#------------------------------------------------------------------------------ #$Date: 2023-09-02 05:06:40 +0300 (Sat, 02 Sep 2023) $ #$Revision: 285966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300710.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_2300710 loop_ _publ_author_name 'Wang, Zhiqiang' 'Xu, Jinjiang' 'Zhao, Zhi' 'Zhang, Zhenqi' 'Tong, Yi' _publ_section_title ; A novel energetic cocrystal of DATNBI/TNT with low sensitivity and an unexpected polymorphic transition ; _journal_coeditor_code JO5082SUP1 _journal_issue 5 _journal_name_full 'Journal of Applied Crystallography' _journal_paper_doi 10.1107/S160057672300729X _journal_volume 56 _journal_year 2023 _chemical_formula_moiety '2(C7 H5 N3 O6), C6 H4 N10 O8' _chemical_formula_sum 'C20 H14 N16 O20' _chemical_formula_weight 798.47 _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 dual _audit_creation_date 2021-07-03 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 84.728(4) _cell_angle_beta 84.780(4) _cell_angle_gamma 86.014(4) _cell_formula_units_Z 1 _cell_length_a 4.9325(12) _cell_length_b 6.8773(16) _cell_length_c 22.462(5) _cell_measurement_reflns_used 957 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 22.79 _cell_measurement_theta_min 2.74 _cell_volume 754.2(3) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.976 _diffrn_measured_fraction_theta_max 0.976 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0271 _diffrn_reflns_av_unetI/netI 0.0732 _diffrn_reflns_Laue_measured_fraction_full 0.976 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 3708 _diffrn_reflns_point_group_measured_fraction_full 0.976 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 25.008 _diffrn_reflns_theta_max 25.008 _diffrn_reflns_theta_min 0.914 _exptl_absorpt_coefficient_mu 0.159 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6159 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0634 before and 0.0355 after correction. The Ratio of minimum to maximum transmission is 0.8260. The \l/2 correction factor is 0.00150. ; _exptl_crystal_density_diffrn 1.758 _exptl_crystal_description block _exptl_crystal_F_000 406 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.421 _refine_diff_density_min -0.550 _refine_diff_density_rms 0.120 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.950 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 255 _refine_ls_number_reflns 2584 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.950 _refine_ls_R_factor_all 0.1291 _refine_ls_R_factor_gt 0.0782 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2205 _refine_ls_wR_factor_ref 0.2874 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1421 _reflns_number_total 2584 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jo5082sup1.cif _cod_data_source_block I _cod_original_cell_volume 754.1(3) _cod_database_code 2300710 _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_max 0.992 _shelx_estimated_absorpt_t_min 0.987 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Rotating group: N8(H8A,H8B) 2.b Aromatic/amide H refined with riding coordinates: C2(H2), C6(H6) 2.c Idealised Me refined as rotating group: C7(H7B,H7C,H7A) ; _shelx_res_file ; ww.res created by SHELXL-2014/7 TITL ww_a.res in P-1 REM Old