#------------------------------------------------------------------------------ #$Date: 2026-05-20 01:40:22 +0100 (Wed, 20 May 2026) $ #$Revision: 306000 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064412.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_7064412 loop_ _publ_author_name 'Li, Hao' 'Zu, Wen-Zhu' 'Fan, Xiao-Yu' 'Zhang, Qian' 'Huang, Yan' _publ_section_title ; Combined Computational and Experimental Study on Designing Balanced Tetrazole-Based Energetic Materials ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D6NJ01039C _journal_year 2026 _chemical_formula_moiety 'C2 H4 N10' _chemical_formula_sum 'C2 H4 N10' _chemical_formula_weight 168.15 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2026-03-18 deposited with the CCDC. 2026-05-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.096(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.2039(4) _cell_length_b 10.1051(6) _cell_length_c 10.3445(6) _cell_measurement_reflns_used 4201 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.50 _cell_measurement_theta_min 2.86 _cell_volume 628.98(7) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 10.42 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON 100' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0249 _diffrn_reflns_av_unetI/netI 0.0196 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 6110 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.500 _diffrn_reflns_theta_min 2.861 _diffrn_source.source 'Ius 2.0' _diffrn_source.type microfocus _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.141 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6760 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.776 _exptl_crystal_description rod _exptl_crystal_F_000 344 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.280 _refine_diff_density_min -0.196 _refine_diff_density_rms 0.053 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 121 _refine_ls_number_reflns 1425 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.072 _refine_ls_R_factor_all 0.0377 _refine_ls_R_factor_gt 0.0337 _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^)+(0.0461P)^2^+0.1733P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0849 _refine_ls_wR_factor_ref 0.0882 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1292 _reflns_number_total 1425 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj01039c2.cif _cod_data_source_block ZYB210506_a _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7064412 