5.10 10 -2 -7 -1.90 5.80 -10 -2 7 -3.30 8.40 10 -2 -7 -5.70 8.10 10 -2 -7 5.40 5.60 10 2 -6 1075.69 92.29 10 2 -6 944.21 73.19 -10 2 6 959.70 76.59 10 -2 -6 936.21 89.39 -10 -2 6 1163.48 115.29 10 -2 -6 963.40 91.59 -10 2 5 22.70 8.20 10 2 -5 25.50 6.70 10 2 -5 22.80 24.20 10 2 -5 15.90 10.30 10 -2 -5 23.50 6.40 10 -2 -5 34.30 12.90 10 -2 -5 5.90 8.60 10 -2 -5 23.10 14.80 -10 2 4 1.90 5.00 10 2 -4 -3.60 3.10 10 -2 -4 6.70 10.00 10 -2 -4 -2.80 5.70 10 -2 -4 3.30 6.90 10 2 -3 515.75 50.39 10 2 -3 484.55 38.80 10 2 -3 463.75 57.79 -10 2 3 501.55 41.10 -10 2 3 416.16 54.69 10 -2 -3 477.35 48.10 10 -2 -3 550.44 53.79 10 -2 -3 474.35 53.09 10 -2 -3 522.75 39.10 10 2 -2 1160.48 96.49 10 2 -2 1167.98 83.69 10 2 -2 1168.18 95.69 -10 2 2 1194.58 85.89 10 -2 -2 1104.79 97.59 10 -2 -2 1066.59 97.99 10 -2 -2 1111.39 83.49 10 -2 -2 1074.79 91.39 10 2 -1 229.58 19.90 10 2 -1 229.18 31.80 -10 2 1 219.78 21.30 -10 2 1 225.58 34.20 10 2 -1 178.68 29.50 10 2 -1 249.08 30.30 10 -2 -1 218.48 35.30 10 -2 -1 221.58 19.20 10 -2 -1 195.18 33.00 -10 2 0 834.92 86.69 10 2 0 1034.80 76.19 10 2 0 992.40 86.59 10 2 0 1263.77 95.59 -10 2 0 1062.49 77.99 10 2 0 903.61 85.89 10 -2 0 1041.30 89.59 10 -2 0 984.80 75.29 10 -2 0 1022.50 91.79 10 2 1 860.11 78.39 -10 2 -1 899.31 70.59 10 2 1 927.41 68.89 10 2 1 1017.20 89.39 10 -2 1 814.22 79.29 10 2 2 336.77 28.40 -10 2 -2 311.47 29.40 10 -2 2 328.97 27.00 10 -2 2 357.06 47.60 10 2 3 321.87 57.59 10 2 3 322.57 27.80 -10 2 -3 282.97 28.40 10 -2 3 351.96 48.10 10 2 4 208.18 20.80 -10 2 -4 169.88 21.00 10 2 4 206.78 19.70 10 2 4 234.18 49.70 10 -2 4 284.77 52.09 10 -2 4 220.08 38.90 10 -2 4 206.38 36.10 10 -2 4 207.18 19.20 -10 2 -5 192.08 23.30 10 2 5 235.88 22.70 10 2 5 244.18 55.09 10 -2 5 228.38 21.10 10 -2 5 296.97 55.59 10 -2 5 214.08 41.00 10 -2 5 218.98 39.60 10 2 6 154.88 16.70 -10 2 -6 157.98 22.30 10 2 6 150.58 17.10 10 2 6 179.48 47.30 10 -2 6 160.68 36.10 10 -2 6 156.48 16.60 10 -2 6 131.79 30.60 10 -2 6 188.58 45.70 10 2 7 12.40 18.40 -10 2 -7 22.00 7.90 10 2 7 27.40 7.00 10 2 7 13.60 6.30 10 -2 7 12.30 16.10 10 -2 7 4.30 14.10 10 -2 7 29.70 23.20 10 -2 7 23.80 6.50 10 2 8 302.87 26.70 -10 2 -8 274.97 29.60 10 -2 8 317.47 26.60 -10 2 -9 180.68 18.50 10 2 9 182.38 18.60 10 -2 9 166.88 17.00 10 2 10 37.20 6.90 10 -2 10 26.10 7.50 10 2 11 99.29 9.90 10 -2 11 112.29 9.90 10 -2 11 104.29 11.10 -10 3 13 31.50 6.50 -10 -3 13 15.10 3.80 -10 -3 13 25.40 4.10 -10 -3 13 24.90 5.10 -10 3 12 36.60 7.90 10 3 -12 38.40 8.40 -10 -3 12 41.60 7.80 -10 -3 12 35.80 5.60 10 3 -11 -2.30 8.00 -10 3 11 0.20 6.60 -10 3 11 0.90 5.50 -10 -3 11 -0.30 3.80 -10 -3 11 2.80 3.60 -10 -3 11 1.60 3.00 -10 3 10 211.38 20.10 10 3 -10 181.48 20.40 -10 3 10 169.98 23.60 10 3 -10 233.58 46.20 10 -3 -10 177.08 20.00 10 -3 -10 158.68 37.00 -10 -3 10 181.28 18.40 -10 -3 10 210.28 17.50 -10 -3 10 191.08 19.10 -10 3 9 4.30 6.30 -10 3 9 -0.80 14.70 10 3 -9 21.60 18.90 -10 3 9 3.70 7.70 10 3 -9 15.60 7.30 -10 -3 9 18.70 5.60 10 -3 -9 11.80 6.30 -10 -3 9 4.90 13.20 -10 -3 9 11.70 5.50 10 -3 -9 8.20 14.90 -10 -3 9 22.10 5.20 -10 3 8 182.08 25.10 10 3 -8 187.98 20.10 -10 3 8 165.18 19.70 -10 3 8 194.58 71.29 10 3 -8 262.27 42.20 -10 -3 8 202.08 17.40 10 -3 -8 189.38 20.20 10 -3 -8 186.28 40.90 -10 -3 8 213.58 19.40 10 3 -7 12.20 6.30 10 3 -7 22.30 14.70 -10 3 7 6.00 7.50 -10 -3 7 2.40 10.10 10 -3 -7 10.50 5.80 10 -3 -7 12.50 14.00 -10 -3 7 8.80 4.80 10 -3 -7 17.60 12.40 10 3 -6 182.98 33.90 -10 3 6 185.88 23.50 10 3 -6 136.69 16.20 10 -3 -6 171.08 17.30 -10 -3 6 194.78 36.20 10 -3 -6 137.39 31.30 10 -3 -6 167.78 33.60 -10 3 5 139.29 18.10 10 3 -5 120.89 25.80 10 3 -5 124.59 13.80 10 -3 -5 128.49 26.60 10 -3 -5 132.29 14.70 10 -3 -5 105.19 15.80 10 -3 -5 119.89 29.70 10 3 -4 39.00 15.20 -10 3 4 27.70 8.60 10 3 -4 30.60 6.80 10 -3 -4 11.50 14.00 10 -3 -4 32.80 6.80 10 -3 -4 16.30 11.70 10 -3 -4 29.10 12.90 10 -3 -4 18.50 7.20 10 3 -3 118.29 39.80 10 3 -3 111.39 12.40 -10 3 3 116.39 16.30 10 -3 -3 101.79 21.30 10 -3 -3 143.19 30.20 10 -3 -3 109.49 12.00 10 3 -2 44.00 13.70 -10 3 2 64.19 11.00 10 3 -2 47.80 8.70 10 -3 -2 55.49 8.60 10 -3 -2 70.99 20.70 10 -3 -2 43.60 18.00 -10 3 1 82.89 13.50 10 3 -1 72.69 19.30 10 3 -1 94.09 20.40 10 3 -1 84.59 11.60 10 -3 -1 146.19 29.90 10 -3 -1 89.29 10.20 10 -3 -1 104.89 11.70 10 -3 -1 65.39 21.20 10 3 0 1108.39 80.39 -10 3 0 1075.89 81.59 10 3 0 1200.68 97.99 10 3 0 1018.50 92.49 10 -3 0 1076.29 78.89 10 -3 0 977.10 83.29 10 3 1 973.00 88.39 -10 3 -1 844.12 69.29 10 3 1 912.41 68.59 10 -3 1 889.61 66.59 10 -3 1 919.21 69.09 10 -3 1 893.31 82.49 10 -3 1 864.41 85.19 -10 3 -2 75.99 12.90 10 3 2 86.29 13.20 10 -3 2 78.29 24.50 10 -3 2 84.79 21.10 10 -3 2 104.09 15.90 -10 3 -3 225.78 23.80 10 3 3 232.58 23.20 10 3 3 285.17 53.29 10 -3 3 252.07 43.20 10 -3 3 193.58 33.90 10 -3 3 237.78 20.60 -10 3 -4 124.49 19.20 10 3 4 145.09 18.80 10 3 4 102.49 34.90 10 -3 4 176.98 35.10 10 -3 4 126.99 13.50 10 -3 4 124.39 26.50 10 3 5 16.30 7.70 10 3 5 7.80 16.80 10 3 5 24.90 6.40 -10 3 -5 22.80 9.20 10 -3 5 15.60 5.10 10 -3 5 12.10 14.00 -10 3 -6 1.00 6.10 10 3 6 19.80 20.10 10 3 6 -2.20 4.60 10 3 6 -4.10 4.80 10 -3 6 5.60 4.30 10 -3 6 8.60 12.20 10 -3 6 -3.20 8.20 -10 3 -7 25.90 9.20 10 3 7 27.80 23.30 10 3 7 28.70 6.60 10 3 7 17.20 6.70 10 -3 7 30.10 23.60 10 -3 7 18.70 5.90 10 3 8 7.30 5.10 10 3 8 11.00 5.70 -10 3 -8 9.80 10.10 10 -3 8 16.20 4.70 10 3 9 143.99 13.60 -10 3 -9 111.69 15.20 10 -3 9 109.49 12.30 10 -3 9 129.79 14.70 10 3 10 206.68 17.80 10 -3 10 218.58 19.90 10 -3 10 207.48 17.30 -10 -4 13 48.40 5.30 10 4 -12 11.20 8.00 -10 -4 12 17.50 4.50 -10 -4 12 13.50 4.00 -10 -4 12 12.80 3.90 -10 4 11 -0.80 5.90 10 4 -11 0.10 4.80 -10 -4 11 0.70 3.60 -10 -4 11 -0.30 2.90 -10 -4 11 1.00 3.20 10 4 -10 141.39 23.10 -10 -4 10 103.89 13.20 -10 -4 10 108.49 11.40 -10 -4 10 117.19 13.90 10 4 -9 34.40 9.00 10 4 -9 14.90 14.90 -10 4 9 35.20 11.00 -10 4 9 15.20 22.80 -10 -4 9 31.00 16.80 -10 -4 9 34.90 7.00 -10 -4 9 29.00 6.70 10 -4 -9 31.50 8.30 -10 -4 9 37.20 6.00 10 4 -8 104.59 14.50 -10 4 8 70.89 35.30 -10 4 8 95.19 17.80 10 4 -8 113.89 26.80 -10 -4 8 118.19 26.50 10 -4 -8 104.49 15.00 -10 -4 8 88.39 11.60 -10 -4 8 108.89 10.30 -10 -4 8 75.89 11.10 10 -4 -8 67.29 12.60 10 4 -7 666.73 54.19 10 4 -7 672.23 72.59 -10 4 7 685.23 58.29 10 -4 -7 597.94 116.79 10 -4 -7 702.53 54.39 -10 -4 7 740.23 53.39 -10 -4 7 668.63 53.19 -10 -4 7 681.93 98.39 10 4 -6 -3.90 4.10 10 4 -6 9.70 10.80 -10 4 6 -5.00 5.20 10 -4 -6 0.20 9.50 10 -4 -6 -2.70 3.80 10 -4 -6 2.70 12.40 -10 -4 6 0.70 7.40 -10 -4 6 -2.30 3.00 -10 4 5 34.10 10.70 10 4 -5 52.49 17.50 10 4 -5 64.79 10.40 -10 -4 5 52.39 11.90 -10 -4 5 54.29 16.50 10 -4 -5 44.80 19.00 10 -4 -5 44.00 9.30 10 4 -4 175.18 32.00 10 4 -4 146.59 16.10 -10 4 4 230.58 20.80 10 -4 -4 155.18 15.70 10 -4 -4 198.58 39.70 -10 -4 4 148.19 15.10 10 4 -3 884.91 80.39 -10 4 3 870.31 66.49 10 4 -3 872.31 63.99 10 -4 -3 860.01 63.29 10 -4 -3 876.61 66.99 10 -4 -3 770.52 84.09 -10 -4 3 766.12 62.69 10 4 -2 35.40 14.70 10 4 -2 31.80 7.20 -10 4 2 34.60 8.70 10 -4 -2 45.20 9.70 10 -4 -2 56.69 17.20 -10 -4 2 43.10 6.50 10 -4 -2 41.20 15.90 10 4 -1 611.44 62.89 10 4 -1 629.04 49.40 -10 4 1 662.13 51.19 10 -4 -1 659.13 61.09 10 -4 -1 638.94 70.09 10 -4 -1 610.34 51.59 10 4 0 341.77 39.70 -10 4 0 304.87 28.10 10 4 0 312.57 27.20 10 4 0 291.47 45.00 10 -4 0 300.47 42.10 10 -4 0 287.67 25.40 10 -4 0 324.27 28.90 10 -4 0 299.87 49.50 10 4 1 171.48 17.80 10 4 1 209.48 40.60 -10 4 -1 165.58 18.60 10 -4 1 190.78 31.80 10 -4 1 147.19 17.60 10 -4 1 168.18 15.20 10 -4 1 204.58 41.00 -10 4 -2 41.30 10.10 10 4 2 67.09 11.90 10 4 2 31.30 20.20 10 -4 2 54.99 20.60 10 -4 2 49.80 15.90 10 -4 2 55.29 8.30 -10 4 -3 69.79 12.90 10 4 3 73.39 13.40 10 4 3 89.09 31.60 10 -4 3 69.79 9.20 10 -4 3 73.39 18.20 10 -4 3 64.29 22.20 10 -4 3 80.09 12.70 -10 4 -4 171.18 20.10 10 4 4 208.08 50.89 10 4 4 170.58 19.70 10 -4 4 171.68 36.20 10 -4 4 156.48 15.50 10 -4 4 169.68 19.30 10 -4 4 201.58 41.20 -10 4 -5 176.18 22.80 10 4 5 141.69 19.50 10 4 5 173.78 45.40 10 -4 5 164.48 19.00 10 -4 5 129.99 33.60 10 -4 5 181.68 31.80 10 -4 5 151.28 14.90 10 4 6 48.40 11.00 10 4 6 65.99 31.60 -10 4 -6 44.20 11.60 10 -4 6 47.90 7.60 10 -4 6 62.79 19.60 10 -4 6 47.40 10.30 -10 4 -7 20.50 10.00 10 4 7 28.50 11.40 10 -4 7 24.50 5.40 10 -4 7 19.80 7.10 10 4 8 126.59 14.10 -10 4 -8 151.68 19.30 10 -4 8 125.89 12.30 10 -4 8 143.49 16.10 -10 4 -9 217.78 28.20 10 -4 9 193.58 15.80 10 -4 10 2.80 3.40 10 5 -12 -0.20 3.50 -10 -5 12 0.40 2.00 -10 5 11 293.57 38.20 10 5 -11 447.76 34.60 -10 -5 11 436.66 31.50 -10 5 10 -0.10 5.80 10 5 -10 0.80 4.60 -10 -5 10 2.60 3.10 -10 -5 10 -1.00 2.80 -10 -5 9 26.60 6.10 -10 -5 9 32.50 5.60 -10 -5 9 36.50 5.90 10 5 -8 34.10 16.10 -10 5 8 74.69 38.20 -10 5 8 53.09 12.50 10 5 -8 65.99 11.30 10 -5 -8 72.29 12.90 -10 -5 8 72.99 9.00 10 -5 -8 56.19 9.10 -10 -5 8 58.79 9.10 10 5 -7 343.07 51.19 -10 5 7 376.56 36.40 10 5 -7 411.46 32.90 10 -5 -7 215.28 49.70 -10 -5 7 382.46 30.20 -10 -5 7 376.86 31.40 10 -5 -7 415.06 32.10 -10 -5 7 408.96 39.00 10 -5 -7 355.76 34.90 -10 5 6 20.50 8.60 10 5 -6 9.20 13.10 10 5 -6 19.60 7.00 -10 -5 6 24.10 10.80 10 -5 -6 10.00 7.70 10 -5 -6 10.80 14.50 10 -5 -6 19.30 5.80 -10 -5 6 25.60 5.20 -10 -5 6 28.10 6.50 10 5 -5 376.66 54.69 -10 5 5 411.26 35.90 10 5 -5 377.56 32.10 10 -5 -5 388.56 35.70 -10 -5 5 385.86 31.30 10 -5 -5 329.47 58.49 10 -5 -5 379.16 31.40 -10 5 4 1882.01 133.09 10 5 -4 1575.54 139.49 10 5 -4 1796.82 123.19 10 -5 -4 1617.44 119.79 10 -5 -4 1548.05 124.29 -10 -5 4 1620.74 128.69 10 -5 -4 1699.13 152.38 -10 -5 4 1541.25 119.69 -10 5 3 700.03 54.99 10 5 -3 668.03 68.39 10 5 -3 716.43 52.39 -10 -5 3 706.63 60.09 -10 -5 3 620.24 50.89 10 -5 -3 679.83 78.39 10 -5 -3 688.03 55.89 10 -5 -3 645.04 50.89 10 5 -2 33.10 7.60 10 5 -2 19.80 13.20 -10 5 2 30.40 8.10 10 -5 -2 11.30 5.30 10 -5 -2 30.90 15.20 -10 -5 2 12.00 4.30 10 -5 -2 34.70 9.10 10 5 -1 330.97 48.10 10 5 -1 410.96 31.10 -10 5 1 416.26 32.90 10 -5 -1 301.67 30.00 -10 -5 1 322.47 28.10 10 -5 -1 339.07 58.99 10 -5 -1 389.56 33.60 10 5 0 437.36 47.00 -10 5 0 352.26 31.40 10 5 0 343.27 30.10 10 -5 0 357.46 32.40 10 -5 0 265.87 53.09 10 -5 0 320.77 30.30 10 -5 0 345.77 27.40 10 -5 0 385.56 36.70 10 5 1 49.00 15.30 -10 5 -1 49.40 10.60 10 5 1 41.30 18.10 10 -5 1 44.20 20.40 10 -5 1 40.40 9.90 10 -5 1 46.90 6.60 10 -5 1 35.30 7.20 10 -5 1 47.80 12.90 -10 5 -2 69.89 12.90 10 5 2 44.10 22.50 10 5 2 67.29 11.70 10 -5 2 64.39 11.70 10 -5 2 52.29 7.20 10 -5 2 43.80 8.10 10 -5 2 68.09 24.70 10 5 3 642.44 49.70 10 5 3 641.34 75.49 -10 5 -3 659.93 50.39 10 -5 3 622.14 50.09 10 -5 3 576.14 44.60 10 -5 3 569.54 51.49 10 -5 3 540.65 68.29 10 -5 3 542.65 46.70 10 5 4 342.47 30.60 -10 5 -4 323.87 30.70 10 5 4 337.47 64.89 10 -5 4 324.87 31.00 10 -5 4 320.37 25.30 10 -5 4 243.78 49.60 10 -5 4 280.37 27.10 10 -5 4 372.76 31.20 10 5 5 265.37 24.20 -10 5 -5 245.48 24.60 10 -5 5 217.08 18.40 10 -5 5 197.88 20.30 10 -5 5 240.48 23.90 10 -5 6 17.60 3.70 10 -5 6 13.80 6.10 10 5 7 112.69 14.90 -10 5 -7 95.79 14.50 10 -5 7 116.39 14.10 -10 5 -8 24.80 7.30 10 5 8 31.20 8.80 10 -5 8 30.40 8.50 -10 5 -9 189.78 17.50 10 -5 9 182.48 17.20 10 6 -11 72.79 9.80 -10 6 11 