TITL ww in P-1 REM SHELXT solution in P-1 REM R1 0.223, Rweak 0.011, Alpha 0.049, Orientation as input REM Formula found by SHELXT: C21 N2 O5 CELL 0.71073 4.9325 6.8773 22.4616 84.728 84.78 86.014 ZERR 1 0.0012 0.0016 0.0052 0.004 0.004 0.004 LATT 1 SFAC C H N O UNIT 20 14 16 20 L.S. 4 PLAN 20 SIZE 0.08 0.07 0.05 TEMP 23 BOND $H list 4 fmap 2 acta OMIT -3 50.02 REM REM REM WGHT 0.200000 FVAR 1.03214 O1 4 0.486683 0.380363 0.718418 11.00000 0.10400 0.08106 = 0.06776 0.01704 0.01321 0.01499 O2 4 0.866388 0.216286 0.701815 11.00000 0.07170 0.09388 = 0.05754 0.00531 0.02321 -0.00955 O3 4 1.061501 -0.381423 0.823365 11.00000 0.06468 0.07028 = 0.08843 -0.01121 0.00250 0.01643 O4 4 0.704408 -0.528269 0.857296 11.00000 0.08351 0.04654 = 0.16440 -0.00673 -0.01789 -0.00847 O5 4 -0.073680 -0.001575 0.935207 11.00000 0.04949 0.11358 = 0.06247 -0.02092 0.01334 -0.02934 O6 4 0.147060 0.256133 0.940041 11.00000 0.09108 0.06844 = 0.07444 -0.02894 0.02689 -0.00829 N1 3 0.650681 0.245069 0.730216 11.00000 0.06507 0.06294 = 0.04304 -0.00015 0.01067 -0.00281 N2 3 0.818614 -0.381231 0.839833 11.00000 0.05406 0.04489 = 0.06662 -0.00923 -0.00958 0.00043 N3 3 0.117071 0.101307 0.920074 11.00000 0.04327 0.07497 = 0.03578 -0.01017 0.00810 -0.00579 C1 1 0.580555 0.109755 0.782403 11.00000 0.04626 0.05250 = 0.03376 -0.00461 0.00144 -0.00745 C2 1 0.725998 -0.068296 0.787839 11.00000 0.04608 0.05004 = 0.04001 -0.01385 0.00111 -0.00322 AFIX 43 H2 2 0.864909 -0.102362 0.759142 11.00000 -1.20000 AFIX 0 C3 1 0.657534 -0.194399 0.837589 11.00000 0.04760 0.04039 = 0.05096 -0.01111 -0.00785 -0.00197 C4 1 0.460517 -0.151039 0.883914 11.00000 0.04335 0.05386 = 0.03782 -0.00657 -0.00157 -0.01498 C5 1 0.324965 0.032657 0.874275 11.00000 0.03374 0.04378 = 0.04094 -0.00788 0.00355 -0.00574 C6 1 0.376475 0.162885 0.824806 11.00000 0.04297 0.04506 = 0.04421 -0.00673 0.00341 -0.00339 AFIX 43 H6 2 0.276861 0.282388 0.820250 11.00000 -1.20000 AFIX 0 C7 1 0.412180 -0.280934 0.940879 11.00000 0.07673 0.05726 = 0.05786 0.01469 -0.00659 -0.01756 AFIX 137 H7B 2 0.357368 -0.201938 0.973494 11.00000 -1.50000 H7C 2 0.577237 -0.357235 0.949012 11.00000 -1.50000 H7A 2 0.271042 -0.366650 0.936540 11.00000 -1.50000 AFIX 0 O7 4 -0.001274 0.671390 0.674998 11.00000 0.05850 0.08376 = 0.05599 -0.02132 0.02335 -0.01927 O8 4 0.333986 0.833095 0.694899 11.00000 0.06867 0.09971 = 0.05070 -0.03383 -0.00001 -0.00857 O9 4 0.530510 1.106221 0.607449 11.00000 0.06946 0.05806 = 0.09152 -0.03247 -0.01430 0.00602 O10 4 0.919635 1.000557 0.566586 11.00000 0.05481 0.06755 = 0.07449 -0.01363 0.00828 -0.01996 N4 3 0.644147 0.720273 0.521818 11.00000 0.04289 0.04892 = 0.03962 -0.00791 0.00466 -0.00906 N5 3 0.682197 0.983908 0.583130 11.00000 0.05495 0.04700 = 0.04316 -0.00469 -0.00489 -0.00324 N6 3 0.221913 0.738287 0.662261 11.00000 0.04803 0.06272 = 0.03453 -0.01266 0.00474 0.00375 N7 3 0.310353 0.555035 0.572567 11.00000 0.03731 0.04165 = 0.03462 -0.00234 0.00620 -0.00319 N8 3 0.094927 0.430609 0.583887 11.00000 0.04313 0.05225 = 0.04502 -0.01024 0.01396 -0.01147 AFIX 7 H8A 2 0.141079 0.321188 0.568308 11.00000 -1.20000 H8B 2 0.057194 0.406072 0.622167 11.00000 -1.20000 AFIX 0 C8 1 0.360868 0.705908 0.605267 11.00000 0.03888 0.04922 = 0.03367 -0.01442 0.00227 0.00178 