#------------------------------------------------------------------------------ #$Date: 2025-02-11 05:41:48 +0200 (Tue, 11 Feb 2025) $ #$Revision: 297679 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573873.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1573873 loop_ _publ_author_name 'Vlahakis, Niko' 'Clauss, Arden' 'Rodriguez, Jose A.' _publ_section_title ; Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination. ; _journal_coeditor_code NF5001SUP1 _journal_issue 2 _journal_name_full IUCrJ _journal_paper_doi 10.1107/S2052252524012132 _journal_volume 12 _journal_year 2025 _chemical_absolute_configuration rm _chemical_formula_sum 'C10 H16 N2 O3 S' _chemical_formula_weight 244.31 _chemical_name_common Biotin _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2024-04-12 # Formatted by publCIF ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.170(2) _cell_length_b 10.1100(19) _cell_length_c 20.710(3) _cell_measurement_reflns_used 15766 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 0.893 _cell_measurement_theta_min 0.079 _cell_volume 1082.5(5) _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.935 _diffrn_measured_fraction_theta_max 0.916 _diffrn_measurement_device_type TEM _diffrn_radiation_type Electron _diffrn_radiation_wavelength 0.0251 _diffrn_reflns_av_R_equivalents 0.1807 _diffrn_reflns_av_unetI/netI 0.1102 _diffrn_reflns_Laue_measured_fraction_full 0.935 _diffrn_reflns_Laue_measured_fraction_max 0.916 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 15766 _diffrn_reflns_point_group_measured_fraction_full 0.944 _diffrn_reflns_point_group_measured_fraction_max 0.924 _diffrn_reflns_theta_full 0.863 _diffrn_reflns_theta_max 0.893 _diffrn_reflns_theta_min 0.079 _diffrn_source FEG _exptl_absorpt_coefficient_mu 0.000 _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.499 _exptl_crystal_description Needle _exptl_crystal_F_000 196 _refine_diff_density_max 0.153 _refine_diff_density_min -0.146 _refine_diff_density_rms 0.037 _refine_ls_abs_structure_details ; All f" are zero, so absolute structure could not be determined ; _refine_ls_extinction_coef 14352(25) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2019/2 (Sheldrick 2019)' _refine_ls_goodness_of_fit_ref 1.196 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 148 _refine_ls_number_reflns 2016 _refine_ls_number_restraints 149 _refine_ls_restrained_S_all 1.159 _refine_ls_R_factor_all 0.1322 _refine_ls_R_factor_gt 0.1282 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1203P)^2^+0.3743P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3245 _refine_ls_wR_factor_ref 0.3269 _reflns_Friedel_coverage 0.688 _reflns_Friedel_fraction_full 0.959 _reflns_Friedel_fraction_max 0.936 _reflns_number_gt 1930 _reflns_number_total 2016 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nf5001.cif _cod_data_source_block biotin _cod_database_code 1573873 _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_res_file ; TITL biotin_apollo_cryo_merge01_a.res in P2(1)2(1)2(1) a.res created by SHELXL-2019/3 at 10:03:04 on 12-Apr-2024 REM Old TITL GGYMLG in space group P 1 21 1 . REM SHELXT solution in P2(1)2(1)2(1): R1 0.233, Rweak 0.257, Alpha 0.040 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = -0.190 ( 0.129 ) from 708 Parsons' quotients REM Formula found by SHELXT: C12 N O2 S CELL 0.02510 5.1700 10.1100 20.7100 90.000 90.000 90.000 ZERR 4.000 0.0020 0.0019 0.0033 0.000 0.000 0.000 LATT -1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0 0 0.76 