79.19 12.50 -10 -6 11 70.19 7.60 10 6 -10 124.09 13.60 -10 6 10 100.19 16.60 -10 -6 10 115.09 12.80 10 6 -9 325.97 28.00 -10 6 9 308.37 30.80 -10 -6 9 326.17 26.30 10 6 -8 0.90 4.70 10 -6 -8 5.80 5.40 -10 -6 8 3.00 3.10 10 6 -7 28.00 7.40 -10 6 7 20.90 9.20 10 -6 -7 35.50 9.80 -10 -6 7 19.80 5.60 -10 6 6 79.09 14.70 10 6 -6 64.49 20.80 10 6 -6 63.09 10.30 -10 -6 6 54.49 8.60 10 -6 -6 63.99 27.80 10 -6 -6 60.59 11.50 10 6 -5 186.68 17.70 10 6 -5 151.48 30.20 -10 6 5 193.98 21.10 -10 -6 5 176.88 16.60 10 -6 -5 132.09 39.80 10 -6 -5 161.98 20.80 10 6 -4 5.10 10.30 10 6 -4 2.80 4.30 -10 6 4 -1.10 4.70 10 -6 -4 -8.90 10.10 10 -6 -4 1.40 2.70 10 -6 -4 6.70 6.10 -10 -6 4 1.20 3.40 10 6 -3 -0.10 9.70 10 6 -3 -0.20 4.20 -10 6 3 -1.10 4.70 10 -6 -3 0.10 5.30 10 -6 -3 15.30 14.70 10 -6 -3 4.50 2.90 -10 -6 3 -0.20 3.00 10 6 -2 414.66 33.30 10 6 -2 435.86 49.30 -10 6 2 447.06 35.90 10 -6 -2 396.36 37.10 10 -6 -2 309.37 60.69 -10 -6 2 368.36 31.30 -10 6 1 2.30 5.10 10 6 -1 -1.00 4.10 10 6 -1 0.00 7.20 10 -6 -1 -2.80 4.90 10 -6 -1 -7.00 6.60 10 -6 -1 1.90 4.30 -10 -6 1 -0.30 2.30 10 6 0 23.00 6.80 10 6 0 46.20 18.00 -10 6 0 23.10 7.80 10 -6 0 18.10 6.50 10 -6 0 19.60 18.60 10 -6 0 23.00 8.40 10 6 1 236.18 21.80 -10 6 -1 219.78 22.30 10 6 1 179.38 34.70 10 -6 1 221.68 23.40 10 -6 1 205.68 45.50 10 -6 1 200.88 20.50 10 6 2 296.17 48.30 10 6 2 411.56 35.10 -10 6 -2 426.56 35.90 10 -6 2 360.26 64.19 10 -6 2 470.55 37.80 10 -6 2 351.56 38.50 10 6 3 0.20 4.60 -10 6 -3 3.20 5.00 10 -6 3 -2.00 4.50 10 -6 3 1.40 12.50 10 -6 3 -0.70 3.50 10 6 4 280.27 25.50 -10 6 -4 275.37 25.60 10 -6 4 236.08 25.20 10 -6 4 249.08 23.00 -10 6 -5 735.63 59.89 10 -6 5 760.52 58.69 10 -6 5 683.53 58.29 10 6 6 834.42 63.59 -10 6 -6 813.42 64.49 10 -6 6 824.52 64.49 -10 6 -7 145.39 15.10 10 6 7 128.59 14.40 10 -6 7 106.49 14.00 -10 6 -8 186.78 17.60 10 6 8 200.48 18.90 10 -6 8 173.88 17.20 -10 7 10 11.60 7.70 10 7 -10 5.00 5.60 -10 -7 10 8.00 2.90 -10 7 9 -0.20 5.00 10 7 -9 7.20 4.30 -10 -7 9 3.40 2.80 10 7 -8 310.97 25.80 -10 7 8 294.37 28.50 -10 -7 8 308.67 24.80 -10 7 7 54.59 11.80 10 7 -7 51.59 8.70 10 -7 -7 34.90 13.50 -10 -7 7 68.69 8.60 10 7 -6 105.09 12.10 -10 7 6 101.29 15.80 10 -7 -6 116.39 17.20 -10 -7 6 92.99 10.70 10 7 -5 -3.30 4.00 -10 7 5 1.60 5.80 -10 -7 5 -0.90 2.80 10 -7 -5 -2.40 4.60 10 7 -4 256.97 26.50 -10 -7 4 242.58 20.40 10 -7 -4 217.18 25.10 -10 7 3 36.80 8.70 10 7 -3 40.10 7.50 10 -7 -3 49.10 11.30 -10 -7 3 29.20 5.60 -10 7 2 57.79 10.60 10 7 -2 46.40 8.40 10 7 -2 50.99 26.50 -10 -7 2 49.50 6.70 10 -7 -2 37.20 9.40 10 -7 -2 29.50 19.00 10 7 -1 95.99 11.20 -10 7 1 107.39 14.70 10 7 -1 101.19 28.90 10 -7 -1 66.89 12.90 10 -7 -1 37.60 21.20 -10 7 0 18.20 6.30 10 7 0 9.90 5.20 10 -7 0 6.90 6.10 10 -7 0 5.20 4.80 -10 7 -1 43.70 12.80 10 -7 1 19.10 8.00 10 -7 1 24.10 6.50 10 7 2 121.89 14.60 10 -7 2 111.39 14.40 10 -7 2 130.69 16.40 10 7 3 420.56 32.20 -10 7 -3 396.76 32.40 10 -7 3 342.07 33.00 10 -7 3 328.17 31.50 -10 7 -4 1060.39 76.69 10 7 4 1131.39 76.39 10 -7 4 861.81 74.19 10 -7 4 990.80 77.49 -10 7 -5 2.70 4.50 10 7 5 -1.00 4.20 10 -7 5 6.70 4.70 10 -7 5 -0.80 3.20 -10 7 -6 205.98 18.50 10 7 6 193.18 17.70 10 -7 6 180.38 18.30 -10 7 -7 11.50 6.40 10 -7 7 15.90 6.00 10 8 -8 105.49 11.40 -10 8 8 127.29 14.50 -10 -8 8 112.39 11.40 -10 8 7 -0.60 4.20 10 8 -7 2.50 3.10 -10 -8 7 2.70 2.50 -10 8 6 553.34 44.40 10 8 -6 571.44 41.60 10 -8 -6 496.95 43.90 -10 -8 6 543.25 40.60 -10 8 5 155.88 17.00 10 8 -5 156.38 14.30 -10 -8 5 140.59 13.30 10 8 -4 29.00 5.80 -10 8 4 32.60 7.80 -10 -8 4 31.30 5.40 10 -8 -4 31.90 9.00 -10 8 3 82.09 12.40 10 8 -3 80.19 10.00 -10 -8 3 69.19 7.90 10 8 -2 29.20 6.00 -10 8 2 45.20 8.40 10 -8 -2 23.70 7.10 -10 -8 2 35.60 5.40 10 8 -1 99.29 10.60 -10 8 1 107.89 11.90 10 -8 -1 74.59 13.50 -10 8 0 78.19 10.60 10 8 0 56.39 8.40 10 -8 0 42.50 9.50 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216.28 35.90 11 3 4 34.90 9.10 -11 3 -4 52.09 12.50 11 3 4 22.00 21.10 11 3 4 48.70 8.20 11 -3 4 49.10 18.60 11 -3 4 35.00 7.70 11 3 5 59.59 28.70 11 3 5 58.79 9.60 -11 3 -5 71.49 13.70 11 3 5 62.59 11.70 11 -3 5 63.09 9.50 11 -3 5 81.39 23.90 11 -3 5 70.79 22.30 11 3 6 37.70 36.80 11 3 6 18.10 6.70 11 3 6 26.70 6.70 -11 3 -6 1.60 5.60 11 -3 6 -5.20 7.40 11 -3 6 0.70 9.80 11 -3 6 8.70 7.20 -11 3 -7 2.20 9.90 11 3 7 1.50 4.50 11 -3 7 3.00 5.70 11 -3 7 5.80 4.20 11 3 8 245.18 21.80 -11 3 -8 239.78 24.10 11 -3 8 252.67 24.30 11 -3 8 247.48 21.30 11 3 9 381.36 29.00 -11 3 -9 345.57 29.60 11 -3 9 350.96 28.20 11 -3 9 368.46 32.00 11 -3 10 5.50 2.30 11 -3 10 7.30 3.50 11 4 -12 170.38 16.20 -11 -4 12 157.48 13.60 -11 -4 12 157.68 14.10 11 4 -11 165.18 17.60 -11 4 11 174.98 20.40 -11 -4 11 185.68 15.20 -11 -4 11 162.88 15.50 -11 -4 11 124.69 18.50 -11 4 10 137.59 20.60 -11 -4 10 147.49 15.00 -11 -4 10 172.78 15.40 -11 -4 10 117.29 16.40 11 -4 -10 158.68 16.30 11 4 -9 70.39 12.40 -11 4 9 59.19 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61.29 17.90 11 4 -2 65.89 10.40 -11 4 2 54.49 11.00 11 -4 -2 59.29 9.20 11 -4 -2 80.49 13.20 11 -4 -2 93.39 22.30 11 -4 -2 42.10 20.40 -11 4 1 524.35 45.00 11 4 -1 504.85 56.89 11 4 -1 536.45 43.30 11 -4 -1 547.15 45.20 11 -4 -1 551.64 64.99 11 -4 -1 557.54 42.00 11 -4 -1 556.44 55.89 11 4 0 0.40 9.10 -11 4 0 11.10 6.50 11 4 0 10.30 5.80 11 -4 0 19.20 7.30 11 -4 0 13.70 11.00 11 -4 0 0.90 8.00 11 4 1 723.73 72.79 11 4 1 710.83 53.49 -11 4 -1 654.83 54.39 11 4 1 581.54 66.59 11 -4 1 561.64 71.59 11 -4 1 725.03 54.69 11 -4 1 647.24 50.59 11 -4 1 661.53 63.99 11 4 2 510.35 62.49 11 -4 2 479.05 39.90 11 -4 2 451.75 57.59 11 -4 2 424.46 47.80 