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.966 _shelx_estimated_absorpt_t_max 0.989 _shelx_res_file ; TITL ZYB210506_a.res in P2(1)/n ZYB210506_a.res created by SHELXL-2018/3 at 14:24:50 on 06-May-2021 CELL 0.71073 6.2039 10.1051 10.3445 90.000 104.096 90.000 ZERR 4.00 0.0004 0.0006 0.0006 0.000 0.002 0.000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H N UNIT 8 16 40 L.S. 10 ACTA BOND $H FMAP 2 PLAN -5 HTAB N10 N8_$5 EQIV $5 x+1, y, z HTAB N10 N4 HTAB N10 N9_$4 EQIV $4 x+1/2, -y+1/2, z-1/2 HTAB N9 N10_$3 EQIV $3 -x+3/2, y-1/2, -z+1/2 HTAB N9 N7_$2 EQIV $2 -x+1/2, y-1/2, -z+1/2 HTAB N9 N8 HTAB N9 N4_$1 EQIV $1 x-1, y, z CONF size 0.25 0.10 0.08 TEMP 23.000 WGHT 0.046100 0.173300 FVAR 2.10113 C1 1 0.770367 0.348678 0.442754 11.00000 0.02119 0.01806 = 0.01982 -0.00160 0.00476 0.00003 C2 1 0.658071 0.445712 0.346098 11.00000 0.02049 0.01784 = 0.01833 -0.00142 0.00341 -0.00158 N1 3 0.666916 0.255495 0.497606 11.00000 0.02183 0.02126 = 0.02108 0.00167 0.00574 0.00050 N2 3 0.820380 0.190253 0.588662 11.00000 0.03159 0.02754 = 0.02618 0.00680 0.00395 0.00450 N3 3 1.010673 0.241600 0.586952 11.00000 0.02822 0.02966 = 0.03101 0.00572 -0.00035 0.00320 N4 3 0.985606 0.342198 0.496898 11.00000 0.02216 0.02399 = 0.02971 0.00163 0.00102 0.00009 N5 3 0.743162 0.500176 0.251212 11.00000 0.02137 0.02090 = 0.02167 0.00160 0.00542 0.00005 N6 3 0.599510 0.591013 0.186746 11.00000 0.02885 0.02544 = 0.02742 0.00665 0.00468 0.00306 N7 3 0.431987 0.589825 0.240642 11.00000 0.02816 0.02901 = 0.02961 0.00662 0.00507 0.00700 N8 3 0.463356 0.500287 0.341696 11.00000 0.02415 0.02733 = 0.02384 0.00249 0.00572 0.00456 N9 3 0.445133 0.218757 0.476600 11.00000 0.02323 0.03320 = 0.03576 0.00161 0.00885 -0.00540 H9A 2 0.364931 0.295140 0.467217 11.00000 -1.50000 H9B 2 0.409431 0.173688 0.402628 11.00000 -1.50000 N10 3 0.939715 0.479838 0.212123 11.00000 0.02635 0.03926 = 0.03480 0.00384 0.01506 0.00364 H10A 2 0.918848 0.410510 0.155338 11.00000 -1.50000 H10B 2 1.043884 0.462978 0.282379 11.00000 -1.50000 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM ZYB210506_a.res in P2(1)/n REM wR2 = 0.0882, GooF = S = 1.072, Restrained GooF = 1.072 for all data REM R1 = 0.0337 for 1292 Fo > 4sig(Fo) and 0.0377 for all 1425 data REM 121 parameters refined using 0 restraints END WGHT 0.0460 0.1742 REM Highest difference peak 0.280, deepest hole -0.196, 1-sigma level 0.053 Q1 1 0.7183 0.3987 0.3982 11.00000 0.05 0.28 Q2 1 