#------------------------------------------------------------------------------ #$Date: 2025-01-10 01:49:26 +0200 (Fri, 10 Jan 2025) $ #$Revision: 297252 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573676.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_1573676 _journal_paper_doi 10.1039/D4DT03378G _chemical_formula_sum 'C10 H20 B9 N O S' _chemical_formula_weight 299.62 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2024-10-23 deposited with the CCDC. 2025-01-09 downloaded from the CCDC. ; _cell_angle_alpha 69.599(3) _cell_angle_beta 87.608(5) _cell_angle_gamma 88.140(3) _cell_formula_units_Z 2 _cell_length_a 7.0558(8) _cell_length_b 10.3528(11) _cell_length_c 11.3035(18) _cell_measurement_reflns_used 3297 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.52 _cell_measurement_theta_min 3.42 _cell_volume 773.08(17) _computing_cell_refinement 'BRUKER APEX2' _computing_data_collection 'BRUKER APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Ortep for Windows (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT-2018/2 (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'Bruker Kappa APEXII CCD' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0850 _diffrn_reflns_av_unetI/netI 0.1158 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 31780 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.416 _diffrn_reflns_theta_min 1.923 _exptl_absorpt_coefficient_mu 0.199 _exptl_absorpt_correction_T_max 0.976563 _exptl_absorpt_correction_T_min 0.685159 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Sheldrick, G.M. SADABS: Program for absorption correction using area detector data. University of G\"ottingen, Germany, 1996. ; _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.287 _exptl_crystal_description Plate _exptl_crystal_F_000 312 _exptl_crystal_size_max 0.420 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.508 _refine_diff_density_min -0.390 _refine_diff_density_rms 0.078 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.994 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 231 _refine_ls_number_reflns 27371 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.994 _refine_ls_R_factor_all 0.1230 _refine_ls_R_factor_gt 0.0638 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0697P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1391 _refine_ls_wR_factor_ref 0.1648 _reflns_Friedel_coverage 0.000 _reflns_number_gt 16536 _reflns_number_total 27371 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt03378g2.cif _cod_data_source_block nidoBTSB4 _cod_database_code 1573676 _shelx_shelxl_version_number 2019/3 _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_min 0.921 _shelx_estimated_absorpt_t_max 0.992 _shelx_res_file ; TITL sp18pcb1n_a.res in P-1 shelx.res created by SHELXL-2019/3 at 10:28:37 on 18-Oct-2024 CELL 0.71073 7.0558 10.3528 11.3035 69.599 87.608 88.140 ZERR 2.00 0.0008 0.0011 0.0018 0.003 0.005 0.003 LATT 1 SFAC C H B N S O UNIT 20 40 18 2 2 2 MERG 0 HTAB N1 O1S FMAP 2 PLAN 20 SIZE 0.040 0.200 0.420 ACTA L.S. 20 TEMP -173.00 WGHT 0.069700 BASF 0.40769 FVAR 1.05278 0.54514 MOLE 1 S1 5 0.207258 0.729040 0.447983 11.00000 0.02474 0.01887 = 0.01735 -0.00350 -0.00168 -0.00001 N1 4 0.251320 0.806844 0.632735 11.00000 0.01219 0.01655 = 0.01818 -0.00438 -0.00100 -0.00145 B3 3 0.302708 0.419611 0.941248 11.00000 0.01902 0.02310 = 0.02237 -0.00777 0.00443 -0.00519 AFIX 153 H3 2 0.300605 0.460023 1.021214 11.00000 -1.20000 AFIX 0 B4 3 0.073409 0.369177 0.908225 11.00000 0.01370 0.02298 = 0.02611 -0.00626 0.00110 -0.00555 AFIX 153 H4 2 -0.046613 0.339075 0.979892 11.00000 -1.20000 AFIX 0 B5 3 0.036358 0.468788 0.746667 11.00000 0.01211 0.01907 = 0.02151 -0.00205 0.00011 -0.00450 AFIX 153 H5 2 -0.108531 0.507484 0.712327 11.00000 -1.20000 AFIX 0 B6 3 0.436249 0.461171 0.689430 11.00000 0.01003 0.01830 = 0.02333 -0.00679 -0.00131 0.00183 AFIX 153 H6 2 0.554656 0.495829 0.617013 11.00000 -1.20000 AFIX 0 B7 3 0.480254 0.359823 0.850528 11.00000 0.01459 0.01554 = 0.02495 -0.00300 -0.00195 -0.00076 AFIX 153 H7 2 0.626703 0.323714 0.883200 11.00000 -1.20000 AFIX 0 B8 3 0.276040 0.263693 0.914930 11.00000 0.01072 0.02176 = 0.01919 -0.00409 -0.00049 -0.00110 AFIX 153 H8 2 0.289231 0.162282 0.993855 11.00000 -1.20000 AFIX 0 B9 3 0.109371 0.295155 0.789807 11.00000 0.01149 0.01962 = 0.02034 -0.00287 -0.00047 -0.00526 AFIX 153 H9 2 0.012589 0.214074 0.784025 11.00000 -1.20000 AFIX 0 B10 3 0.209806 0.416287 0.652811 11.00000 0.01702 0.01641 = 0.01997 -0.00564 -0.00192 -0.00144 AFIX 153 H10 2 0.178716 0.418210 0.555846 11.00000 -1.20000 AFIX 0 B11 3 0.358512 0.290249 0.753912 11.00000 0.01360 0.02059 = 0.01972 -0.00579 -0.00101 0.00049 AFIX 153 H11 2 0.425286 0.206183 0.724327 11.00000 -1.20000 AFIX 0 C1 1 0.241061 0.555776 0.697766 11.00000 0.00867 0.01828 = 0.01594 -0.00226 -0.00293 0.00012 PART 1 C2 1 0.379551 0.523747 0.809824 10.50000 0.02364 0.02958 = 0.03211 -0.01371 -0.00656 -0.00412 PART 2 C2A 1 0.171749 0.531047 0.834493 10.50000 0.00588 0.01427 = 0.01709 -0.00684 0.00501 -0.00486 PART 0 C3 1 0.234318 0.694329 0.605753 11.00000 0.00417 0.01802 = 0.01756 -0.00480 0.00032 -0.00034 C4 1 0.246256 0.929560 0.529620 11.00000 0.00663 0.01581 = 0.02136 -0.00258 -0.00040 0.00065 C5 1 0.223074 0.905020 0.417732 11.00000 0.00945 0.01711 = 0.02407 -0.00541 0.00093 -0.00036 C6 1 0.216638 1.013140 0.303728 11.00000 0.02248 0.02251 = 0.02038 -0.00109 0.00057 0.00017 AFIX 43 H6A 2 0.202089 0.996925 0.226927 11.00000 -1.20000 AFIX 0 C7 1 0.231927 1.144991 0.304739 11.00000 0.01779 0.02315 = 0.02460 0.00318 0.00386 0.00021 AFIX 43 H7A 2 0.226132 1.220699 0.227468 11.00000 -1.20000 AFIX 0 C8 1 0.255758 1.169802 0.416858 11.00000 0.01344 0.01767 = 0.03229 -0.00448 0.00183 -0.00121 AFIX 43 H8A 2 0.267172 1.261787 0.414688 11.00000 -1.20000 AFIX 0 C9 1 0.262923 1.062233 0.530808 11.00000 0.01473 0.01906 = 0.02545 -0.00701 -0.00056 -0.00061 AFIX 43 H9A 2 0.278733 1.078475 0.607470 11.00000 -1.20000 AFIX 0 PART 1 H2 2 0.471881 0.595083 0.801889 10.50000 -1.20000 H1P 2 0.082995 0.493496 0.852317 10.50000 -1.20000 PART 2 H2A 2 0.122020 0.605325 0.848664 10.50000 -1.20000 H1A 2 0.484362 0.438233 0.844701 