11 -4 2 458.05 36.30 11 4 3 33.60 9.30 -11 4 -3 20.90 8.50 11 4 3 13.60 16.00 11 -4 3 34.10 8.50 11 -4 3 19.10 5.00 11 -4 3 24.00 17.10 11 -4 3 16.50 11.40 11 4 4 547.95 44.20 -11 4 -4 519.95 45.20 11 4 4 543.35 71.19 11 -4 4 537.75 54.49 11 -4 4 403.66 66.59 11 -4 4 520.15 40.60 11 -4 4 523.25 44.30 11 4 5 2.40 21.70 -11 4 -5 -0.90 5.80 11 4 5 0.30 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10.30 11 7 -2 34.50 7.10 11 -7 -2 34.00 9.00 11 7 -1 14.90 5.40 -11 7 1 11.80 7.00 11 -7 -1 16.70 7.10 11 7 0 203.38 22.70 11 -7 0 188.18 21.30 -11 7 -1 23.00 7.10 11 7 1 11.90 5.60 11 -7 1 12.00 6.20 -11 7 -2 305.27 25.50 11 7 2 280.07 24.30 11 -7 2 235.18 24.30 11 -7 2 262.67 26.30 -11 7 -3 7.60 5.30 11 7 3 5.60 4.80 11 -7 3 2.00 5.00 -11 7 -4 549.45 43.20 11 7 4 551.74 42.40 11 -7 4 501.15 45.30 11 7 5 79.49 10.30 -11 7 -5 99.89 12.20 11 -7 5 67.09 10.20 11 7 6 248.28 19.70 -11 7 -6 239.88 20.40 11 -7 6 218.18 20.70 -11 8 7 144.69 14.50 11 8 -7 144.99 13.30 -11 -8 7 105.29 11.70 -11 8 6 231.58 22.20 11 8 -6 254.37 20.10 11 -8 -6 213.48 21.30 -11 -8 6 246.88 18.90 11 8 -5 4.00 3.60 -11 8 5 10.30 5.60 -11 -8 5 5.60 2.70 11 -8 -5 8.70 4.90 11 8 -4 42.00 7.00 -11 8 4 57.29 13.10 -11 -8 4 64.69 6.10 11 -8 -4 31.60 7.90 -11 8 3 331.67 29.90 11 -8 -3 255.37 26.20 -11 -8 3 268.57 22.10 -11 8 2 5.90 5.30 11 8 -2 18.30 4.70 11 -8 -2 11.10 7.30 11 8 -1 40.60 6.50 11 -8 -1 20.50 7.70 -11 8 0 107.29 14.10 11 8 0 99.69 11.50 11 -8 0 70.49 13.60 11 8 1 24.50 7.20 -11 8 -1 23.60 5.60 11 -8 1 17.30 6.70 -11 8 -2 5.70 4.30 11 8 2 0.60 3.10 11 -8 2 3.80 4.30 11 8 3 148.29 13.50 -11 8 -3 168.78 14.40 11 -8 3 120.59 14.80 -11 8 -4 15.20 4.40 11 8 4 8.50 3.70 11 -8 4 10.00 4.00 11 -9 -3 23.40 5.40 11 -9 -2 164.98 17.90 11 -9 -1 2.80 3.20 -12 0 13 -0.30 2.00 -12 0 13 5.80 3.00 -12 0 13 0.60 3.50 -12 0 12 524.85 42.40 12 0 -11 1.10 5.20 -12 0 11 -1.90 4.30 12 0 -10 854.71 91.89 12 0 -10 885.71 66.89 -12 0 10 802.72 65.19 12 0 -9 -2.20 6.10 12 0 -9 8.90 12.10 -12 0 9 0.20 5.10 -12 0 9 7.60 16.50 12 0 -9 5.50 6.40 -12 0 8 220.38 46.50 12 0 -8 299.37 25.90 12 0 -8 189.48 39.60 12 0 -7 2.30 5.30 12 0 -7 0.50 4.40 -12 0 7 -9.40 6.90 12 0 -7 14.90 15.70 12 0 -6 44.10 24.90 12 0 -6 47.10 17.60 12 0 -6 41.70 8.10 12 0 -6 46.70 9.20 -12 0 6 32.00 8.70 -12 0 5 5.80 5.60 12 0 -5 1.70 4.70 12 0 -5 7.80 10.60 12 0 -5 8.20 8.80 12 0 -5 -1.60 3.70 12 0 -5 -10.40 7.70 12 0 -4 460.05 64.39 12 0 -4 387.76 31.30 12 0 -4 401.46 32.50 -12 0 4 343.27 35.10 12 0 -4 419.26 44.50 12 0 -3 -0.50 3.60 12 0 -3 -2.70 9.50 -12 0 3 0.00 4.80 12 0 -2 849.41 62.19 -12 0 2 808.82 64.29 12 0 -2 781.32 60.99 12 0 -2 818.82 81.09 12 0 -2 859.41 73.19 12 0 -1 -1.20 3.20 12 0 -1 -0.70 5.60 12 0 -1 -2.40 2.90 12 0 -1 2.60 11.10 12 0 0 3418.66 247.18 12 0 0 3336.77 246.08 12 0 0 3731.73 271.87 -12 0 0 3484.55 248.78 12 0 0 3446.16 256.87 12 0 1 -2.40 3.70 12 0 1 -0.30 10.40 12 0 1 -1.30 3.40 12 0 1 3.90 10.80 -12 0 -1 1.00 4.60 12 0 2 2408.56 171.08 12 0 2 2797.62 205.28 -12 0 -2 2404.96 172.48 12 0 2 2094.09 169.18 12 0 3 -8.50 9.80 12 0 3 5.30 14.60 -12 0 -3 -0.40 4.80 12 0 4 1627.74 149.88 12 0 4 1753.52 122.99 -12 0 -4 1597.04 123.19 12 0 5 2.20 4.70 12 0 5 3.00 12.70 12 0 5 -8.90 8.40 -12 0 -5 1.20 4.90 12 0 6 116.69 38.90 12 0 6 60.09 31.30 12 0 6 91.69 13.30 12 0 7 -2.80 3.80 12 0 8 72.69 11.00 12 0 9 -3.70 3.70 12 0 10 8.00 3.30 -12 1 13 216.48 19.90 -12 1 13 219.48 18.30 -12 -1 13 229.78 18.10 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4 -1.30 3.30 12 -4 -4 5.50 19.00 12 -4 -4 4.10 6.10 12 4 -3 297.87 45.10 12 -4 -3 340.77 30.70 12 -4 -3 286.37 51.69 12 -4 -3 349.96 27.80 -12 -4 3 312.57 26.50 12 -4 -3 326.77 48.50 12 4 -2 113.69 14.50 12 4 -2 69.69 20.20 -12 4 2 90.49 14.90 -12 -4 2 99.39 10.90 12 -4 -2 125.79 17.10 12 -4 -2 66.49 24.60 12 -4 -2 108.79 11.90 12 -4 -2 125.09 28.60 12 4 -1 377.76 51.59 12 4 -1 325.47 29.00 -12 4 1 324.77 31.20 12 -4 -1 319.27 46.40 12 -4 -1 341.37 30.40 12 -4 -1 303.57 26.70 12 -4 -1 306.87 52.09 -12 4 0 -2.90 9.80 12 4 0 -2.10 5.60 12 4 0 1.40 8.80 12 -4 0 0.60 3.50 12 -4 0 7.60 8.70 12 -4 0 1.60 4.80 12 -4 0 -4.90 7.70 12 4 1 38.50 9.30 -12 4 -1 34.20 10.20 12 4 1 32.20 13.80 12 -4 1 26.60 6.20 12 -4 1 41.80 19.30 12 -4 1 35.30 8.70 12 4 2 455.75 62.89 -12 4 -2 459.25 39.70 12 4 2 480.45 59.99 12 4 2 460.85 38.00 12 -4 2 462.05 38.80 12 -4 2 404.06 47.30 12 -4 2 428.36 35.10 12 -4 2 371.36 61.09 -12 4 -3 318.17 29.90 12 4 3 233.38 41.00 12 4 3 326.47 59.99 12 4 3 298.17 27.90 12 -4 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6 2.70 6.40 -12 -6 6 3.00 3.60 12 -6 -6 6.40 5.60 12 6 -5 29.10 6.90 -12 6 5 32.10 9.20 -12 -6 5 43.40 7.00 12 -6 -5 44.30 10.00 12 -6 -5 31.90 4.80 12 6 -4 208.18 49.80 12 6 -4 139.79 14.90 -12 6 4 139.49 19.60 12 -6 -4 105.89 16.80 -12 -6 4 125.99 12.80 12 -6 -4 143.39 11.70 12 6 -3 15.20 6.10 12 6 -3 23.30 12.60 -12 6 3 16.50 7.20 12 -6 -3 5.50 2.90 -12 -6 3 17.90 4.30 12 -6 -3 6.30 14.60 12 -6 -3 4.50 5.40 -12 6 2 2.80 5.10 12 6 -2 -3.00 8.30 12 6 -2 4.60 4.70 12 -6 -2 -0.60 2.60 12 -6 -2 -0.40 9.70 12 -6 -2 4.80 5.50 -12 6 1 433.26 36.50 12 6 -1 401.06 34.40 12 -6 -1 412.66 37.40 12 6 0 372.76 31.40 12 6 0 374.46 54.29 -12 6 0 393.76 33.20 12 -6 0 342.27 33.50 12 -6 0 327.47 61.99 -12 6 -1 42.50 10.00 12 6 1 52.09 9.50 12 -6 1 36.90 9.70 -12 6 -2 1.70 6.10 12 -6 2 7.20 5.80 12 6 3 32.50 9.90 -12 6 -3 41.00 9.50 12 -6 3 33.30 9.10 12 6 4 355.86 29.10 -12 6 -4 327.67 30.10 12 -6 4 325.87 30.30 -12 6 -5 118.79 15.10 12 6 5 121.49 13.20 12 -6 5 105.89 14.80 -12 6 -6 82.79 11.50 12 6 6 80.19 9.70 12 -6 6 79.49 11.60 -12 7 9 125.59 20.80 -12 -7 9 70.09 7.90 -12 7 8 9.90 5.90 12 7 -8 15.30 4.40 -12 -7 8 11.70 3.30 -12 7 7 17.40 7.20 -12 -7 7 24.10 4.50 12 7 -6 5.40 4.10 -12 7 6 8.60 6.10 -12 -7 6 3.70 4.30 12 -7 -6 5.90 4.70 12 7 -5 85.89 10.80 -12 7 5 83.39 12.70 -12 -7 5 69.59 10.30 12 -7 -5 61.39 12.30 12 7 -4 -0.10 3.50 -12 7 4 2.20 4.60 -12 -7 4 0.00 3.00 12 -7 -4 -1.00 3.90 -12 7 3 106.19 15.40 12 7 -3 102.89 11.80 12 -7 -3 87.39 14.70 -12 -7 3 101.99 9.60 -12 7 2 256.47 24.60 12 7 -2 279.27 22.70 12 -7 -2 233.18 25.00 12 7 -1 150.18 14.70 -12 7 1 141.49 16.10 12 -7 -1 117.79 17.30 -12 7 0 63.79 10.80 12 7 0 63.49 9.90 12 -7 0 49.20 9.90 12 7 1 -1.80 3.50 -12 7 -1 -2.10 3.70 12 -7 1 1.40 4.20 12 7 2 405.06 32.20 -12 7 -2 401.86 33.40 12 -7 2 373.06 34.10 -12 7 -3 -0.50 3.80 12 7 3 1.70 3.80 12 -7 3 5.60 5.30 12 7 4 156.18 14.40 -12 7 -4 137.99 14.90 12 -7 4 137.69 15.40 12 7 5 6.00 3.50 -12 7 -5 4.70 4.10 12 -7 5 0.20 3.70 -12 8 6 1.20 4.10 12 8 -6 -0.70 3.30 -12 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16.40 4.30 -13 8 4 30.20 6.30 13 -8 -4 11.60 4.30 13 8 -3 136.69 11.70 -13 8 3 141.79 13.40 13 -8 -3 85.29 13.30 -13 8 2 255.07 20.70 13 8 -2 229.38 19.00 13 -8 -2 204.48 20.40 -13 8 1 30.70 6.60 13 8 -1 29.60 5.20 13 -8 -1 25.30 6.50 -13 8 0 160.28 14.80 13 8 0 164.88 13.70 13 -8 0 126.09 14.80 13 8 1 26.10 5.10 -13 8 -1 40.20 6.10 13 -8 1 36.20 8.00 -14 0 13 1.10 2.10 -14 0 13 0.20 3.20 -14 0 12 7.60 3.20 -14 0 12 11.00 4.90 -14 0 11 1.40 4.10 14 0 -11 -1.10 4.70 -14 0 10 48.60 9.60 14 0 -10 55.09 10.80 14 0 -9 -2.20 7.60 -14 0 9 4.60 4.70 14 0 -9 0.90 4.80 14 0 -8 301.17 53.29 14 0 -8 368.56 32.40 -14 0 7 -6.30 9.70 14 0 -7 -3.70 4.70 14 0 -7 -5.60 9.30 14 0 -6 3155.48 220.08 14 0 -6 2837.52 240.68 14 0 -5 1.80 5.00 14 0 -5 -4.00 8.40 14 0 -5 -1.60 6.80 14 0 -5 20.20 21.00 14 0 -5 2.00 4.10 14 0 -4 370.46 44.60 14 0 -4 362.76 29.50 14 0 -4 297.97 55.69 14 0 -4 386.06 44.60 -14 0 4 300.97 29.40 14 0 -4 317.67 27.40 14 0 -3 -2.20 7.30 -14 0 3 0.80 5.80 14 0 -3 4.60 5.10 14 0 -3 10.50 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3.50 13.00 14 2 4 -0.90 12.10 -14 2 -4 9.00 6.80 14 2 4 1.60 4.60 14 2 4 3.90 4.90 14 -2 4 5.40 11.10 14 -2 4 -3.30 10.80 14 -2 4 1.10 4.90 14 -2 4 4.90 4.50 14 2 5 145.09 15.70 -14 2 -5 137.59 23.10 14 -2 5 138.59 16.70 14 -2 5 154.18 15.70 -14 2 -6 730.73 58.59 14 -2 6 797.92 59.99 14 -2 6 758.02 57.99 14 2 7 27.30 5.50 14 -2 7 36.70 8.40 14 -2 7 20.80 5.00 14 2 8 349.67 27.20 14 -2 8 341.37 28.40 14 -2 8 340.07 26.90 -14 -3 12 89.19 9.10 -14 -3 12 88.19 8.90 -14 3 11 299.67 23.90 14 3 -11 301.97 24.80 14 -3 -11 250.87 23.70 -14 -3 11 262.77 23.00 -14 -3 11 270.97 22.60 14 3 -10 70.09 10.90 -14 3 10 79.89 10.20 -14 -3 10 45.10 8.10 -14 -3 10 87.99 10.60 14 -3 -10 56.09 9.70 14 3 -9 0.80 4.60 -14 3 9 -5.00 5.30 -14 -3 9 3.50 3.50 -14 -3 9 6.90 4.00 14 -3 -9 1.30 4.50 -14 3 8 34.00 7.80 -14 3 8 37.40 11.10 14 3 -8 21.60 7.10 -14 -3 8 22.40 6.10 -14 -3 8 26.10 6.20 14 -3 -8 31.10 8.30 -14 3 7 885.11 73.09 14 3 -7 1176.68 103.39 14 3 -7 981.90 70.39 -14 3 7 859.71 69.19 -14 -3 7 896.81 68.39 14 -3 -7 917.81 70.39 -14 -3 7 644.94 104.99 14 3 -6 5.10 11.90 14 3 -6 5.10 5.50 -14 3 6 8.40 8.00 14 -3 -6 -3.00 9.40 14 -3 -6 7.50 5.40 -14 -3 6 9.80 11.90 -14 -3 6 4.00 3.80 14 3 -5 199.78 38.10 -14 3 5 116.19 18.20 14 3 -5 145.29 16.30 14 -3 -5 150.78 34.20 14 -3 -5 151.28 16.40 -14 -3 5 150.28 14.50 14 3 -4 -0.10 9.10 -14 3 4 2.90 6.30 14 3 -4 0.80 4.80 -14 -3 4 0.40 3.40 14 -3 -4 -2.00 3.90 14 -3 -4 -3.00 9.30 14 -3 -4 -9.20 5.60 -14 3 3 446.66 39.50 14 3 -3 474.05 36.90 14 3 -3 459.45 54.19 -14 -3 3 412.66 34.20 14 -3 -3 361.56 60.09 14 -3 -3 462.15 36.30 14 -3 -3 365.46 56.89 14 3 -2 41.20 8.50 14 3 -2 19.20 13.90 -14 3 2 30.30 9.50 14 -3 -2 25.50 6.50 14 -3 -2 26.40 7.10 14 -3 -2 46.90 18.50 14 -3 -2 60.59 22.10 -14 3 1 243.68 25.50 14 3 -1 252.17 23.40 14 3 -1 263.07 42.90 14 -3 -1 252.57 22.50 14 -3 -1 233.98 23.60 14 -3 -1 253.57 44.60 14 -3 -1 249.08 47.20 -14 3 0 353.76 32.40 14 3 0 347.87 49.10 14 3 0 349.96 29.90 14 -3 0 261.37 44.80 14 -3 0 342.07 28.80 14 -3 0 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3 392.56 36.30 17 -4 -3 407.86 33.50 -17 4 2 95.99 14.00 17 4 -2 116.99 12.70 17 -4 -2 91.99 10.90 -17 4 1 125.59 17.30 17 4 -1 148.89 14.70 17 -4 -1 125.29 12.90 -17 4 0 130.69 16.90 17 4 0 147.29 14.20 17 -4 0 121.29 12.50 17 4 1 118.99 16.70 -17 4 -1 87.19 12.70 17 -4 1 78.39 11.20 17 -4 1 89.99 10.90 -17 4 -2 15.20 5.50 17 4 2 8.80 4.50 17 -4 2 15.10 3.70 17 -4 2 3.00 4.20 -17 4 -3 61.99 8.70 17 -4 3 54.39 7.60 17 -4 3 49.30 5.80 17 -4 4 172.98 16.50 -17 5 7 1.80 4.80 17 5 -7 -1.90 3.10 -17 -5 7 0.00 2.10 17 5 -6 62.39 8.80 -17 5 6 68.49 10.30 17 -5 -6 55.79 6.40 -17 5 5 200.38 19.50 17 5 -5 194.98 18.60 -17 -5 5 182.58 14.50 17 -5 -5 181.98 15.10 17 5 -4 180.58 17.30 -17 5 4 166.88 19.60 17 -5 -4 154.88 13.70 -17 5 3 5.70 5.20 17 5 -3 3.80 4.10 17 -5 -3 1.70 2.30 -17 5 2 62.69 10.40 17 5 -2 42.10 7.40 17 -5 -2 42.70 5.40 17 5 -1 197.18 20.40 -17 5 1 172.18 18.40 17 -5 -1 168.38 13.70 -17 5 0 122.09 17.20 17 5 0 141.89 13.40 17 -5 0 124.39 13.90 17 5 1 433.96 33.60 -17 5 -1 475.65 35.70 17 -5 1 398.16 34.00 -17 5 -2 1.10 3.90 17 -5 2 2.30 3.40 -17 6 5 38.30 7.30 17 6 -5 33.70 8.20 -17 6 4 38.10 6.70 17 6 -4 30.10 5.40 -17 6 3 23.00 5.90 17 6 -3 6.80 3.90 17 6 -2 95.29 10.00 -17 6 2 96.89 11.40 17 6 -1 7.40 3.70 -17 6 1 3.60 3.90 -17 6 0 578.14 49.99 17 6 0 607.44 44.70 18 0 -10 1.80 3.10 -18 0 10 2.20 2.30 -18 0 10 -0.60 3.00 18 0 -9 0.30 3.20 -18 0 9 2.80 3.50 -18 0 8 22.20 7.20 18 0 -8 12.20 4.40 18 0 -6 7.70 4.90 18 