0.7283 0.4798 0.3140 11.00000 0.05 0.25 Q3 1 0.7133 0.2957 0.4564 11.00000 0.05 0.22 Q4 1 0.7403 0.2191 0.5383 11.00000 0.05 0.22 Q5 1 0.6827 0.5458 0.2223 11.00000 0.05 0.18 ; _shelx_res_checksum 67984 _shelx_hkl_file ; 1 0 0 1.70 0.60 -1 0 0 -0.10 0.40 -1 0 0 -0.10 0.50 -1 0 0 0.20 0.40 -2 0 0 6951.50 182.18 -2 0 0 6796.02 181.88 -3 0 0 1.10 1.50 -3 0 0 0.70 1.60 -3 0 0 -1.90 1.40 3 0 0 1.90 1.60 -4 0 0 1984.50 56.29 4 0 0 1906.21 56.69 -4 0 0 2050.29 56.09 -4 0 0 1927.41 56.09 -5 0 0 2.50 3.00 5 0 0 2.00 3.40 -6 0 0 2.50 4.00 -7 0 0 -6.40 5.50 7 0 0 -2.60 5.80 0 1 0 0.00 0.10 0 1 0 0.00 0.10 -1 -1 0 3155.38 83.69 -1 -1 0 3202.58 83.59 1 -1 0 3197.28 83.19 1 1 0 3094.99 83.59 -1 1 0 3250.47 83.49 -1 1 0 3161.38 83.39 -1 1 0 3118.79 83.09 1 1 0 3008.00 83.59 -2 -1 0 1139.99 32.40 2 -1 0 1082.69 32.40 -2 -1 0 1188.98 32.40 -2 1 0 1131.29 32.00 2 1 0 1080.99 32.50 2 1 0 1147.19 32.30 -2 1 0 1199.68 32.40 -2 1 0 1161.48 31.80 3 -1 0 1818.82 51.39 -3 -1 0 1824.12 51.39 -3 -1 0 1789.72 51.19 -3 -1 0 1880.81 51.39 3 1 0 1740.03 51.69 -3 1 0 1780.32 50.89 -3 1 0 1883.11 51.39 -3 1 0 1858.61 50.69 -4 -1 0 386.86 14.80 4 -1 0 355.46 14.60 -4 -1 0 386.66 14.50 -4 -1 0 385.86 14.60 -4 1 0 395.46 14.50 -4 1 0 392.06 14.70 4 1 0 388.06 15.30 -4 1 0 393.46 13.90 -5 -1 0 35.10 5.20 5 -1 0 30.50 5.10 5 1 0 24.30 4.60 -5 1 0 33.20 4.90 -6 -1 0 172.48 11.30 -6 1 0 133.09 12.70 -7 -1 0 5.40 6.00 7 1 0 3.20 6.20 -7 1 0 -1.80 5.60 -7 1 0 0.50 6.10 0 -2 0 43.20 1.40 0 -2 0 41.50 1.60 0 2 0 41.70 1.40 0 2 0 42.50 1.70 -1 -2 0 1328.77 37.10 1 -2 0 1360.36 36.30 1 -2 0 1405.86 36.80 -1 -2 0 1400.46 36.90 -1 2 0 1357.26 36.10 -1 2 0 1377.16 36.50 1 2 0 1266.37 37.00 1 2 0 1382.56 37.20 2 -2 0 1.20 1.10 -2 -2 0 -0.60 1.00 -2 -2 0 1.50 1.30 -2 2 0 2.40 1.40 2 2 0 -0.80 1.00 -2 2 0 4.50 1.40 2 2 0 0.90 1.10 -2 2 0 0.60 0.80 -3 -2 0 132.59 6.80 -3 -2 0 137.09 6.90 -3 -2 0 128.39 6.60 -3 2 0 130.49 5.80 -3 2 0 136.49 6.70 3 2 0 131.99 7.00 -3 2 0 129.29 6.10 -3 2 0 123.99 6.30 -4 -2 0 2.10 2.60 -4 -2 0 1.50 2.40 -4 -2 0 2.10 2.10 -4 2 0 1.20 1.90 -4 2 0 4.10 2.40 4 2 0 5.10 3.00 -4 2 0 3.40 2.70 -4 2 0 4.60 2.20 -5 -2 0 892.21 29.80 5 2 0 899.31 30.60 -5 2 0 893.11 28.90 -5 2 0 855.51 29.00 -6 -2 0 1155.88 38.30 -6 2 0 1158.58 38.20 -7 -2 0 81.09 11.10 -7 2 0 85.89 11.40 -7 2 0 73.89 9.40 7 2 0 100.89 12.90 0 -3 0 0.10 0.20 0 -3 0 0.30 0.40 0 3 0 0.20 0.30 0 3 0 0.50 0.50 -1 -3 0 2349.96 59.29 -1 -3 0 2226.18 58.49 1 -3 0 2156.98 57.89 1 -3 0 2234.38 