C9 1 0.563652 0.803654 0.572351 11.00000 0.04039 0.03490 = 0.04052 -0.00763 0.00088 -0.00293 C10 1 0.488452 0.567034 0.522787 11.00000 0.03818 0.04851 = 0.03702 -0.00608 0.00543 -0.00539 HKLF 4 REM ww_a.res in P-1 REM R1 = 0.0782 for 1421 Fo > 4sig(Fo) and 0.1291 for all 2584 data REM 255 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.421, deepest hole -0.550, 1-sigma level 0.120 Q1 1 0.4734 -0.4217 0.9918 11.00000 0.05 0.42 Q2 1 0.4126 -0.1595 1.0277 11.00000 0.05 0.41 Q3 1 0.6967 -0.3571 0.9788 11.00000 0.05 0.40 Q4 1 0.7654 -0.5915 0.9409 11.00000 0.05 0.39 Q5 1 0.5738 -0.5357 0.9621 11.00000 0.05 0.37 Q6 1 0.3647 1.0133 0.7291 11.00000 0.05 0.37 Q7 1 -0.1171 0.2735 0.9190 11.00000 0.05 0.36 Q8 1 0.5779 -0.2668 1.0012 11.00000 0.05 0.36 Q9 1 -0.1520 -0.1765 0.9542 11.00000 0.05 0.36 Q10 1 0.5894 -0.2777 0.9582 11.00000 0.05 0.35 Q11 1 -0.0711 0.0268 0.8656 11.00000 0.05 0.35 Q12 1 0.5000 0.0000 1.0000 10.50000 0.05 0.35 Q13 1 0.3694 -0.5511 0.9717 11.00000 0.05 0.35 Q14 1 0.4661 -0.1382 0.9831 11.00000 0.05 0.34 Q15 1 0.3296 -0.0179 1.0142 11.00000 0.05 0.34 Q16 1 0.4922 0.0234 0.9607 11.00000 0.05 0.33 Q17 1 0.2401 -0.4406 1.0009 11.00000 0.05 0.33 Q18 1 0.8415 -0.4740 0.9089 11.00000 0.05 0.32 Q19 1 0.2116 0.2535 1.0012 11.00000 0.05 0.32 Q20 1 0.6863 -0.2279 0.9480 11.00000 0.05 0.32 ; _shelx_res_checksum 54257 _shelx_hkl_file ; -2 0 0 177.08 9.80 -2 0 0 168.88 8.00 -3 0 0 258.27 14.30 -3 0 0 256.97 11.90 -4 0 0 129.49 12.50 -5 0 0 101.49 13.90 -6 0 0 5.10 8.40 -5 1 0 27.40 9.30 -4 1 0 70.49 11.50 -3 1 0 12.80 4.50 -3 1 0 15.30 6.00 -1 1 0 273.97 10.00 0 1 0 495.75 15.00 -1 -1 0 -0.40 1.70 1 1 0 -0.10 1.90 -2 -1 0 175.68 9.00 2 1 0 165.78 8.40 -3 -1 0 27.60 6.60 3 1 0 31.70 5.30 -4 -1 0 94.79 11.70 -5 -1 0 2.20 5.70 -6 -1 0 -0.40 6.60 -5 2 0 152.08 16.30 -4 2 0 163.28 14.70 -3 2 0 4.50 4.40 -3 2 0 0.90 6.00 -2 2 0 2.40 4.50 -2 2 0 10.60 3.90 0 -2 0 152.88 7.50 0 2 0 138.89 8.00 -1 -2 0 151.68 7.50 1 2 0 153.38 8.30 -2 -2 0 95.09 6.80 2 2 0 99.79 7.30 -3 -2 0 49.10 6.80 -3 -2 0 43.30 6.30 3 2 0 49.90 6.90 -4 -2 0 18.60 5.90 -4 -2 0 9.00 5.50 -5 -2 0 135.19 13.10 -5 3 0 4.70 9.20 -4 3 0 13.10 8.20 -3 3 0 -2.60 4.90 -3 3 0 -2.10 6.40 -1 -3 0 521.45 19.00 1 3 0 512.65 20.20 -2 -3 0 62.29 6.70 2 3 0 65.69 7.60 -3 -3 0 96.69 8.60 3 3 0 82.49 9.00 -4 -3 0 -5.60 3.40 -5 -3 0 9.40 5.10 -5 4 0 3.20 9.90 -4 4 0 6.90 8.00 -3 4 0 6.10 7.30 -3 4 0 14.60 6.90 0 4 0 76.89 5.40 0 4 0 90.79 8.80 -1 -4 0 30.90 5.60 1 4 0 39.20 7.20 -2 -4 0 320.37 16.50 2 4 0 333.67 17.50 -3 -4 0 532.55 23.20 3 4 0 480.05 22.90 -4 -4 0 155.28 13.00 -5 -4 0 1.70 5.20 -4 5 0 5.50 8.90 -3 5 0 3.10 7.80 -3 5 0 7.50 5.90 -2 5 0 -2.20 5.50 -2 5 0 17.30 6.50 -1 5 0 -1.90 4.70 -1 5 0 7.60 6.10 0 5 0 82.39 10.90 -1 -5 0 126.39 11.10 1 5 0 89.79 10.80 -2 -5 0 4.70 5.70 2 5 0 4.00 5.60 -3 -5 0 17.70 6.60 3 5 0 12.80 6.60 -4 -5 0 10.00 5.90 -5 -5 0 31.70 9.40 -3 6 0 -0.10 6.80 -3 6 0 7.20 6.40 -2 6 0 125.69 13.80 -1 6 0 109.39 12.20 0 6 0 12.20 6.00 -1 -6 0 130.59 12.70 1 6 0 94.59 13.40 -2 -6 0 196.88 15.90 2 6 0 238.18 17.50 -3 -6 0 57.79 10.90 3 6 0 13.00 6.50 -4 -6 0 -0.20 5.80 -3 7 0 8.00 7.40 -2 7 0 0.80 5.40 -1 7 0 1.50 5.40 0 7 0 66.99 11.80 1 7 0 7.90 6.10 -2 -7 0 47.00 10.80 2 7 0 40.70 10.10 -3 -7 0 -9.20 7.20 