0 -5 6.20 4.60 18 0 -4 139.49 17.30 18 0 -3 3.10 4.60 18 0 -2 16.80 5.90 18 0 -1 -5.30 3.10 18 0 0 381.56 31.90 18 0 1 -0.50 3.50 18 0 3 5.30 4.10 18 0 4 167.28 15.40 18 0 5 0.00 2.50 -18 1 10 172.88 14.90 18 1 -10 161.18 15.90 18 -1 -10 224.58 21.70 -18 -1 10 173.28 14.40 -18 -1 10 158.48 15.00 -18 1 9 312.67 28.20 18 1 -9 430.26 31.80 18 -1 -9 343.77 29.30 -18 -1 9 382.06 28.10 -18 -1 9 350.46 28.60 18 1 -8 374.46 32.00 -18 1 8 371.86 31.40 18 -1 -8 465.65 35.80 18 1 -7 2.30 3.80 18 -1 -7 1.20 4.00 18 1 -6 33.90 12.10 18 -1 -6 30.40 7.70 18 1 -5 27.70 7.10 18 -1 -5 23.90 6.40 18 1 -4 5.10 4.30 18 -1 -4 4.40 4.90 18 1 -3 23.10 6.30 18 -1 -3 24.10 6.80 18 1 -2 13.70 5.80 18 -1 -2 20.30 6.00 18 1 -1 474.65 38.10 18 -1 -1 465.45 38.00 18 1 0 392.46 33.90 18 -1 0 437.76 34.30 18 1 1 286.27 27.40 18 -1 1 232.98 22.00 18 1 2 2.90 4.20 18 -1 2 5.50 5.40 18 1 3 215.98 18.60 18 -1 3 196.68 18.30 18 1 4 299.77 24.40 18 -1 4 300.97 24.50 -18 2 9 112.19 10.60 -18 -2 9 101.09 10.60 -18 -2 9 110.39 10.30 18 2 -8 30.70 6.40 -18 2 8 32.50 8.80 -18 -2 8 21.50 4.20 -18 -2 8 24.30 5.00 18 -2 -8 12.30 4.70 18 2 -7 -0.70 3.50 -18 2 7 6.30 4.30 18 -2 -7 8.20 5.70 -18 -2 7 9.80 3.60 18 2 -6 309.27 26.60 18 -2 -6 303.47 26.80 -18 -2 6 322.17 25.20 18 2 -5 5.70 4.40 18 -2 -5 9.90 5.40 -18 -2 5 11.20 3.70 18 2 -4 6.50 5.60 18 -2 -4 7.80 4.50 18 2 -3 46.50 11.40 -18 2 3 78.19 15.60 18 -2 -3 67.09 9.60 18 2 -2 11.00 7.10 -18 2 2 5.60 6.90 18 -2 -2 13.30 5.40 18 2 -1 1.30 4.00 18 -2 -1 -1.60 3.40 18 2 0 152.48 22.20 18 -2 0 148.19 15.20 18 2 1 174.78 17.10 18 -2 1 184.48 17.10 18 2 2 74.79 9.90 18 -2 2 89.19 10.70 18 2 3 289.77 24.40 18 -2 3 271.47 23.10 18 2 4 195.08 16.10 18 -2 4 181.28 16.00 18 -3 -9 142.19 13.60 -18 -3 9 164.78 12.80 -18 -3 9 152.58 13.80 -18 -3 8 250.97 19.70 -18 -3 8 239.98 19.80 18 -3 -8 235.58 20.50 18 -3 -7 42.20 7.20 -18 -3 7 46.00 5.90 -18 -3 7 44.60 6.80 18 3 -6 187.18 15.90 18 -3 -6 196.28 19.40 -18 -3 6 158.08 14.30 18 3 -5 246.68 22.50 -18 3 5 257.37 23.30 18 -3 -5 232.48 21.40 18 3 -4 371.86 31.60 -18 3 4 362.86 34.60 18 -3 -4 374.96 30.40 -18 3 3 226.88 21.80 18 3 -3 229.98 20.30 18 -3 -3 217.28 20.10 -18 3 2 4.20 5.40 18 3 -2 -1.00 5.90 18 -3 -2 5.70 3.80 18 3 -1 102.19 9.90 -18 3 1 77.69 12.00 18 -3 -1 55.19 9.10 -18 3 0 3.50 5.90 18 3 0 11.80 7.50 18 -3 0 12.10 4.20 18 3 1 37.20 7.60 -18 3 -1 50.19 7.90 18 -3 1 50.59 9.30 18 -3 2 3.80 3.20 18 -3 3 28.20 4.70 18 -4 -8 6.50 2.80 -18 -4 8 9.90 2.60 -18 -4 8 7.30 2.10 -18 -4 7 84.89 8.50 -18 -4 7 114.69 10.10 18 -4 -7 87.69 9.20 18 4 -6 34.50 5.20 -18 4 6 27.90 8.90 18 -4 -6 11.40 4.20 -18 -4 6 13.10 3.50 18 4 -5 566.44 42.00 -18 4 5 537.15 43.30 18 -4 -5 533.55 41.40 18 4 -4 179.88 16.40 -18 4 4 200.08 18.00 18 -4 -4 156.18 15.50 18 4 -3 133.59 14.40 -18 4 3 157.08 24.50 -18 4 2 -1.30 6.20 18 4 -2 4.90 4.20 18 -4 -2 0.30 3.40 18 4 -1 235.18 19.90 -18 4 1 231.58 21.60 18 -4 -1 225.88 19.00 18 4 0 4.40 5.80 -18 4 0 -0.10 4.00 18 -4 0 2.20 2.60 -18 4 -1 18.90 5.80 18 -4 1 22.40 3.90 18 -4 2 24.80 3.50 18 5 -5 32.80 6.90 -18 5 5 27.10 6.60 18 5 -4 79.59 9.40 -18 5 4 100.99 11.20 18 5 -3 43.70 6.80 -18 5 3 54.29 8.60 18 5 -2 248.28 19.90 -18 5 2 222.68 21.00 -18 5 1 496.85 41.10 18 5 -1 555.54 41.20 -18 5 0 7.00 5.60 -19 0 9 -1.40 3.60 -19 0 9 2.70 3.50 19 0 -9 1.20 3.00 -19 0 8 373.76 29.50 19 0 -7 0.10 3.30 19 0 -5 -3.10 3.80 19 0 -4 53.79 11.10 19 0 -3 5.70 4.70 19 0 -2 389.16 32.40 19 0 0 841.52 65.39 19 0 1 3.10 3.40 19 0 2 121.69 12.50 19 0 3 -1.10 2.80 19 1 -9 8.50 4.30 -19 1 9 8.00 3.20 19 -1 -9 7.80 4.80 -19 -1 9 11.50 2.90 -19 -1 9 11.80 3.60 19 1 -8 8.60 3.70 -19 1 8 13.10 4.90 -19 -1 8 14.70 3.80 -19 -1 8 15.70 3.50 19 -1 -8 7.60 4.40 -19 1 7 5.10 3.50 19 1 -7 5.60 3.50 19 -1 -7 7.20 4.40 -19 -1 7 7.10 2.80 19 1 -6 -0.30 3.40 -19 -1 6 1.80 2.40 19 1 -5 578.14 43.10 -19 -1 5 635.64 43.20 19 -1 -5 418.06 43.40 19 1 -4 -0.20 4.70 19 -1 -4 5.30 4.20 19 -1 -3 180.58 17.60 19 -1 -2 402.66 32.90 19 1 -1 40.10 8.90 19 -1 -1 43.90 9.10 19 1 0 3.00 4.10 19 -1 0 2.20 4.00 19 1 1 310.97 26.30 19 -1 1 329.07 26.50 19 1 2 386.86 31.80 19 -1 2 426.56 32.20 19 1 3 187.48 15.90 19 -1 3 174.08 15.70 -19 2 8 139.79 12.70 -19 -2 8 117.99 10.00 19 -2 -8 107.99 11.60 -19 -2 8 102.49 10.80 19 2 -7 56.69 8.40 -19 2 7 84.69 8.40 19 -2 -7 80.09 10.30 -19 -2 7 68.59 7.30 -19 -2 7 91.19 10.10 19 2 -6 100.39 10.90 -19 2 6 113.49 12.50 -19 -2 6 103.99 8.90 19 -2 -6 84.59 11.60 19 2 -5 63.89 9.30 19 -2 -5 64.59 9.70 19 2 -4 336.17 27.70 19 2 -3 -1.90 3.60 19 -2 -3 1.00 4.20 19 2 -2 2.80 3.90 19 -2 -2 -0.80 4.90 19 2 -1 249.28 22.20 19 -2 -1 269.87 23.20 19 2 0 101.19 10.70 19 -2 0 66.99 15.20 19 2 1 112.19 11.60 19 -2 1 105.99 11.30 19 2 2 565.44 42.20 19 -2 2 548.15 42.10 19 2 3 24.30 4.50 19 -2 3 32.00 5.80 19 -3 -7 203.98 16.60 -19 -3 7 180.38 15.80 19 -3 -6 207.18 18.00 19 -3 -5 209.68 18.30 19 -3 -4 3.50 3.40 19 -3 -3 31.90 6.30 19 -3 -2 34.50 6.40 19 -3 -1 4.80 3.20 19 -3 0 0.20 2.80 19 -3 1 2.60 2.80 19 -3 2 2.90 3.10 -19 -4 6 15.30 2.70 19 -4 -6 13.90 3.30 -19 -4 5 180.28 15.50 19 -4 -5 184.68 15.50 19 -4 -4 2.30 2.40 19 -4 -3 48.60 6.30 19 -4 -2 6.40 2.80 19 -4 -1 -1.10 2.70 19 -4 0 53.39 5.30 -20 0 7 -2.70 2.40 20 0 -7 4.50 4.60 -20 0 7 -1.10 1.90 20 0 -6 25.80 4.80 20 0 -5 -2.10 3.00 20 0 -4 259.47 22.30 20 0 -3 1.50 3.30 20 0 -2 26.90 5.60 20 0 -1 4.30 3.80 20 0 0 252.37 21.30 20 0 1 0.50 3.00 -20 1 7 580.64 43.30 20 1 -7 553.04 43.70 -20 -1 7 590.84 43.50 20 -1 -7 594.34 44.20 20 1 -6 13.60 4.00 -20 1 6 26.50 4.90 20 -1 -6 21.50 5.30 20 1 -5 32.10 6.10 20 -1 -5 27.90 5.40 20 1 -4 -0.30 3.00 20 -1 -4 0.90 2.80 20 1 -3 75.79 9.90 20 -1 -3 85.49 11.10 20 1 -2 203.18 17.80 20 -1 -2 194.58 17.80 20 1 -1 211.98 19.00 20 -1 -1 232.28 19.50 20 1 0 36.90 9.90 20 -1 0 26.40 5.10 20 1 1 201.88 17.30 20 -1 1 203.08 17.30 20 -2 -7 43.10 6.90 -20 2 6 161.48 15.60 20 -2 -6 210.98 16.60 20 2 -5 46.50 7.70 -20 2 5 42.30 6.60 20 -2 -5 43.00 6.30 20 2 -4 1.00 3.50 20 -2 -4 1.10 2.90 20 2 -3 46.40 7.20 20 -2 -3 32.80 6.60 20 2 -2 164.48 14.10 20 -2 -2 138.19 13.80 20 2 -1 204.58 17.40 20 -2 -1 202.68 17.50 20 2 0 53.79 8.20 20 -2 0 32.20 5.80 20 -2 1 33.70 6.60 20 -3 -5 141.79 12.60 20 -3 -4 2.50 2.50 20 -3 -3 -0.10 2.40 20 -3 -2 0.60 2.40 20 -3 -1 99.49 10.50 21 0 -5 -0.10 2.60 21 0 -4 2.20 3.00 21 0 -3 0.30 2.70 21 0 -2 378.76 29.60 21 1 -4 198.08 16.70 21 1 -3 129.89 12.60 21 -1 -3 159.58 15.70 21 1 -2 137.49 11.50 21 -1 -2 92.89 13.