#------------------------------------------------------------------------------ #$Date: 2021-07-04 04:25:13 +0300 (Sun, 04 Jul 2021) $ #$Revision: 266948 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518809.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_4518809 loop_ _publ_author_name 'Zheng, Yue' 'Qi, Xiujuan' 'Chen, Sitong' 'Song, Siwei' 'Zhang, Yaping' 'Wang, Kangcai' 'Zhang, Qinghua' _publ_section_title ; Self-Assembly of Nitrogen-Rich Heterocyclic Compounds with Oxidants for the Development of High-Energy Materials. ; _journal_issue 24 _journal_name_full 'ACS applied materials & interfaces' _journal_page_first 28390 _journal_page_last 28397 _journal_paper_doi 10.1021/acsami.1c07558 _journal_volume 13 _journal_year 2021 _chemical_formula_moiety 'N O3, C4 H5 N6 O2' _chemical_formula_sum 'C4 H5 N7 O5' _chemical_formula_weight 231.15 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-09-17 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.66130(10) _cell_length_b 11.1387(2) _cell_length_c 15.5700(2) _cell_measurement_reflns_used 5554 _cell_measurement_temperature 295.51(14) _cell_measurement_theta_max 76.7700 _cell_measurement_theta_min 3.9420 _cell_volume 1675.55(4) _computing_cell_refinement 'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)' _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_environment air _diffrn_ambient_temperature 295.51(14) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 81.00 120.00 0.50 0.47 -- 47.45 158.00 -7.00 78 2 \w 95.00 170.00 0.50 1.87 -- 107.75 10.00 48.00 150 3 \w 43.00 113.00 0.50 1.87 -- 107.75-118.00 112.00 140 4 \w 81.00 167.00 0.50 1.87 -- 107.75 139.00 -84.00 172 5 \w -62.00 24.00 0.50 0.47 -- -47.45 57.00 150.00 172 6 \w 71.00 119.00 0.50 0.47 -- 47.45 125.00 60.00 96 7 \w 83.00 118.00 0.50 0.47 -- 47.45 125.00 90.00 70 8 \w 83.00 109.00 0.50 0.47 -- 47.45 125.00 30.00 52 9 \w 72.00 98.00 0.50 0.47 -- 47.45 125.00 -30.00 52 10 \w -109.00 -84.00 0.50 1.87 -- -106.00 61.00 -90.00 50 11 \w -89.00 -33.00 0.50 1.87 -- -106.00 77.00 120.00 112 12 \w -67.00 -41.00 0.50 1.87 -- -106.00 61.00 -90.00 52 13 \w 101.00 130.00 0.50 1.87 -- 107.75 -77.00 -90.00 58 14 \w 36.00 76.00 0.50 1.87 -- 107.75 -77.00 -90.00 80 15 \w 87.00 123.00 0.50 1.87 -- 107.75 77.00 -90.00 72 16 \w 61.00 108.00 0.50 1.87 -- 107.75 -94.00 120.00 94 17 \w 115.00 141.00 0.50 1.87 -- 107.75 15.00 -60.00 52 18 \w 145.00 176.00 0.50 1.87 -- 107.75 15.00 -60.00 62 19 \w 37.00 80.00 0.50 1.87 -- 107.75 -94.00-150.00 86 20 \w 90.00 120.00 0.50 1.87 -- 107.75 -30.00 120.00 60 21 \w 54.00 79.00 0.50 1.87 -- 107.75 -30.00 120.00 50 22 \w 141.00 168.00 0.50 1.87 -- 107.75 77.00 -90.00 54 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.1437732000 _diffrn_orient_matrix_UB_12 0.0580125000 _diffrn_orient_matrix_UB_13 0.0106625000 _diffrn_orient_matrix_UB_21 0.0656500000 _diffrn_orient_matrix_UB_22 0.1254267000 _diffrn_orient_matrix_UB_23 -0.0085226000 _diffrn_orient_matrix_UB_31 -0.0214154000 _diffrn_orient_matrix_UB_32 -0.0045933000 _diffrn_orient_matrix_UB_33 -0.0980006000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0297 _diffrn_reflns_av_unetI/netI 0.0283 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 10530 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 77.766 _diffrn_reflns_theta_min 5.683 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.477 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.62827 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.833 _exptl_crystal_description block _exptl_crystal_F_000 944 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.178 _refine_diff_density_min -0.230 _refine_diff_density_rms 0.046 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 145 _refine_ls_number_reflns 1762 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.0407 _refine_ls_R_factor_gt 0.0362 _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^)+(0.0569P)^2^+0.4039P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0993 _refine_ls_wR_factor_ref 0.1040 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1557 _reflns_number_total 1762 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file am1c07558_si_003.cif _cod_data_source_block exp_1609_zy-hno3 _cod_depositor_comments 'Adding full bibliography for 4518807--4518809.cif.' _cod_original_cell_volume 1675.56(4) _cod_database_code 4518809 _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 0.777 _shelx_estimated_absorpt_t_min 0.757 _diffrn_oxdiff_digest_frames ; 012b5ef8b3f6f33e0f14c805df78aff58501864fc70 ; _diffrn_oxdiff_digest_hkl ; 01055fd6791847d7b9b68ffd759f331ae8fdcf ; _reflns_odcompleteness_completeness 98.98 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 77.17 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All N(H) groups, All N(H,H) groups 2.a Aromatic/amide H refined with riding coordinates: N4(H4) 2.b X=CH2 refined with riding coordinates: N3(H3A,H3B), N6(H6A,H6B) ; _shelx_res_file ; exp_1609_zy-hno3.res created by SHELXL-2014/7 TITL exp_1609_zy-hno3_a.res