3 7 0 -3.20 5.50 0 8 0 2.40 5.80 1 8 0 0.10 5.60 2 8 0 6.20 6.80 2 8 -1 1.80 6.70 1 8 -1 2.00 6.10 0 8 -1 3.20 5.40 -1 8 -1 5.50 7.40 -3 -7 1 1.60 8.70 2 7 -1 59.79 11.80 -2 -7 1 103.29 14.30 1 7 -1 96.89 14.90 0 7 -1 3.60 5.40 -1 7 -1 -2.30 5.70 -2 7 -1 1.50 6.60 -3 7 -1 5.30 6.30 -4 -6 1 0.40 6.80 3 6 -1 3.50 5.30 -3 -6 1 -4.80 6.20 -2 -6 1 57.49 10.20 1 6 -1 66.69 11.20 -1 -6 1 26.60 7.50 0 6 -1 51.79 10.10 -1 6 -1 11.10 6.50 -2 6 -1 34.20 9.20 -3 6 -1 -0.60 7.40 -3 6 -1 2.20 6.40 -5 -5 1 -4.90 5.90 -4 -5 1 6.20 5.60 3 5 -1 30.70 8.00 -3 -5 1 36.10 8.00 2 5 -1 -0.50 5.50 -2 -5 1 3.40 6.00 1 5 -1 49.20 9.30 -1 -5 1 58.79 8.90 0 5 -1 121.09 11.70 -1 5 -1 83.19 11.50 -2 5 -1 3.80 6.50 -2 5 -1 26.60 8.10 -3 5 -1 2.30 6.90 -3 5 -1 1.30 5.30 -4 5 -1 11.30 9.50 -5 -4 1 3.90 5.60 -4 -4 1 175.48 14.50 3 4 -1 14.90 6.20 -3 -4 1 13.10 5.80 2 4 -1 42.30 7.90 -2 -4 1 52.49 7.50 1 4 -1 289.57 15.40 -1 -4 1 287.57 14.60 0 4 -1 8.40 4.80 0 4 -1 -2.60 2.60 -1 4 -1 2.10 4.70 -1 4 -1 -4.20 3.70 -3 4 -1 12.60 6.30 -3 4 -1 12.60 8.00 -4 4 -1 27.90 10.50 -5 4 -1 4.60 9.40 -5 -3 1 -1.70 4.60 -4 -3 1 24.90 6.20 3 3 -1 28.90 6.30 -3 -3 1 41.10 6.70 2 3 -1 133.99 9.70 -2 -3 1 120.99 9.00 1 3 -1 355.46 15.50 -1 -3 1 362.66 15.00 0 3 -1 180.48 10.60 0 -3 1 175.48 10.00 -3 3 -1 -1.60 7.00 -3 3 -1 5.60 5.40 -4 3 -1 -1.50 7.20 -5 3 -1 -4.00 7.60 -5 -2 1 25.50 7.00 -4 -2 1 9.70 5.70 -4 -2 1 15.70 6.00 3 2 -1 15.00 4.60 -3 -2 1 7.10 4.40 -3 -2 1 9.50 4.10 2 2 -1 666.73 22.70 -2 -2 1 665.13 22.90 1 2 -1 348.47 13.60 -1 -2 1 339.47 13.00 0 2 -1 519.25 17.90 0 -2 1 515.45 17.20 -4 2 -1 100.19 13.80 -5 2 -1 34.60 10.00 -5 -1 1 52.49 9.70 -4 -1 1 72.49 10.20 3 1 -1 1029.50 32.90 -3 -1 1 1111.79 35.90 2 1 -1 17.10 3.20 -2 -1 1 17.00 4.00 1 1 -1 -1.60 1.80 -1 -1 1 -1.60 1.20 0 1 -1 1242.18 35.10 0 -1 1 1315.17 34.90 -1 1 -1 602.44 18.80 -2 1 -1 37.70 4.80 -2 1 -1 6.90 4.30 -3 1 -1 1.10 4.00 -3 1 -1 21.50 5.10 -4 1 -1 11.80 7.40 -5 1 -1 127.69 14.60 -5 0 1 15.40 8.00 -4 0 1 48.80 9.10 -3 0 1 72.79 8.90 -3 0 1 67.79 6.20 -2 0 1 104.89 5.80 -2 0 1 111.79 8.00 -1 0 1 1018.90 31.40 -1 0 1 1191.08 29.60 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0 5 19 24.60 9.50 0 5 19 23.30 8.80 1 5 19 8.40 6.40 1 5 19 16.30 8.50 2 5 19 -0.40 6.20 3 5 19 17.00 9.60 -1 6 19 5.90 8.00 0 6 19 0.30 5.90 1 6 19 2.10 6.00 2 6 19 16.80 8.80 0 5 -20 5.70 7.30 -1 5 -20 6.00 9.70 -2 -4 20 -4.10 5.80 -1 -4 20 1.80 6.70 0 4 -20 -0.80 6.80 -1 4 -20 -4.00 7.70 -2 4 -20 28.80 11.40 -3 -3 20 1.70 6.60 -2 -3 20 0.30 6.40 -1 -3 20 5.10 6.20 0 3 -20 -0.60 6.60 0 -3 20 17.00 6.80 -1 3 -20 26.00 9.90 -2 3 -20 27.40 10.90 -3 3 -20 -0.70 9.60 -3 -2 20 9.50 6.40 -2 -2 20 -1.30 5.00 -2 -2 20 -3.80 5.40 -1 -2 20 19.40 7.50 0 2 -20 1.20 6.80 0 -2 20 -2.70 4.10 -1 2 -20 14.70 7.90 -2 2 -20 0.70 7.30 -3 2 -20 -1.00 8.00 -4 2 -20 -4.00 8.70 -3 -1 20 7.10 5.50 -3 -1 20 18.20 7.50 -2 -1 20 8.70 6.40 -1 -1 20 44.90 9.70 0 1 -20 -5.20 5.30 0 -1 20 4.30 5.70 -1 1 -20 114.89 13.50 1 -1 20 122.09 13.10 -2 1 -20 59.09 11.80 -3 1 -20 24.80 10.30 -4 1 -20 5.30 10.20 -3 0 20 106.49 14.50 -2 0 20 93.49 13.20 -1 0 20 131.89 14.00 0 0 -20 376.46 19.70 0 0 20 400.16 22.80 -1 0 -20 12.70 7.20 1 0 20 12.20 6.70 -2 0 -20 16.40 7.50 -3 0 -20 -1.10 7.20 -4 0 -20 8.20 9.70 -3 1 20 