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 9800 _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 S001 S 0.37446(2) 0.68333(5) 0.37970(3) 0.02612(14) Uani 1 1 d . . . . . P002 P 0.21353(2) 0.52782(5) 0.31694(4) 0.02371(14) Uani 1 1 d . . . . . O003 O 0.52930(7) 0.81334(15) 0.46545(10) 0.0295(3) Uani 1 1 d . . . . . O004 O 0.21623(8) 0.59402(16) 0.20639(11) 0.0339(3) Uani 1 1 d . . . . . O005 O 0.55574(8) 0.69694(17) 0.63321(11) 0.0366(3) Uani 1 1 d . . . . . N006 N 0.32288(8) 0.50881(18) 0.51725(12) 0.0264(3) Uani 1 1 d . . . . . C007 C 0.20542(10) 0.3219(2) 0.31747(15) 0.0266(4) Uani 1 1 d . . . . . C008 C 0.30421(10) 0.5675(2) 0.41622(14) 0.0242(4) Uani 1 1 d . . . . . C009 C 0.39645(10) 0.5562(2) 0.57186(14) 0.0253(4) Uani 1 1 d . . . . . C00A C 0.43339(10) 0.6518(2) 0.50918(14) 0.0250(4) Uani 1 1 d . . . . . C00B C 0.51221(10) 0.7208(2) 0.54428(14) 0.0258(4) Uani 1 1 d . . . . . C00C C 0.13518(10) 0.6003(2) 0.37762(15) 0.0266(4) Uani 1 1 d . . . . . C00D C 0.18244(11) 0.2439(2) 0.40459(16) 0.0310(4) Uani 1 1 d . . . . . H00D H 0.168486 0.299903 0.464074 0.037 Uiso 1 1 calc R U . . . C00E C 0.14660(11) 0.6814(2) 0.47763(16) 0.0322(4) Uani 1 1 d . . . . . H00E H 0.198368 0.697031 0.520341 0.039 Uiso 1 1 calc R U . . . C00F C 0.60739(10) 0.8850(2) 0.49363(16) 0.0325(4) Uani 1 1 d . . . . . H00A H 0.648655 0.805169 0.512419 0.039 Uiso 1 1 calc R U . . . H00B H 0.611086 0.953807 0.558888 0.039 Uiso 1 1 calc R U . . . C00G C 0.22608(11) 0.2391(2) 0.23100(16) 0.0318(4) Uani 1 1 d . . . . . H00G H 0.242670 0.291526 0.171996 0.038 Uiso 1 1 calc R U . . . C00H C 0.42791(12) 0.5002(2) 0.68774(15) 0.0343(4) Uani 1 1 d . . . . . H00C H 0.385571 0.450709 0.716411 0.051 Uiso 1 1 calc R U . . . H00F H 0.448693 0.587202 0.735811 0.051 Uiso 1 1 calc R U . . . H00H H 0.470145 0.425814 0.687171 0.051 Uiso 1 1 calc R U . . . C00I C 0.05884(11) 0.5792(3) 0.31565(18) 0.0422(5) Uani 1 1 d . . . . . H00I H 0.050293 0.522872 0.247704 0.051 Uiso 1 1 calc R U . . . C00J C 0.08271(13) 0.7394(3) 0.51502(19) 0.0437(5) Uani 1 1 d . . . . . H00J H 0.090555 0.793382 0.583913 0.052 Uiso 1 1 calc R U . . . C00K C 0.61832(11) 0.9748(2) 0.39398(16) 0.0344(4) Uani 1 1 d . . . . . H00K H 0.614675 0.905570 0.330014 0.052 Uiso 1 1 calc R U . . . H00L H 0.670164 1.024195 0.410303 0.052 Uiso 1 1 calc R U . . . H00M H 0.577287 1.053629 0.376319 0.052 Uiso 1 1 calc R U . . . C00L C 0.19959(12) 0.0040(2) 0.3175(2) 0.0409(5) Uani 1 1 d . . . . . H00N H 0.197338 -0.105107 0.317233 0.049 Uiso 1 1 calc R U . . . C00M C 0.22248(12) 0.0802(2) 0.23087(19) 0.0400(5) Uani 1 1 d . . . . . H00O H 0.235770 0.023597 0.171164 0.048 Uiso 1 1 calc R U . . . C00N C 0.17989(12) 0.0853(2) 0.40462(19) 0.0389(5) Uani 1 1 d . . . . . H00P H 0.164652 0.032173 0.464385 0.047 Uiso 1 1 calc R U . . . C00O C -0.00446(13) 0.6399(3) 0.3529(2) 0.0564(7) Uani 1 1 d . . . . . H00Q H -0.056341 0.627104 0.309812 0.068 Uiso 1 1 calc R U . . . C00P C 0.00773(13) 0.7188(3) 0.4523(2) 0.0533(6) Uani 1 1 d . . . . . H00R H -0.035962 0.759558 0.477942 0.064 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 S001 0.0184(2) 0.0322(3) 0.0254(2) 0.00342(16) -0.00064(17) -0.00432(16) P002 0.0159(2) 0.0305(3) 0.0227(2) 0.00269(16) -0.00044(17) -0.00134(16) O003 0.0175(6) 0.0379(7) 0.0296(7) 0.0014(5) -0.0027(5) -0.0072(5) O004 0.0274(7) 0.0442(8) 0.0285(7) 0.0098(6) 0.0026(5) 0.0001(6) O005 0.0259(7) 0.0484(8) 0.0305(7) 0.0028(6) -0.0050(6) -0.0085(6) N006 0.0186(7) 0.0328(8) 0.0267(8) 0.0010(6) 0.0021(6) -0.0008(6) C007 0.0158(8) 0.0344(10) 0.0266(9) -0.0010(7) -0.0023(7) -0.0020(7) C008 0.0164(8) 0.0292(9) 0.0260(9) 0.0007(7) 0.0023(6) -0.0012(7) C009 0.0192(8) 0.0306(9) 0.0250(9) -0.0031(7) 0.0020(7) 0.0015(7) C00A 0.0196(9) 0.0298(9) 0.0239(9) -0.0023(7) 0.0008(7) 0.0014(7) C00B 0.0208(9) 0.0282(9) 0.0270(9) -0.0036(7) 0.0015(7) -0.0005(7) C00C 0.0174(8) 0.0297(9) 0.0311(9) 0.0046(7) 0.0012(7) 0.0008(7) C00D 0.0273(10) 0.0349(10) 0.0305(9) 0.0002(7) 0.0055(7) -0.0025(8) C00E 0.0220(9) 0.0383(11) 0.0345(10) -0.0015(8) 0.0021(7) -0.0006(7) C00F 0.0172(9) 0.0387(10) 0.0371(10) 0.0001(8) -0.0039(7) -0.0090(8) C00G 0.0204(9) 0.0443(11) 0.0302(9) -0.0057(8) 0.0040(7) -0.0051(8) C00H 0.0285(10) 0.0472(11) 0.0249(10) 0.0038(8) 0.0007(8) -0.0011(8) C00I 0.0211(10) 0.0589(14) 0.0433(12) -0.0130(10) -0.0008(8) -0.0004(9) C00J 0.0351(12) 0.0507(13) 0.0465(12) -0.0119(10) 0.0113(9) 0.0014(10) C00K 0.0254(10) 0.0416(11) 0.0353(11) -0.0013(8) 0.0046(8) -0.0053(8) C00L 0.0296(11) 0.0298(10) 0.0599(14) -0.0023(9) 0.0015(9) 0.0009(8) C00M 0.0259(10) 0.0422(12) 0.0507(13) -0.0159(9) 0.0057(9) 0.0002(8) C00N 0.0353(11) 0.0359(11) 0.0443(12) 0.0067(9) 0.0056(9) -0.0036(9) C00O 0.0174(10) 0.0794(18) 0.0685(17) -0.0164(14) 0.0004(10) 