12.011 SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0 0 0.71 14.007 SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0 0 0.66 15.999 SFAC S 1.390 40.169 0.348 0.365 0.915 2.890 2.506 13.043 0 0 0 0 1.05 32.065 H SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0 0 0.31 1.008 UNIT 40 8 12 4 64 L.S. 1 ACTA RIGU 0.005 BOND LIST 4 FMAP 2 PLAN 20 DFIX 1.0 O3 H11 REM DFIX 1.2 C2 O004 REM DFIX 1.54 C10 C9 REM DFIX 1.54 C9 C8 REM DFIX 1.54 C8 C7 REM DFIX 1.54 C7 C6 REM DFIX 1.54 C6 C5 REM DFIX 1.54 C5 C3 REM DFIX 1.54 C3 C2 REM DFIX 1.54 C2 C4 SADI 0.0001 C10 C9 C9 C8 C8 C7 C7 C6 C6 C5 C5 C3 C3 C2 C2 C4 TEMP -173 WGHT 0.120300 0.374300 EXTI14351.893555 FVAR 5.91471 S1 4 0.443207 0.627803 0.546353 11.00000 0.03023 0.05155 = 0.02241 0.00052 0.01031 -0.00425 C1 1 0.445050 0.498873 0.709191 11.00000 0.03489 0.01852 = 0.02315 -0.00198 -0.00263 0.00393 O3 3 0.526554 0.517244 0.311694 11.00000 0.04839 0.03716 = 0.04334 0.00306 0.02584 -0.00112 AFIX 88 H11 5 0.702343 0.528692 0.290734 11.00000 -1.50000 AFIX 0 O1 3 0.583674 0.424060 0.744558 11.00000 0.03325 0.05395 = 0.03173 0.00240 -0.00979 0.00329 C3 1 0.124193 0.565433 0.640548 11.00000 0.02418 0.04775 = 0.01753 0.00082 0.00959 0.00457 AFIX 13 H4 5 -0.059594 0.568618 0.655518 11.00000 -1.20000 AFIX 0 N2 2 0.257859 0.458936 0.670568 11.00000 0.04484 0.02601 = 0.01473 0.00120 -0.00158 0.00021 AFIX 43 H2 5 0.219651 0.375172 0.664051 11.00000 -1.20000 AFIX 0 O2 3 0.619695 0.307859 0.301427 11.00000 0.05239 0.03275 = 0.05173 0.00695 0.01766 0.00111 C10 1 0.485443 0.398644 0.321132 11.00000 0.02737 0.03645 = 0.02762 -0.00396 0.00167 -0.00524 C9 1 0.250557 0.372656 0.361959 11.00000 0.03781 0.04154 = 0.02692 0.00371 0.00309 -0.00239 AFIX 23 H10A 5 0.099820 0.418463 0.342747 11.00000 -1.20000 H10B 5 0.213517 0.276583 0.361989 11.00000 -1.20000 AFIX 0 C2 1 0.269857 0.684851 0.663901 11.00000 0.03459 0.03342 = 0.03574 0.00050 0.00644 0.01401 AFIX 13 H3 5 0.153642 0.745703 0.688546 11.00000 -1.20000 AFIX 0 C6 1 0.081087 0.423223 0.543329 11.00000 0.03167 0.04717 = 0.02741 -0.00996 -0.01012 -0.00246 AFIX 23 H7A 5 -0.078598 0.391293 0.564614 11.00000 -1.20000 H7B 5 0.223867 0.364761 0.557478 11.00000 -1.20000 AFIX 0 N1 2 0.463134 0.626183 0.706070 11.00000 0.03988 0.02992 = 0.02742 -0.01336 -0.00846 -0.00012 AFIX 43 H1 5 0.579909 0.672405 0.727203 11.00000 -1.20000 AFIX 0 C4 1 0.385785 0.753902 0.606523 11.00000 0.04588 0.03668 = 0.02226 -0.00602 -0.01115 -0.00753 AFIX 23 H5A 5 0.550055 0.797671 0.618645 11.00000 -1.20000 H5B 5 0.265266 0.821736 0.589689 11.00000 -1.20000 AFIX 0 C5 1 0.136362 0.560063 0.568092 11.00000 0.02733 0.03346 = 0.01652 -0.00113 -0.00554 0.00687 AFIX 13 H6 5 -0.000517 0.620369 0.550852 11.00000 -1.20000 AFIX 0 C8 1 0.285623 0.418934 0.430362 11.00000 0.04848 0.01826 = 0.02281 0.00911 0.00208 0.00323 AFIX 23 H9A 5 0.339194 0.512938 0.429741 11.00000 -1.20000 H9B 5 0.427477 0.367487 0.450371 11.00000 -1.20000 AFIX 0 C7 1 0.048157 0.405862 0.471728 11.00000 0.03199 0.04164 = 0.01416 0.00005 -0.00344 0.00480 AFIX 23 H8A 5 -0.026872 0.317147 0.464065 11.00000 -1.20000 H8B 5 -0.080102 0.471697 0.456660 11.00000 -1.20000 REM ##### AFIX 0 HKLF 4 REM biotin_apollo_cryo_merge01_a.res in P2(1)2(1)2(1) REM wR2 = 0.3269, GooF = S = 1.196, Restrained GooF = 1.159 for all data REM R1 = 0.1282 for 1930 Fo > 4sig(Fo) and 0.1322 for all 2016 data REM 148 parameters refined using 149 restraints END WGHT 0.1155 0.3492 REM Highest difference peak 0.153, deepest hole -0.146, 1-sigma level 0.037 Q1 1 0.5595 