#------------------------------------------------------------------------------ #$Date: 2019-11-11 20:25:40 +0200 (Mon, 11 Nov 2019) $ #$Revision: 227260 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/58/4035847.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_4035847 loop_ _publ_author_name 'Skalenko, Yevhen A.' 'Druzhenko, Tetiana V.' 'Denisenko, Aleksandr V.' 'Samoilenko, Maryna V.' 'Dacenko, Oleksandr P.' 'Trofymchuk, Serhii A.' 'Grygorenko, Oleksandr O.' 'Tolmachev, Andrey A.' 'Mykhailiuk, Pavel K.' _publ_section_title ; [2+2]-Photocycloaddition of N-Benzylmaleimide to Alkenes As an Approach to Functional 3-Azabicyclo[3.2.0]heptanes. ; _journal_issue 12 _journal_name_full 'The Journal of organic chemistry' _journal_page_first 6275 _journal_page_last 6289 _journal_paper_doi 10.1021/acs.joc.8b00077 _journal_volume 83 _journal_year 2018 _chemical_formula_sum 'C15 H19 N O2 S' _chemical_formula_weight 277.37 _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 difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 87.397(8) _cell_angle_beta 77.332(8) _cell_angle_gamma 76.803(9) _cell_formula_units_Z 2 _cell_length_a 6.2978(7) _cell_length_b 8.5419(9) _cell_length_c 13.3191(12) _cell_measurement_reflns_used 1463 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.4 _cell_measurement_theta_min 4.0 _cell_volume 680.59(13) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 16.1827 _diffrn_measured_fraction_theta_full 0.974 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0276 _diffrn_reflns_av_unetI/netI 0.0432 _diffrn_reflns_Laue_measured_fraction_full 0.974 _diffrn_reflns_Laue_measured_fraction_max 0.979 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 6490 _diffrn_reflns_point_group_measured_fraction_full 0.974 _diffrn_reflns_point_group_measured_fraction_max 0.979 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.995 _diffrn_reflns_theta_min 3.402 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.235 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.727 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.353 _exptl_crystal_description plate _exptl_crystal_F_000 296 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.030 _refine_diff_density_max 0.278 _refine_diff_density_min -0.344 _refine_diff_density_rms 0.045 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 248 _refine_ls_number_reflns 3878 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.998 _refine_ls_R_factor_all 0.0571 _refine_ls_R_factor_gt 0.0426 _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^)+(0.0612P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1057 _refine_ls_wR_factor_ref 0.1146 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3031 _reflns_number_total 3878 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jo8b00077_si_002.cif _cod_data_source_block 43 _cod_database_code 4035847 _shelx_shelxl_version_number 2014/7 _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 0.954 _shelx_estimated_absorpt_t_max 0.993 _shelx_hkl_file ; 0 0 2 6528.65 233.656 6 0 0 3 112870. 3065.42 6 0 0 4 56536.7 1621.43 6 0 0 5 78565.4 2236.66 6 0 0 6 42184.3 1304.46 6 0 0 7 259.974 81.1847 6 0 0 8 826.387 133.495 6 0 0 9 296.734 89.4020 6 0 0 10 1535.80 187.455 6 0 0 10 1673.78 199.486 5 0 0 11 7647.39 460.894 5 0 0 12 219.874 88.3193 5 0 0 13 2710.61 291.621 5 0 0 14 464.754 127.133 5 0 0 15 37.4499 80.7232 5 0 0 16 7076.19 544.091 5 0 0 17 260.380 123.290 5 0 0 18 3504.58 405.961 5 0 -1 18 156.494 118.037 5 0 -1 17 3138.42 373.192 5 0 -1 16 514.072 159.713 5 0 -1 15 704.125 165.523 5 0 -1 14 2292.84 280.417 5 0 -1 13 4216.18 364.983 5 0 -1 13 3596.54 340.076 6 0 -1 12 17262.4 817.771 6 0 -1 11 1774.30 226.748 6 0 -1 10 37979.6 1328.61 6 0 -1 9 7279.31 