58.59 1 3 0 1933.91 59.39 -1 3 0 2157.88 57.99 1 3 0 2270.27 59.29 -2 -3 0 2.20 1.40 -2 -3 0 0.80 1.10 2 -3 0 2.30 1.20 2 3 0 2.00 1.40 2 3 0 0.60 1.50 -2 3 0 2.10 0.80 -2 3 0 1.60 1.00 -3 -3 0 1556.14 46.10 -3 -3 0 1639.14 45.40 -3 3 0 1624.54 44.20 3 3 0 1577.54 46.00 -3 3 0 1668.83 45.00 -3 3 0 1581.64 45.10 -3 3 0 1617.44 45.60 3 3 0 1556.84 46.40 -4 -3 0 93.59 6.80 -4 -3 0 78.99 6.90 -4 -3 0 95.99 6.80 4 3 0 103.69 7.50 -4 3 0 95.59 6.10 -4 3 0 88.29 6.70 -4 3 0 96.79 6.10 -4 3 0 94.09 5.40 -5 3 0 380.66 15.20 -5 3 0 394.06 15.50 5 3 0 348.67 18.30 -5 3 0 365.36 14.20 -6 3 0 37.10 6.20 6 3 0 42.00 7.50 -7 -3 0 18.10 6.80 -7 3 0 16.00 6.60 7 3 0 -2.60 6.60 -7 3 0 6.70 5.90 1 -4 0 588.24 16.50 1 -4 0 560.34 15.70 -1 -4 0 541.45 17.70 -1 -4 0 596.14 16.30 1 4 0 582.94 17.30 -1 4 0 584.54 15.70 -1 4 0 574.04 15.60 1 4 0 557.74 17.00 2 -4 0 358.46 12.00 -2 -4 0 341.07 12.30 2 -4 0 359.86 11.10 -2 -4 0 373.36 11.80 2 4 0 336.77 12.40 2 4 0 365.16 12.60 -2 4 0 358.06 11.10 -2 4 0 376.36 10.40 -3 -4 0 3.50 1.70 -3 -4 0 2.50 2.30 -3 4 0 0.80 1.40 -3 4 0 3.20 2.10 3 4 0 4.50 2.60 3 4 0 3.20 2.10 -3 4 0 3.50 1.60 -3 4 0 2.50 1.30 -4 -4 0 449.95 16.80 -4 4 0 420.36 16.10 -4 4 0 420.86 15.20 4 4 0 442.06 17.40 -4 4 0 441.16 15.30 -4 4 0 432.66 14.10 -5 -4 0 430.36 18.60 -5 4 0 458.55 16.90 -5 4 0 445.26 16.80 -5 4 0 440.06 15.60 -6 -4 0 122.69 10.90 6 4 0 137.69 12.20 -6 4 0 119.69 9.90 -7 -4 0 115.99 12.80 -7 4 0 113.89 11.90 -7 4 0 113.59 12.10 7 4 0 138.59 14.60 0 -5 0 1.30 0.70 0 5 0 0.90 0.70 0 5 0 -0.10 0.90 1 -5 0 1708.63 47.40 1 -5 0 1827.52 48.50 -1 -5 0 1819.82 47.90 -1 -5 0 1793.22 49.10 1 5 0 1839.92 49.40 -1 5 0 1814.82 47.70 1 5 0 1795.62 49.20 -1 5 0 1714.73 47.40 -2 -5 0 1469.35 42.20 2 -5 0 1455.45 40.30 2 -5 0 1549.14 41.70 -2 -5 0 1437.86 40.90 -2 5 0 1479.45 39.50 -2 5 0 1462.15 40.10 2 5 0 1492.75 42.40 2 5 0 1491.25 42.50 -3 -5 0 439.46 14.60 3 -5 0 442.66 14.00 -3 -5 0 422.56 15.80 -3 5 0 438.06 12.80 -3 5 0 415.46 13.80 -3 5 0 442.76 13.80 3 5 0 430.96 16.20 -3 5 0 432.76 15.30 3 5 0 410.56 15.70 -4 -5 0 1260.97 39.80 -4 5 0 1319.57 36.40 -4 5 0 1309.07 37.80 4 5 0 1307.37 40.80 -4 5 0 1262.77 39.30 -4 5 0 1345.57 38.10 -5 5 0 954.30 30.50 -5 5 0 977.00 30.30 -5 5 0 975.90 28.80 -6 -5 0 54.19 8.00 -6 5 0 54.99 7.40 6 5 0 50.59 8.20 -6 5 0 50.69 7.00 -7 -5 0 157.28 14.70 -7 5 0 154.28 12.30 7 5 0 130.19 16.30 -7 5 0 145.39 12.70 0 -6 0 88.19 3.50 0 -6 0 90.59 3.30 0 6 0 86.19 4.10 0 6 0 77.99 3.60 1 -6 0 16.60 