0.6830 0.5500 11.00000 0.05 0.15 Q2 1 0.5590 0.5015 0.7264 11.00000 0.05 0.14 Q3 1 0.4531 0.9163 0.6244 11.00000 0.05 0.12 Q4 1 0.4376 0.5924 0.5781 11.00000 0.05 0.12 Q5 1 0.7487 0.5536 0.2664 11.00000 0.05 0.12 Q6 1 0.3778 0.6714 0.5612 11.00000 0.05 0.12 Q7 1 -0.0400 0.4346 0.6181 11.00000 0.05 0.12 Q8 1 0.1736 0.3486 0.7036 11.00000 0.05 0.11 Q9 1 0.7526 0.7990 0.6135 11.00000 0.05 0.11 Q10 1 0.5193 0.5606 0.5222 11.00000 0.05 0.11 Q11 1 0.6915 0.3350 0.7152 11.00000 0.05 0.11 Q12 1 -0.0464 0.4067 0.3683 11.00000 0.05 0.11 Q13 1 0.0032 0.5102 0.6308 11.00000 0.05 0.10 Q14 1 0.3819 0.6351 0.5219 11.00000 0.05 0.10 Q15 1 0.2274 0.2154 0.3141 11.00000 0.05 0.10 Q16 1 0.4055 0.8031 0.6238 11.00000 0.05 0.10 Q17 1 -0.2852 0.4137 0.4781 11.00000 0.05 0.09 Q18 1 0.5480 0.3873 0.4014 11.00000 0.05 0.09 Q19 1 -0.1842 0.2839 0.4617 11.00000 0.05 0.09 Q20 1 0.1333 0.1990 0.4663 11.00000 0.05 0.09 ; _shelx_res_checksum 8054 _shelx_hkl_file ; 0 0 4 467.76 106.43 0 0 4 915.27 257.51 0 0 -4 603.75 133.51 0 0 -4 611.71 177.94 0 0 6 1418.72 303.32 0 0 6 2178.94 589.52 0 0 -6 1745.43 370.35 0 0 -6 2026.56 548.78 0 0 8 7674.66 1599.31 0 0 8 6645.10 1763.03 0 0 -8 7877.20 1640.54 0 0 -8 8017.05 2124.46 0 0 10 4593.23 961.80 0 0 10 3802.36 1015.33 0 0 -10 3344.25 702.85 0 0 -10 6403.99 1705.16 0 0 12 4164.04 872.35 0 0 12 3435.88 920.57 0 0 -12 3122.43 656.55 0 0 -12 5458.82 1454.89 0 0 14 406.28 98.42 0 0 14 617.98 177.65 0 0 -14 424.12 100.50 0 0 -14 561.55 165.11 0 0 16 109.71 48.27 0 0 16 284.03 95.92 0 0 -16 133.41 51.24 0 0 -16 160.19 70.84 0 0 18 190.48 61.99 0 0 18 339.73 110.91 0 0 -18 194.41 61.07 0 0 -18 378.79 121.43 0 0 20 63.49 38.10 0 0 20 108.21 58.69 0 0 -20 50.80 37.18 0 0 -20 66.38 44.97 0 0 22 105.22 44.17 0 0 22 103.03 48.95 0 0 -22 80.75 43.21 0 0 -22 102.14 39.01 0 0 24 136.26 45.52 0 0 24 161.95 55.19 0 0 24 150.68 42.58 0 0 -24 101.08 44.75 0 0 -24 100.18 35.44 0 1 -1 1201.23 332.02 0 1 2 1599.31 338.29 0 -1 2 1814.87 485.84 0 -1 -2 1847.66 389.64 0 1 -2 1982.44 529.73 0 1 -2 1277.90 234.12 0 1 -2 2108.54 374.93 0 1 3 138.48 40.82 0 -1 3 204.25 65.27 0 -1 3 171.96 35.13 0 -1 -3 125.74 37.16 0 1 -3 188.16 36.50 0 1 -3 137.10 29.78 0 1 -3 208.37 66.02 0 1 4 377.82 87.50 0 -1 4 395.43 116.85 0 -1 4 298.02 57.58 0 -1 4 648.12 116.46 0 -1 -4 353.00 82.08 0 1 -4 448.96 81.30 0 1 -4 303.56 58.20 0 1 -4 432.80 126.01 0 1 5 2688.42 563.48 0 -1 5 1758.93 473.54 0 -1 5 2505.17 452.58 0 -1 5 2683.59 475.96 0 -1 -5 2440.08 512.61 0 1 -5 2965.71 525.39 0 1 -5 2522.05 455.70 0 1 -5 2110.95 566.13 0 1 6 3156.19 660.89 0 -1 6 4065.19 1081.39 0 -1 6 3110.37 561.07 0 -1 6 3033.22 537.45 0 -1 -6 3390.06 709.36 0 1 -6 3399.70 602.06 0 1 -6 3021.16 544.92 0 1 -6 4050.72 1075.12 0 1 7 762.16 165.52 0 -1 7 926.60 255.58 0 -1 7 752.52 138.93 0 -1 7 725.76 131.58 0 -1 -7 587.35 130.93 0 1 -7 822.44 149.09 0 1 -7 699.71 128.93 0 1 -7 704.05 195.18 0 1 8 748.18 164.53 0 -1 8 467.76 136.67 0 -1 8 499.59 94.54 0 -1 8 674.15 123.86 0 -1 -8 850.90 186.50 0 1 -8 631.96 116.48 0 1 -8 518.88 97.51 0 1 -8 366.01 107.66 0 1 9 526.60 124.25 0 -1 9 367.94 70.31 0 -1 9 807.49 182.50 0 -1 9 440.04 84.80 0 -1 9 312.97 96.86 0 -1 -9 563.96 131.60 0 1 -9 1167.95 255.82 0 1 -9 366.73 110.62 0 1 -9 429.43 82.82 0 1 -9 395.43 76.48 0 1 10 500.07 184.35 0 1 10 626.90 143.32 0 -1 10 678.25 126.90 0 -1 10 641.13 149.50 0 -1 10 691.03 129.51 0 -1 -10 552.64 130.45 0 1 -10 567.82 139.10 0 1 -10 748.90 139.90 0 1 -10 443.65 131.31 0 1 -10 701.16 130.86 0 1 11 206.49 60.88 0 1 11 99.72 96.42 0 -1 11 218.74 51.26 0 -1 11 104.81 47.40 0 -1 11 465.35 90.39 0 -1 11 160.87 62.04 0 -1 -11 93.38 110.77 0 1 -11 434.97 84.82 0 1 -11 224.65 69.54 0 1 -11 120.17 56.28 0 1 -11 349.14 71.39 0 1 12 3165.83 665.47 0 1 12 4079.65 1107.68 0 -1 12 2700.47 568.30 0 -1 12 2830.68 505.38 0 -1 12 3457.58 625.21 0 -1 12 3023.57 806.29 0 -1 -12 2951.24 623.52 0 -1 -12 4091.70 1118.05 0 1 -12 3271.92 591.69 0 1 -12 3214.05 678.25 0 1 -12 2469.01 441.24 0 1 -12 3105.55 827.02 0 1 13 101.75 45.72 0 1 13 62.11 60.88 0 -1 13 178.93 63.61 0 -1 13 118.58 36.48 0 -1 13 175.55 38.24 0 -1 13 139.54 55.00 0 -1 -13 33.97 46.78 0 -1 -13 53.36 80.97 0 1 -13 276.56 80.19 0 1 -13 122.83 33.95 0 1 -13 136.11 58.06 0 1 14 30.57 45.38 0 -1 14 70.79 28.26 0 -1 14 192.43 82.44 0 -1 14 169.77 60.98 0 -1 14 153.39 34.72 0 -1 -14 193.59 92.35 0 -1 -14 60.11 48.32 0 1 -14 75.88 47.14 0 1 -14 173.29 64.55 0 1 -14 126.52 34.87 0 1 15 258.23 94.95 0 1 15 419.30 100.86 0 -1 15 210.13 44.24 0 -1 15 195.86 78.36 0 -1 -15 411.10 104.62 0 -1 -15 154.60 85.04 0 1 -15 205.02 68.09 0 1 -15 437.87 125.55 0 1 -15 326.47 66.52 0 1 16 393.74 92.25 0 1 16 698.02 202.37 0 -1 16 670.29 159.18 0 -1 16 511.40 145.71 0 -1 16 698.02 130.64 0 -1 -16 539.62 128.71 0 -1 -16 402.90 138.98 0 1 -16 374.21 96.73 0 1 -16 315.14 96.47 0 1 -16 680.42 128.37 0 1 17 33.54 45.79 0 1 17 143.39 43.83 0 -1 17 67.25 60.23 0 -1 17 64.88 36.24 0 -1 17 245.46 52.78 0 -1 -17 208.54 68.67 0 -1 -17 78.00 68.48 0 1 -17 63.15 46.51 0 1 -17 188.00 46.68 0 1 -17 167.84 61.39 0 1 18 680.66 208.68 0 1 18 858.12 188.62 0 -1 18 789.89 148.94 0 -1 18 743.36 205.31 0 -1 18 832.57 192.29 0 -1 -18 826.78 188.26 0 -1 -18 952.16 284.27 0 1 -18 644.98 150.51 0 1 -18 746.01 139.97 0 1 -18 667.88 186.91 0 1 19 2257.80 616.53 0 1 19 813.76 177.77 0 -1 19 954.33 177.58 0 -1 19 801.22 219.01 0 -1 19 1141.20 254.13 0 -1 -19 879.34 194.75 0 -1 -19 865.11 270.53 0 1 -19 669.09 156.21 0 1 -19 849.45 158.67 0 1 -19 942.76 256.54 0 1 20 282.10 112.38 0 1 20 207.02 56.03 0 -1 20 243.29 54.15 0 -1 20 248.83 76.14 0 -1 20 242.56 70.69 0 -1 -20 142.36 44.49 0 -1 -20 179.43 90.30 0 1 -20 505.38 122.66 0 1 -20 217.99 50.20 0 1 -20 309.35 90.68 0 1 21 6.35 26.33 0 1 21 69.92 65.29 0 -1 21 77.61 39.93 0 -1 21 18.46 26.45 0 -1 21 63.03 26.96 0 -1 -21 27.61 33.18 0 -1 -21 110.41 54.13 0 1 -21 56.47 40.34 0 1 -21 106.91 32.53 0 1 -21 86.44 35.85 0 1 22 5.13 23.97 0 1 22 122.17 67.46 0 -1 22 38.89 35.13 0 -1 22 129.87 49.43 0 -1 22 40.53 23.67 0 -1 -22 43.04 43.28 0 -1 -22 337.56 105.42 0 1 -22 51.67 37.13 0 1 -22 60.04 26.02 0 1 -22 121.89 39.33 0 1 23 180.21 75.11 0 1 23 58.49 32.14 0 -1 23 50.71 37.47 0 -1 23 49.89 32.07 0 -1 23 30.93 22.06 0 -1 -23 119.67 57.53 0 -1 -23 190.33 78.10 0 1 -23 42.46 49.24 0 1 -23 36.99 23.64 0 1 -23 67.42 26.81 0 1 24 248.83 85.33 0 1 24 34.12 26.33 0 -1 24 78.43 36.55 0 -1 24 56.83 30.16 0 -1 24 67.97 25.49 0 -1 -24 35.66 46.51 0 -1 -24 102.57 70.84 0 1 -24 47.96 24.50 0 1 -24 92.52 31.51 0 1 25 52.13 25.37 0 -1 25 46.80 32.50 0 -1 25 90.10 26.59 0 -1 -25 22.64 38.89 0 -1 -25 112.60 71.61 0 1 -25 18.35 23.03 0 1 -25 75.93 26.45 0 -2 1 4417.21 1180.01 0 2 -1 7163.50 1901.42 0 2 2 389.40 106.16 0 -2 2 337.32 123.16 0 -2 -2 287.41 84.80 0 2 -2 384.09 129.94 0 2 3 4422.03 930.70 0 -2 3 6114.65 1624.87 0 -2 3 7091.17 1310.45 0 -2 3 4708.95 838.60 0 -2 -3 4132.69 870.66 0 2 -3 5622.78 999.90 0 2 -3 9999.00 1826.68 0 2 -3 5010.35 1331.92 0 2 4 2354.48 498.62 0 -2 4 2512.41 673.43 0 -2 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286.20 