in Pbca REM Old TITL exp_1609_ZY-HNO3 in P222 REM SHELXT solution in Pbca REM R1 0.193, Rweak 0.026, Alpha 0.012, Orientation as input REM Formula found by SHELXT: N5 O5 CELL 1.54184 9.6613 11.1387 15.57 90 90 90 ZERR 8 0.0001 0.0002 0.0002 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N O UNIT 32 40 56 40 L.S. 4 PLAN -4 SIZE 0.2 0.2 0.18 fmap 2 acta REM REM REM WGHT 0.056900 0.403900 FVAR 0.44997 O3 4 0.154248 0.472140 0.569399 11.00000 0.04808 0.04385 = 0.05141 0.00436 0.00691 0.00812 O5 4 -0.029705 0.555255 0.622470 11.00000 0.04192 0.05739 = 0.05034 0.00838 0.01609 -0.00151 O2 4 0.675246 0.615777 0.257508 11.00000 0.04468 0.05870 = 0.04191 0.00520 0.01344 -0.00635 O4 4 0.102079 0.654656 0.536804 11.00000 0.05242 0.04408 = 0.06818 0.01473 0.01886 -0.00149 O1 4 0.753869 0.419585 0.252343 11.00000 0.04428 0.07536 = 0.04579 -0.00684 0.00815 0.01783 N4 3 0.346241 0.510654 0.437396 11.00000 0.02942 0.03670 = 0.03530 0.00065 0.00306 -0.00317 AFIX 43 H4 2 0.273461 0.517238 0.468847 11.00000 -1.20000 AFIX 0 N5 3 0.402696 0.396056 0.432658 11.00000 0.03696 0.03333 = 0.03934 0.00445 -0.00253 -0.00435 N1 3 0.668569 0.488377 0.282144 11.00000 0.03445 0.05086 = 0.03160 -0.00140 0.00156 0.00303 N7 3 0.074826 0.560756 0.576673 11.00000 0.03361 0.03901 = 0.03449 0.00105 0.00162 -0.00291 N3 3 0.328048 0.715075 0.412255 11.00000 0.03743 0.03629 = 0.04721 -0.00230 0.00406 0.00336 AFIX 93 H3A 2 0.257181 0.720296 0.445469 11.00000 -1.20000 H3B 2 0.359183 0.778079 0.386837 11.00000 -1.20000 AFIX 0 N2 3 0.572148 0.676406 0.298781 11.00000 0.04637 0.04332 = 0.04093 0.00360 0.00865 -0.00554 N6 3 0.572186 0.272508 0.377711 11.00000 0.05732 0.03698 = 0.05818 0.00336 -0.00227 0.00957 AFIX 93 H6A 2 0.541536 0.212950 0.407270 11.00000 -1.20000 H6B 2 0.642774 0.263232 0.344722 11.00000 -1.20000 AFIX 0 C1 1 0.388650 0.611017 0.400363 11.00000 0.02758 0.03489 = 0.02950 -0.00118 -0.00270 -0.00249 C3 1 0.562924 0.480723 0.335864 11.00000 0.02955 0.03871 = 0.02907 -0.00054 -0.00203 0.00084 C2 1 0.507209 0.595655 0.344575 11.00000 0.03192 0.03419 = 0.02984 0.00059 -0.00067 -0.00308 C4 1 0.509869 0.379912 0.383065 11.00000 0.03583 0.03396 = 0.03315 -0.00029 -0.00785 0.00002 HKLF 4 REM exp_1609_zy-hno3_a.res in Pbca REM R1 = 0.0362 for 1557 Fo > 4sig(Fo) and 0.0407 for all 1762 data REM 145 parameters refined using 0 restraints END WGHT 0.0567 0.4070 REM Highest difference peak 0.178, deepest hole -0.230, 1-sigma level 0.046 Q1 1 0.5251 0.5425 0.3374 11.00000 0.05 0.18 Q2 1 0.5396 