1.30 -1 -6 0 15.50 1.40 1 -6 0 15.10 1.90 -1 -6 0 17.10 2.30 -1 6 0 13.60 1.70 -1 6 0 16.60 1.20 1 6 0 12.90 2.10 1 6 0 15.60 2.50 -2 -6 0 568.54 16.80 2 -6 0 562.14 16.40 2 -6 0 556.54 17.80 -2 -6 0 577.14 18.50 2 6 0 560.64 18.60 -2 6 0 577.94 15.80 2 6 0 554.94 18.70 -2 6 0 560.94 15.90 -3 -6 0 928.41 29.50 3 -6 0 937.11 27.20 3 -6 0 934.81 28.90 -3 -6 0 996.80 29.00 -3 6 0 961.90 25.90 -3 6 0 953.00 26.80 -3 6 0 939.01 29.00 -3 6 0 921.11 27.10 3 6 0 954.50 30.30 3 6 0 892.61 29.60 -4 -6 0 2348.86 68.59 -4 6 0 2431.26 64.29 -4 6 0 2409.66 66.19 -4 6 0 2350.96 65.59 -4 6 0 2319.27 67.99 4 6 0 2458.15 69.99 -5 -6 0 3.90 5.10 -5 6 0 0.10 2.80 -5 6 0 4.10 3.60 5 6 0 -5.90 4.80 -5 6 0 1.10 2.50 -6 -6 0 70.09 9.20 -6 6 0 66.39 8.50 -6 6 0 56.19 7.60 6 6 0 45.10 8.30 0 -7 0 1.10 0.80 0 -7 0 -0.80 1.20 0 7 0 1.10 1.20 0 7 0 -1.80 1.50 -1 -7 0 980.70 26.70 1 -7 0 977.10 26.40 -1 -7 0 975.50 28.10 1 -7 0 979.90 27.80 -1 7 0 1009.00 26.70 1 7 0 939.91 28.70 -1 7 0 989.50 27.00 1 7 0 955.00 28.60 -2 -7 0 527.75 15.50 2 -7 0 522.95 15.20 2 -7 0 516.95 17.00 -2 -7 0 523.95 17.40 -2 7 0 539.05 14.90 2 7 0 518.55 17.90 2 7 0 498.15 17.60 -2 7 0 515.45 14.60 -3 -7 0 398.06 15.20 3 -7 0 374.96 14.70 -3 7 0 397.16 12.70 3 7 0 400.46 16.10 -3 7 0 403.96 11.60 3 7 0 352.46 15.30 -3 7 0 396.66 12.00 -4 -7 0 5.90 3.80 -4 7 0 2.60 1.50 -4 7 0 0.90 4.50 -4 7 0 2.40 1.70 -4 7 0 4.20 2.70 4 7 0 -1.00 6.10 -5 -7 0 25.00 5.70 -5 7 0 21.50 4.60 -5 7 0 26.90 3.80 5 7 0 36.70 7.20 -6 -7 0 364.66 19.30 -6 7 0 396.16 15.30 -6 7 0 369.86 16.50 6 7 0 406.26 21.50 0 -8 0 1240.28 33.50 0 -8 0 1197.38 33.80 0 8 0 1226.88 34.70 0 8 0 1246.48 34.80 1 -8 0 340.17 10.00 -1 -8 0 330.67 10.30 1 -8 0 344.07 11.70 -1 -8 0 349.17 11.60 -1 8 0 359.36 10.90 -1 8 0 345.07 10.60 1 8 0 345.77 12.60 1 8 0 357.56 12.80 -2 -8 0 152.08 7.70 2 -8 0 142.59 5.40 2 -8 0 144.79 7.60 -2 8 0 151.48 5.00 -2 8 0 145.49 5.30 2 8 0 141.39 8.10 2 8 0 146.79 8.30 3 -8 0 44.80 5.50 -3 -8 0 44.80 6.00 -3 8 0 42.60 2.60 3 8 0 36.90 5.40 -3 8 0 41.80 2.80 -4 -8 0 808.72 30.20 -4 8 0 806.32 23.80 -4 8 0 837.42 24.90 -4 8 0 826.92 24.90 4 8 0 839.02 30.00 -5 -8 0 1.00 5.00 -5 8 0 6.10 4.00 5 8 0 0.40 5.90 -5 8 0 2.80 2.50 -6 -8 0 39.60 8.40 6 8 0 31.90 8.90 -6 8 0 50.99 6.70 0 -9 0 2.70 1.20 0 -9 0 -0.70 1.40 0 9 0 -0.90 2.20 0 9 0 3.80 2.10 1 -9 0 312.17 9.40 1 -9 0 305.27 11.40 -1 -9 0 323.57 10.90 1 9 0 319.27 12.50 -1 9 0 326.97 10.50 -1 9 0 318.87 10.20 1 9 0 317.37 12.10 2 -9 0 178.58 