422.168 6 0 -1 8 33702.0 1148.32 6 0 -1 7 55192.5 1687.96 6 0 -1 6 24754.7 843.023 6 0 1 -5 352.598 35.6382 2 0 -1 5 327.751 74.0794 6 0 -1 4 8258.27 277.236 2 0 -1 4 9112.62 344.708 6 0 1 -4 9291.36 284.053 2 0 1 -3 16687.7 477.286 2 0 -1 3 14869.1 473.816 2 0 -1 3 17883.4 523.363 6 0 -1 2 68555.5 1776.97 6 0 1 -2 65689.2 1758.67 2 0 1 -2 67263.3 1778.13 6 0 -1 -2 27801.4 825.696 2 0 1 2 31343.6 854.911 5 0 -1 -2 29720.7 861.857 5 0 1 3 29689.6 839.918 2 0 -1 -3 29834.8 849.823 2 0 1 3 31298.5 900.682 5 0 -1 -4 34124.0 945.782 2 0 1 4 33930.4 939.651 2 0 1 4 32525.6 1022.48 5 0 1 5 87993.9 2378.43 2 0 1 5 88919.5 2503.06 5 0 1 6 153604. 4244.30 5 0 1 7 994.012 124.792 5 0 1 8 25938.7 929.336 5 0 1 9 26601.5 975.296 5 0 1 10 31730.4 1147.19 5 0 1 11 704.237 148.829 5 0 1 12 33506.8 1259.96 5 0 1 13 3131.25 317.156 5 0 1 14 762.811 171.121 5 0 1 15 913.578 176.793 5 0 1 16-28.7098 87.0949 5 0 1 17 2514.93 335.929 5 0 1 18 440.397 168.797 5 0 -2 18 3558.03 425.278 5 0 -2 17 179.394 108.015 5 0 -2 16 803.737 188.842 5 0 -2 15 2966.51 340.325 6 0 -2 15 3344.78 355.779 5 0 -2 14 242.210 134.803 6 0 -2 13 5344.04 421.029 6 0 -2 12 177.849 110.105 6 0 -2 11 3423.96 308.565 6 0 -2 10 15314.9 707.695 6 0 -2 9 4645.01 334.758 6 0 -2 8 6374.47 362.066 6 0 -2 7 6241.51 332.570 6 0 2 -7 6463.96 256.931 2 0 -2 6 31.3332 69.4707 6 0 2 -6 65.5640 27.2725 2 0 2 -5 42539.6 1227.33 2 0 -2 5 42370.0 1287.49 6 0 -2 4 212056. 5628.26 6 0 2 -4 205998. 5586.73 2 0 2 -3 111794. 3017.99 4 0 2 -3 108268. 3014.22 2 0 -2 3 112314. 3025.58 6 0 2 -2 334920. 9101.15 2 0 -2 2 338711. 9091.16 6 0 2 -2 353137. 9084.93 4 0 2 -1 254828. 6682.29 2 0 -2 1 252704. 6655.07 4 0 -2 1 247904. 6612.44 3 0 2 -1 258422. 6688.04 7 0 -2 1 252377. 6659.41 6 0 -2 1 242211. 6660.88 5 0 2 0 575425. 15216.6 5 0 -2 0 585623. 15231.2 5 0 2 0 576000. 15243.3 7 0 2 0 569618. 15238.5 2 0 2 1 470659. 12199.6 2 0 2 1 467251. 12163.1 1 0 2 1 487153. 12193.5 5 0 2 2 5183.98 226.540 5 0 2 2 4702.52 212.441 2 0 2 2 4834.92 193.489 1 0 2 3 42.2913 27.5361 2 0 2 3 85.6294 43.5786 5 0 2 4 658.740 67.4349 2 0 2 4 747.770 93.7966 5 0 2 5 83390.9 2400.79 5 0 2 5 84449.1 2315.96 2 0 2 6 36.0582 25.6213 2 0 2 6 28.3636 46.1111 5 0 2 7 18678.4 706.742 5 0 2 7 18648.1 583.693 2 0 2 8 907.802 137.171 5 0 2 9 2495.88 229.458 5 0 2 10 26230.9 997.914 5 0 2 11 8021.19 477.032 5 0 2 12 367.344 106.150 5 0 2 13-37.1737 86.5747 5 0 2 14 595.247 147.065 5 0 2 15 680.383 168.782 5 0 2 16 4003.14 406.606 5 0 2 17 2348.34 327.697 5 0 2 18 1028.16 238.919 5 0 -3 18 175.095 111.718 5 0 -3 17 373.982 145.273 5 0 -3 16 571.190 181.937 6 0 -3 16 711.991 190.614 5 0 -3 15 237.789 125.618 6 0 -3 14 7.92547 97.3668 6 0 -3 13 1653.91 241.629 6 0 -3 12 16371.8 809.809 6 0 -3 11 4877.77 389.044 6 0 -3 10 155.871 117.046 6 0 -3 9 2163.52 218.718 6 0 -3 8 17.8480 81.8281 6 0 3 -8-47.9871 36.8247 2 0 -3 7 6772.37 366.749 6 0 3 -7 6727.72 310.531 2 0 3 -6 66155.4 1918.86 2 0 -3 6 67378.3 1984.09 6 0 -3 5 10949.8 445.362 6 0 3 -5 10886.3 432.375 4 0 3 -5 10445.2 419.727 2 0 3 -4 30956.7 974.260 2 0 -3 4 31497.9 981.503 6 0 3 -4 31147.5 965.460 4 0 -3 3 43579.7 1277.94 6 0 3 -3 43450.0 1260.02 4 0 3 -3 42036.7 1285.42 2 0 -3 2 9433.34 338.261 3 0 3 -2 10688.0 418.922 7 0 -3 2 11070.5 392.057 6 0 3 -2 11290.8 413.558 2 0 3 -1 82839.5 2280.49 5 0 3 -1 83963.4 2327.59 7 0 3 -1 82849.0 2318.68 2 0 3 0 21019.9 692.391 2 0 3 0 21115.4 666.681 5 0 3 0 20583.5 694.357 7 0 3 1 604.849 72.7121 5 0 3 1 528.482 75.2546 2 0 3 2 1033.49 100.905 5 0 3 2 870.453 95.4792 2 0 3 2 1060.08 86.0711 1 0 3 3 3338.17 174.705 1 0 3 3 3484.80 207.432 5 0 3 3 3293.51 191.663 2 0 3 4 10.7877 35.3709 1 0 3 4 66.6754 50.5555 5 0 3 4-14.3356 41.3692 2 0 3 5 7124.40 353.464 5 0 3 5 7352.60 318.944 