73.13 0 3 -9 412.06 79.91 0 3 -9 336.12 70.69 0 3 -9 269.80 84.80 0 3 10 644.26 142.16 0 -3 10 914.79 253.65 0 -3 10 406.04 80.22 0 -3 10 532.86 98.47 0 -3 -10 612.67 137.17 0 3 -10 559.86 102.91 0 3 -10 639.68 121.02 0 3 -10 394.22 116.92 0 3 11 956.99 205.57 0 -3 11 678.73 191.61 0 -3 11 814.48 151.21 0 -3 11 779.04 140.84 0 -3 -11 750.35 164.22 0 3 -11 810.38 146.43 0 3 -11 762.88 142.19 0 3 -11 1145.30 313.21 0 3 12 136.74 42.68 0 -3 12 36.72 32.14 0 -3 -12 42.63 30.79 0 3 -12 110.96 49.21 0 3 -12 71.88 24.07 0 3 13 182.69 49.84 0 -3 13 44.00 32.50 0 -3 13 141.90 32.00 0 -3 -13 82.63 35.76 0 3 -13 125.31 30.40 0 3 -13 80.65 43.38 0 3 14 157.27 45.52 0 -3 14 240.47 76.67 0 -3 14 137.08 30.98 0 -3 -14 191.42 54.32 0 3 -14 119.23 28.16 0 3 -14 152.43 35.68 0 3 -14 218.81 71.23 0 3 15 2291.06 481.02 0 -3 15 2611.26 695.37 0 -3 15 1773.63 321.89 0 -3 15 1912.76 340.22 0 -3 -15 2435.25 513.33 0 3 -15 2301.43 408.93 0 3 -15 1725.90 313.21 0 3 -15 1543.61 413.51 0 3 16 787.24 170.97 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26.69 0 -3 22 89.53 23.62 0 -3 22 68.48 30.24 0 -3 22 71.37 21.24 0 -3 -22 31.56 30.79 0 3 -22 75.83 23.35 0 3 -22 103.37 28.23 0 3 -22 96.69 30.45 0 3 23 26.04 26.33 0 -3 23 78.92 24.30 0 -3 23 66.04 27.70 0 -3 23 50.20 17.89 0 -3 -23 60.28 38.48 0 3 -23 22.90 56.37 0 3 -23 41.98 20.76 0 3 -23 50.54 19.63 0 3 -23 46.68 20.95 0 3 24 15.40 27.44 0 -3 24 33.68 21.32 0 -3 24 79.47 30.28 0 -3 24 22.96 14.55 0 -3 -24 1.83 29.27 0 3 -24 77.23 63.20 0 3 -24 29.49 17.03 0 3 -24 48.97 19.86 0 3 -24 31.49 16.82 0 -4 2 4265.31 1146.50 0 4 -2 5868.72 1561.94 0 -4 3 4848.80 1298.40 0 4 -3 4086.89 1096.59 0 4 4 1078.02 245.22 0 -4 4 922.50 270.29 0 -4 -4 1063.07 244.49 0 4 -4 928.53 268.36 0 4 5 155.01 70.12 0 -4 5 359.01 154.53 0 -4 5 154.40 204.42 0 -4 -5 107.03 67.05 0 4 -5 154.24 218.09 0 4 -5 288.61 113.86 0 4 6 619.42 151.01 0 -4 6 795.92 158.96 0 -4 6 486.08 159.71 0 -4 -6 673.43 164.39 0 4 -6 696.82 203.07 0 4 -6 552.64 118.44 0 4 7 1042.58 229.42 0 -4 7 1249.46 349.62 0 -4 7 935.77 214.81 0 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22.60 6 -2 1 126.71 55.82 6 -2 1 31.32 19.24 -6 2 1 38.60 26.74 -6 2 1 39.74 21.77 -6 2 1 -3.12 21.78 -6 2 1 -3.06 31.34 6 2 -1 25.22 24.52 6 2 -1 22.48 23.22 6 2 -1 34.31 15.87 6 2 -1 24.91 12.44 -6 -2 -1 33.92 17.74 -6 -2 -1 37.23 15.60 -6 -2 -1 41.81 27.75 -6 -2 -1 62.45 28.16 6 2 1 32.43 17.83 6 2 1 35.73 21.83 6 2 1 70.50 24.42 -6 -2 1 37.28 23.25 -6 -2 1 66.09 27.85 -6 -2 1 45.11 16.69 -6 -2 1 11.54 14.52 6 -2 -1 28.28 21.94 6 -2 -1 4.22 44.61 6 -2 -1 20.52 24.35 -6 2 -1 38.72 33.83 -6 2 -1 18.56 18.75 -6 2 -1 25.34 18.92 -6 2 -1 37.81 30.31 6 -2 2 92.08 31.97 6 -2 2 149.35 62.76 6 -2 2 260.64 54.59 -6 2 2 185.34 55.34 -6 2 2 177.72 39.18 6 2 -2 194.65 52.59 6 2 -2 117.83 34.48 6 2 -2 198.46 41.21 6 2 -2 221.06 55.31 -6 -2 -2 174.68 36.67 -6 -2 -2 221.06 53.84 -6 -2 -2 100.52 34.55 -6 -2 -2 128.28 28.45 6 2 2 143.95 31.97 6 2 2 154.21 36.26 6 2 2 112.24 35.01 6 2 2 75.78 25.68 -6 -2 2 105.08 34.36 -6 -2 2 181.44 39.35 -6 -2 2 75.23 32.60 -6 -2 2 206.20 40.99 6 -2 -2 149.98 44.00 6 -2 -2 104.38 32.67 6 -2 -2 211.80 67.78 6 -2 -2 41.59 39.04 -6 2 -2 124.44 42.97 -6 2 -2 210.35 44.03 -6 2 -2 127.43 35.01 6 -2 3 17.91 26.50 6 -2 3 56.37 25.92 6 -2 3 32.50 15.25 -6 2 3 33.01 26.47 -6 2 3 15.21 32.89 -6 2 3 35.52 19.39 6 2 -3 68.55 40.43 6 2 -3 34.50 14.96 6 2 -3 59.10 19.13 6 2 -3 37.83 20.20 -6 -2 -3 57.43 17.78 -6 -2 -3 32.16 16.24 -6 -2 -3 33.90 17.08 6 2 3 48.34 22.66 6 2 3 20.13 