14.60 7.40 -2 1 20 18.80 8.30 -1 1 20 6.20 6.60 0 -1 -20 0.20 5.10 0 1 20 -3.70 6.30 -1 -1 -20 28.10 7.90 1 1 20 27.50 7.90 -2 -1 -20 9.00 7.40 -3 -1 -20 7.20 8.00 -4 -1 -20 6.40 9.00 -3 2 20 1.30 7.20 -2 2 20 5.60 8.80 -1 2 20 21.30 8.90 0 -2 -20 217.48 14.20 0 2 20 214.48 17.60 1 2 20 12.00 7.40 1 2 20 18.10 8.10 -2 -2 -20 26.00 7.80 2 2 20 23.40 8.10 -3 -2 -20 18.60 8.00 -4 -2 -20 6.80 8.00 -3 3 20 -1.70 8.80 -2 3 20 4.30 8.40 -1 3 20 -7.60 7.00 0 3 20 75.49 10.70 0 3 20 113.19 14.30 1 3 20 109.29 14.00 1 3 20 67.79 10.80 2 3 20 98.69 14.10 2 3 20 90.79 13.10 3 3 20 9.60 7.40 -4 -3 -20 8.20 6.60 -2 4 20 2.40 8.70 -1 4 20 7.30 8.30 0 4 20 -2.50 5.50 0 4 20 6.90 7.30 1 4 20 -2.50 6.00 1 4 20 5.10 8.10 2 4 20 19.80 8.30 2 4 20 25.80 9.60 3 4 20 1.20 6.80 -2 5 20 15.50 9.70 -1 5 20 20.10 9.30 0 5 20 9.10 8.10 0 5 20 4.70 7.10 1 5 20 13.50 8.70 1 5 20 -2.90 6.00 2 5 20 0.30 6.00 3 5 20 2.80 6.70 1 6 20 -5.50 5.60 2 6 20 -2.10 6.40 -1 -4 21 2.70 7.90 -1 4 -21 5.70 9.20 -2 4 -21 12.10 10.40 -2 -3 21 2.80 7.00 0 -3 21 9.20 6.50 -1 3 -21 6.40 8.70 -2 3 -21 -4.10 7.30 -3 3 -21 0.10 8.40 -3 -2 21 4.60 5.50 -2 -2 21 14.10 7.40 -1 -2 21 10.80 6.70 0 -2 21 -0.70 5.80 -1 2 -21 11.60 8.40 -2 2 -21 -2.20 8.10 -3 2 -21 4.10 9.40 -3 -1 21 10.80 7.90 -2 -1 21 7.10 7.00 -1 -1 21 -1.90 5.90 0 -1 21 14.30 7.30 -1 1 -21 1.60 7.40 1 -1 21 -2.70 5.40 -2 1 -21 53.59 11.80 -3 1 -21 19.40 10.20 -4 1 -21 34.60 12.50 -3 0 21 -1.20 5.30 -2 0 21 143.19 15.10 -1 0 21 4.80 6.60 0 0 21 7.20 7.20 -1 0 -21 0.80 6.20 1 0 21 1.90 5.50 -2 0 -21 29.10 9.70 -3 0 -21 21.00 9.90 -4 0 -21 0.30 8.80 -3 1 21 -7.60 6.60 -2 1 21 0.90 7.40 -1 1 21 252.37 19.10 0 1 21 479.85 26.30 -1 -1 -21 207.68 16.20 1 1 21 196.38 17.00 -2 -1 -21 70.79 12.60 -3 -1 -21 118.39 14.80 -4 -1 -21 6.10 8.20 -3 2 21 -0.90 6.20 -2 2 21 -0.10 7.60 -1 2 21 4.60 6.30 0 2 21 7.70 7.10 -1 -2 -21 137.19 13.40 1 2 21 132.69 14.90 -2 -2 -21 8.40 6.20 2 2 21 2.70 6.00 -3 -2 -21 46.80 10.80 -4 -2 -21 8.30 7.80 -2 3 21 27.30 11.00 -1 3 21 178.18 17.80 0 3 21 9.50 7.60 1 3 21 -0.70 5.80 1 3 21 8.70 6.50 2 3 21 8.80 8.70 2 3 21 9.20 6.70 3 3 21 5.60 8.10 -2 4 21 -11.30 8.90 -1 4 21 30.90 10.50 0 4 21 63.99 12.00 1 4 21 29.80 10.20 1 4 21 16.90 8.70 2 4 21 7.40 7.60 2 4 21 7.10 7.60 3 4 21 2.40 8.20 -1 5 21 30.10 10.10 0 5 21 6.70 8.40 1 5 21 -0.10 7.20 1 5 21 4.50 8.50 2 5 21 -5.60 7.50 1 6 21 2.50 7.30 -1 4 -22 4.70 7.90 0 -3 22 2.40 5.30 -1 3 -22 12.40 8.60 -2 3 -22 9.70 10.00 -2 -2 22 -1.50 5.40 -1 -2 22 -0.60 5.70 0 -2 22 66.79 11.40 -1 2 -22 17.80 9.60 -2 2 -22 9.60 9.10 -3 2 -22 2.60 8.50 -3 -1 22 8.00 7.40 -2 -1 22 23.30 7.90 -1 -1 22 0.90 6.40 0 -1 22 -0.80 6.00 -1 1 -22 72.09 11.90 1 -1 22 54.89 10.60 -2 1 -22 -4.20 7.90 -3 1 -22 7.00 9.40 -3 0 22 24.80 9.50 -2 0 22 3.30 5.70 -1 0 22 7.40 6.00 0 0 22 155.18 15.70 -1 0 -22 22.70 8.40 1 0 22 20.20 8.50 -2 0 -22 9.50 7.80 -3 0 -22 1.50 7.40 -4 0 -22 9.10 10.60 -3 1 22 1.70 7.50 -2 1 22 4.60 6.90 -1 1 22 -1.40 6.60 0 1 22 3.30 6.10 -1 -1 -22 106.79 13.70 1 1 22 81.89 13.20 -2 -1 -22 55.99 11.80 -3 -1 -22 12.90 8.80 -4 -1 -22 -6.90 7.10 -2 2 22 9.50 7.70 -1 2 22 4.90 7.00 0 2 22 2.60 6.20 -1 -2 -22 28.00 8.40 1 2 22 14.30 8.50 -2 -2 -22 81.99 13.30 2 2 22 87.09 13.60 -3 -2 -22 7.40 8.80 -2 3 22 10.20 9.20 -1 3 22 0.40 