1 0 3 5 6978.94 313.084 2 0 3 6 84947.8 2492.01 5 0 3 6 85858.8 2407.41 2 0 3 7 22614.4 742.375 2 0 3 7 22595.5 838.786 5 0 3 8 6863.09 302.200 2 0 3 8 6996.91 395.363 5 0 3 9 173.190 82.7281 5 0 3 10 31179.2 1163.68 5 0 3 11 9175.34 528.595 5 0 3 12 2196.35 262.177 5 0 3 13 2986.99 312.160 5 0 3 14 2193.89 274.912 5 0 3 15 5732.72 475.476 5 0 3 16 272.418 107.449 5 0 3 17 4245.27 444.045 5 0 -4 18 4.08999 82.9397 5 0 -4 17 407.981 176.686 5 0 -4 17-196.397 116.228 6 0 -4 16 196.923 122.684 6 0 -4 15 1759.80 272.155 6 0 -4 14 1651.48 265.422 6 0 -4 13 4358.10 393.142 6 0 -4 12 3144.81 326.627 6 0 -4 11-19.0312 87.0912 6 0 -4 10 777.827 169.816 6 0 4 -9 9607.96 434.059 2 0 -4 9 10800.8 542.293 6 0 4 -8 5921.52 316.834 2 0 -4 8 5967.26 369.987 6 0 4 -8 5903.85 349.087 4 0 -4 7 2644.09 224.904 6 0 4 -7 2456.83 191.887 2 0 4 -7 2752.03 210.220 4 0 4 -6 456.275 83.1063 2 0 4 -6 502.404 95.8042 4 0 -4 6 672.897 112.759 6 0 -4 5 21679.0 769.683 6 0 4 -5 21503.6 768.794 2 0 4 -5 21465.5 744.808 4 0 4 -4 833.110 96.1203 4 0 4 -4 795.009 106.542 2 0 4 -4 754.049 111.205 7 0 -4 4 609.342 86.8186 6 0 4 -3 6456.91 328.466 2 0 4 -3 6373.11 335.858 7 0 -4 3 7063.07 325.279 6 0 4 -2 28775.2 911.754 7 0 -4 2 28498.3 859.237 6 0 4 -2 28981.0 895.045 2 0 4 -1 2863.41 204.356 7 0 4 -1 2710.41 171.538 5 0 4 -1 2866.16 196.588 2 0 4 0 3687.31 205.667 5 0 4 0 3610.30 231.664 7 0 4 0 3405.74 219.744 2 0 4 1-16.4356 32.7815 5 0 4 1-27.4679 37.0645 2 0 4 2 3322.83 198.785 5 0 4 2 2372.90 102.514 3 0 4 2 2998.20 195.188 2 0 4 3 262.265 61.7552 5 0 4 3 425.558 75.7975 2 0 4 3 285.703 49.7785 1 0 4 4 1678.16 155.839 5 0 4 4 1551.25 125.625 1 0 4 4 1399.21 142.141 2 0 4 5 14744.3 604.025 5 0 4 5 14176.0 531.755 1 0 4 5 14739.3 566.864 2 0 4 6 58331.6 1801.70 5 0 4 6 57010.8 1709.25 1 0 4 6 57953.3 1727.51 2 0 4 7 7945.73 439.348 5 0 4 7 7984.18 373.168 2 0 4 7 8048.66 383.749 1 0 4 8 2930.59 208.908 2 0 4 8 2895.95 260.120 5 0 4 8 3115.19 221.653 1 0 4 9 5002.77 356.527 5 0 4 9 4802.92 270.458 2 0 4 10 2535.90 258.645 5 0 4 11 21755.6 947.471 5 0 4 12 178.553 119.054 5 0 4 13-82.1718 76.7999 5 0 4 14 871.491 174.585 5 0 4 15 156.764 109.174 5 0 4 16 217.761 103.349 5 0 4 17 87.1861 92.5289 5 0 -5 17 79.5379 105.270 6 0 5 -16 103.665 65.8364 4 0 -5 16 86.8334 110.847 6 0 -5 15 22.3231 94.8421 6 0 5 -15 189.026 92.6996 4 0 5 -14 2039.36 262.754 4 0 -5 14 1760.46 258.049 6 0 -5 13 3301.61 341.309 6 0 5 -13 3198.73 316.218 4 0 5 -12 2163.47 247.100 4 0 -5 12 2283.50 283.631 6 0 5 -11 281.921 94.5247 4 0 -5 11 181.617 107.304 6 0 -5 10 3351.47 304.658 6 0 5 -10 3271.19 277.024 4 0 5 -9-2.10844 39.4315 2 0 5 -9-16.6436 42.5923 4 0 -5 9 29.9216 93.4347 6 0 5 -8 8961.75 456.983 4 0 5 -8 8632.48 441.025 2 0 -5 8 9762.35 511.063 6 0 5 -7 94.6179 50.8302 2 0 -5 7 78.8405 93.3838 6 0 5 -7 9.32917 50.3728 4 0 5 -6 12021.8 583.332 7 0 5 -6 11933.0 517.022 4 0 -5 6 13047.8 559.828 6 0 5 -6 12269.7 546.325 2 0 -5 5 4204.20 275.640 6 0 5 -5 4140.67 277.877 2 0 5 -5 4101.39 250.907 4 0 5 -5 4434.82 301.666 7 0 5 -4 10022.1 500.757 7 0 5 -4 10749.3 494.145 2 0 -5 4 11164.1 480.475 6 0 -5 3 68755.7 1998.26 6 0 5 -3 64233.8 2034.10 7 0 5 -3 67448.2 2024.03 2 0 5 -2 539.125 98.3159 7 0 5 -2 517.482 105.934 2 0 -5 2 329.539 37.4514 3 0 -5 2 544.465 88.6113 6 0 5 -1 34232.5 1111.46 2 0 5 -1 32201.6 1047.67 5 0 5 -1 32277.4 1112.24 7 0 5 0 135.718 55.4936 5 0 5 0 155.901 59.5018 2 0 5 1 773.604 101.611 5 0 5 1 736.945 112.559 2 0 5 2 837.159 112.978 5 0 5 2 963.534 129.932 2 0 5 3 1839.11 170.336 5 0 5 3 1921.02 180.079 2 0 5 3 1154.38 73.9746 3 0 5 4 27779.7 893.611 1 0 5 4 26467.7 953.136 5 0 5 4 27368.6 960.969 2 0 5 5 10925.4 455.612 1 0 5 5 11309.9 525.221 5 0 5 5 11482.6 511.420 2 0 5 6 6140.15 374.215 5 0 5 6 