14.40 6 2 3 44.82 20.46 6 2 3 44.68 17.01 -6 -2 3 32.31 11.55 -6 -2 3 2.56 23.04 -6 -2 3 20.84 20.80 -6 -2 3 16.32 24.55 6 -2 -3 28.45 35.52 6 -2 -3 36.60 26.57 6 -2 -3 27.17 48.42 6 -2 -3 49.57 30.14 -6 2 -3 53.36 32.82 -6 2 -3 6.57 19.94 -6 2 -3 38.14 17.15 6 -2 4 12.55 32.96 6 -2 4 41.76 27.58 6 -2 4 39.16 15.06 -6 2 4 16.23 30.67 -6 2 4 30.55 21.92 -6 2 4 10.59 26.81 6 2 -4 28.23 21.86 6 2 -4 27.97 38.19 6 2 -4 56.06 18.29 6 2 -4 33.56 15.51 -6 -2 -4 31.03 15.44 -6 -2 -4 32.62 17.00 -6 -2 -4 10.93 17.87 6 2 4 47.86 20.57 6 2 4 28.55 17.49 6 2 4 56.28 21.90 6 2 4 42.89 17.45 -6 -2 4 14.92 21.08 -6 -2 4 34.84 23.76 -6 -2 4 40.63 13.34 -6 -2 4 46.75 22.10 6 -2 -4 28.67 36.29 6 -2 -4 27.61 24.71 6 -2 -4 47.38 45.47 6 -2 -4 39.54 27.10 -6 2 -4 17.75 33.68 -6 2 -4 1.50 19.64 6 -2 5 34.43 28.72 6 -2 5 72.55 18.38 -6 2 5 45.31 30.14 -6 2 5 102.57 35.13 -6 2 5 103.78 27.32 6 2 -5 33.95 15.67 6 2 -5 28.26 26.16 6 2 -5 50.92 14.69 6 2 -5 42.92 26.21 -6 -2 -5 85.23 22.67 -6 -2 -5 65.00 20.42 -6 -2 -5 81.16 22.46 6 2 5 61.27 18.72 6 2 5 66.76 21.99 6 2 5 91.65 25.63 -6 -2 5 75.20 26.55 -6 -2 5 57.19 15.41 -6 -2 5 61.27 28.28 -6 -2 5 86.20 28.84 6 -2 -5 34.31 34.60 6 -2 -5 41.13 28.09 6 -2 -5 45.38 43.91 6 -2 -5 77.35 27.92 -6 2 -5 57.10 45.21 -6 2 -5 27.87 18.33 -6 2 -5 55.82 16.73 -6 2 6 49.55 26.64 -6 2 6 169.11 80.22 -6 2 6 76.24 29.13 -6 2 6 49.40 19.48 6 2 -6 63.61 22.13 6 2 -6 47.86 27.56 6 2 -6 48.01 24.16 6 2 -6 77.66 19.52 -6 -2 -6 75.59 21.56 -6 -2 -6 78.55 22.13 -6 -2 -6 60.83 21.06 6 2 6 72.94 23.97 6 2 6 78.92 23.51 -6 -2 6 17.39 26.74 -6 -2 6 101.44 32.26 -6 -2 6 118.46 36.58 -6 -2 6 84.97 19.54 6 -2 -6 50.03 29.01 6 -2 -6 85.02 31.47 6 -2 -6 74.99 49.62 6 -2 -6 32.31 36.24 -6 2 -6 32.09 44.61 -6 2 -6 100.01 22.66 -6 2 -6 80.94 25.24 -6 2 7 109.64 68.26 -6 2 7 16.23 24.38 -6 2 7 3.68 27.80 -6 2 7 84.66 25.63 6 2 -7 32.45 12.87 6 2 -7 30.19 15.42 6 2 -7 6.24 24.42 -6 -2 -7 18.10 12.55 -6 -2 -7 32.24 18.03 -6 -2 -7 26.38 15.09 6 2 7 12.41 15.33 -6 -2 7 3.16 21.21 -6 -2 7 32.55 12.16 -6 -2 7 37.13 19.30 -6 -2 7 7.06 28.26 6 -2 -7 8.02 25.22 6 -2 -7 23.05 40.02 6 -2 -7 14.73 42.36 6 -2 -7 36.60 26.11 -6 2 -7 48.92 15.79 6 3 0 77.25 24.76 6 3 0 80.97 24.71 6 3 0 123.89 35.01 6 3 0 117.33 28.79 -6 -3 0 115.04 28.09 -6 -3 0 82.89 33.78 -6 -3 0 93.67 22.88 -6 -3 0 61.39 35.01 6 -3 0 99.24 35.35 6 -3 0 114.05 37.61 6 -3 0 38.26 49.91 -6 3 0 165.47 50.32 -6 3 0 107.27 31.83 -6 3 0 107.71 36.60 6 -3 1 32.65 50.25 6 -3 1 82.22 32.89 6 -3 1 32.38 22.09 -6 3 1 84.37 32.31 -6 3 1 99.41 29.32 -6 3 1 31.56 35.20 6 3 -1 57.14 21.11 6 3 -1 36.46 22.33 6 3 -1 59.82 21.03 6 3 -1 34.79 23.67 -6 -3 -1 82.32 20.86 -6 -3 -1 59.97 21.53 -6 -3 -1 24.40 28.26 -6 -3 -1 66.72 29.08 6 3 1 43.26 20.54 6 3 1 65.53 22.19 6 3 1 100.98 33.06 6 3 1 60.40 19.94 -6 -3 1 30.36 21.38 -6 -3 1 72.72 19.75 -6 -3 1 40.94 31.06 -6 -3 1 39.13 17.30 6 -3 -1 85.40 32.60 6 -3 -1 22.51 46.39 6 -3 -1 52.95 25.32 -6 3 -1 16.64 30.67 -6 3 -1 33.54 24.16 6 -3 2 76.65 32.16 6 -3 2 43.21 24.18 -6 3 2 62.28 28.43 -6 3 2 15.39 29.92 -6 3 2 61.44 25.82 6 3 -2 46.17 18.99 6 3 -2 23.27 23.32 6 3 -2 17.40 21.34 6 3 -2 29.17 14.52 -6 -3 -2 46.75 18.31 -6 -3 -2 34.62 13.56 -6 -3 -2 23.51 20.98 -6 -3 -2 56.71 26.50 6 3 2 35.66 18.70 6 3 2 28.23 17.06 6 3 2 27.44 17.22 6 3 2 32.19 17.43 -6 -3 2 34.62 31.22 -6 -3 2 28.98 22.93 -6 -3 2 25.92 13.92 -6 -3 2 32.86 17.50 6 -3 -2 39.98 28.72 6 -3 -2 18.90 24.02 6 -3 -2 108.53 52.59 -6 3 -2 34.77 31.78 -6 3 -2 33.06 27.97 -6 3 -2 41.18 25.49 6 -3 3 32.82 22.23 -6 3 3 