0.4299 0.3556 11.00000 0.05 0.17 Q3 1 0.4462 0.6074 0.3708 11.00000 0.05 0.16 Q4 1 0.1624 0.6449 0.5767 11.00000 0.05 0.14 ; _shelx_res_checksum 15658 _shelx_hkl_file ; 0 0 -1 0.02 0.11 0 0 -2 12.27 0.68 0 0 -2 5.55 0.48 0 0 -3 -0.16 0.43 0 0 -3 -0.04 0.31 0 0 -4 1487.55 62.25 0 0 -5 0.06 0.42 0 0 -6 8552.85 356.06 0 0 -7 0.18 0.45 0 0 -8 1.14 0.53 0 0 -9 -0.12 0.55 0 0 -10 286.55 12.96 0 0 -11 -0.28 0.60 0 0 -11 -0.31 0.43 0 0 -11 0.28 0.53 0 0 -11 -0.13 0.44 0 0 -11 0.17 0.60 0 0 -11 0.24 0.54 0 0 -12 85.58 3.81 0 0 -12 84.93 4.05 0 0 -12 81.88 4.12 0 0 -12 74.70 3.94 0 0 -12 81.11 4.16 0 0 -13 -0.34 0.45 0 0 -13 -0.59 0.59 0 0 -13 0.77 0.73 0 0 -13 0.30 0.51 0 0 -13 1.03 0.76 0 0 -14 11.00 0.85 0 0 -14 11.22 1.11 0 0 -14 13.67 1.29 0 0 -14 10.07 1.02 0 0 -14 9.58 1.14 0 0 -15 0.58 0.69 0 0 -15 -0.84 0.76 0 0 -15 0.26 0.62 0 0 -16 36.37 2.19 0 0 -16 36.04 2.27 0 0 -16 35.76 2.13 0 0 -17 -0.33 0.70 0 0 -17 -0.21 0.54 0 0 -18 5.18 0.72 0 0 -18 4.09 0.60 0 0 -19 -0.11 0.23 0 1 0 2.28 0.22 0 1 -1 -0.03 0.21 0 -1 -1 0.19 0.26 0 -1 -2 0.04 0.18 0 -1 -3 0.13 0.50 0 -1 -3 0.28 0.27 0 -1 -4 0.16 0.59 0 -1 -4 -0.04 0.30 0 1 -4 -0.13 0.49 0 -1 -5 0.40 0.62 0 1 -5 -0.32 0.60 0 -1 -5 -0.14 0.34 0 -1 -6 -0.61 0.72 0 -1 -6 -0.06 0.38 0 1 -6 -0.28 0.58 0 -1 -7 -0.29 0.70 0 -1 -7 0.21 0.40 0 1 -7 -0.11 0.53 0 1 -8 0.12 0.60 0 -1 -8 0.16 0.37 0 1 -9 -0.14 0.64 0 -1 -9 -0.18 0.42 0 -1 -10 -0.08 0.56 0 1 -10 -0.08 0.53 0 1 -10 -0.16 0.56 0 -1 -10 -0.10 0.40 0 1 -11 -0.17 0.74 0 -1 -11 -0.35 0.43 0 1 -11 0.05 0.47 0 -1 -11 0.25 0.59 0 1 -11 -0.06 0.41 0 -1 -11 -0.07 0.48 0 -1 -11 -0.14 0.49 0 1 -11 -0.21 0.48 0 1 -11 0.42 0.61 0 -1 -11 0.52 0.65 0 1 -12 0.09 0.62 0 1 -12 -0.36 0.62 0 1 -12 -0.32 0.48 0 -1 -12 -0.28 0.64 0 -1 -12 -0.46 0.52 0 1 -12 -0.32 0.46 0 1 -12 0.62 0.55 0 -1 -12 -0.08 0.59 0 -1 -12 -0.10 0.72 0 1 -12 0.38 0.68 0 -1 -13 0.51 0.60 0 1 -13 -0.17 0.61 0 1 -13 -0.11 0.48 0 -1 -13 -0.89 0.69 0 -1 -13 0.90 0.59 0 1 -13 0.20 0.48 0 1 -13 -0.19 0.64 0 -1 -13 0.21 0.72 0 1 -13 -0.51 0.74 0 1 -14 -0.11 0.44 0 -1 -14 -0.09 0.65 0 1 -14 -0.58 0.66 0 -1 -14 0.61 0.74 0 -1 -14 0.75 0.62 0 -1 -14 0.65 0.79 0 1 -14 -0.10 0.74 0 1 -15 -0.10 0.41 0 -1 -15 0.09 0.59 0 -1 -15 -0.10 0.71 0 1 -15 0.19 0.68 0 -1 -15 0.24 0.56 0 -1 -15 -0.11 0.75 0 1 -15 0.93 0.74 0 -1 -16 -0.86 0.58 0 -1 -16 0.19 0.74 0 1 -16 0.09 0.73 0 -1 -16 0.62 0.64 0 1 -16 -0.33 0.63 0 1 -16 0.04 0.36 0 -1 -17 0.81 0.58 0 1 -17 0.07 0.53 0 1 -17 -0.08 0.61 0 -1 -17 0.33 0.70 0 -1 -18 -0.59 0.44 0 1 -18 