6236.69 350.415 2 0 5 6 5911.52 313.157 1 0 5 7-9.59975 63.0189 5 0 5 7-27.3798 49.0991 2 0 5 7 58.5998 50.5890 1 0 5 8 1386.57 151.551 1 0 5 8 1296.64 146.149 2 0 5 8 1517.89 188.424 5 0 5 9 45982.9 1560.45 5 0 5 9 42205.6 1395.03 2 0 5 9 43511.2 1416.22 1 0 5 10 11224.2 536.069 1 0 5 10 11750.0 637.301 5 0 5 11 1346.63 209.309 5 0 5 11 1074.21 148.278 1 0 5 12-1.46605 62.9285 5 0 5 12 63.8390 68.5408 1 0 5 13 231.367 72.0714 1 0 5 13 143.322 96.3313 5 0 5 14 267.809 92.9794 5 0 5 15 9938.37 695.204 5 0 5 16 738.442 195.273 5 0 -6 15 77.7886 85.2209 6 0 -6 14 478.214 146.076 6 0 -6 13 1146.42 218.233 6 0 6 -13 1062.46 177.821 4 0 -6 12 201.510 139.671 6 0 6 -12 94.8498 71.9600 4 0 -6 11 6571.07 476.843 6 0 6 -11 6472.77 432.932 4 0 6 -10 209.700 83.3465 2 0 6 -10 263.140 92.8266 4 0 -6 10 225.146 105.578 6 0 -6 9 6306.46 426.984 6 0 6 -9 5806.62 379.355 2 0 6 -9 5913.71 377.411 4 0 6 -9 6176.55 453.467 7 0 6 -8 14118.5 645.566 2 0 6 -8 13528.4 615.354 4 0 -6 8 14924.4 687.335 6 0 6 -8 13654.3 701.015 7 0 6 -7 2955.45 257.685 2 0 -6 7 3247.65 273.254 6 0 6 -7 2953.44 280.365 7 0 6 -7 2731.54 226.881 4 0 -6 6 294.219 103.832 6 0 6 -6 254.608 79.2195 2 0 6 -6 384.154 118.896 7 0 6 -5 8540.41 461.164 2 0 6 -5 7855.16 474.733 7 0 -6 5 9263.40 460.431 6 0 6 -4 49686.4 1610.92 2 0 6 -4 46436.9 1625.41 7 0 -6 4 51249.8 1588.20 6 0 -6 3 2831.59 224.409 6 0 6 -3 3154.58 251.852 2 0 6 -3 2833.12 249.415 7 0 6 -2 36.9147 63.8370 7 0 6 -2-63.8765 49.8011 2 0 -6 2-64.9743 52.1121 6 0 6 -1 9583.22 484.684 2 0 6 -1 9176.75 491.874 7 0 6 0 4492.92 280.193 5 0 6 0 4783.10 322.276 2 0 6 1 2849.00 242.758 2 0 6 1 2443.11 202.437 5 0 6 2 22.2377 61.1989 2 0 6 2 82.5754 45.1494 5 0 6 3 5264.17 337.782 2 0 6 3 4873.19 311.091 5 0 6 4 3244.98 264.318 2 0 6 4 3048.65 251.680 5 0 6 5 15.3052 45.4889 2 0 6 5 100.342 64.1006 5 0 6 5-46.3378 42.7263 1 0 6 6 2195.27 211.422 2 0 6 6 1968.96 171.948 1 0 6 6 2117.47 218.000 5 0 6 7 11331.9 586.815 5 0 6 7 11649.8 556.266 2 0 6 7 11232.0 501.778 1 0 6 8 3809.21 323.214 5 0 6 8 3444.59 251.092 1 0 6 8 3775.71 285.698 2 0 6 9 10826.2 518.300 1 0 6 9 11285.9 623.675 5 0 6 9 11060.1 540.815 2 0 6 10 68.7761 89.4204 5 0 6 10 156.482 59.8873 1 0 6 11 10083.4 624.332 5 0 6 12 3341.85 349.748 5 0 6 13-8.74403 99.7314 5 0 6 14 3375.03 385.753 5 0 6 15 1193.38 238.426 5 0 7 -14 891.561 220.983 7 0 7 -13 2570.69 343.374 7 0 -7 13 2565.74 329.065 6 0 7 -12 489.085 161.513 7 0 -7 12 187.066 99.0443 6 0 -7 11 925.306 188.292 6 0 7 -11 1101.72 204.716 7 0 7 -10-30.3700 39.5206 4 0 7 -10 20.9390 42.2413 2 0 -7 10 25.5730 98.0543 6 0 7 -10-86.7021 94.2592 7 0 -7 9 1723.23 234.060 6 0 7 -9 1625.00 203.413 2 0 7 -9 1500.94 187.537 4 0 7 -9 1606.51 242.974 7 0 7 -8 2366.50 248.700 2 0 7 -8 2365.72 280.015 7 0 -7 8 2454.16 268.768 6 0 7 -7 3282.45 321.863 7 0 7 -7 3660.37 309.552 2 0 -7 7 3975.54 324.250 6 0 7 -6 3395.92 317.664 7 0 -7 6 3459.12 293.331 6 0 7 -6 3052.44 277.486 2 0 7 -5 289.629 97.4335 7 0 -7 5 393.735 100.676 6 0 7 -5 418.549 102.807 2 0 7 -4 1939.10 230.389 7 0 7 -4 2119.43 227.079 2 0 -7 4 2485.64 232.348 6 0 7 -3 18865.7 860.797 7 0 7 -3 21168.7 862.324 2 0 -7 3 20910.2 830.333 6 0 7 -2 1596.46 192.210 2 0 7 -2 1634.01 206.537 7 0 -7 2 1608.94 185.136 6 0 -7 1 3659.33 281.127 6 0 7 -1 3564.10 300.189 2 0 7 0 2133.79 201.027 5 0 7 0 2076.21 218.635 2 0 7 1 4956.95 350.649 2 0 7 1 4419.29 303.310 5 0 7 2 21642.9 852.016 5 0 7 2 22702.6 910.044 2 0 7 3 953.576 156.739 2 0 7 3 819.850 129.136 5 0 7 4 11013.3 571.544 2 0 7 4 10508.2 535.896 5 0 7 5 17734.7 772.471 2 0 7 5 16478.4 749.094 5 0 7 6 3561.99 298.406 2 0 7 6 3537.97 296.893 5 0 7 7 14117.1 638.233 1 0 7 7 16082.8 746.569 5 0 7 7 16252.2 731.720 2 0 7 8 308.067 107.551 2 0 7 8 132.347 63.5233 5 0 