9.30 -2 -9 0 188.38 8.90 2 9 0 192.58 10.20 -2 9 0 195.68 6.40 -2 9 0 189.88 6.30 2 9 0 172.38 10.10 3 -9 0 313.97 14.80 -3 -9 0 342.87 14.20 -3 9 0 336.97 10.60 -3 9 0 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11 4.10 2.50 -2 -7 11 47.30 5.90 -2 7 11 49.50 5.20 -1 -7 11 229.48 11.40 -1 7 11 222.58 10.30 0 -7 11 42.50 6.10 0 7 11 24.10 5.00 -5 0 12 2.30 3.50 -5 0 12 -1.30 3.60 -4 0 12 514.85 18.20 -4 0 12 520.15 17.00 -3 0 12 -2.70 3.00 -2 0 12 194.48 9.80 -2 0 12 195.68 7.10 -1 0 12 3.80 2.00 -1 0 12 3.30 3.60 0 0 12 1611.24 45.60 0 0 12 1588.04 48.30 1 0 12 0.60 4.90 -5 -1 12 17.20 4.40 -5 -1 12 25.40 5.10 -5 1 12 24.40 4.80 -5 1 12 28.00 4.30 -4 -1 12 18.30 4.10 -4 -1 12 23.40 3.60 -4 1 12 19.30 3.30 -4 1 12 14.70 3.80 -3 -1 12 8.00 3.40 -3 -1 12 5.70 2.10 -3 1 12 5.60 2.00 -3 1 12 7.30 3.40 -2 -1 12 358.56 11.00 -2 -1 12 348.27 13.90 -2 1 12 367.26 14.30 -1 -1 12 776.22 22.80 -1 -1 12 816.62 26.30 -1 1 12 770.52 26.10 0 -1 12 2.30 4.00 0 1 12 5.90 3.50 0 1 12 0.50 4.30 1 -1 12 6.10 5.50 1 1 12 16.80 6.00 -5 -2 12 6.10 4.30 -5 -2 12 4.70 4.30 -5 2 12 6.40 3.20 -5 2 12 1.40 3.50 -4 -2 12 9.90 3.80 -4 -2 12 10.50 3.30 -4 2 12 15.80 3.80 -4 2 12 11.30 2.90 -3 -2 12 30.10 4.20 -3 -2 12 29.20 3.40 -3 2 12 32.20 4.50 -3 2 12 26.90 3.50 -2 -2 12 -4.40 3.20 -2 -2 12 0.90 1.40 -2 2 12 -1.20 1.60 -2 2 12 -0.50 3.30 -1 -2 12 25.50 4.70 -1 2 12 51.59 7.20 -1 2 12 37.30 4.20 0 -2 12 10.70 4.20 0 2 12 16.40 3.90 0 2 12 19.80 5.30 1 -2 12 4.00 5.00 1 2 12 -1.10 5.90 1 2 12 -8.00 4.70 -4 -3 12 14.10 4.30 -4 3 12 13.00 3.50 -4 3 12 11.80 2.90 -3 -3 12 291.67 10.10 -3 -3 12 300.07 13.00 -3 3 12 298.07 12.40 -3 3 12 308.97 10.50 -2 -3 12 -0.20 3.30 -2 3 12 11.80 2.40 -2 3 12 11.00 3.80 -1 -3 12 91.49 7.90 -1 3 12 66.59 8.20 -1 3 12 85.69 5.50 0 -3 12 28.80 5.30 0 3 12 35.10 6.30 0 3 12 50.99 6.40 1 -3 12 157.68 11.70 1 3 12 148.19 11.40 1 3 12 163.98 13.70 -4 -4 12 30.50 5.10 -4 4 12 21.40 3.20 -4 4 12 31.20 4.40 -3 -4 12 3.90 3.90 -3 4 12 6.50 2.40 -3 4 12 11.00 3.60 -2 -4 12 268.67 12.20 -2 4 12 266.47 12.50 -2 4 12 276.67 10.00 -1 -4 12 125.99 9.20 -1 4 12 132.09 10.10 -1 4 12 123.49 7.00 0 -4 12 257.87 13.50 0 4 12 252.37 12.00 0 4 12 289.27 14.70 -3 -5 12 249.88 11.80 -3 5 12 238.38 9.20 -2 -5 12 86.69 7.60 -2 5 12 82.99 5.70 -2 5 12 80.79 8.50 -1 -5 12 3.30 3.90 -1 5 12 4.30 3.00 -1 5 12 -5.30 4.90 0 -5 12 -3.20 4.30 0 5 12 15.60 5.90 0 5 12 9.70 4.50 -3 0 13 28.70 3.30 -3 0 13 33.70 5.20 -2 0 13 -2.80 3.90 -1 0 13 86.59 