7.80 0 3 22 4.80 7.30 1 3 22 7.80 7.50 1 3 22 7.20 6.70 2 3 22 40.10 10.80 2 3 22 37.90 10.10 -3 -3 -22 17.70 7.40 -2 4 22 34.80 12.40 -1 4 22 88.99 15.10 0 4 22 22.90 9.90 1 4 22 -1.70 5.60 1 4 22 30.70 10.80 2 4 22 -1.70 6.30 2 4 22 -0.70 6.50 3 4 22 -3.20 6.10 -1 5 22 11.90 9.40 0 5 22 6.00 8.40 1 5 22 -10.90 6.90 1 5 22 1.00 8.70 2 5 22 2.30 7.60 -1 3 -23 -3.70 6.50 -2 3 -23 -5.00 7.90 -1 -2 23 8.20 7.60 0 -2 23 23.10 8.50 -1 2 -23 15.80 9.30 -2 2 -23 6.30 8.50 -3 2 -23 -2.60 8.10 -2 -1 23 33.90 9.30 -1 -1 23 24.30 8.70 0 -1 23 0.40 6.30 -1 1 -23 21.60 9.50 1 -1 23 23.30 8.70 -2 1 -23 -2.40 7.20 -3 1 -23 -6.60 8.60 -2 0 23 7.40 7.00 -1 0 23 15.50 7.30 0 0 23 135.99 15.40 -1 0 -23 66.69 12.50 1 0 23 65.79 12.30 -2 0 -23 4.70 8.60 -3 0 -23 24.10 10.40 -2 1 23 5.20 6.20 -1 1 23 28.90 8.90 0 1 23 93.69 14.30 -1 -1 -23 -3.50 5.90 1 1 23 2.50 6.70 -2 -1 -23 14.20 8.50 -3 -1 -23 13.90 8.60 -2 2 23 26.90 10.20 -1 2 23 5.60 7.30 0 2 23 3.90 7.70 -1 -2 -23 55.09 10.90 1 2 23 48.60 11.60 -2 -2 -23 11.20 7.40 2 2 23 4.00 6.80 -3 -2 -23 36.50 11.20 -2 3 23 -6.20 8.20 -1 3 23 -3.30 7.50 0 3 23 56.09 12.10 1 3 23 -1.30 6.10 1 3 23 3.10 7.50 2 3 23 -2.30 6.50 2 3 23 5.80 8.30 -3 -3 -23 18.10 7.90 -1 4 23 29.90 10.70 0 4 23 -4.00 7.10 1 4 23 2.30 8.40 1 4 23 -1.10 6.40 2 4 23 10.10 8.20 2 4 23 -3.90 5.50 0 5 23 5.20 10.00 1 5 23 4.20 6.30 1 5 23 11.50 9.60 -1 3 -24 -2.90 8.60 -1 -2 24 2.80 6.80 0 -2 24 -3.20 5.50 -1 2 -24 -0.20 8.50 -2 2 -24 17.10 9.50 -2 -1 24 1.90 6.70 -1 -1 24 11.50 7.40 0 -1 24 3.50 5.80 -1 1 -24 44.00 11.60 1 -1 24 22.70 8.30 -2 1 -24 36.20 11.20 -3 1 -24 10.00 10.40 -2 0 24 -3.10 4.90 -1 0 24 3.00 6.00 0 0 24 -2.90 6.80 -1 0 -24 61.19 12.00 1 0 24 51.79 11.30 -2 0 -24 25.20 10.10 -3 0 -24 18.10 11.00 -2 1 24 14.20 7.80 -1 1 24 2.70 6.30 0 1 24 8.60 7.40 -1 -1 -24 102.79 14.40 1 1 24 125.99 16.60 -2 -1 -24 7.00 8.10 -3 -1 -24 -3.60 6.40 -2 2 24 17.40 8.90 -1 2 24 24.70 9.80 0 2 24 60.29 12.90 -1 -2 -24 140.99 14.80 1 2 24 179.08 18.10 -2 -2 -24 -1.00 6.30 2 2 24 -1.10 6.80 -3 -2 -24 42.30 12.00 -1 3 24 5.90 8.70 0 3 24 5.40 8.20 1 3 24 109.09 17.00 -2 -3 -24 13.50 6.70 2 3 24 -1.50 7.00 -1 4 24 1.90 9.00 0 4 24 1.60 9.10 1 4 24 5.60 8.50 1 4 24 -3.60 6.40 2 4 24 3.30 8.40 2 4 24 2.10 7.30 -1 -2 25 2.00 6.00 0 -2 25 1.30 6.40 -1 2 -25 1.10 8.90 -2 2 -25 6.50 9.10 -1 -1 25 -1.90 5.20 0 -1 25 18.50 8.20 -1 1 -25 61.09 12.70 1 -1 25 97.39 14.20 -2 1 -25 8.20 9.90 -1 0 25 2.30 6.00 0 0 25 -0.60 5.90 -1 0 -25 1.60 8.00 1 0 25 5.30 6.80 -2 0 -25 9.40 8.40 -1 1 25 5.60 6.70 0 1 25 0.10 7.20 -1 -1 -25 7.60 8.50 1 1 25 6.70 7.90 -2 -1 -25 -1.70 7.70 -3 -1 -25 -4.20 8.10 -1 2 25 10.00 8.70 0 2 25 1.70 6.90 -1 -2 -25 7.60 8.20 1 2 25 1.70 8.40 -2 -2 -25 23.80 9.90 2 2 25 1.00 7.00 -1 3 25 0.50 8.80 0 3 25 26.60 11.30 -1 -3 -25 16.40 9.70 1 3 25 0.30 8.50 -2 -3 -25 12.80 7.80 2 3 25 3.40 8.50 0 4 25 49.99 13.30 1 4 25 -1.10 8.00 1 4 25 2.70 8.30 0 -1 26 19.20 8.60 1 -1 26 10.90 8.00 -2 1 -26 7.50 9.40 -1 0 26 3.50 7.80 0 0 26 -4.40 6.30 1 0 26 -1.20 5.70 -2 0 -26 1.10 9.00 -1 1 26 10.20 7.90 0 1 26 4.30 6.50 1 1 26 42.60 11.40 -2 -1 -26 1.00 8.30 -1 2 26 5.20 6.60 0 2 26 7.90 10.00 1 2 26 31.20 10.30 -2 -2 -26 51.19 12.80 2 2 26 46.20 12.30 0 3 26 24.20 11.50 0 0 27 0.70 6.10 1 0 27 3.10 6.30 0 1 27 3.00 7.70 1 1 27 31.10 11.00 1 2 27 19.20 10.