7 9 8841.66 511.815 2 0 7 9 9716.39 584.291 5 0 7 10 863.451 179.564 5 0 7 11 2129.65 278.363 5 0 7 12 1497.53 244.509 5 0 7 13 1075.38 217.981 5 0 7 14 443.185 153.150 5 0 8 -13 1878.59 303.400 7 0 8 -12 464.423 154.083 7 0 8 -11 1078.19 230.852 7 0 -8 10 2845.29 317.374 6 0 8 -10 2904.64 350.288 7 0 8 -9 2180.56 296.076 7 0 -8 9 2005.83 265.478 6 0 8 -9 1832.39 234.227 2 0 8 -8 9155.05 562.928 2 0 8 -8 9053.56 614.634 7 0 -8 8 9057.56 565.015 6 0 8 -7 5690.16 427.259 2 0 -8 7 6049.51 432.820 6 0 8 -7 5939.79 477.337 7 0 -8 6 1411.97 201.039 6 0 8 -6 1553.16 216.751 2 0 8 -6 1574.45 236.722 7 0 8 -5 130.311 90.5947 7 0 -8 5 96.6306 84.0542 6 0 8 -5-41.6895 60.2977 2 0 8 -4 9782.44 595.316 7 0 8 -4 9685.74 567.021 2 0 -8 4 10234.8 559.907 6 0 8 -3 11784.8 635.280 2 0 8 -3 11637.1 656.221 7 0 -8 3 12473.5 628.718 6 0 8 -2 3821.44 329.247 2 0 -8 2 3816.99 311.488 6 0 -8 1 2756.43 268.023 6 0 8 -1 2535.16 264.967 2 0 8 0 551.991 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612.574 122.287 2 1 7 2 530.520 111.732 5 1 7 3 47.4850 56.8526 5 1 7 3 34.1568 58.7772 2 1 7 4 2603.14 247.770 5 1 7 4 3008.39 267.225 2 1 7 5 139.454 75.2209 5 1 7 5 179.988 78.4938 2 1 7 6 274.385 77.3482 5 1 7 7 5613.08 403.421 5 1 7 8 1542.26 211.389 5 1 7 9 1908.00 245.273 5 1 7 10 55.2446 68.9842 5 1 7 11 4165.00 384.840 5 1 7 12 3711.80 381.813 5 1 7 13 6006.98 511.615 5 1 7 14 251.288 120.548 5 1 7 15 890.813 211.365 5 -1 -8 14 480.576 193.813 6 -1 -8 13 359.561 153.707 6 1 8 -13 478.409 182.633 7 -1 -8 12 269.727 154.283 6 1 8 -12 169.730 122.313 7 1 8 -11 133.775 107.177 7 -1 -8 11-219.293 136.199 6 1 8 -10 4049.89 418.029 7 -1 -8 10 4068.99 416.484 6 1 8 -9 2280.30 290.639 7 -1 -8 9 2398.65 318.643 6 1 8 -8 936.496 192.711 7 -1 -8 8 753.825 163.409 6 1 8 -7 363.492 139.983 7 -1 -8 7 479.973 155.861 6 1 8 -6 3272.44 332.260 7 -1 -8 6 3586.59 343.259 6 -1 -8 5-53.1200 76.3277 6 1 8 -5 52.4599 80.9154 7 1 8 -4 614.448 155.693 7 1 8 -4 733.908 149.210 2 -1 -8 4 856.993 162.606 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58.2385 7 -2 6 -6 33.1234 84.1867 2 -2 6 -7 180.023 73.4118 2 -2 6 -7 213.215 94.8602 7 -2 6 -8 1743.79 227.195 7 -2 6 -8 1672.56 209.592 2 -2 6 -9 1685.34 240.168 7 -2 6 -9 1466.19 187.750 2 -2 6 -9 1534.46 209.341 4 -2 6 -10 669.722 137.352 2 -2 6 -10 969.855 192.808 7 -2 6 -10 694.015 152.822 4 -2 6 -11 248.594 79.4721 2 -2 6 -11 360.082 115.546 4 -2 6 -12 173.705 105.693 4 -2 6 -13 1776.01 257.946 4 -2 6 -14 256.144 122.552 4 -2 6 -15 21.0462 95.4396 4 -2 6 -16 87.0588 77.1674 4 -2 5 15 2642.19 324.993 1 -2 5 14 27.7400 65.0313 5 -2 5 14 238.799 87.4794 1 -2 5 13-89.0403 89.9755 5 -2 5 13 107.545 99.3333 1 -2 5 12 415.254 122.902 1 -2 5 12 442.347 145.548 5 -2 5 11 819.662 159.591 5 -2 5 11 806.550 167.966 1 -2 5 10 1133.65 191.163 5 -2 5 10 870.398 157.396 1 -2 5 9-20.2594 46.0438 2 -2 5 9 83.8930 61.4779 1 -2 5 9 139.990 90.2736 5 -2 5 8 2252.80 217.442 2 -2 5 8 2470.13 254.783 5 -2 5 8 2450.48 248.022 1 -2 5 7 3203.57 279.389 1 -2 5 7 3142.90 261.361 2 -2 5 7 2772.31 259.785 5 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3628.72 280.370 6 2 5 -3 99.8903 64.9216 7 -2 -5 3-55.7203 93.5836 6 2 5 -2 46679.7 1496.87 7 -2 -5 2 46001.3 1498.65 6 2 5 -1 59216.5 1817.07 7 -2 -5 1 58073.8 1812.96 6 -2 -5 0 2378.38 100.520 4 -2 -5 0 3013.53 231.497 6 -2 -5 -1 4407.35 210.206 3 2 5 1 4527.28 278.631 5 -2 -5 -2 9371.19 328.721 3 2 5 2 9754.90 432.427 5 -2 -5 -2 7194.34 263.436 1 -2 -5 -3 4823.39 232.616 3 2 5 3 4972.12 301.808 5 2 5 4 46971.7 1520.52 5 -2 -5 -4 47684.1 1410.07 3 2 5 5 22883.3 868.332 5 2 5 6 25519.0 956.854 5 2 5 7 52633.2 1621.69 5 2 5 7 47367.8 1347.61 1 2 5 8 29081.6 895.146 1 2 5 8 33041.9 1151.49 5 2 5 9 9473.48 382.833 1 2 5 9 10641.0 