10.50000 -1.20000 PART 0 H1N 2 0.269358 0.807793 0.710529 11.00000 0.05023 MOLE 2 O1S 6 0.328084 0.810954 0.861911 11.00000 0.03557 0.02409 = 0.02317 -0.00925 -0.00420 0.00397 C1S 1 0.269018 0.918644 0.907469 11.00000 0.04676 0.02281 = 0.03016 -0.00710 -0.00086 -0.00022 AFIX 137 H1S1 2 0.180815 0.882070 0.980085 11.00000 -1.50000 H1S2 2 0.205605 0.992350 0.840369 11.00000 -1.50000 H1S3 2 0.380047 0.955510 0.933258 11.00000 -1.50000 AFIX 0 H1S 2 0.372304 0.747927 0.914479 11.00000 0.09888 HKLF 5 REM sp18pcb1n_a.res in P-1 REM wR2 = 0.1648, GooF = S = 0.994, Restrained GooF = 0.994 for all data REM R1 = 0.0638 for 16538 Fo > 4sig(Fo) and 0.1230 for all 27371 data REM 231 parameters refined using 0 restraints END WGHT 0.0697 0.0000 REM Highest difference peak 0.508, deepest hole -0.390, 1-sigma level 0.078 Q1 1 0.2280 0.8319 0.4177 11.00000 0.05 0.51 Q2 1 0.3462 0.3978 1.0400 11.00000 0.05 0.43 Q3 1 0.2518 0.6146 0.6409 11.00000 0.05 0.42 Q4 1 0.1579 0.6934 0.5971 11.00000 0.05 0.37 Q5 1 0.2951 0.5407 0.7266 11.00000 0.05 0.34 Q6 1 0.2829 0.8047 0.6804 11.00000 0.05 0.29 Q7 1 0.3274 1.0748 0.5507 11.00000 0.05 0.29 Q8 1 0.2933 0.9061 0.4344 11.00000 0.05 0.29 Q9 1 0.2718 0.2241 0.9940 11.00000 0.05 0.29 Q10 1 0.2007 0.4943 0.6715 11.00000 0.05 0.28 Q11 1 0.5575 0.8418 0.8822 11.00000 0.05 0.27 Q12 1 0.3568 0.2247 0.7238 11.00000 0.05 0.26 Q13 1 0.1339 1.3033 0.4583 11.00000 0.05 0.26 Q14 1 0.2677 0.8818 0.5878 11.00000 0.05 0.26 Q15 1 -0.0587 0.5358 0.6688 11.00000 0.05 0.26 Q16 1 0.3042 0.7137 0.5814 11.00000 0.05 0.26 Q17 1 0.1656 0.1789 1.0430 11.00000 0.05 0.25 Q18 1 0.1999 0.4779 0.5635 11.00000 0.05 0.25 Q19 1 0.0476 0.3266 0.6257 11.00000 0.05 0.25 Q20 1 0.2775 0.9012 0.9379 11.00000 0.05 0.25 ; _shelx_res_checksum 38965 _shelx_hkl_file ; -1 0 0 1.15543 2.19039 2 -1 0 0 6.59145 2.42401 2 -1 0 0 0.31874 1.48869 2 -1 0 0 6.98261 2.50805 2 -1 0 0 4.99937 2.00089 2 -1 0 0 8.45025 3.22269 2 -1 0 0 2.32717 2.42566 2 -1 0 0 4.40413 2.38085 1 -1 0 0 6.48995 2.37564 1 -1 0 0 8.79356 3.14120 1 -1 0 0 8.95555 2.93820 1 -1 0 0 8.87296 2.76749 1 -1 0 0 6.24287 2.45327 1 1 0 0 7.15292 2.89099 2 1 0 0 2.74797 2.35505 2 1 0 0 7.77880 2.36796 2 1 0 0 6.23951 2.98645 2 1 0 0 5.01817 2.59294 2 1 0 0 8.10730 2.28387 2 1 0 0 3.61224 2.09076 2 1 0 0 6.05787 2.12187 2 1 0 0 10.6863 2.81884 1 1 0 0 8.44765 2.73375 1 1 0 0 7.82634 2.62672 1 1 0 0 7.99616 2.65612 1 1 0 0 7.94439 3.16940 1 1 0 0 6.96336 2.71938 1 1 0 0 7.78707 2.41202 1 1 0 0 6.34510 2.14176 1 -2 0 0 6383.92 140.144 2 -2 0 0 6503.89 156.440 2 -2 0 0 6490.50 157.267 2 -2 0 0 6406.84 153.067 2 -2 0 0 6390.12 153.659 2 -2 0 0 6520.04 155.774 2 -2 0 0 6400.96 141.297 2 -2 0 0 6280.46 156.872 2 -2 0 0 9999.99 235.987 1 -2 0 0 9881.78 239.164 1 -2 0 0 9687.07 230.375 1 -2 0 0 9571.74 230.317 1 -2 0 0 9395.02 235.180 1 -2 0 0 9781.47 211.741 1 -2 0 0 9682.68 212.172 1 2 0 0 9874.19 231.187 1 2 0 0 9867.31 236.033 1 2 0 0 9985.62 238.044 1 2 0 0 9828.54 212.224 1 2 0 0 9932.02 235.466 1 2 0 0 9699.06 231.017 1 2 0 0 9977.99 240.053 1 2 0 0 6359.12 155.323 2 2 0 0 6372.36 152.663 2 2 0 0 6392.86 156.192 2 2 0 0 6351.35 154.012 2 2 0 0 6204.41 157.596 2 2 0 0 6462.14 159.461 2 2 0 0 6464.60 141.892 2 -3 0 0 67.3172 9.88612 2 -3 0 0 61.1624 8.78957 2 -3 0 0 51.5548 8.69410 2 -3 0 0 52.8780 7.56748 2 -3 0 0 83.4060 10.4704 1 -3 0 0 76.8185 8.90543 1 -3 0 0 83.7620 10.4179 1 -3 0 0 72.2570 8.57574 1 3 0 0 63.8046 11.0271 1 3 0 0 72.7903 9.80741 1 3 0 0 71.8903 12.8100 1 3 0 0 73.1413 9.43005 1 3 0 0 93.9531 11.4734 1 3 0 0 77.7481 10.9772 1 3 0 0 58.1710 10.6623 2 3 0 0 65.5545 10.7659 2 3 0 0 46.3793 8.78808 2 3 0 0 45.1092 10.6634 2 3 0 0 49.7931 7.82536 2 3 0 0 45.3129 9.57010 2 -4 0 0 1231.14 42.3373 2 -4 0 0 1199.68 41.4973 2 -4 0 0 1233.08 41.5220 2 -4 0 0 1196.34 36.6769 2 -4 0 0 1761.12 56.3503 1 -4 0 0 1788.33 49.8123 1 -4 0 0 1823.86 54.3056 1 -4 0 0 1786.92 56.5588 1 4 0 0 1216.65 44.5512 2 4 0 0 1217.03 44.2661 2 4 0 0 1287.79 41.0990 2 4 0 0 1240.05 43.6983 2 4 0 0 1265.64 42.0393 2 4 0 0 1856.95 52.3126 1 4 0 0 1799.61 56.1642 1 4 0 0 1785.76 55.9372 1 4 0 0 1859.07 60.5174 1 4 0 0 1816.79 55.7830 1 -5 0 0 95.4912 15.0724 2 -5 0 0 102.311 15.1147 2 -5 0 0 92.6335 14.6328 2 -5 0 0 83.1954 11.6145 2 -5 0 0 95.9548 14.5569 2 -5 0 0 135.808 14.6183 1 -5 0 0 148.394 16.1218 1 -5 0 0 116.020 15.2473 1 -5 0 0 118.650 14.4973 1 -5 0 0 123.764 15.1194 1 5 0 0 115.645 21.0279 2 5 0 0 105.635 18.8081 2 5 0 0 96.1602 17.7908 2 5 0 0 87.0166 12.2189 2 5 0 0 96.1145 16.6297 2 5 0 0 126.671 16.1759 1 5 0 0 123.262 15.1610 1 5 0 0 132.539 18.5400 1 5 0 0 142.162 23.8730 1 5 0 0 128.960 15.9474 1 -6 0 0 311.238 21.5357 1 -6 0 0 306.238 26.4418 1 -6 0 0 333.991 23.5228 1 -6 0 0 243.212 19.6322 2 -6 0 0 299.919 28.7947 2 -6 0 0 249.013 24.9593 2 6 0 0 227.313 27.7031 2 6 0 0 361.078 35.3757 2 6 0 0 274.267 27.9675 2 6 0 0 303.996 33.0310 1 6 0 0 316.532 31.9124 1 6 0 0 334.809 26.8128 1 -7 0 0 159.372 19.5834 2 -7 0 0 172.602 24.9848 2 -7 0 0 201.984 22.7310 1 -7 0 0 216.771 21.6237 1 7 0 0 260.284 30.8170 1 7 0 0 206.753 23.5954 1 7 0 0 155.767 24.7704 2 7 0 0 200.601 31.8620 2 -8 -1 -1 -23.685 36.3566 -2 -8 0 0 -23.685 36.3566 1 -8 0 0 36.2041 16.1491 2 -8 0 0 43.1480 15.7382 1 8 1 1 69.2685 51.1968 -2 8 0 0 69.2685 51.1968 1 8 0 0 23.8464 16.7648 1 8 0 0 12.3294 19.4239 2 8 2 1 96.4476 52.9856 -2 8 -1 0 96.4476 52.9856 1 8 -1 0 172.386 28.5814 2 8 -1 0 123.878 22.8115 1 -8 1 0 107.300 21.4753 2 -8 -2 -1 102.415 34.4232 -2 -8 1 0 102.415 34.4232 1 -8 1 0 130.855 18.0962 1 7 -1 0 -14.392 12.5643 1 7 -1 0 2.66519 18.8381 1 7 -1 0 2.41940 18.5671 2 7 -1 0 -19.850 14.4304 2 -7 1 0 0.13803 14.6518 2 -7 1 0 -0.9405 10.0342 2 -7 1 0 19.8385 10.2983 1 -7 1 0 -7.9041 9.47998 1 6 -1 0 313.734 28.7293 2 6 -1 0 336.687 34.3543 2 6 -1 0 385.965 27.4507 1 6 -1 0 415.877 37.1161 1 6 -1 0 345.452 33.7403 1 -6 1 0 426.686 29.2103 1 -6 1 0 377.942 23.6430 1 -6 1 0 338.487 21.3733 1 -6 1 0 276.365 25.0733 2 -6 1 0 222.639 20.1337 2 5 -1 0 13.2417 13.5503 1 5 -1 0 -17.413 9.70226 1 5 -1 0 4.23241 7.94428 1 5 -1 0 -1.8423 7.70779 1 5 -1 0 2.71529 14.4533 1 5 -1 0 -5.4165 13.1364 2 5 -1 0 -5.1773 5.96982 2 5 -1 0 -1.0459 11.8383 2 5 -1 0 0.47305 13.0881 2 -5 1 0 1.72977 8.93678 1 -5 1 0 4.86031 7.73189 1 -5 1 0 7.14327 7.60340 1 -5 1 0 -1.5847 6.74162 1 -5 1 0 -4.2242 6.12665 1 -5 1 0 -6.2437 7.21258 2 -5 1 0 7.52772 10.1109 2 -5 1 0 1.72185 6.56435 2 -5 1 0 -3.7181 11.5940 2 -5 1 0 7.48224 10.3500 2 4 -1 0 754.821 29.8960 1 4 -1 0 788.806 35.3290 1 4 -1 0 758.484 31.8878 1 4 -1 0 713.614 29.2630 1 4 -1 0 790.701 29.0040 1 4 -1 0 496.639 22.7330 2 4 -1 0 467.398 27.1544 2 4 -1 0 503.833 25.9216 2 4 -1 0 514.608 26.5927 2 4 -1 0 499.540 26.8555 2 -4 1 0 753.080 27.8229 1 -4 1 0 728.624 27.3881 1 -4 1 0 731.592 25.8838 1 -4 1 0 735.017 25.8922 1 -4 1 0 747.078 29.9331 1 -4 1 0 761.224 31.0480 1 -4 1 0 509.352 21.6474 2 -4 1 0 502.555 24.7631 2 -4 1 0 489.184 27.3130 2 -4 1 0 510.904 24.4264 2 -4 1 0 535.709 25.6102 2 3 -1 0 498.718 21.0738 2 3 -1 0 486.805 22.8345 2 3 -1 0 490.775 22.1215 2 3 -1 0 479.017 22.7228 2 3 -1 0 482.724 22.4002 2 3 -1 0 483.371 23.5994 2 3 -1 0 696.123 24.1869 1 3 -1 0 709.832 25.9658 1 3 -1 0 720.320 29.2059 1 3 -1 0 670.194 25.1022 1 3 -1 0 691.708 27.4677 1 -3 1 0 467.780 20.9682 2 -3 1 0 465.826 18.9969 2 -3 1 0 512.543 22.2003 2 -3 1 0 498.031 24.1926 2 -3 1 0 487.116 21.0806 2 -3 1 0 478.581 22.1823 2 -3 1 0 710.408 25.9937 1 -3 1 0 686.425 24.0311 1 -3 1 0 707.867 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55.6218 5.55827 2 3 3 0 85.9347 11.0417 1 3 3 0 75.3688 12.2499 1 3 3 0 88.5723 11.0834 1 3 3 0 85.0169 10.4125 1 3 3 0 87.3270 12.5627 1 3 3 0 58.1902 10.7941 1 3 3 0 58.0360 10.0077 2 3 3 0 44.0572 11.7498 2 3 3 0 51.2714 9.93843 2 3 3 0 41.2973 8.08720 2 3 3 0 35.6653 7.61770 2 -4 -3 0 4.12436 6.12526 2 -4 -3 0 9.84623 7.44388 2 -4 -3 0 6.42418 5.71980 2 -4 -3 0 17.3787 8.36716 2 -4 -3 0 0.81697 6.73335 2 -4 -3 0 17.2449 5.82083 2 -4 -3 0 24.1477 10.5320 1 -4 -3 0 20.5559 10.5542 1 -4 -3 0 6.39847 14.5677 1 -4 -3 0 6.79360 8.95505 1 -4 -3 0 25.1688 9.84743 1 4 3 0 20.0514 9.41244 2 4 3 0 8.17304 8.89999 2 4 3 0 24.9709 13.4372 2 4 3 0 11.8211 9.18827 2 4 3 0 19.0822 11.5476 1 4 3 0 13.5865 10.4987 1 4 3 0 27.6294 11.0343 1 4 3 0 25.9199 8.43518 1 4 3 0 20.7445 9.51342 1 -5 -3 0 21.5904 11.9832 1 -5 -3 0 22.0193 10.3655 1 -5 -3 0 20.1896 12.1425 1 -5 -3 0 14.3630 11.4310 1 -5 -3 0 15.9368 10.0294 2 -5 -3 0 14.6142 9.75165 2 -5 -3 0 24.5826 13.0646 2 -5 -3 0 11.3119 6.73309 2 -5 -3 0 4.68171 7.57980 2 -5 -3 0 11.4998 8.10931 2 5 3 0 9.50075 12.8370 1 5 3 0 20.9444 14.5473 1 5 3 0 30.6229 10.1744 1 5 3 0 23.6647 13.2856 2 5 3 0 21.2104 17.3006 2 5 3 0 5.95941 13.2103 2 5 3 0 10.9037 11.8192 2 -6 -3 0 51.4059 15.0080 1 -6 -3 0 56.9192 15.5738 1 -6 -3 0 47.1020 12.9006 2 -6 -3 0 31.7072 13.3313 2 -6 -3 0 28.0391 9.45513 2 6 3 0 52.6685 18.2966 1 6 3 0 52.4487 16.6490 1 6 3 0 45.4892 16.6149 2 6 3 0 27.0517 16.4803 2 6 3 0 44.9225 20.4204 2 -7 -3 0 293.972 27.1897 1 -7 -3 0 335.600 31.5274 1 -7 -3 0 268.658 28.0586 2 -7 -3 0 208.029 19.0311 2 -7 -3 0 234.479 23.6292 2 7 3 0 328.732 30.6916 1 7 3 0 402.696 37.2308 1 7 3 0 256.407 31.4455 2 7 3 0 302.314 35.4040 2 -8 -3 0 7.66454 15.9967 1 -8 -3 0 36.2961 19.3760 1 -8 -3 0 12.6118 12.3248 2 8 -2 1 30.6790 45.1496 -2 8 3 0 30.6790 45.1496 1 8 3 0 37.5002 19.2360 1 8 -4 0 4.59058 17.3567 2 8 -4 0 -2.8540 19.0281 2 8 5 1 153.833 55.5831 -2 8 -4 0 153.833 55.5831 1 -8 4 0 5.35281 15.0135 2 -8 4 0 6.65749 21.0677 2 -8 4 0 7.71276 7.11878 1 7 -4 0 22.1580 23.9908 1 7 -4 0 -5.5551 21.2114 1 7 -4 0 12.1025 17.4931 2 7 -4 0 14.2678 15.9263 2 -7 4 0 17.6408 19.0167 2 -7 4 0 -4.2163 13.5573 2 -7 4 0 9.76803 6.10573 1 -7 4 0 6.75609 13.7644 1 6 -4 0 0.73227 15.3642 2 6 -4 0 6.04534 13.2515 2 6 -4 0 43.3995 18.7359 1 6 -4 0 23.2799 18.6897 1 -6 4 0 23.7465 14.2206 2 -6 4 0 25.6055 12.3467 2 -6 4 0 17.3644 13.2154 1 -6 4 0 26.0854 5.87456 1 5 -4 0 -4.2248 8.84513 2 5 -4 0 -11.029 12.7314 2 5 -4 0 3.42948 12.5483 2 5 -4 0 -7.4045 15.8518 1 5 -4 0 13.2125 15.8762 1 5 -4 0 5.17631 10.6279 1 -5 4 0 -10.273 10.8148 2 -5 4 0 11.6073 15.7846 2 -5 4 0 -8.2388 9.11666 2 -5 4 0 -8.5945 6.78783 1 -5 4 0 -3.5569 3.45631 1 -5 4 0 8.08008 10.2413 1 -5 4 0 2.92673 4.24000 1 4 -4 0 70.5172 12.6739 2 4 -4 0 78.1181 14.1458 2 4 -4 0 80.5210 13.4936 2 4 -4 0 85.9545 13.2725 2 4 -4 0 79.9772 12.3325 2 4 -4 0 86.4084 9.52669 2 4 -4 0 120.557 13.0053 1 4 -4 0 91.3756 15.1723 1 4 -4 0 85.2952 14.1642 1 4 -4 0 71.5160 10.7183 1 -4 4 0 66.6864 13.7068 2 -4 4 0 72.5883 16.5135 2 -4 4 0 85.3147 11.7922 2 -4 4 0 53.8080 12.3473 2 -4 4 0 103.725 19.2822 2 -4 4 0 94.8699 11.4903 1 -4 4 0 113.248 13.3966 1 3 -4 0 26.7989 5.57969 2 3 -4 0 33.6032 9.37740 2 3 -4 0 32.0744 8.65300 2 3 -4 0 19.7663 7.65874 2 3 -4 0 26.0450 8.61532 2 3 4 0 178.942 16.8925 -2 3 -4 0 178.942 16.8925 1 3 4 0 189.738 22.0955 -2 3 -4 0 189.738 22.0955 1 3 -4 0 20.4937 6.30174 1 -3 -4 0 197.831 19.3541 -2 -3 4 0 197.831 19.3541 1 -3 4 0 37.6530 7.48082 1 -3 4 0 35.4362 6.94192 1 -3 4 0 34.6012 7.62156 2 -3 4 0 22.9356 7.58633 2 -3 4 0 29.6219 9.77624 2 -3 4 0 23.7048 11.2403 2 -3 4 0 39.7894 12.6185 2 2 -4 0 209.084 8.84007 2 2 -4 0 189.837 13.4648 2 2 -4 0 204.835 9.36832 2 2 -4 0 212.672 11.2700 2 2 -4 0 192.864 12.8809 2 2 -4 0 188.804 10.4670 2 2 4 0 304.708 12.6818 -2 2 -4 0 304.708 12.6818 1 2 4 0 257.058 11.0856 -2 2 -4 0 257.058 11.0856 1 -2 4 0 206.813 15.7447 2 -2 4 0 215.434 17.2485 2 -2 4 0 217.772 11.1710 2 -2 4 0 216.520 12.8518 2 -2 -4 0 291.786 13.2209 -2 -2 4 0 291.786 13.2209 1 -2 -4 0 303.984 13.2524 -2 -2 4 0 303.984 13.2524 1 1 4 0 107.430 35.0246 -2 1 -4 0 107.430 35.0246 1 1 4 0 154.483 13.5150 -2 1 -4 0 154.483 13.5150 1 1 -4 0 23.0919 4.70157 2 1 -4 0 19.2736 5.24518 2 -1 4 0 24.2046 6.72702 2 -1 4 0 19.5646 5.40517 2 -1 4 0 23.9030 4.03374 2 -1 4 0 29.0559 4.51178 2 -1 4 0 21.7157 6.61012 2 -1 -4 0 152.236 9.30476 1 -1 -4 0 157.689 12.1960 1 -1 -4 0 154.791 10.3102 1 -1 -4 0 128.318 8.83022 1 -1 -4 0 140.036 11.5264 1 1 4 0 150.011 9.54026 1 1 4 0 154.472 9.08472 1 -2 -4 0 -2.5480 11.0027 1 -2 -4 0 5.53535 6.00510 1 -2 -4 0 -8.4951 6.09081 1 -2 -4 0 11.9120 7.33729 1 2 4 0 9.19451 6.15854 1 2 4 0 2.13313 6.25730 1 2 4 0 7.17777 4.51177 1 2 4 0 1.69976 4.41015 1 2 4 0 -0.2710 5.14594 1 2 4 0 -2.0954 4.80142 1 -3 -4 0 195.810 