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 59054 _olex2_submission_special_instructions 'No special instructions were received' 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 O1 O 0.4867(12) 0.3804(8) 0.7184(2) 0.0880(16) Uani 1 1 d . . . . . O2 O 0.8664(10) 0.2163(7) 0.70182(19) 0.0767(14) Uani 1 1 d . . . . . O3 O 1.0615(10) -0.3814(7) 0.8234(2) 0.0757(13) Uani 1 1 d . . . . . O4 O 0.7044(11) -0.5283(7) 0.8573(3) 0.0976(18) Uani 1 1 d . . . . . O5 O -0.0737(9) -0.0016(8) 0.93521(19) 0.0743(14) Uani 1 1 d . . . . . O6 O 0.1471(10) 0.2561(7) 0.9400(2) 0.0785(15) Uani 1 1 d . . . . . N1 N 0.6507(11) 0.2451(8) 0.7302(2) 0.0583(13) Uani 1 1 d . . . . . N2 N 0.8186(11) -0.3812(7) 0.8398(2) 0.0548(13) Uani 1 1 d . . . . . N3 N 0.1171(9) 0.1013(8) 0.92007(19) 0.0516(12) Uani 1 1 d . . . . . C1 C 0.5806(11) 0.1098(8) 0.7824(2) 0.0442(13) Uani 1 1 d . . . . . C2 C 0.7260(11) -0.0683(8) 0.7878(2) 0.0450(13) Uani 1 1 d . . . . . H2 H 0.8649 -0.1024 0.7591 0.054 Uiso 1 1 calc R . . . . C3 C 0.6575(11) -0.1944(7) 0.8376(2) 0.0457(13) Uani 1 1 d . . . . . C4 C 0.4605(11) -0.1510(8) 0.8839(2) 0.0444(13) Uani 1 1 d . . . . . C5 C 0.3250(10) 0.0327(7) 0.8743(2) 0.0395(12) Uani 1 1 d . . . . . C6 C 0.3765(11) 0.1629(8) 0.8248(2) 0.0443(13) Uani 1 1 d . . . . . H6 H 0.2769 0.2824 0.8202 0.053 Uiso 1 1 calc R . . . . C7 C 0.4122(14) -0.2809(9) 0.9409(3) 0.0645(17) Uani 1 1 d . . . . . H7B H 0.3574 -0.2019 0.9735 0.097 Uiso 1 1 calc GR . . . . H7C H 0.5772 -0.3572 0.9490 0.097 Uiso 1 1 calc GR . . . . H7A H 0.2710 -0.3667 0.9365 0.097 Uiso 1 1 calc GR . . . . O7 O -0.0013(9) 0.6714(7) 0.67500(18) 0.0662(13) Uani 1 1 d . . . . . O8 O 0.3340(9) 0.8331(7) 0.69490(19) 0.0715(14) Uani 1 1 d . . . . . O9 O 0.5305(9) 1.1062(6) 0.6074(2) 0.0714(13) Uani 1 1 d . . . . . O10 O 0.9196(9) 1.0006(6) 0.5666(2) 0.0652(12) Uani 1 1 d . . . . . N4 N 0.6441(9) 0.7203(6) 0.52182(18) 0.0438(11) Uani 1 1 d . . . . . N5 N 0.6822(10) 0.9839(7) 0.58313(19) 0.0483(11) Uani 1 1 d . . . . . N6 N 0.2219(10) 0.7383(7) 0.66226(19) 0.0487(12) Uani 1 1 d . . . . . N7 N 0.3104(8) 0.5550(6) 0.57257(17) 0.0385(10) Uani 1 1 d . . . . . N8 N 0.0949(8) 0.4306(7) 0.58389(19) 0.0471(12) Uani 1 1 d . . . . . H8A H 0.1411 0.3212 0.5683 0.057 Uiso 1 1 d GR . . . . H8B H 0.0572 0.4061 0.6222 0.057 Uiso 1 1 d GR . . . . C8 C 0.3609(10) 0.7059(7) 0.6053(2) 0.0405(12) Uani 1 1 d . . . . . C9 C 0.5637(10) 0.8037(7) 0.5724(2) 0.0386(12) Uani 1 1 d . . . . . C10 C 0.4885(10) 0.5670(8) 0.5228(2) 0.0415(12) Uani 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 O1 0.104(4) 0.081(3) 0.068(3) 0.017(3) 0.013(3) 0.015(3) O2 0.072(3) 0.094(4) 0.058(3) 0.005(2) 0.023(2) -0.010(3) O3 0.065(3) 0.070(3) 0.088(3) -0.011(2) 0.002(2) 0.016(2) O4 0.084(4) 0.047(3) 0.164(6) -0.007(3) -0.018(4) -0.008(3) O5 0.049(2) 0.114(4) 0.062(3) -0.021(2) 0.013(2) -0.029(3) O6 0.091(3) 0.068(3) 0.074(3) -0.029(2) 0.027(3) -0.008(3) N1 0.065(3) 0.063(3) 0.043(3) 0.000(2) 0.011(2) -0.003(3) N2 0.054(3) 0.045(3) 0.067(3) -0.009(2) -0.010(3) 0.000(2) N3 0.043(3) 0.075(3) 0.036(2) -0.010(2) 0.008(2) -0.006(2) C1 0.046(3) 0.053(3) 0.034(3) -0.005(2) 0.001(2) -0.007(2) C2 0.046(3) 0.050(3) 0.040(3) -0.014(2) 