0.0006(11) C00P 0.0269(12) 0.0693(17) 0.0665(16) -0.0110(13) 0.0161(11) 0.0053(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 C008 S001 C00A 89.05(8) . . ? O004 P002 C007 114.12(8) . . ? O004 P002 C008 110.39(8) . . ? O004 P002 C00C 114.52(8) . . ? C007 P002 C008 104.24(8) . . ? C007 P002 C00C 106.34(8) . . ? C00C P002 C008 106.47(8) . . ? C00B O003 C00F 114.97(14) . . ? C008 N006 C009 111.09(15) . . ? C00D C007 P002 121.61(14) . . ? C00G C007 P002 118.75(14) . . ? C00G C007 C00D 119.58(18) . . ? S001 C008 P002 120.29(10) . . ? N006 C008 S001 115.28(13) . . ? N006 C008 P002 124.39(13) . . ? N006 C009 C00A 113.89(15) . . ? N006 C009 C00H 118.72(16) . . ? C00A C009 C00H 127.38(16) . . ? C009 C00A S001 110.69(13) . . ? C009 C00A C00B 126.65(16) . . ? C00B C00A S001 122.66(13) . . ? O003 C00B C00A 111.69(15) . . ? O005 C00B O003 124.24(16) . . ? O005 C00B C00A 124.06(17) . . ? C00E C00C P002 124.25(14) . . ? C00E C00C C00I 119.21(17) . . ? C00I C00C P002 116.45(15) . . ? C007 C00D H00D 119.9 . . ? C00N C00D C007 120.12(18) . . ? C00N C00D H00D 119.9 . . ? C00C C00E H00E 119.9 . . ? C00J C00E C00C 120.14(18) . . ? C00J C00E H00E 119.9 . . ? O003 C00F H00A 110.2 . . ? O003 C00F H00B 110.2 . . ? O003 C00F C00K 107.56(15) . . ? H00A C00F H00B 108.5 . . ? C00K C00F H00A 110.2 . . ? C00K C00F H00B 110.2 . . ? C007 C00G H00G 120.0 . . ? C00M C00G C007 119.99(18) . . ? C00M C00G H00G 120.0 . . ? C009 C00H H00C 109.5 . . ? C009 C00H H00F 109.5 . . ? C009 C00H H00H 109.5 . . ? H00C C00H H00F 109.5 . . ? H00C C00H H00H 109.5 . . ? H00F C00H H00H 109.5 . . ? C00C C00I H00I 119.9 . . ? C00O C00I C00C 120.1(2) . . ? C00O C00I H00I 119.9 . . ? C00E C00J H00J 120.0 . . ? C00P C00J C00E 119.9(2) . . ? C00P C00J H00J 120.0 . . ? C00F C00K H00K 109.5 . . ? C00F C00K H00L 109.5 . . ? C00F C00K H00M 109.5 . . ? H00K C00K H00L 109.5 . . ? H00K C00K H00M 109.5 . . ? H00L C00K H00M 109.5 . . ? C00M C00L H00N 119.8 . . ? C00M C00L C00N 120.45(19) . . ? C00N C00L H00N 119.8 . . ? C00G C00M H00O 120.0 . . ? C00L C00M C00G 119.98(19) . . ? C00L C00M H00O 120.0 . . ? C00D C00N C00L 119.87(19) . . ? C00D C00N H00P 120.1 . . ? C00L C00N H00P 120.1 . . ? C00I C00O H00Q 120.0 . . ? C00P C00O C00I 120.0(2) . . ? C00P C00O H00Q 120.0 . . ? C00J C00P H00R 119.7 . . ? C00O C00P C00J 120.6(2) . . ? C00O C00P H00R 119.7 . . ? 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 S001 C008 1.7145(17) . ? S001 C00A 1.7180(17) . ? P002 O004 1.4815(13) . ? P002 C007 1.7976(19) . ? P002 C008 1.8084(17) . ? P002 C00C 1.7992(18) . ? O003 C00B 1.339(2) . ? O003 C00F 1.467(2) . ? O005 C00B 1.205(2) . ? N006 C008 1.314(2) . ? N006 C009 1.375(2) . ? C007 C00D 1.393(3) . ? C007 C00G 1.390(3) . ? C009 C00A 1.380(3) . ? C009 C00H 1.491(2) . ? C00A C00B 1.474(2) . ? C00C C00E 1.391(3) . ? C00C C00I 1.394(3) . ? C00D H00D 0.9500 . ? C00D C00N 1.381(3) . ? C00E H00E 0.9500 . ? C00E C00J 1.384(3) . ? C00F H00A 0.9900 . ? C00F H00B 0.9900 . ? C00F C00K 1.495(3) . ? C00G H00G 0.9500 . ? C00G C00M 1.384(3) . ? C00H H00C 0.9800 . ? C00H H00F 0.9800 . ? C00H H00H 0.9800 . ? C00I H00I 0.9500 . ? C00I C00O 1.383(3) . ? C00J H00J 0.9500 . ? C00J C00P 1.377(3) . ? C00K H00K 0.9800 . ? C00K H00L 0.9800 . ? C00K H00M 0.9800 . ? C00L H00N 0.9500 . ? C00L C00M 1.379(3) . ? C00L C00N 1.384(3) . ? C00M H00O 0.9500 . ? C00N H00P 0.9500 . ? C00O H00Q 0.9500 . ? C00O C00P 1.375(3) . ? C00P H00R 0.9500 . ? 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 S001 C00A C00B O003 2.5(2) . . . . ? S001 C00A C00B O005 -177.64(15) . . . . ? P002 C007 C00D C00N -177.36(15) . . . . ? P002 C007 C00G C00M 178.23(14) . . . . ? P002 C00C C00E C00J 176.77(17) . . . . ? P002 C00C C00I C00O -175.9(2) . . . . ? O004 P002 C007 C00D -163.55(14) . . . . ? O004 P002 C007 C00G 19.37(17) . . . . ? O004 P002 C008 S001 5.77(14) . . . . ? O004 P002 C008 N006 -171.84(15) . . . . ? O004 P002 C00C C00E -117.56(16) . . . . ? O004 P002 C00C C00I 58.97(18) . . . . ? N006 C009 C00A S001 0.3(2) . . . . ? N006 C009 C00A C00B -179.84(16) . . . . ? C007 P002 C008 S001 128.73(11) . . . . ? C007 P002 C008 N006 -48.88(17) . . . . ? C007 P002 C00C C00E 115.44(16) . . . . ? C007 P002 C00C C00I -68.02(17) . . . . ? C007 C00D C00N C00L -0.5(3) . . . . ? C007 C00G C00M C00L -1.0(3) . . . . ? C008 S001 C00A C009 -0.09(14) . . . . ? C008 S001 C00A C00B -179.93(15) . . . . ? C008 P002 C007 C00D 75.96(16) . . . . ? C008 P002 C007 C00G -101.12(15) . . . . ? C008 P002 C00C C00E 4.72(18) . . . . ? C008 P002 C00C C00I -178.75(16) . . . . ? C008 N006 C009 C00A -0.5(2) . . . . ? C008 N006 C009 C00H -179.63(16) . . . . ? C009 N006 C008 S001 0.4(2) . . . . ? C009 N006 C008 P002 178.10(13) . . . . ? C009 C00A C00B O003 -177.27(17) . . . . ? C009 C00A C00B O005 2.5(3) . . . . ? C00A S001 C008 P002 -177.99(12) . . . . ? C00A S001 C008 N006 -0.17(15) . . . . ? C00B O003 C00F C00K 176.23(15) . . . . ? C00C P002 C007 C00D -36.32(17) . . . . ? C00C P002 C007 C00G 146.59(14) . . . . ? C00C P002 C008 S001 -119.08(11) . . . . ? C00C P002 C008 N006 63.31(17) . . . . ? C00C C00E C00J C00P -1.0(3) . . . . ? C00C C00I C00O C00P -1.3(4) . . . . ? C00D C007 C00G C00M 1.1(3) . . . . ? C00E C00C C00I C00O 0.8(3) . . . . ? C00E C00J C00P C00O 0.5(4) . . . . ? C00F O003 C00B O005 0.9(3) . . . . ? C00F O003 C00B C00A -179.24(15) . . . . ? C00G C007 C00D C00N -0.3(3) . . . . ? C00H C009 C00A S001 179.42(16) . . . . ? C00H C009 C00A C00B -0.7(3) . . . . ? C00I C00C C00E C00J 0.3(3) . . . . ? C00I C00O C00P C00J 0.6(4) . . . . ? C00M C00L C00N C00D 0.6(3) . . . . ? C00N C00L C00M C00G 0.2(3) . . . . ?