563.402 5 2 5 10 261.220 105.097 5 2 5 11 669.273 138.081 5 2 5 12 4004.71 366.644 5 2 5 13 1134.37 202.664 5 2 5 14-83.1622 79.3456 5 2 5 15 603.078 160.513 5 2 5 16 53.8236 80.5481 5 2 5 17 108.365 88.7932 5 -2 -6 15-147.425 154.495 6 -2 -6 14 458.806 191.976 6 -2 -6 13 1067.91 238.378 6 -2 -6 12 272.100 160.936 6 2 6 -11 947.696 208.010 7 -2 -6 11 717.649 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5093.89 399.087 5 2 7 9 8560.26 545.425 5 2 7 10 133.299 89.7075 5 2 7 11 481.088 142.209 5 2 7 12 1006.48 178.780 5 2 7 13 430.640 136.030 5 2 7 14 1594.72 263.975 5 2 7 15 97.5974 127.402 5 -2 -8 14 64.3645 122.639 6 -2 -8 13 346.038 175.047 6 -2 -8 12 1412.34 278.107 6 2 8 -12 1214.35 246.388 7 2 8 -11 338.030 145.295 7 -2 -8 11 361.488 165.090 6 2 8 -10 46.8256 71.9439 7 -2 -8 10-19.2566 148.876 6 -2 -8 9 388.068 193.894 6 2 8 -9 125.615 111.843 7 2 8 -8 5396.40 467.224 7 -2 -8 8 5907.95 504.586 6 2 8 -7 4893.82 436.702 7 -2 -8 7 4472.05 410.992 6 2 8 -6 7933.79 550.583 7 -2 -8 6 8251.39 565.221 6 2 8 -5 2911.27 311.861 7 -2 -8 5 3235.90 332.645 6 2 8 -4 194.627 105.524 7 -2 -8 4 83.6118 114.093 6 2 8 -3 3522.37 338.653 7 -2 -8 3 4103.50 367.045 6 -2 -8 2-131.298 82.9349 6 -2 -8 1 15334.9 765.629 6 -2 -8 0 4430.10 370.945 6 2 8 1 9987.75 548.269 5 2 8 2 7636.35 469.827 5 2 8 3 426.017 114.001 5 2 8 4 3529.02 320.826 5 2 8 5 559.019 145.318 5 2 8 6 7156.49 477.960 5 2 8 7 69.3277 51.7940 5 2 8 8 179.123 80.2674 5 2 8 9 5033.77 427.936 5 2 8 10 3063.85 331.239 5 2 8 11 99.7181 75.1594 5 2 8 12 57.0429 63.9926 5 2 8 13 111.116 74.3120 5 2 8 14 2347.31 335.153 5 -2 -9 12 671.377 208.597 6 2 9 -11 1441.90 272.407 7 -2 -9 11 1147.73 258.326 6 2 9 -10 118.864 122.249 7 -2 -9 10-151.058 158.642 6 2 9 -9-149.226 103.201 7 -2 -9 9 527.813 196.512 6 2 9 -8 2509.89 328.512 7 -2 -9 8 2018.34 303.369 6 2 9 -7 7054.71 558.187 7 -2 -9 7 7106.49 562.390 6 -2 -9 6-49.7989 125.844 6 2 9 -6 70.4687 68.3900 7 2 9 -5 314.656 120.097 7 -2 -9 5 665.044 184.302 6 2 9 -4 2733.71 315.127 7 -2 -9 4 2564.27 305.383 6 -2 -9 3 566.632 156.456 6 2 9 -3 641.414 147.329 7 -2 -9 2 775.015 181.901 6 -2 -9 1 2443.92 291.297 6 -2 -9 0 113.293 85.0108 6 -2 -9 -1 136.486 90.8276 6 2 9 2 36.6070 75.9583 5 2 9 3 824.295 172.281 5 2 9 4 7276.81 492.411 5 2 9 5 456.742 125.032 5 2 9 6-141.232 81.8014 5 2 9 7 2310.51 282.436 5 2 9 8-25.6040 63.4010 5 2 9 9 661.905 165.550 5 2 9 10-96.7189 89.7590 5 2 9 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84.3844 2 -3 5 7 97.0675 71.4495 1 -3 5 6 327.852 102.199 1 -3 5 6 290.879 93.1789 5 -3 5 6 204.429 81.7532 2 -3 5 5 822.768 148.907 2 -3 5 5 797.488 125.463 5 -3 5 5 749.200 133.462 1 -3 5 4 91.1562 35.6412 5 -3 5 4 28.1109 75.5167 1 -3 5 4 161.794 105.713 2 -3 5 3 1723.46 205.672 2 -3 5 3 1218.67 134.797 5 -3 5 3 1552.34 189.777 1 -3 5 2 1462.68 196.620 1 -3 5 2 1983.22 217.414 2 -3 5 2 1550.93 139.382 5 -3 5 1 5096.41 350.354 2 -3 5 1 4187.17 251.793 3 -3 5 1 4064.18 222.502 5 -3 5 0 3924.67 307.094 2 -3 5 0 3341.86 212.195 3 -3 5 -1 10832.5 549.150 2 -3 5 -1 10362.5 451.819 3 -3 5 -2 1204.94 124.432 3 -3 5 -2 1408.61 183.420 2 -3 5 -3 5382.82 342.214 7 -3 5 -3 5965.40 391.001 2 -3 5 -3 5922.01 308.270 3 -3 5 -4 14889.0 657.455 7 -3 5 -4 16178.6 711.832 2 -3 5 -4 15024.6 598.302 3 -3 5 -5 3036.58 258.959 7 -3 5 -5 3067.75 276.495 2 -3 5 -5 2830.16 215.143 3 -3 5 -6 7270.42 437.390 7 -3 5 -6 7895.74 468.077 2 -3 5 -6 7451.33 400.761 3 -3 5 -7-53.1829 65.7208 7 -3 5 -7-37.9627 58.4298 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150.296 3 -8 -5 -6 1153.31 215.928 3 -8 -5 -7 214.526 109.991 3 -8 -5 -8 133.669 106.284 3 -8 -5 -9 1044.66 225.075 3 -8 -5 -10 57.1023 80.5892 3 -8 -5 -11 708.796 173.751 3 -8 -6 3 564.028 194.461 6 -8 -6 3 473.941 