16.3566 1 -3 -4 0 217.705 16.7927 1 -3 -4 0 233.005 17.4366 1 -3 -4 0 211.698 17.5004 1 -3 -4 0 202.487 21.0761 1 -3 -4 0 146.555 10.2675 2 -3 -4 0 160.421 11.5018 2 3 4 0 199.200 13.9713 1 3 4 0 215.038 15.5614 1 3 4 0 226.630 26.0169 1 3 4 0 213.151 17.5173 1 3 4 0 220.532 16.3076 1 3 4 0 237.691 15.3068 1 3 4 0 124.858 11.1028 2 -4 -4 0 209.934 20.4394 1 -4 -4 0 220.450 20.3332 1 -4 -4 0 192.252 23.2530 1 -4 -4 0 224.727 20.0272 1 -4 -4 0 223.873 20.1188 1 -4 -4 0 117.244 12.7498 2 -4 -4 0 120.949 12.5023 2 4 4 0 152.049 18.8174 2 4 4 0 110.174 12.8800 2 4 4 0 140.812 16.3245 2 4 4 0 120.844 13.5048 2 4 4 0 223.437 17.6608 1 4 4 0 196.309 19.1488 1 4 4 0 248.094 19.6598 1 4 4 0 203.141 20.2374 1 4 4 0 205.759 20.3200 1 4 4 0 209.429 17.4600 1 -5 -4 0 384.492 23.9154 2 -5 -4 0 359.062 16.0868 2 -5 -4 0 363.035 14.8032 2 -5 -4 0 398.868 22.0791 2 -5 -4 0 343.855 17.0631 2 -5 -4 0 539.311 29.9984 1 -5 -4 0 584.433 31.7232 1 -5 -4 0 570.225 32.5741 1 5 4 0 374.015 24.8846 2 5 4 0 366.973 27.0183 2 5 4 0 344.549 31.6105 2 5 4 0 352.255 24.9618 2 5 4 0 558.811 30.0063 1 5 4 0 574.972 34.6753 1 5 4 0 548.823 30.1454 1 -6 -4 0 57.5952 9.21568 2 -6 -4 0 65.1163 15.2450 2 -6 -4 0 122.220 21.3003 1 -6 -4 0 105.789 18.2862 1 6 4 0 51.7015 21.1104 2 6 4 0 51.2201 17.7829 2 6 4 0 118.697 19.5943 1 6 4 0 111.374 22.7144 1 -7 -4 0 -2.2352 14.9283 1 -7 -4 0 29.0098 16.8362 1 -7 -4 0 -9.9500 13.7209 2 -7 -4 0 -1.7460 8.06961 2 7 4 0 0.02482 19.3439 1 7 4 0 29.9275 16.0415 1 7 4 0 -10.268 21.6422 2 7 4 0 -16.660 16.7447 2 -8 -4 0 10.2270 21.1159 1 -8 -4 0 10.8344 16.7770 1 -8 -4 0 18.0441 10.0086 2 8 4 0 18.1943 17.8571 1 8 4 0 44.6201 24.8012 1 7 -5 0 20.7042 15.4740 2 7 -5 0 44.5551 19.9122 2 7 -5 0 23.0519 25.8264 1 7 -5 0 -1.8583 22.4586 1 -7 5 0 25.9166 16.0783 2 -7 5 0 19.4288 19.1308 2 -7 5 0 22.9260 16.8181 1 6 -5 0 16.4866 12.4959 2 6 -5 0 24.6544 15.1924 2 6 -5 0 18.9597 19.5361 1 6 -5 0 30.0236 20.7445 1 -6 5 0 19.8598 15.5627 2 -6 5 0 2.76511 11.3551 2 -6 5 0 24.9979 13.6430 1 5 -5 0 122.996 16.4684 2 5 -5 0 105.741 16.4944 2 5 -5 0 121.174 18.0572 2 5 -5 0 103.857 20.4027 1 5 -5 0 155.458 17.5082 1 -5 5 0 87.1990 14.6657 2 -5 5 0 113.133 18.8414 2 -5 5 0 134.738 23.2376 2 -5 5 0 137.868 15.7536 1 -5 5 0 152.006 17.4848 1 4 -5 0 93.5669 14.3438 2 4 -5 0 88.4785 13.7293 2 4 -5 0 90.8234 12.5209 2 4 -5 0 76.9713 12.1218 2 4 -5 0 96.5844 15.3197 1 4 -5 0 82.4963 13.8755 1 4 5 0 206.350 24.4778 -2 4 -5 0 206.350 24.4778 1 -4 5 0 102.234 12.8079 1 -4 5 0 103.088 11.8915 1 -4 5 0 76.2437 17.3027 2 -4 5 0 86.2221 18.6977 2 -4 5 0 59.2961 13.6338 2 -4 5 0 74.7754 11.8655 2 3 -5 0 240.813 12.9259 1 3 -5 0 241.204 12.0035 2 3 -5 0 237.164 14.9988 2 3 -5 0 221.829 11.2489 2 3 -5 0 226.411 13.6087 2 3 -5 0 246.557 17.2276 2 3 -5 0 232.994 16.8855 2 3 5 0 298.309 18.0195 -2 3 -5 0 298.309 18.0195 1 3 5 0 341.821 22.9260 -2 3 -5 0 341.821 22.9260 1 -3 5 0 265.292 17.9049 2 -3 5 0 225.336 21.4721 2 -3 5 0 247.401 21.5811 2 -3 5 0 224.106 14.7452 2 -3 -5 0 364.230 19.8919 -2 -3 5 0 364.230 19.8919 1 -3 -5 0 342.987 17.6866 -2 -3 5 0 342.987 17.6866 1 2 -5 0 27.8673 3.58616 2 2 -5 0 35.6063 3.41268 2 2 -5 0 20.6353 7.34689 2 2 -5 0 35.2298 7.18496 2 -2 -5 0 222.868 10.7830 -2 -2 5 0 222.868 10.7830 1 -2 -5 0 209.965 10.1377 -2 -2 5 0 209.965 10.1377 1 -2 5 0 32.0776 11.1611 2 -2 5 0 36.1308 7.37832 2 -2 5 0 28.5597 9.19822 2 -2 5 0 30.0894 6.26863 2 1 -5 0 218.376 11.1293 2 1 -5 0 214.270 11.7511 2 -1 5 0 217.069 11.5900 2 -1 5 0 220.672 13.4557 2 -1 5 0 209.441 9.17758 2 -1 5 0 233.501 14.0351 2 -1 5 0 219.372 10.0395 2 0 -5 0 89.6741 5.55076 2 -1 -5 0 48.6943 6.71360 1 -1 -5 0 67.9947 7.08250 1 -1 -5 0 39.1397 9.21155 1 -1 -5 0 69.7751 8.05421 1 -1 -5 0 63.8699 9.04662 1 1 5 0 55.7143 6.68462 1 1 5 0 47.4448 7.09083 1 -2 -5 0 252.429 16.5364 1 -2 -5 0 208.854 14.4920 1 -2 -5 0 218.459 14.9370 1 -2 -5 0 247.167 21.7411 1 2 5 0 235.376 13.9319 1 2 5 0 204.620 14.4589 1 -3 -5 0 1.18620 9.39875 1 -3 -5 0 5.13857 8.98257 1 -3 -5 0 10.4892 9.38316 1 -3 -5 0 1.40675 14.7866 1 3 5 0 19.3000 9.25979 1 3 5 0 10.0125 7.03434 1 3 5 0 10.2107 6.45714 1 3 5 0 7.33579 6.49179 1 3 5 0 3.19504 6.54934 1 3 5 0 9.88433 7.50543 1 3 5 0 5.39428 5.86184 2 -4 -5 0 134.959 17.4092 1 -4 -5 0 136.936 23.1431 1 -4 -5 0 142.914 19.0978 1 -4 -5 0 181.607 19.7794 1 -4 -5 0 85.2951 10.3114 2 -4 -5 0 100.930 12.1443 2 4 5 0 166.030 17.3960 1 4 5 0 117.047 13.6805 1 4 5 0 150.492 17.6903 1 4 5 0 139.468 17.5035 1 4 5 0 49.9795 11.0201 2 4 5 0 99.0810 16.8456 2 4 5 0 93.6585 11.4059 2 -5 -5 0 48.6058 15.8008 1 -5 -5 0 16.7199 13.3867 1 -5 -5 0 18.4454 12.8836 1 -5 -5 0 2.30931 9.91052 2 -5 -5 0 9.26243 7.43576 2 5 5 0 8.44043 10.0276 1 5 5 0 9.62327 14.4983 1 5 5 0 22.5657 11.6340 1 5 5 0 2.44403 16.2374 2 5 5 0 8.28833 14.9777 2 5 5 0 1.88618 10.4769 2 -6 -5 0 132.623 34.0096 1 -6 -5 0 128.239 21.6556 1 -6 -5 0 105.689 19.0410 1 -6 -5 0 154.780 20.4722 2 6 5 0 125.503 24.5310 2 6 5 0 101.102 19.9651 2 6 5 0 159.065 24.2851 1 6 5 0 144.804 19.3200 1 -7 -5 0 -7.1865 13.6663 2 -7 -5 0 5.41940 17.6545 1 -7 -5 0 -2.8688 14.8532 1 7 5 0 21.8107 19.2941 1 7 5 0 26.7040 15.4320 1 7 5 0 9.42991 19.2122 2 7 5 0 -24.056 22.4068 2 -8 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72.4399 10.3214 2 -3 2 2 75.5257 9.74700 2 2 -2 -2 -3.0854 5.04370 1 2 -2 -2 2.44924 8.34210 1 2 -2 -2 1.44832 5.40345 1 2 -2 -2 4.15016 4.46248 1 2 -2 -2 1.21274 7.43612 1 2 -2 -2 -5.9173 6.01145 2 2 -2 -2 1.34599 5.59178 2 2 -2 -2 0.33138 3.51471 2 2 -2 -2 -0.3370 7.11477 2 2 -2 -2 4.99154 4.47732 2 2 -2 -2 4.99306 4.71795 2 2 -2 -2 5.23814 7.79394 2 2 -2 -2 -1.1628 6.13510 2 -2 2 2 4.83994 3.91179 2 -2 2 2 -1.0887 5.05882 2 -2 2 2 7.31237 4.63486 2 -2 2 2 5.37874 6.24627 2 -2 2 2 1.77162 3.41531 2 -2 2 2 5.35115 6.53969 2 -2 2 2 0.45284 6.32943 1 -2 2 2 0.81471 3.91711 1 -2 2 2 -2.3267 4.12493 1 -2 2 2 -0.7020 5.26325 1 -2 2 2 -0.6008 4.08617 1 -2 2 2 -1.6254 4.05652 1 -2 2 2 -1.4029 4.82846 1 1 -2 -2 0.32598 3.77485 1 1 2 2 65.4147 10.0002 -2 1 -2 -2 65.4147 10.0002 1 1 2 2 43.9382 8.29977 -2 1 -2 -2 43.9382 8.29977 1 1 2 2 70.1338 11.5021 -2 1 -2 -2 70.1338 11.5021 1 1 2 2 64.5965 9.76527 -2 1 -2 -2 64.5965 9.76527 