0.001(2) -0.003(2) C3 0.048(3) 0.040(3) 0.051(3) -0.011(2) -0.008(2) -0.002(2) C4 0.043(3) 0.054(3) 0.038(3) -0.007(2) -0.002(2) -0.015(2) C5 0.034(3) 0.044(3) 0.041(3) -0.008(2) 0.004(2) -0.006(2) C6 0.043(3) 0.045(3) 0.044(3) -0.007(2) 0.003(2) -0.003(2) C7 0.077(4) 0.057(4) 0.058(4) 0.015(3) -0.007(3) -0.018(3) O7 0.059(3) 0.084(3) 0.056(2) -0.021(2) 0.023(2) -0.019(2) O8 0.069(3) 0.100(4) 0.051(2) -0.034(2) 0.000(2) -0.009(3) O9 0.069(3) 0.058(3) 0.092(3) -0.032(2) -0.014(2) 0.006(2) O10 0.055(3) 0.068(3) 0.074(3) -0.014(2) 0.008(2) -0.020(2) N4 0.043(2) 0.049(3) 0.040(2) -0.0079(19) 0.0047(19) -0.009(2) N5 0.055(3) 0.047(3) 0.043(2) -0.005(2) -0.005(2) -0.003(2) N6 0.048(3) 0.063(3) 0.035(2) -0.013(2) 0.005(2) 0.004(2) N7 0.037(2) 0.042(2) 0.035(2) -0.0023(17) 0.0062(17) -0.0032(18) N8 0.043(3) 0.052(3) 0.045(3) -0.010(2) 0.014(2) -0.011(2) C8 0.039(3) 0.049(3) 0.034(3) -0.014(2) 0.002(2) 0.002(2) C9 0.040(3) 0.035(3) 0.041(3) -0.008(2) 0.001(2) -0.003(2) C10 0.038(3) 0.049(3) 0.037(3) -0.006(2) 0.005(2) -0.005(2) 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' 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 O1 N1 C1 117.6(5) . . ? O2 N1 O1 124.3(5) . . ? O2 N1 C1 118.2(6) . . ? O3 N2 C3 118.4(5) . . ? O4 N2 O3 123.1(5) . . ? O4 N2 C3 118.4(5) . . ? O5 N3 C5 117.5(5) . . ? O6 N3 O5 124.8(5) . . ? O6 N3 C5 117.8(4) . . ? C2 C1 N1 118.1(5) . . ? C6 C1 N1 119.9(5) . . ? C6 C1 C2 121.9(5) . . ? C1 C2 H2 121.3 . . ? C1 C2 C3 117.4(5) . . ? C3 C2 H2 121.3 . . ? C2 C3 N2 114.2(5) . . ? C2 C3 C4 124.8(5) . . ? C4 C3 N2 121.0(5) . . ? C3 C4 C5 113.4(5) . . ? C3 C4 C7 123.8(6) . . ? C5 C4 C7 122.7(5) . . ? C4 C5 N3 119.6(5) . . ? C6 C5 N3 115.5(5) . . ? C6 C5 C4 124.8(5) . . ? C1 C6 C5 117.6(5) . . ? C1 C6 H6 121.2 . . ? C5 C6 H6 121.2 . . ? C4 C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? C4 C7 H7A 109.5 . . ? H7B C7 H7C 109.5 . . ? H7B C7 H7A 109.5 . . ? H7C C7 H7A 109.5 . . ? C9 N4 C10 105.0(4) . . ? O9 N5 C9 116.8(5) . . ? O10 N5 O9 125.8(5) . . ? O10 N5 C9 117.4(5) . . ? O7 N6 C8 118.4(4) . . ? O8 N6 O7 124.4(4) . . ? O8 N6 C8 117.2(4) . . ? C8 N7 N8 126.9(4) . . ? C10 N7 N8 126.4(4) . . ? C10 N7 C8 106.2(4) . . ? N7 N8 H8A 109.4 . . ? N7 N8 H8B 110.5 . . ? H8A N8 H8B 108.6 . . ? N7 C8 N6 123.3(4) . . ? C9 C8 N6 130.8(4) . . ? C9 C8 N7 105.8(4) . . ? N4 C9 N5 118.8(4) . . ? N4 C9 C8 111.5(4) . . ? C8 C9 N5 129.5(4) . . ? N4 C10 N7 111.4(4) . . ? N4 C10 C10 123.9(5) . 2_666 ? N7 C10 C10 124.7(5) . 2_666 ? 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 O1 N1 1.216(7) . ? O2 N1 1.204(6) . ? O3 N2 1.221(6) . ? O4 N2 1.208(6) . ? O5 N3 1.221(5) . ? O6 N3 1.216(6) . ? N1 C1 1.460(7) . ? N2 C3 1.462(7) . ? N3 C5 1.471(6) . ? C1 C2 1.377(8) . ? C1 C6 1.376(7) . ? C2 H2 0.9300 . ? C2 C3 1.382(8) . ? C3 C4 1.396(7) . ? C4 C5 1.396(8) . ? C4 C7 1.502(8) . ? C5 C6 1.378(7) . ? C6 H6 0.9300 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C7 H7A 0.9600 . ? O7 N6 1.222(6) . ? O8 N6 1.216(6) . ? O9 N5 1.220(6) . ? O10 N5 1.206(6) . ? N4 C9 1.334(6) . ? N4 C10 1.344(6) . ? N5 C9 1.456(6) . ? N6 C8 1.425(6) . ? N7 N8 1.401(5) . ? N7 C8 1.374(6) . ? N7 C10 1.358(6) . ? N8 H8A 0.8664 . ? N8 H8B 0.8666 . ? C8 C9 1.366(6) . ? C10 C10 1.431(10) 2_666 ? _cod_database_fobs_code 2300710