20.87 31.88 -6 3 3 56.78 27.68 -6 3 3 46.34 20.02 6 3 -3 33.88 16.18 6 3 -3 69.30 27.97 6 3 -3 57.17 25.17 6 3 -3 38.63 14.78 -6 -3 -3 63.03 17.59 -6 -3 -3 34.96 17.04 -6 -3 -3 15.63 20.17 -6 -3 -3 12.29 16.50 6 3 3 42.56 22.81 6 3 3 62.47 24.21 6 3 3 38.51 17.41 -6 -3 3 74.77 31.56 -6 -3 3 26.40 33.78 -6 -3 3 63.15 17.47 -6 -3 3 42.32 18.09 6 -3 -3 1.53 47.48 6 -3 -3 27.58 27.85 -6 3 -3 28.40 34.84 -6 3 -3 24.40 17.21 -6 3 -3 7.15 24.42 6 -3 4 62.62 31.30 6 -3 4 52.01 19.48 -6 3 4 55.34 26.91 -6 3 4 69.78 40.07 -6 3 4 146.02 35.08 6 3 -4 88.34 30.50 6 3 -4 44.32 17.13 6 3 -4 48.92 27.20 6 3 -4 47.19 18.11 -6 -3 -4 83.40 20.93 -6 -3 -4 48.90 18.39 -6 -3 -4 39.28 18.07 6 3 4 48.78 18.98 6 3 4 66.09 21.74 6 3 4 42.46 22.42 6 3 4 57.39 21.31 -6 -3 4 73.56 17.54 -6 -3 4 52.18 27.78 -6 -3 4 34.21 16.96 -6 -3 4 32.94 32.50 6 -3 -4 30.89 26.72 6 -3 -4 76.48 50.80 6 -3 -4 64.59 30.38 -6 3 -4 56.18 20.02 -6 3 -4 35.25 29.39 -6 3 5 11.66 37.61 -6 3 5 14.96 24.91 -6 3 5 77.01 25.27 6 3 -5 33.66 15.90 6 3 -5 20.20 24.45 6 3 -5 24.14 27.46 6 3 -5 47.72 17.60 -6 -3 -5 36.70 17.20 -6 -3 -5 59.97 18.21 6 3 5 20.42 18.05 6 3 5 7.85 16.95 -6 -3 5 32.02 18.32 -6 -3 5 3.97 31.61 -6 -3 5 62.16 17.01 -6 -3 5 37.83 24.28 6 -3 -5 36.19 32.14 6 -3 -5 27.61 35.11 6 -3 -5 62.59 32.94 -6 3 -5 5.36 38.92 -6 3 -5 55.38 17.80 -6 3 -5 37.64 22.07 -6 3 6 35.61 25.00 -6 3 6 37.76 19.93 6 3 -6 22.21 13.50 6 3 -6 37.06 18.11 -6 -3 -6 46.73 20.33 -6 -3 -6 40.65 16.40 -6 -3 6 25.08 20.27 -6 -3 6 50.54 15.25 -6 -3 6 66.43 30.04 -6 3 -6 30.40 16.22 6 4 0 14.06 21.75 6 4 0 67.80 25.03 6 4 0 54.47 21.66 -6 -4 0 40.63 27.49 -6 -4 0 17.42 14.46 -6 -4 0 59.27 16.92 6 -4 0 26.59 23.32 6 -4 0 11.00 31.73 -6 4 0 27.99 30.86 -6 4 0 72.02 27.10 -6 4 0 31.78 25.53 6 -4 1 161.69 48.92 6 -4 1 43.21 23.32 -6 4 1 64.40 26.79 -6 4 1 82.00 39.54 -6 4 1 128.90 31.56 6 4 -1 65.53 23.54 6 4 -1 84.44 25.29 6 4 -1 60.50 26.31 -6 -4 -1 157.18 32.45 -6 -4 -1 90.27 36.07 -6 -4 -1 45.14 18.68 6 4 1 73.18 26.33 6 4 1 36.79 20.48 6 4 1 44.65 21.55 -6 -4 1 60.40 19.94 -6 -4 1 118.75 25.97 -6 -4 1 126.47 49.40 6 -4 -1 100.52 33.85 6 -4 -1 31.97 29.15 -6 4 -1 48.34 37.85 -6 4 -1 72.29 28.28 -6 4 -1 73.76 31.44 6 -4 2 31.18 24.88 -6 4 2 41.38 25.20 -6 4 2 19.24 31.59 -6 4 2 68.69 27.44 6 4 -2 42.63 16.40 6 4 -2 18.20 14.92 -6 -4 -2 17.88 26.14 -6 -4 -2 48.30 16.31 -6 -4 -2 33.71 14.21 -6 -4 -2 13.70 27.75 6 4 2 73.88 29.49 6 4 2 28.91 23.68 6 4 2 77.98 25.49 -6 -4 2 20.33 15.64 -6 -4 2 57.12 16.77 -6 -4 2 36.50 24.79 6 -4 -2 13.52 26.67 -6 4 -2 27.58 26.28 -6 4 -2 53.67 26.93 -6 4 3 53.02 29.13 -6 4 3 56.61 22.52 -6 -4 -3 18.44 17.69 -6 -4 -3 82.29 21.00 6 4 3 48.51 19.86 -6 -4 3 78.31 19.47 -6 4 -3 18.11 23.01 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 79972 _publcif_funding_html ; ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 0.4432(10) 0.6278(7) 0.5464(2) 0.0347(15) Uani 1 1 d . . . . . C1 C 0.445(2) 0.4989(11) 0.7092(4) 0.026(2) Uani 1 1 d . . . . . O3 O 0.527(2) 0.5172(12) 0.3117(5) 0.043(3) Uani 1 1 d D . . . . H11 H 0.702(8) 0.5287(13) 0.291(3) 0.064 Uiso 1 1 calc DR U . . . O1 O 0.5837(17) 0.4241(13) 0.7446(4) 0.040(2) Uani 1 1 d . . . . . C3 C 0.1242(11) 0.5654(4) 0.64055(12) 0.030(2) Uani 1 1 d D . . . . H4 H -0.059594 0.568618 0.655518 0.036 Uiso 1 1 calc R U . . . N2 N 0.2579(19) 0.4589(11) 0.6706(4) 0.029(2) Uani 1 1 d . . . . . H2 H 0.219651 0.375172 0.664051 0.034 Uiso 1 1 calc R U . . . O2 O 0.620(2) 0.3079(13) 0.3014(5) 0.046(3) Uani 1 1 d . . . . . C10 C 0.4854(7) 0.3986(11) 0.3211(2) 