1 1 2 2 42.2689 12.8256 -2 1 -2 -2 42.2689 12.8256 1 1 -2 -2 7.50834 5.56226 2 1 -2 -2 -1.0482 1.22972 2 1 -2 -2 -0.9679 2.15859 2 1 -2 -2 7.89349 6.45323 2 1 -2 -2 3.05425 3.47394 2 -1 2 2 -1.1801 3.35329 1 -1 2 2 -0.0824 2.87312 2 -1 2 2 2.98829 3.13493 2 -1 2 2 6.19644 5.30419 2 -1 2 2 3.94088 6.04292 2 -1 2 2 -1.6610 4.58547 2 -1 2 2 -0.7624 2.97185 2 -1 -2 -2 59.4257 9.87212 -2 -1 2 2 59.4257 9.87212 1 -1 -2 -2 38.0951 10.8860 -2 -1 2 2 38.0951 10.8860 1 -1 -2 -2 42.3249 12.6943 -2 -1 2 2 42.3249 12.6943 1 -1 -2 -2 59.1256 9.16095 -2 -1 2 2 59.1256 9.16095 1 -1 -2 -2 58.3147 7.85491 -2 -1 2 2 58.3147 7.85491 1 -1 -2 -2 53.8341 9.35623 -2 -1 2 2 53.8341 9.35623 1 -1 -2 -2 21.8996 7.54631 -2 -1 2 2 21.8996 7.54631 1 0 2 2 2079.60 52.2194 -2 0 -2 -2 2079.60 52.2194 1 0 2 2 2029.17 47.5926 -2 0 -2 -2 2029.17 47.5926 1 0 2 2 1936.35 52.5152 -2 0 -2 -2 1936.35 52.5152 1 0 2 2 2078.95 53.5309 -2 0 -2 -2 2078.95 53.5309 1 0 2 2 1918.42 52.9702 -2 0 -2 -2 1918.42 52.9702 1 0 2 2 2017.06 52.2523 -2 0 -2 -2 2017.06 52.2523 1 0 2 2 1972.13 59.2825 -2 0 -2 -2 1972.13 59.2825 1 0 -2 -2 1099.14 29.1399 1 0 -2 -2 1852.92 59.0621 -2 0 2 2 1852.92 59.0621 1 0 -2 -2 2074.27 53.0823 -2 0 2 2 2074.27 53.0823 1 0 -2 -2 2108.23 52.4015 -2 0 2 2 2108.23 52.4015 1 0 -2 -2 2147.88 53.5594 -2 0 2 2 2147.88 53.5594 1 0 -2 -2 2172.57 53.2277 -2 0 2 2 2172.57 53.2277 1 0 -2 -2 2183.20 48.2646 -2 0 2 2 2183.20 48.2646 1 0 -2 -2 2013.04 51.4948 -2 0 2 2 2013.04 51.4948 1 0 -2 -2 2061.46 47.1086 -2 0 2 2 2061.46 47.1086 1 -1 -2 -2 61.4427 6.96438 1 -1 -2 -2 87.7053 7.95306 1 -1 -2 -2 81.2879 7.84180 1 -1 -2 -2 79.8508 8.54167 1 -1 -2 -2 68.9358 7.59573 1 -1 -2 -2 107.105 10.3391 1 -1 -2 -2 60.6980 8.11585 2 1 2 2 59.6813 7.01012 1 1 2 2 70.2441 7.66688 1 1 2 2 69.7713 7.38353 1 1 2 2 80.0501 7.11607 1 1 -2 -2 72.5245 9.66466 -2 1 2 2 72.5245 9.66466 1 1 -2 -2 93.1115 10.8182 -2 1 2 2 93.1115 10.8182 1 1 2 2 47.2589 4.84073 2 -2 -2 -2 24.7709 6.65704 2 -2 -2 -2 24.7638 7.94325 2 -2 -2 -2 29.5766 6.10817 2 -2 -2 -2 24.0711 7.58614 2 -2 -2 -2 28.5593 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14.8616 2 2 9 12 32.0335 15.5368 1 2 9 12 30.2737 16.4072 1 2 9 12 53.8266 18.3296 2 -3 9 11 63.2633 46.4349 -2 -3 -9 -12 63.2633 46.4349 1 -3 -9 -12 42.5534 16.5464 2 3 9 12 44.7496 17.7658 1 3 9 12 39.5509 19.0445 1 3 9 12 50.6700 17.0921 2 0 -10 -12 12.9354 22.7688 1 0 -10 -12 11.9848 15.5067 2 0 10 12 26.8831 16.8199 2 0 10 12 -5.4617 12.4093 1 -1 -10 -12 20.9073 25.7373 1 -1 -10 -12 19.5906 43.1442 1 -1 -10 -12 14.0030 15.8651 2 1 10 12 -6.0434 14.5018 2 1 10 12 -5.5963 41.9213 2 1 10 12 3.49663 12.8312 1 1 0 -13 86.3528 19.5909 1 -1 0 13 14.9433 10.1686 2 -1 0 13 54.7003 21.5469 1 -1 0 13 76.2270 25.4897 1 0 0 -13 83.3863 32.4268 2 0 0 -13 132.551 22.2533 1 0 0 -13 246.736 70.0675 -2 0 0 13 246.736 70.0675 1 0 0 13 57.1751 12.5643 2 0 0 13 128.058 24.9249 1 -1 0 -13 2.84501 28.5342 2 -1 0 -13 37.8866 32.8573 2 -1 0 -13 11.5523 15.5113 1 1 0 -13 148.387 52.5172 -2 1 0 13 148.387 52.5172 1 1 0 -13 110.481 69.4565 -2 1 0 13 110.481 69.4565 1 1 0 13 18.2483 10.7526 2 2 0 13 -2.4277 10.1729 2 2 -1 -13 19.5582 17.1576 1 2 -1 -13 18.6814 16.3520 1 -2 1 13 -15.995 9.75482 2 -2 1 13 -1.2413 18.8498 1 -2 1 13 15.6786 16.7696 1 1 -1 -13 35.8321 17.2271 1 1 -1 -13 -0.4746 16.0954 1 -1 1 13 44.7835 19.8919 1 -1 1 13 65.2098 23.7108 1 -1 1 13 25.2531 10.5676 2 0 -1 -13 12.1644 16.0762 1 0 -1 -13 29.1623 16.3948 1 0 -1 -13 5.76289 30.0231 2 0 -1 -13 -8.7609 60.3465 -2 0 1 13 -8.7609 60.3465 1 0 1 13 -3.4134 17.2348 1 0 1 13 -6.2026 9.26247 2 0 1 13 1.87605 9.53027 2 -1 -1 -13 17.7368 30.2451 2 -1 -1 -13 42.3745 29.5828 2 -1 -1 -13 -7.1082 14.5268 1 -1 -1 -13 -11.002 14.7607 1 1 1 13 4.91586 9.58646 2 1 1 13 8.66526 9.85523 2 1 -1 -13 10.1849 63.0639 -2 1 1 13 10.1849 63.0639 1 1 -1 -13 -0.6857 52.3398 -2 1 1 13 -0.6857 52.3398 1 -2 -1 -13 -13.353 25.8740 2 -2 -1 -13 24.5416 31.4201 2 -2 -1 -13 2.83918 15.5918 1 2 -1 -13 112.898 70.7640 -2 2 1 13 112.898 70.7640 1 2 -1 -13 -115.91 54.7477 -2 2 1 13 -115.91 54.7477 1 2 1 13 12.9378 11.1804 2 2 1 13 2.48201 9.78852 2 2 -2 -13 20.4295 17.0618 1 2 -2 -13 2.97518 16.3677 1 -2 2 13 5.86562 21.0412 1 -2 2 13 -20.763 16.6668 1 -2 2 13 10.7354 17.4740 1 -2 2 13 -8.0164 10.6185 2 -2 2 13 -2.3025 10.8524 2 1 -2 -13 4.15056 15.5868 1 1 -2 -13 17.3137 16.7765 1 -1 2 13 -9.8644 15.9083 1 -1 2 13 29.3312 16.9512 1 -1 2 13 11.9190 10.1622 2 -1 2 13 18.2077 11.0177 2 -1 -2 -13 237.682 63.7749 -2 -1 2 13 237.682 63.7749 1 0 -2 -13 8.03336 15.9389 1 0 -2 -13 8.59478 14.8209 1 0 2 13 5.37842 9.14093 2 0 2 13 -9.6306 8.90039 2 0 2 13 3.64696 16.3614 1 0 -2 -13 -12.088 57.5341 -2 0 2 13 -12.088 57.5341 1 0 -2 -13 -3.2913 48.4447 -2 0 2 13 -3.2913 48.4447 1 -1 -2 -13 87.2432 20.6382 1 -1 -2 -13 60.7249 18.8476 1 -1 -2 -13 26.8658 27.0509 2 -1 -2 -13 21.2458 22.8439 2 1 2 13 44.1456 11.8192 2 1 2 13 51.9213 12.9354 2 1 -2 -13 75.9622 59.4861 -2 1 2 13 75.9622 59.4861 1 1 -2 -13 103.382 51.0380 -2 1 2 13 103.382 51.0380 1 -2 -2 -13 64.6956 31.4620 2 -2 -2 -13 43.7106 28.3685 2 -2 -2 -13 8.34740 22.1481 2 -2 -2 -13 44.3795 18.4496 1 -2 -2 -13 35.1961 17.7947 1 2 2 13 25.0838 11.8511 2 2 2 13 43.0224 13.0137 2 2 -2 -13 24.4149 53.8781 -2 2 2 13 24.4149 53.8781 1 2 -2 -13 -31.516 66.3634 -2 2 2 13 -31.516 66.3634 1 -3 -2 -13 31.4272 17.3217 1 -3 -2 -13 7.63906 18.0449 1 -3 -2 -13 45.2115 23.7603 2 -3 -2 -13 60.3438 30.1725 2 3 2 13 70.3312 24.7239 1 3 2 13 39.9460 12.9797 2 3 2 13 12.1570 10.6926 2 3 -3 -13 -3.8137 15.3559 1 3 -3 -13 -3.1808 16.5440 1 3 -3 -13 -26.726 28.0146 2 -3 3 13 -4.6759 20.1559 1 -3 3 13 5.78525 17.2849 1 -3 3 13 4.12398 11.9443 2 -3 3 13 -0.5295 11.6228 2 2 -3 -13 2.33981 15.4094 1 2 -3 -13 -10.751 15.1113 1 2 -3 -13 8.04890 21.8969 2 -2 3 13 3.55117 18.4531 1 -2 3 13 2.44578 16.7371 1 -2 3 13 -8.6738 16.0593 1 -2 3 13 -4.6856 10.9357 2 -2 3 13 -2.7625 11.2707 2 1 -3 -13 18.7438 15.1938 1 1 -3 -13 -6.1735 12.9149 1 1 -3 -13 17.3649 21.5296 2 -1 -3 -13 220.813 66.5188 -2 -1 3 13 220.813 66.5188 1 -1 3 13 -17.875 13.8314 1 -1 3 13 7.80287 14.9368 1 -1 3 13 9.28602 10.3699 2 -1 3 13 5.53776 9.62930 2 0 -3 -13 14.8897 20.2456 2 0 -3 -13 44.8118 29.1605 2 0 -3 -13 36.3390 17.4859 1 0 -3 -13 27.0565 17.4424 1 0 3 13 71.0695 19.1738 1 0 3 13 64.2162 19.6082 1 0 3 13 25.3642 10.1642 2 0 3 13 27.0313 11.1568 2 0 -3 -13 68.0419 57.7010 -2 0 3 13 68.0419 57.7010 1 -1 -3 -13 83.5968 32.3104 2 -1 -3 -13 57.5279 23.3698 2 -1 -3 -13 107.154 21.9760 1 -1 -3 -13 117.375 22.5019 1 1 3 13 60.4400 13.2204 2 1 3 13 75.5786 13.8979 2 1 -3 -13 289.106 58.8659 -2 1 3 13 289.106 58.8659 1 1 -3 -13 86.8949 50.6627 -2 1 3 13 86.8949 50.6627 1 1 3 13 158.600 24.7392 1 -2 -3 -13 -30.494 27.1363 2 -2 -3 -13 -5.1851 27.4458 2 -2 -3 -13 -7.8696 20.1112 2 -2 -3 -13 -1.2382 16.3418 1 -2 -3 -13 32.3135 17.4773 1 2 -3 -13 78.2764 54.4501 -2 2 3 13 78.2764 54.4501 1 2 -3 -13 0.18676 64.4029 -2 2 3 13 0.18676 64.4029 1 2 3 13 23.3071 19.2960 1 2 3 13 19.0061 10.7757 2 2 3 13 16.3755 10.3398 2 -3 -3 -13 127.992 36.9612 2 -3 -3 -13 88.9599 35.1137 2 -3 -3 -13 135.620 29.4463 2 -3 -3 -13 237.967 31.3822 1 -3 -3 -13 171.869 25.7777 1 3 3 13 172.705 30.4782 1 3 3 13 163.950 26.2789 1 3 3 13 116.709 17.9278 2 3 3 13 136.667 19.0009 2 3 -4 -13 -22.156 22.5987 2 3 -4 -13 -30.898 24.7067 2 3 -4 -13 -2.4497 15.3037 1 3 -4 -13 -0.5078 17.5453 1 -3 4 13 17.0762 16.3597 1 -3 4 13 -2.4763 17.8070 1 -3 4 13 10.1944 16.1912 1 -3 4 13 -7.1815 12.0351 2 -3 4 13 6.36761 12.6516 2 2 -4 -13 -5.1048 22.2014 2 2 -4 -13 -0.9190 16.3269 1 2 -4 -13 9.04634 17.4945 1 -2 -4 -13 48.6532 56.7959 -2 -2 4 13 48.6532 56.7959 1 -2 4 13 5.59479 15.4842 1 -2 4 13 5.56833 15.4280 1 -2 4 13 1.17060 10.8598 2 -2 4 13 1.95019 9.90721 2 1 -4 -13 1.59007 20.1644 2 1 -4 -13 28.7878 16.2938 1 1 -4 -13 34.0989 17.8232 1 -1 4 13 35.0035 16.7294 1 -1 4 13 29.4229 17.0830 1 -1 4 13 11.0722 9.52311 2 -1 4 13 4.55879 10.0823 2 -1 -4 -13 49.4515 58.2785 -2 -1 4 13 49.4515 58.2785 1 0 -4 -13 -13.267 14.7503 1 0 -4 -13 -0.5538 14.1339 1 0 -4 -13 14.6989 25.3975 2 0 -4 -13 -17.551 17.3512 2 0 4 13 4.26712 15.6675 1 0 4 13 -6.4122 15.6567 1 0 4 13 2.95862 9.55413 2 0 4 13 2.65529 10.2641 2 0 -4 -13 -29.025 58.4799 -2 0 4 13 -29.025 58.4799 1 -1 -4 -13 7.97785 19.7238 2 -1 -4 -13 98.2880 28.1636 2 -1 -4 -13 8.77644 17.9549 1 -1 -4 -13 4.75279 16.4768 1 1 4 13 11.5345 16.9116 1 1 -4 -13 -72.209 60.6597 -2 1 4 13 -72.209 60.6597 1 1 -4 -13 -4.9002 52.9908 -2 1 4 13 -4.9002 52.9908 1 1 4 13 19.2990 11.1274 2 1 4 13 10.3242 10.6044 2 -2 -4 -13 14.3531 16.0741 1 -2 -4 -13 12.6139 16.7497 1 -2 -4 -13 -17.128 23.9555 2 -2 -4 -13 2.88931 19.8715 2 2 4 13 8.41194 10.8242 2 2 4 13 -3.0383 10.4845 2 2 4 13 7.76869 18.1147 1 2 -4 -13 -103.87 53.6666 -2 2 4 13 -103.87 53.6666 1 -3 -4 -13 3.92214 24.6792 2 -3 -4 -13 21.1022 22.0407 2 -3 -4 -13 -0.3934 27.4430 2 -3 -4 -13 26.9147 16.8818 1 -3 -4 -13 25.2246 19.9997 1 3 4 13 12.1315 10.7602 2 3 4 13 15.6582 11.3399 2 3 4 13 10.8434 19.9408 1 3 4 13 -5.8926 18.4493 1 3 -5 -13 -9.1586 23.2519 2 3 -5 -13 -8.1855 25.6032 2 3 -5 -13 23.4040 19.5757 1 3 -5 -13 27.7281 19.3333 1 -3 5 13 37.3885 17.9139 1 -3 5 13 -4.3043 14.0798 1 -3 5 13 -6.0448 13.5556 1 -3 5 13 18.0458 13.2203 2 -3 5 13 9.19912 12.7851 2 2 -5 -13 10.6232 17.4805 1 2 -5 -13 7.67204 16.8248 1 2 -5 -13 -29.362 25.4583 2 2 -5 -13 6.54060 21.4248 2 -2 5 13 -3.4691 10.4477 2 -2 5 13 -5.8474 10.6132 2 -2 5 13 -3.9834 14.2877 1 -2 5 13 24.2564 16.2196 1 -2 5 13 -7.8973 17.2685 1 1 -5 -13 25.8823 21.7695 2 1 -5 -13 45.4618 19.9167 1 1 -5 -13 55.2786 20.8971 1 -1 5 13 28.1929 15.9935 1 -1 5 13 64.0089 19.3409 1 -1 -5 -13 122.216 56.9143 -2 -1 5 13 122.216 56.9143 1 -1 5 13 16.4132 10.7184 2 -1 5 13 23.4981 11.9532 2 0 -5 -13 45.4026 21.1064 2 0 -5 -13 16.6087 24.3071 2 0 -5 -13 63.4489 20.9442 1 0 -5 -13 60.9971 20.1831 1 0 -5 -13 234.519 59.3453 -2 0 5 13 234.519 59.3453 1 0 5 13 69.6175 20.9262 1 0 5 13 52.8675 18.6876 1 0 5 13 26.5408 10.9458 2 0 5 13 44.3473 12.5535 2 -1 -5 -13 121.192 25.4686 1 -1 -5 -13 110.361 23.1225 1 -1 -5 -13 63.4969 27.8939 2 -1 -5 -13 57.9994 21.6290 2 1 5 13 84.7626 17.0699 2 1 5 13 60.7551 13.3849 2 1 -5 -13 40.3869 62.5359 -2 1 5 13 40.3869 62.5359 1 1 -5 -13 146.250 53.9239 -2 1 5 13 146.250 53.9239 1 1 5 13 108.018 22.4504 1 -2 -5 -13 244.042 36.0733 2 -2 -5 -13 172.091 27.6195 2 -2 -5 -13 185.922 35.1667 2 -2 -5 -13 221.204 30.2000 1 -2 -5 -13 275.541 33.3591 1 2 5 13 142.825 20.8681 2 2 5 13 169.788 20.4127 2 2 5 13 248.247 30.4407 1 2 5 13 211.550 26.7789 1 -3 -5 -13 93.8030 23.2840 1 -3 -5 -13 144.544 28.1205 1 -3 -5 -13 59.6356 27.1378 2 -3 -5 -13 71.1102 23.1748 2 -3 -5 -13 40.3161 28.4771 2 3 5 13 50.7848 14.2282 2 3 5 13 35.2400 12.7378 2 3 5 13 55.6885 22.0868 1 3 5 13 88.8680 22.2947 1 2 -6 -13 13.1644 21.0755 1 2 -6 -13 20.3107 18.1791 1 2 -6 -13 -2.0009 20.8459 2 2 -6 -13 34.7227 25.7367 2 -2 6 13 16.2507 14.1463 1 -2 6 13 12.0680 16.2730 1 -2 6 13 2.72036 15.0864 1 -2 6 13 -7.3283 10.9572 2 -2 6 13 -6.0006 9.90335 2 1 -6 -13 94.8116 26.5416 1 1 -6 -13 139.451 26.5392 1 1 -6 -13 63.0546 24.5124 2 -1 6 13 60.0492 14.3979 2 -1 6 13 78.6351 16.1103 2 -1 6 13 103.296 20.7263 1 -1 6 13 92.2499 22.3340 1 -1 -6 -13 129.447 54.9384 -2 -1 6 13 129.447 54.9384 1 0 -6 -13 45.1780 19.8342 1 0 -6 -13 12.5454 16.8396 1 0 -6 -13 50.6076 24.5361 2 0 -6 -13 -0.9855 16.5689 2 0 6 13 8.30223 11.4109 2 0 6 13 24.3122 11.3067 2 0 6 13 10.1095 15.6289 1 0 6 13 38.6198 17.1013 1 0 -6 -13 -15.595 58.0139 -2 0 6 13 -15.595 58.0139 1 -1 -6 -13 2.34317 16.8147 2 -1 -6 -13 13.2188 22.2469 2 -1 -6 -13 15.5021 17.2982 1 -1 -6 -13 1.50118 19.5840 1 1 6 13 -1.8022 10.7230 2 1 6 13 19.2157 12.6868 2 1 6 13 -3.7367 15.0384 1 1 -6 -13 11.6953 51.8428 -2 1 6 13 11.6953 51.8428 1 -2 -6 -13 38.9362 19.3076 1 -2 -6 -13 52.6659 21.8334 1 -2 -6 -13 33.9906 19.6337 2 -2 -6 -13 56.6674 25.7313 2 -2 -6 -13 26.8062 25.1090 2 2 6 13 42.4022 13.8732 2 2 6 13 32.8085 14.5875 2 2 6 13 83.0777 22.2241 1 2 6 13 43.2945 19.5531 1 -3 -6 -13 -1.8659 21.9024 2 -3 -6 -13 6.68873 16.3734 2 -3 -6 -13 24.3718 23.1278 2 -3 -6 -13 3.76093 20.6598 1 -3 -6 -13 0.08457 16.0273 1 3 6 13 -0.1113 20.5860 1 3 6 13 7.39005 18.2254 1 3 6 13 -3.5672 10.2865 2 3 6 13 1.87772 10.8509 2 2 -7 -13 10.4940 21.7805 2 2 -7 -13 7.70758 22.4796 2 2 -7 -13 82.6878 23.0537 1 2 -7 -13 79.3143 26.0652 1 -2 