8.90 0 0 13 7.70 5.40 -3 -1 13 43.60 5.80 -3 -1 13 28.80 3.90 -3 1 13 31.90 4.90 -3 1 13 30.30 4.20 -2 -1 13 12.50 4.40 -2 1 13 -3.80 4.00 -2 1 13 6.90 2.40 -1 -1 13 235.38 12.90 -1 1 13 259.57 10.70 -1 1 13 263.57 13.60 -3 -2 13 474.25 17.70 -3 2 13 457.65 17.70 -3 2 13 477.35 15.10 -2 -2 13 -0.10 3.90 -2 2 13 5.20 4.70 -2 2 13 4.40 2.50 -1 -2 13 8.60 4.50 -1 2 13 5.10 3.50 -1 2 13 21.50 5.40 -2 -3 13 45.40 6.30 -2 3 13 46.60 6.40 -2 3 13 52.59 5.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 4900 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.77037(18) 0.34868(10) 0.44275(10) 0.0197(2) Uani 1 1 d . . . . . C2 C 0.65807(17) 0.44571(10) 0.34610(10) 0.0191(2) Uani 1 1 d . . . . . N1 N 0.66692(16) 0.25549(9) 0.49761(9) 0.0213(2) Uani 1 1 d . . . . . N2 N 0.82038(17) 0.19025(10) 0.58866(10) 0.0290(3) Uani 1 1 d . . . . . N3 N 1.01067(18) 0.24160(10) 0.58695(11) 0.0309(3) Uani 1 1 d . . . . . N4 N 0.98561(16) 0.34220(10) 0.49690(10) 0.0262(2) Uani 1 1 d . . . . . N5 N 0.74316(16) 0.50018(9) 0.25121(9) 0.0213(2) Uani 1 1 d . . . . . N6 N 0.59951(17) 0.59101(10) 0.18675(10) 0.0276(2) Uani 1 1 d . . . . . N7 N 0.43199(17) 0.58982(10) 0.24064(10) 0.0293(3) Uani 1 1 d . . . . . N8 N 0.46336(16) 0.50029(9) 0.34170(10) 0.0251(2) Uani 1 1 d . . . . . N9 N 0.44513(18) 0.21876(12) 0.47660(12) 0.0304(3) Uani 1 1 d . . . . . H9A H 0.365(3) 0.2951(17) 0.4672(17) 0.046 Uiso 1 1 d . U . . . H9B H 0.409(3) 0.1737(18) 0.4026(18) 0.046 Uiso 1 1 d . U . . . N10 N 0.93971(19) 0.47984(12) 0.21212(12) 0.0322(3) Uani 1 1 d . . . . . H10A H 0.919(3) 0.4105(18) 0.1553(18) 0.048 Uiso 1 1 d . U . . . H10B H 1.044(3) 0.4630(18) 0.2824(18) 0.048 Uiso 1 1 d . 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 C1 0.0212(5) 0.0181(5) 0.0198(5) -0.0016(4) 0.0048(4) 0.0000(4) C2 0.0205(5) 0.0178(5) 0.0183(5) -0.0014(4) 0.0034(4) -0.0016(4) N1 0.0218(5) 0.0213(5) 0.0211(4) 0.0017(3) 0.0057(4) 0.0005(3) N2 0.0316(6) 0.0275(5) 0.0262(5) 0.0068(4) 0.0040(4) 0.0045(4) N3 0.0282(5) 0.0297(5) 0.0310(5) 0.0057(4) -0.0003(4) 0.0032(4) N4 0.0222(5) 0.0240(5) 0.0297(5) 0.0016(4) 0.0010(4) 0.0001(4) N5 0.0214(5) 0.0209(5) 0.0217(4) 0.0016(3) 0.0054(4) 0.0000(3) N6 0.0288(5) 0.0254(5) 0.0274(5) 0.0066(4) 0.0047(4) 0.0031(4) N7 0.0282(5) 0.0290(5) 0.0296(5) 0.0066(4) 0.0051(4) 0.0070(4) N8 0.0242(5) 0.0273(5) 0.0238(5) 0.0025(4) 0.0057(4) 0.0046(4) N9 0.0232(5) 0.0332(6) 0.0358(6) 0.0016(5) 0.0089(4) -0.0054(4) N10 0.0263(6) 0.0393(6) 0.0348(6) 0.0038(5) 