0.030(2) Uani 1 1 d D . . . . C9 C 0.2506(8) 0.3727(8) 0.36196(13) 0.035(3) Uani 1 1 d D . . . . H10A H 0.099820 0.418463 0.342747 0.043 Uiso 1 1 calc R U . . . H10B H 0.213517 0.276583 0.361989 0.043 Uiso 1 1 calc R U . . . C2 C 0.2699(9) 0.6849(3) 0.66390(19) 0.035(3) Uani 1 1 d D . . . . H3 H 0.153642 0.745703 0.688546 0.042 Uiso 1 1 calc R U . . . C6 C 0.0811(17) 0.4232(3) 0.54333(13) 0.035(3) Uani 1 1 d D . . . . H7A H -0.078598 0.391293 0.564614 0.043 Uiso 1 1 calc R U . . . H7B H 0.223867 0.364761 0.557478 0.043 Uiso 1 1 calc R U . . . N1 N 0.463(2) 0.6262(11) 0.7061(4) 0.032(2) Uani 1 1 d . . . . . H1 H 0.579909 0.672405 0.727203 0.039 Uiso 1 1 calc R U . . . C4 C 0.3858(14) 0.7539(6) 0.60652(19) 0.035(3) Uani 1 1 d D . . . . H5A H 0.550055 0.797671 0.618645 0.042 Uiso 1 1 calc R U . . . H5B H 0.265266 0.821736 0.589689 0.042 Uiso 1 1 calc R U . . . C5 C 0.1364(16) 0.5601(3) 0.56809(12) 0.026(2) Uani 1 1 d D . . . . H6 H -0.000517 0.620369 0.550852 0.031 Uiso 1 1 calc R U . . . C8 C 0.2856(7) 0.4189(8) 0.43036(13) 0.030(2) Uani 1 1 d D . . . . H9A H 0.339194 0.512938 0.429741 0.036 Uiso 1 1 calc R U . . . H9B H 0.427477 0.367487 0.450371 0.036 Uiso 1 1 calc R U . . . C7 C 0.0482(7) 0.4059(11) 0.47173(11) 0.029(3) Uani 1 1 d D . . . . H8A H -0.026872 0.317147 0.464065 0.035 Uiso 1 1 calc R U . . . H8B H -0.080102 0.471697 0.456660 0.035 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 S1 0.030(3) 0.052(4) 0.022(2) 0.001(2) 0.010(2) -0.004(3) C1 0.035(5) 0.019(5) 0.023(4) -0.002(4) -0.003(4) 0.004(4) O3 0.048(5) 0.037(6) 0.043(5) 0.003(4) 0.026(5) -0.001(5) O1 0.033(4) 0.054(7) 0.032(4) 0.002(4) -0.010(4) 0.003(5) C3 0.024(4) 0.048(7) 0.018(4) 0.001(4) 0.010(3) 0.005(5) N2 0.045(5) 0.026(6) 0.015(4) 0.001(3) -0.002(3) 0.000(4) O2 0.052(6) 0.033(7) 0.052(6) 0.007(5) 0.018(5) 0.001(5) C10 0.027(5) 0.036(6) 0.028(5) -0.004(4) 0.002(4) -0.005(4) C9 0.038(6) 0.042(9) 0.027(5) 0.004(5) 0.003(4) -0.002(6) C2 0.035(6) 0.033(7) 0.036(5) 0.001(4) 0.006(4) 0.014(5) C6 0.032(5) 0.047(8) 0.027(5) -0.010(5) -0.010(4) -0.002(5) N1 0.040(5) 0.030(5) 0.027(4) -0.013(4) -0.008(4) 0.000(4) C4 0.046(7) 0.037(8) 0.022(5) -0.006(4) -0.011(5) -0.008(5) C5 0.027(4) 0.033(7) 0.017(4) -0.001(4) -0.006(4) 0.007(5) C8 0.048(6) 0.018(7) 0.023(4) 0.009(4) 0.002(4) 0.003(5) C7 0.032(5) 0.042(8) 0.014(4) 0.000(4) -0.003(4) 0.005(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.0000 0.0000 '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' 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 C5 S1 C4 87.2(3) . . ? O1 C1 N1 125.4(11) . . ? O1 C1 N2 125.4(12) . . ? N1 C1 N2 109.1(10) . . ? N2 C3 C5 112.9(5) . . ? N2 C3 C2 102.9(5) . . ? C5 C3 C2 109.2(3) . . ? C1 N2 C3 112.9(10) . . ? O2 C10 O3 125.4(8) . . ? O2 C10 C9 121.1(9) . . ? O3 C10 C9 113.5(8) . . ? C8 C9 C10 112.2(4) . . ? N1 C2 C4 113.0(6) . . ? N1 C2 C3 102.1(5) . . ? C4 C2 C3 108.6(4) . . ? C5 C6 C7 117.8(5) . . ? C1 N1 C2 112.8(9) . . ? C2 C4 S1 106.4(4) . . ? C6 C5 C3 111.5(3) . . ? C6 C5 S1 115.8(5) . . ? C3 C5 S1 106.0(4) . . ? C9 C8 C7 114.3(4) . . ? C8 C7 C6 117.4(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 C5 1.786(9) . ? S1 C4 1.807(8) . ? C1 O1 1.274(15) . ? C1 N1 1.292(15) . ? C1 N2 1.319(14) . ? O3 C10 1.233(15) . ? C3 N2 1.422(11) . ? C3 C5 1.5029(19) . ? C3 C2 1.5029(19) . ? O2 C10 1.221(15) . ? C10 C9 1.5029(19) . ? C9 C8 1.5029(19) . ? C2 N1 1.454(11) . ? C2 C4 1.5029(19) . ? C6 C5 1.5029(19) . ? C6 C7 1.5029(19) . ? C8 C7 1.5029(19) . ? loop_ _publcif_info_cif.paper_type ?