146.186 3 -8 -6 2 800.351 208.903 6 -8 -6 2 1113.49 220.433 3 -8 -6 1 3167.46 389.158 6 -8 -6 1 3285.15 367.276 3 -8 -6 0 715.305 198.388 6 -8 -6 0 131.607 92.5916 3 -8 -6 -1 675.799 179.505 6 -8 -6 -1 595.980 157.864 3 -8 -6 -2 87.6372 89.0812 6 -8 -6 -2 103.030 95.8062 3 -8 -6 -3 222.743 125.848 6 -8 -6 -3 403.760 139.955 3 -8 -6 -4 709.050 164.024 6 -8 -6 -4 722.197 168.971 3 -8 -6 -5 95.1868 105.509 3 -8 -6 -5 18.7988 79.6458 6 -8 -6 -6 178.079 103.875 3 -8 -6 -6-13.2201 66.5029 6 -8 -6 -7-11.3310 57.9921 3 -8 -6 -8-111.518 100.872 3 -8 -6 -9-101.875 99.5546 3 -8 -6 -10-113.191 78.0525 3 -8 -6 -11 930.561 204.216 3 -8 -7 3 151.808 77.7987 3 -8 -7 2-30.8659 116.936 6 -8 -7 2 31.2248 68.8308 3 -8 -7 1 286.926 141.364 6 -8 -7 1 253.032 114.434 3 -8 -7 0 2238.16 337.041 6 -8 -7 0 2223.89 301.379 3 -8 -7 -1 271.597 163.563 6 -8 -7 -1 227.295 95.6868 3 -8 -7 -2 267.885 140.533 6 -8 -7 -2 151.711 78.8971 3 -8 -7 -3-85.2649 95.9672 6 -8 -7 -3 131.383 77.8799 3 -8 -7 -4 243.763 128.543 3 -8 -7 -4 25.9171 74.7967 6 -8 -7 -5 113.755 87.1392 3 -8 -7 -5 106.203 95.8008 6 -8 -7 -6 387.643 118.835 3 -8 -7 -6 485.471 167.731 6 -8 -7 -7 396.107 132.923 3 -8 -7 -7 253.303 117.405 6 -8 -7 -8 40.5982 57.1371 3 -8 -7 -8-19.1358 64.2888 6 -8 -7 -9 629.206 169.804 3 -8 -7 -10 435.113 147.348 3 -8 -7 -11 609.629 160.415 3 -8 -8 -1 347.910 142.814 6 -8 -8 -2 349.931 157.709 6 -8 -8 -3 50.1912 78.9893 6 -8 -8 -4 174.782 99.8583 6 -8 -8 -5 823.130 202.785 6 -8 -8 -6 698.661 207.555 6 -8 -8 -7 28.3598 75.7154 6 -8 -8 -8 204.698 114.024 6 -9 -1 0-156.876 97.8107 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 8068 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 S1 S 0.34828(6) 0.29121(4) 0.47525(3) 0.04290(12) Uani 1 1 d O1 O 0.2366(2) 0.16327(15) 0.47015(10) 0.0639(3) Uani 1 1 d O2 O 0.3035(2) 0.37224(14) 0.57258(9) 0.0587(3) Uani 1 1 d N1 N 0.82330(17) 0.25189(13) 0.07773(8) 0.0344(2) Uani 1 1 d C1 C 0.6394(3) 0.2217(2) 0.42393(12) 0.0455(3) Uani 1 1 d H1A H 0.690(3) 0.121(2) 0.4502(15) 0.058(5) Uiso 1 1 d H1B H 0.706(3) 0.298(2) 0.4496(14) 0.048(4) Uiso 1 1 d C2 C 0.6605(2) 0.22724(15) 0.30729(10) 0.0357(3) Uani 1 1 d H2 H 0.705(3) 0.1148(19) 0.2775(13) 0.045(4) Uiso 1 1 d C3 C 0.8065(2) 0.33740(16) 0.24535(10) 0.0362(3) Uani 1 1 d H3 H 0.872(3) 0.3959(18) 0.2895(13) 0.041(4) Uiso 1 1 d C4 C 0.9673(2) 0.26361(19) 0.14904(11) 0.0395(3) Uani 1 1 d H4A H 1.054(3) 0.1588(19) 0.1595(12) 0.041(4) Uiso 1 1 d H4B H 1.072(3) 0.339(2) 0.1198(14) 0.054(5) Uiso 1 1 d C5 C 0.6531(2) 0.40309(17) 0.09252(11) 0.0399(3) Uani 1 1 d H5A H 0.525(3) 0.3950(19) 0.0658(13) 0.047(4) Uiso 1 1 d H5B H 0.711(3) 0.497(2) 0.0504(13) 0.048(4) Uiso 1 1 d C6 C 0.6006(2) 0.43782(15) 0.20699(11) 0.0372(3) Uani 1 1 d H6 H 0.554(3) 0.559(2) 0.2218(13) 0.047(4) Uiso 1 1 d C7 C 0.4490(2) 0.33939(16) 0.27713(10) 0.0362(3) Uani 1 1 d H7 H 0.367(2) 0.2796(18) 0.2418(13) 0.040(4) Uiso 1 1 d C8 C 0.3027(2) 0.42805(18) 0.37368(11) 0.0434(3) Uani 1 1 d H8A H 0.346(3) 0.529(2) 0.3900(15) 0.059(5) Uiso 1 1 d H8B H 0.143(3) 0.457(2) 0.3765(15) 0.059(5) Uiso 1 1 d C9 C 0.9560(2) 0.2264(2) -0.02697(11) 0.0426(3) Uani 1 1 d H9A H 1.014(3) 0.322(2) -0.0474(14) 0.053(5) Uiso 1 1 d H9B H 1.081(3) 0.125(2) -0.0277(13) 0.054(5) Uiso 1 1 d C10 C 0.8376(2) 0.19298(15) -0.10779(10) 0.0352(3) Uani 1 1 d C11 C 0.6407(2) 0.13821(16) -0.08460(11) 0.0381(3) Uani 1 1 d H11 H 0.569(3) 0.128(2) -0.0148(16) 0.064(5) Uiso 1 1 d C12 C 0.5519(2) 0.09342(17) -0.16252(11) 0.0414(3) Uani 1 1 d H12 H 0.417(3) 0.0548(19) -0.1414(13) 0.046(4) Uiso 1 1 d C13 C 0.6569(3) 0.10212(18) -0.26446(12) 0.0443(3) Uani 1 1 d H13 H 0.599(3) 0.070(2) -0.3191(15) 0.060(5) Uiso 1 1 d C14 C 0.8510(3) 0.15968(18) -0.28877(11) 0.0458(3) Uani 1 1 d H14 H 0.929(3) 