0.0151(5) 0.0036(4) 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' 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 N4 C1 N1 108.97(10) . . ? N4 C1 C2 126.37(10) . . ? N1 C1 C2 124.54(10) . . ? N8 C2 N5 108.89(9) . . ? N8 C2 C1 126.03(10) . . ? N5 C2 C1 124.96(10) . . ? N2 N1 C1 108.18(9) . . ? N2 N1 N9 119.06(9) . . ? C1 N1 N9 132.76(10) . . ? N3 N2 N1 106.73(9) . . ? N2 N3 N4 110.87(9) . . ? C1 N4 N3 105.24(9) . . ? N6 N5 C2 108.25(9) . . ? N6 N5 N10 118.76(9) . . ? C2 N5 N10 132.99(10) . . ? N7 N6 N5 106.63(9) . . ? N6 N7 N8 110.97(9) . . ? C2 N8 N7 105.26(9) . . ? N1 N9 H9A 106.5(11) . . ? N1 N9 H9B 107.9(11) . . ? H9A N9 H9B 109.5(16) . . ? N5 N10 H10A 107.9(11) . . ? N5 N10 H10B 108.3(12) . . ? H10A N10 H10B 110.7(17) . . ? 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 C1 N4 1.3179(14) . ? C1 N1 1.3409(14) . ? C1 C2 1.4516(15) . ? C2 N8 1.3186(14) . ? C2 N5 1.3407(14) . ? N1 N2 1.3385(14) . ? N1 N9 1.3902(14) . ? N2 N3 1.2936(15) . ? N3 N4 1.3619(14) . ? N5 N6 1.3387(13) . ? N5 N10 1.3903(14) . ? N6 N7 1.2936(14) . ? N7 N8 1.3602(13) . ? N9 H9A 0.911(18) . ? N9 H9B 0.871(18) . ? N10 H10A 0.903(19) . ? N10 H10B 0.864(19) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N10 H10B N8 0.864(19) 2.552(19) 3.2050(16) 133.1(14) 1_655 yes N10 H10B N4 0.864(19) 2.634(18) 3.2070(15) 124.9(14) . yes N10 H10A N9 0.903(19) 2.302(19) 3.1629(16) 159.3(15) 4_665 yes N9 H9B N10 0.871(18) 2.581(18) 3.2909(16) 139.2(14) 2_645 yes N9 H9B N7 0.871(18) 2.423(18) 3.1081(15) 135.8(14) 2_545 yes N9 H9A N8 0.911(18) 2.597(17) 3.1828(15) 122.8(13) . yes N9 H9A N4 0.911(18) 2.492(18) 3.1653(15) 131.0(14) 1_455 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N4 C1 C2 N8 -141.78(12) . . . . ? N1 C1 C2 N8 33.72(17) . . . . ? N4 C1 C2 N5 34.00(17) . . . . ? N1 C1 C2 N5 -150.51(11) . . . . ? N4 C1 N1 N2 0.54(12) . . . . ? C2 C1 N1 N2 -175.63(9) . . . . ? N4 C1 N1 N9 -179.27(11) . . . . ? C2 C1 N1 N9 4.57(19) . . . . ? C1 N1 N2 N3 -0.92(12) . . . . ? N9 N1 N2 N3 178.92(10) . . . . ? N1 N2 N3 N4 0.96(13) . . . . ? N1 C1 N4 N3 0.04(12) . . . . ? C2 C1 N4 N3 176.11(10) . . . . ? N2 N3 N4 C1 -0.63(13) . . . . ? N8 C2 N5 N6 0.34(12) . . . . ? C1 C2 N5 N6 -176.05(10) . . . . ? N8 C2 N5 N10 -179.81(12) . . . . ? C1 C2 N5 N10 3.80(19) . . . . ? C2 N5 N6 N7 -0.69(12) . . . . ? N10 N5 N6 N7 179.44(10) . . . . ? N5 N6 N7 N8 0.79(13) . . . . ? N5 C2 N8 N7 0.13(12) . . . . ? C1 C2 N8 N7 176.47(10) . . . . ? N6 N7 N8 C2 -0.58(13) . . . . ?