7 13 15.9151 17.0701 1 -2 7 13 34.2939 15.2705 1 -2 7 13 26.0744 13.5207 2 -2 7 13 12.2386 13.7048 2 1 -7 -13 15.4682 20.0109 2 1 -7 -13 22.8890 19.0795 1 1 -7 -13 25.2214 25.4228 1 -1 7 13 17.7642 14.3121 1 -1 7 13 22.9750 16.0426 1 -1 -7 -13 14.8201 52.3677 -2 -1 7 13 14.8201 52.3677 1 -1 7 13 10.3731 12.5746 2 -1 7 13 11.1288 12.6204 2 0 -7 -13 46.2477 20.8121 2 0 -7 -13 39.3202 24.5507 2 0 -7 -13 60.5485 20.9726 1 0 -7 -13 63.7088 22.5763 1 0 7 13 33.7155 14.4066 2 0 7 13 29.1591 14.2035 2 0 7 13 98.3589 21.1723 1 0 7 13 67.7319 18.0247 1 -1 -7 -13 0.01640 20.5769 2 -1 -7 -13 11.2113 16.0804 2 -1 -7 -13 49.6946 21.6728 1 -1 -7 -13 33.0937 20.4173 1 1 -7 -13 23.4002 49.6477 -2 1 7 13 23.4002 49.6477 1 1 7 13 13.1426 12.4704 2 1 7 13 19.9089 14.7777 2 1 7 13 33.5648 16.9568 1 -2 -7 -13 16.4802 21.1700 2 -2 -7 -13 35.0037 17.7463 2 -2 -7 -13 23.8686 22.3546 2 -2 -7 -13 59.4427 23.5051 1 -2 -7 -13 23.5504 20.7551 1 2 7 13 34.5457 16.1671 2 2 7 13 12.7285 11.9142 2 2 7 13 41.9844 19.0595 1 2 7 13 30.2514 18.6434 1 -3 -7 -13 6.14874 16.3746 2 -3 -7 -13 9.28263 20.8401 2 -3 -7 -13 31.6902 21.6846 1 -3 7 12 12.8458 37.8801 -2 -3 -7 -13 12.8458 37.8801 1 3 7 13 -0.7856 18.5304 1 3 7 13 64.2165 21.3523 1 3 7 13 9.88303 14.1551 2 3 7 13 39.3751 13.4071 2 1 -8 -13 132.757 32.3384 1 1 -8 -13 96.0609 26.0800 1 1 -8 -13 67.2007 24.5261 2 1 -8 -13 30.6735 21.0067 2 -1 8 13 75.8932 18.8943 1 -1 8 13 76.6376 16.5741 1 -1 8 13 85.8259 19.0175 2 -1 8 13 44.3673 14.9590 2 0 -8 -13 41.7410 20.4447 1 0 -8 -13 36.3727 25.5265 1 0 -8 -13 -14.381 17.0726 2 0 -8 -13 13.9763 22.0179 2 0 8 13 31.5002 15.6700 1 0 8 13 42.4961 17.0459 1 0 8 13 25.9644 14.3185 2 0 8 13 58.1582 16.1970 2 -1 -8 -13 39.1326 25.6984 1 -1 -8 -13 11.9530 20.8208 1 -1 -8 -13 1.66404 20.7373 2 -1 -8 -13 15.4453 16.9871 2 1 8 13 14.6334 14.4330 2 1 8 13 42.3629 14.7656 2 1 8 13 22.6947 16.6161 1 1 8 13 23.5527 16.2357 1 -2 -8 -13 14.2620 15.5940 2 -2 -8 -13 36.3373 21.4989 2 -2 -8 -13 27.1376 24.4849 1 -2 -8 -13 50.4460 23.3962 1 2 8 13 28.2258 13.7568 2 2 8 13 50.2612 17.8596 2 2 8 13 6.64813 16.6838 1 2 8 13 26.4588 17.3010 1 0 -3 -14 181.639 28.1940 1 0 -3 -14 181.010 29.5558 1 0 -3 -14 95.6441 27.4739 2 0 3 14 96.3666 16.5475 2 0 3 14 95.7881 16.6549 2 0 3 14 183.138 27.2523 1 0 -3 -14 276.422 70.0500 -2 0 3 14 276.422 70.0500 1 0 -4 -14 -1.7616 22.6254 2 0 -4 -14 -6.4043 29.2692 2 0 -4 -14 15.9040 18.3864 1 0 -4 -14 -20.366 16.5171 1 0 4 14 4.04495 11.7951 2 0 4 14 5.77297 11.0357 2 0 4 14 9.56765 19.8987 1 0 4 14 13.3695 18.4446 1 0 -4 -14 -106.47 65.8397 -2 0 4 14 -106.47 65.8397 1 -1 -4 -14 1.62968 26.8563 2 -1 -4 -14 -1.6490 21.9597 2 -1 -4 -14 21.2902 32.2073 2 -1 -4 -14 -13.569 16.4484 1 -1 -4 -14 0.28174 17.0870 1 1 4 14 17.8070 26.8266 1 1 4 14 23.2693 19.7068 1 1 4 14 10.2562 18.4778 1 1 4 14 25.4302 11.9863 2 1 4 14 -3.1603 10.4341 2 0 -5 -14 83.5894 25.1218 1 0 -5 -14 106.717 24.3849 1 0 -5 -14 60.8736 29.1603 2 0 -5 -14 56.6243 24.6845 2 0 5 14 55.2706 22.9206 1 0 5 14 55.9292 20.4798 1 0 5 14 42.8803 13.6166 2 0 5 14 39.1578 15.6081 2 0 -5 -14 224.823 71.4609 -2 0 5 14 224.823 71.4609 1 -1 -5 -14 36.4887 22.8006 2 -1 -5 -14 29.6824 28.9081 2 -1 -5 -14 10.3293 30.7088 2 -1 -5 -14 -1.9720 17.8390 1 -1 -5 -14 6.89594 19.9461 1 1 5 14 17.0884 21.2008 1 1 5 14 -12.002 26.6070 1 1 5 14 -24.156 16.8005 1 1 5 14 0.57200 11.9135 2 1 5 14 15.6613 11.4032 2 0 -6 -14 4.09855 18.6120 1 0 -6 -14 -10.958 17.0058 1 0 -6 -14 -31.189 18.6070 2 0 6 14 -2.7342 11.0226 2 0 6 14 1.02287 12.6671 2 0 6 14 -2.4874 16.7961 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 42559 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 S1 S 0.20726(16) 0.72904(13) 0.44798(11) 0.0210(3) Uani 1 1 d . . . . . N1 N 0.2513(5) 0.8068(4) 0.6327(4) 0.0160(9) Uani 1 1 d . . . . . B3 B 0.3027(7) 0.4196(6) 0.9412(5) 0.0216(13) Uani 1 1 d . . . . . H3 H 0.300605 0.460023 1.021214 0.026 Uiso 1 1 calc R U . A 1 B4 B 0.0734(7) 0.3692(6) 0.9082(5) 0.0215(13) Uani 1 1 d . . . . . H4 H -0.046613 0.339075 0.979892 0.026 Uiso 1 1 calc R U . B 2 B5 B 0.0364(7) 0.4688(6) 0.7467(5) 0.0188(13) Uani 1 1 d . . . . . H5 H -0.108531 0.507484 0.712327 0.023 Uiso 1 1 calc R U . C 2 B6 B 0.4362(7) 0.4612(5) 0.6894(5) 0.0174(13) Uani 1 1 d . . . . . H6 H 0.554656 0.495829 0.617013 0.021 Uiso 1 1 calc R U . D 1 B7 B 0.4803(8) 0.3598(6) 0.8505(5) 0.0194(14) Uani 1 1 d . . . . . H7 H 0.626703 0.323714 0.883200 0.023 Uiso 1 1 calc R U . E 1 B8 B 0.2760(7) 0.2637(6) 0.9149(5) 0.0180(12) Uani 1 1 d . . . . . H8 H 0.289231 0.162282 0.993855 0.022 Uiso 1 1 calc R U . . . B9 B 0.1094(7) 0.2952(6) 0.7898(5) 0.0181(13) Uani 1 1 d . . . . . H9 H 0.012589 0.214074 0.784025 0.022 Uiso 1 1 calc R U . . . B10 B 0.2098(7) 0.4163(5) 0.6528(5) 0.0179(12) Uani 1 1 d . . . . . H10 H 0.178716 0.418210 0.555846 0.021 Uiso 1 1 calc R U . . . B11 B 0.3585(7) 0.2902(6) 0.7539(5) 0.0183(12) Uani 1 1 d . . . . . H11 H 0.425286 0.206183 0.724327 0.022 Uiso 1 1 calc R U . . . C1 C 0.2411(5) 0.5558(4) 0.6978(4) 0.0152(10) Uani 1 1 d . . . . . C2 C 0.3796(14) 0.5237(12) 0.8098(10) 0.027(3) Uani 0.5 1 d . . P F 1 C2A C 0.1717(12) 0.5310(10) 0.8345(9) 0.012(2) Uani 0.5 1 d . . P F 2 C3 C 0.2343(5) 0.6943(5) 0.6058(4) 0.0136(10) Uani 1 1 d . . . . . C4 C 0.2463(5) 0.9296(5) 0.5296(4) 0.0156(10) Uani 1 1 d . . . . . C5 C 0.2231(5) 0.9050(5) 0.4177(4) 0.0174(11) Uani 1 1 d . . . . . C6 C 0.2166(6) 1.0131(5) 0.3037(4) 0.0235(12) Uani 1 1 d . . . . . H6A H 0.202089 0.996925 0.226927 0.028 Uiso 1 1 calc R U . . . C7 C 0.2319(6) 1.1450(5) 0.3047(4) 0.0250(12) Uani 1 1 d . . . . . H7A H 0.226132 1.220699 0.227468 0.030 Uiso 1 1 calc R U . . . C8 C 0.2558(6) 1.1698(5) 0.4169(4) 0.0223(12) Uani 1 1 d . . . . . H8A H 0.267172 1.261787 0.414688 0.027 Uiso 1 1 calc R U . . . C9 C 0.2629(5) 1.0622(5) 0.5308(4) 0.0199(11) Uani 1 1 d . . . . . H9A H 0.278733 1.078475 0.607470 0.024 Uiso 1 1 calc R U . . . H2 H 0.472(11) 0.595(9) 0.802(8) 0.024 Uiso 0.5 1 d . U P G 1 H1P H 0.083(12) 0.493(10) 0.852(9) 0.024 Uiso 0.5 1 d . U P H 1 H2A H 0.122(11) 0.605(9) 0.849(8) 0.024 Uiso 0.5 1 d . U P I 2 H1A H 0.484(13) 0.438(10) 0.845(9) 0.024 Uiso 0.5 1 d . U P J 2 H1N H 0.269(6) 0.808(5) 0.711(5) 0.050(18) Uiso 1 1 d . . . . . O1S O 0.3281(5) 0.8110(4) 0.8619(3) 0.0273(9) Uani 1 1 d . . . . . C1S C 0.2690(7) 0.9186(5) 0.9075(5) 0.0338(13) Uani 1 1 d . . . . . H1S1 H 0.180815 0.882070 0.980085 0.051 Uiso 1 1 calc R U . . . H1S2 H 0.205605 0.992350 0.840369 0.051 Uiso 1 1 calc R U . . . H1S3 H 0.380047 0.955510 0.933258 0.051 Uiso 1 1 calc R U . . . H1S H 0.372(9) 0.748(7) 0.914(6) 0.10(3) Uiso 1 1 d . . . . . 