0.171(2) -0.3564(15) 0.055(5) Uiso 1 1 d C15 C 0.9397(2) 0.20588(17) -0.21144(11) 0.0417(3) Uani 1 1 d H15 H 1.068(3) 0.246(2) -0.2261(13) 0.051(4) 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 0.0492(2) 0.0458(2) 0.03269(19) -0.00455(13) -0.00054(13) -0.01550(15) O1 0.0772(8) 0.0626(7) 0.0549(8) -0.0055(5) 0.0047(6) -0.0388(6) O2 0.0711(7) 0.0670(7) 0.0350(6) -0.0115(5) -0.0008(5) -0.0171(6) N1 0.0318(5) 0.0421(6) 0.0291(5) -0.0011(4) -0.0060(4) -0.0083(4) C1 0.0496(8) 0.0491(8) 0.0352(7) 0.0059(6) -0.0096(6) -0.0062(6) C2 0.0391(6) 0.0318(6) 0.0350(7) -0.0013(5) -0.0074(5) -0.0058(5) C3 0.0370(6) 0.0407(6) 0.0338(7) -0.0021(5) -0.0106(5) -0.0118(5) C4 0.0322(6) 0.0513(8) 0.0354(7) -0.0018(5) -0.0078(5) -0.0089(6) C5 0.0426(7) 0.0414(7) 0.0348(7) 0.0056(5) -0.0116(5) -0.0057(5) C6 0.0418(7) 0.0320(6) 0.0367(7) -0.0005(5) -0.0077(5) -0.0067(5) C7 0.0355(6) 0.0413(7) 0.0331(7) -0.0030(5) -0.0090(5) -0.0087(5) C8 0.0360(7) 0.0490(8) 0.0411(8) -0.0052(6) -0.0045(5) -0.0039(6) C9 0.0381(7) 0.0577(8) 0.0332(7) -0.0022(6) -0.0017(5) -0.0180(6) C10 0.0358(6) 0.0369(6) 0.0304(6) 0.0006(5) -0.0028(5) -0.0070(5) C11 0.0401(6) 0.0422(7) 0.0298(7) -0.0004(5) -0.0010(5) -0.0108(5) C12 0.0387(7) 0.0438(7) 0.0410(8) -0.0039(5) -0.0064(5) -0.0091(6) C13 0.0514(8) 0.0464(7) 0.0348(7) -0.0046(5) -0.0121(6) -0.0070(6) C14 0.0536(8) 0.0504(8) 0.0268(7) 0.0028(5) -0.0007(6) -0.0063(6) C15 0.0396(7) 0.0479(8) 0.0339(7) 0.0030(5) 0.0009(5) -0.0114(6) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O2 S1 O1 117.26(8) O2 S1 C8 111.97(7) O1 S1 C8 108.80(8) O2 S1 C1 112.46(8) O1 S1 C1 109.17(8) C8 S1 C1 94.86(7) C9 N1 C5 114.05(11) C9 N1 C4 110.00(10) C5 N1 C4 104.49(11) C2 C1 S1 104.35(10) C1 C2 C3 117.14(12) C1 C2 C7 111.49(11) C3 C2 C7 89.29(9) C4 C3 C2 115.52(11) C4 C3 C6 104.73(11) C2 C3 C6 90.37(9) N1 C4 C3 104.27(10) N1 C5 C6 105.31(10) C5 C6 C7 116.79(11) C5 C6 C3 104.54(10) C7 C6 C3 89.96(10) C8 C7 C6 114.55(11) C8 C7 C2 108.28(11) C6 C7 C2 89.89(10) C7 C8 S1 104.36(9) N1 C9 C10 116.54(11) C11 C10 C15 118.36(13) C11 C10 C9 123.16(12) C15 C10 C9 118.29(12) C12 C11 C10 120.54(13) C13 C12 C11 120.80(14) C12 C13 C14 119.26(14) C15 C14 C13 120.29(14) C14 C15 C10 120.71(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S1 O2 1.4392(12) S1 O1 1.4394(12) S1 C8 1.7754(16) S1 C1 1.7808(16) N1 C9 1.4574(17) N1 C5 1.4678(17) N1 C4 1.4705(17) C1 C2 1.529(2) C2 C3 1.5502(19) C2 C7 1.5717(18) C3 C4 1.5102(19) C3 C6 1.5562(18) C5 C6 1.5155(19) C6 C7 1.5475(19) C7 C8 1.5252(19) C9 C10 1.5080(19) C10 C11 1.3914(19) C10 C15 1.4002(18) C11 C12 1.387(2) C12 C13 1.380(2) C13 C14 1.388(2) C14 C15 1.385(2) 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 O2 S1 C1 C2 -149.87(10) O1 S1 C1 C2 78.17(12) C8 S1 C1 C2 -33.68(11) S1 C1 C2 C3 119.48(11) S1 C1 C2 C7 18.71(14) C1 C2 C3 C4 134.28(12) C7 C2 C3 C4 -111.81(11) C1 C2 C3 C6 -119.17(12) C7 C2 C3 C6 -5.26(10) C9 N1 C4 C3 163.73(11) C5 N1 C4 C3 40.91(14) C2 C3 C4 N1 70.46(14) C6 C3 C4 N1 -27.17(14) C9 N1 C5 C6 -158.47(11) C4 N1 C5 C6 -38.32(13) N1 C5 C6 C7 -77.04(13) N1 C5 C6 C3 20.44(13) C4 C3 C6 C5 4.16(14) C2 C3 C6 C5 -112.40(11) C4 C3 C6 C7 121.90(11) C2 C3 C6 C7 5.34(10) C5 C6 C7 C8 -148.83(11) C3 C6 C7 C8 104.85(11) C5 C6 C7 C2 101.05(12) C3 C6 C7 C2 -5.27(10) C1 C2 C7 C8 8.42(16) C3 C2 C7 C8 -110.62(12) C1 C2 C7 C6 124.33(12) C3 C2 C7 C6 5.29(10) C6 C7 C8 S1 -130.24(10) C2 C7 C8 S1 -31.69(13) O2 S1 C8 C7 155.66(10) O1 S1 C8 C7 -73.10(11) C1 S1 C8 C7 39.05(11) C5 N1 C9 C10 -69.72(17) C4 N1 C9 C10 173.27(12) N1 C9 C10 C11 -20.1(2) N1 C9 C10 C15 164.97(12) C15 C10 C11 C12 1.77(19) C9 C10 C11 C12 -173.17(13) C10 C11 C12 C13 0.0(2) C11 C12 C13 C14 -1.3(2) C12 C13 C14 C15 0.8(2) C13 C14 C15 C10 1.0(2) C11 C10 C15 C14 -2.3(2) C9 C10 C15 C14 172.89(13)