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 S1 0.0247(7) 0.0189(7) 0.0173(7) -0.0035(5) -0.0017(5) 0.0000(5) N1 0.012(2) 0.017(2) 0.018(2) -0.004(2) -0.0010(17) -0.0014(16) B3 0.019(3) 0.023(3) 0.022(3) -0.008(3) 0.004(2) -0.005(2) B4 0.014(3) 0.023(4) 0.026(3) -0.006(3) 0.001(2) -0.006(2) B5 0.012(3) 0.019(3) 0.022(3) -0.002(3) 0.000(2) -0.004(2) B6 0.010(3) 0.018(3) 0.023(3) -0.007(3) -0.001(2) 0.002(2) B7 0.015(3) 0.016(3) 0.025(3) -0.003(3) -0.002(2) -0.001(2) B8 0.011(3) 0.022(3) 0.019(3) -0.004(2) 0.000(2) -0.001(2) B9 0.011(3) 0.020(3) 0.020(3) -0.003(3) 0.000(2) -0.005(2) B10 0.017(3) 0.016(3) 0.020(3) -0.006(3) -0.002(2) -0.001(2) B11 0.014(3) 0.021(3) 0.020(3) -0.006(3) -0.001(2) 0.000(2) C1 0.009(2) 0.018(3) 0.016(2) -0.002(2) -0.0029(19) 0.0001(19) C2 0.024(6) 0.030(7) 0.032(6) -0.014(5) -0.007(5) -0.004(5) C2A 0.006(5) 0.014(6) 0.017(5) -0.007(4) 0.005(4) -0.005(4) C3 0.004(2) 0.018(3) 0.018(3) -0.005(2) 0.0003(18) -0.0003(18) C4 0.007(2) 0.016(3) 0.021(3) -0.003(2) -0.0004(19) 0.0007(19) C5 0.009(2) 0.017(3) 0.024(3) -0.005(2) 0.001(2) -0.0004(19) C6 0.022(3) 0.023(3) 0.020(3) -0.001(2) 0.001(2) 0.000(2) C7 0.018(3) 0.023(3) 0.025(3) 0.003(2) 0.004(2) 0.000(2) C8 0.013(3) 0.018(3) 0.032(3) -0.004(2) 0.002(2) -0.001(2) C9 0.015(3) 0.019(3) 0.025(3) -0.007(2) -0.001(2) -0.001(2) O1S 0.036(2) 0.024(2) 0.023(2) -0.0093(19) -0.0042(17) 0.0040(17) C1S 0.047(4) 0.023(3) 0.030(3) -0.007(3) -0.001(3) 0.000(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' S S 0.1246 0.1234 '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' 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 C3 S1 C5 91.0(2) . . ? C3 N1 C4 115.2(4) . . ? C2 B3 B8 104.7(5) . . ? C2A B3 B8 104.2(5) . . ? C2 B3 B4 104.7(5) . . ? C2A B3 B4 60.5(4) . . ? B8 B3 B4 59.1(3) . . ? C2 B3 B7 60.8(5) . . ? C2A B3 B7 104.5(5) . . ? B8 B3 B7 59.0(3) . . ? B4 B3 B7 107.6(4) . . ? C2A B4 B8 100.0(4) . . ? C2A B4 B9 101.3(4) . . ? B8 B4 B9 61.9(3) . . ? C2A B4 B5 57.5(4) . . ? B8 B4 B5 108.0(4) . . ? B9 B4 B5 59.3(3) . . ? C2A B4 B3 55.0(4) . . ? B8 B4 B3 59.0(3) . . ? B9 B4 B3 107.4(4) . . ? B5 B4 B3 105.1(4) . . ? C1 B5 C2A 53.9(3) . . ? C1 B5 B9 103.5(3) . . ? C2A B5 B9 103.6(5) . . ? C1 B5 B10 59.0(3) . . ? C2A B5 B10 102.3(4) . . ? B9 B5 B10 59.6(3) . . ? C1 B5 B4 103.9(3) . . ? C2A B5 B4 60.1(4) . . ? B9 B5 B4 59.9(3) . . ? B10 B5 B4 108.1(4) . . ? C1 B6 C2 54.7(4) . . ? C1 B6 B11 103.7(3) . . ? C2 B6 B11 102.2(5) . . ? C1 B6 B10 59.2(3) . . ? C2 B6 B10 102.2(4) . . ? B11 B6 B10 59.4(3) . . ? C1 B6 B7 104.3(4) . . ? C2 B6 B7 59.0(4) . . ? B11 B6 B7 59.6(3) . . ? B10 B6 B7 107.9(4) . . ? C2 B7 B8 98.7(5) . . ? C2 B7 B11 101.7(5) . . ? B8 B7 B11 62.0(3) . . ? C2 B7 B6 58.7(4) . . ? B8 B7 B6 107.8(4) . . ? B11 B7 B6 59.3(3) . . ? C2 B7 B3 53.1(4) . . ? B8 B7 B3 58.9(3) . . ? B11 B7 B3 107.3(4) . . ? B6 B7 B3 104.5(4) . . ? B3 B8 B4 61.9(3) . . ? B3 B8 B7 62.1(3) . . ? B4 B8 B7 112.4(4) . . ? B3 B8 B9 107.6(4) . . ? B4 B8 B9 59.3(3) . . ? B7 B8 B9 108.0(4) . . ? B3 B8 B11 107.5(4) . . ? B4 B8 B11 107.9(4) . . ? B7 B8 B11 59.1(3) . . ? B9 B8 B11 59.1(3) . . ? B5 B9 B10 60.9(3) . . ? B5 B9 B4 60.8(3) . . ? B10 B9 B4 109.9(4) . . ? B5 B9 B11 107.9(4) . . ? B10 B9 B11 59.3(3) . . ? B4 B9 B11 108.7(3) . . ? B5 B9 B8 106.8(4) . . ? B10 B9 B8 107.7(3) . . ? B4 B9 B8 58.9(3) . . ? B11 B9 B8 60.6(3) . . ? C1 B10 B11 102.6(3) . . ? C1 B10 B9 102.8(3) . . ? B11 B10 B9 61.3(3) . . ? C1 B10 B5 58.0(3) . . ? B11 B10 B5 108.4(4) . . ? B9 B10 B5 59.5(3) . . ? C1 B10 B6 57.5(3) . . ? B11 B10 B6 59.6(3) . . ? B9 B10 B6 108.4(4) . . ? B5 B10 B6 107.5(4) . . ? B10 B11 B6 61.0(3) . . ? B10 B11 B7 110.3(4) . . ? B6 B11 B7 61.1(3) . . ? B10 B11 B9 59.4(3) . . ? B6 B11 B9 107.9(4) . . ? B7 B11 B9 108.7(4) . . ? B10 B11 B8 107.5(4) . . ? B6 B11 B8 106.7(4) . . ? B7 B11 B8 58.8(3) . . ? B9 B11 B8 60.3(3) . . ? C3 C1 C2A 119.3(5) . . ? C3 C1 C2 118.5(5) . . ? C3 C1 B6 115.7(4) . . ? C2A C1 B6 112.6(5) . . ? C2 C1 B6 64.1(4) . . ? C3 C1 B5 119.2(3) . . ? C2A C1 B5 63.1(4) . . ? C2 C1 B5 110.7(5) . . ? B6 C1 B5 116.6(4) . . ? C3 C1 B10 120.5(4) . . ? C2A C1 B10 112.8(5) . . ? C2 C1 B10 112.7(5) . . ? B6 C1 B10 63.3(3) . . ? B5 C1 B10 63.0(3) . . ? C1 C2 B3 115.4(7) . . ? C1 C2 B6 61.2(4) . . ? B3 C2 B6 118.6(7) . . ? C1 C2 B7 112.3(6) . . ? B3 C2 B7 66.1(5) . . ? B6 C2 B7 62.3(4) . . ? C1 C2A B3 114.0(6) . . ? C1 C2A B5 63.0(4) . . ? B3 C2A B5 117.3(6) . . ? C1 C2A B4 113.1(6) . . ? B3 C2A B4 64.5(4) . . ? B5 C2A B4 62.4(4) . . ? N1 C3 C1 124.4(4) . . ? N1 C3 S1 112.3(3) . . ? C1 C3 S1 123.3(3) . . ? C9 C4 C5 121.4(4) . . ? C9 C4 N1 127.3(4) . . ? C5 C4 N1 111.3(4) . . ? C6 C5 C4 120.6(4) . . ? C6 C5 S1 129.2(4) . . ? C4 C5 S1 110.2(3) . . ? C7 C6 C5 118.1(5) . . ? C6 C7 C8 121.4(4) . . ? C9 C8 C7 120.7(4) . . ? C8 C9 C4 117.7(4) . . ? 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 S1 C3 1.710(4) . ? S1 C5 1.739(4) . ? N1 C3 1.313(5) . ? N1 C4 1.394(5) . ? B3 C2 1.587(12) . ? B3 C2A 1.641(11) . ? B3 B8 1.757(7) . ? B3 B4 1.808(7) . ? B3 B7 1.814(8) . ? B4 C2A 1.743(11) . ? B4 B8 1.759(7) . ? B4 B9 1.766(7) . ? B4 B5 1.782(7) . ? B5 C1 1.695(6) . ? B5 C2A 1.697(10) . ? B5 B9 1.756(7) . ? B5 B10 1.780(7) . ? B6 C1 1.682(6) . ? B6 C2 1.727(11) . ? B6 B11 1.759(7) . ? B6 B10 1.783(7) . ? B6 B7 1.791(8) . ? B7 C2 1.732(12) . ? B7 B8 1.760(7) . ? B7 B11 1.765(7) . ? B8 B9 1.812(7) . ? B8 B11 1.817(7) . ? B9 B10 1.756(7) . ? B9 B11 1.791(7) . ? B10 C1 1.713(7) . ? B10 B11 1.755(7) . ? C1 C3 1.450(6) . ? C1 C2A 1.537(9) . ? C1 C2 1.568(10) . ? C4 C9 1.387(6) . ? C4 C5 1.391(6) . ? C5 C6 1.383(6) . ? C6 C7 1.377(6) . ? C7 C8 1.396(6) . ? C8 C9 1.380(6) . ? O1S C1S 1.426(6) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N1 H1N O1S 0.90(5) 1.79(5) 2.684(5) 175(4) . yes