0.19 0.38 0 1 -18 -0.06 0.50 0 1 -19 -0.04 0.34 0 2 0 6524.15 271.39 0 -2 -1 2.19 0.52 0 2 -1 1.24 0.40 0 -2 -1 2.06 0.55 0 -2 -2 52.53 2.74 0 -2 -2 52.73 2.67 0 2 -2 50.83 2.61 0 -2 -3 1933.90 79.94 0 -2 -3 1898.31 79.48 0 2 -3 1928.71 79.90 0 -2 -4 98.17 4.57 0 -2 -4 87.32 3.84 0 -2 -5 215.95 9.53 0 -2 -5 203.20 8.75 0 2 -5 205.45 9.33 0 -2 -6 721.69 30.63 0 -2 -6 699.40 29.76 0 2 -6 734.29 30.44 0 -2 -7 1.59 0.91 0 -2 -7 1.23 0.33 0 2 -7 2.57 0.78 0 2 -8 222.90 9.34 0 -2 -8 219.12 9.62 0 2 -9 254.39 11.99 0 -2 -9 260.32 12.36 0 -2 -10 505.77 21.36 0 2 -10 505.63 21.33 0 -2 -10 514.69 21.34 0 -2 -10 500.01 21.46 0 2 -10 521.25 22.36 0 2 -10 492.06 21.23 0 2 -10 489.97 21.45 0 -2 -10 489.78 21.48 0 -2 -11 20.23 1.37 0 2 -11 18.47 1.30 0 -2 -11 18.03 1.30 0 -2 -11 17.14 1.40 0 2 -11 20.58 1.98 0 2 -11 19.32 1.25 0 -2 -11 19.03 1.28 0 -2 -11 15.24 1.40 0 2 -11 19.42 1.44 0 -2 -12 160.59 7.31 0 -2 -12 165.93 7.21 0 2 -12 156.42 7.11 0 -2 -12 159.79 7.47 0 2 -12 154.06 7.40 0 -2 -12 161.54 7.28 0 2 -12 161.29 7.27 0 -2 -12 154.37 7.41 0 2 -12 161.86 8.23 0 2 -13 54.42 3.10 0 -2 -13 53.52 3.16 0 -2 -13 55.83 2.98 0 2 -13 58.96 2.99 0 2 -13 56.25 2.81 0 -2 -13 54.21 3.11 0 2 -13 52.68 3.01 0 -2 -13 55.25 2.99 0 -2 -14 111.39 5.53 0 2 -14 111.66 5.48 0 -2 -14 101.82 5.27 0 2 -14 113.03 5.32 0 2 -14 111.32 5.12 0 2 -14 114.20 5.41 0 -2 -14 119.79 5.53 0 -2 -14 111.21 5.35 0 -2 -15 53.05 3.26 0 2 -15 60.34 3.26 0 -2 -15 60.06 3.13 0 2 -15 58.81 3.10 0 2 -15 61.62 3.18 0 -2 -15 60.34 3.27 0 2 -15 57.76 2.90 0 -2 -15 59.91 3.14 0 -2 -16 13.33 1.27 0 2 -16 13.15 1.26 0 2 -16 11.81 0.90 0 2 -16 11.96 1.11 0 -2 -16 12.66 1.24 0 2 -17 32.09 2.00 0 2 -17 33.64 1.67 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0.25 9 6 -9 3.70 0.43 9 6 -8 3.41 0.35 9 6 -7 7.01 0.73 9 6 -7 7.37 0.62 9 6 -6 24.02 1.37 9 -6 6 23.62 1.44 9 6 -5 59.89 2.86 9 -6 5 56.58 2.94 9 -6 4 1.42 0.62 9 6 -4 2.15 0.54 9 -6 3 14.83 1.24 9 -6 2 5.90 0.87 9 6 -1 76.22 3.82 9 -6 1 78.18 3.87 9 6 0 0.66 0.60 9 -6 0 0.23 0.65 9 6 1 76.03 3.66 9 -6 -1 71.32 3.47 9 6 2 3.46 0.68 9 -6 -2 5.16 0.82 9 -6 -2 3.74 0.60 9 -6 -3 13.75 1.02 9 6 3 10.50 1.02 9 -6 -3 13.94 1.13 9 -6 -4 1.56 0.54 9 6 4 2.05 0.50 9 6 4 2.82 0.64 9 -6 -4 2.82 0.62 9 -6 -5 59.41 2.78 9 -6 -5 56.49 2.74 9 -6 -6 26.30 1.48 9 -6 -6 24.24 1.37 9 6 6 23.04 1.39 9 -6 -7 7.55 0.72 9 -6 -8 6.56 0.64 9 -6 -9 3.72 0.46 9 7 -8 0.33 0.30 9 7 -8 1.00 0.26 9 7 -7 2.53 0.32 9 7 -7 2.32 0.37 9 7 -6 7.56 0.60 9 -7 6 6.63 0.61 9 7 -5 26.70 1.45 9 -7 5 26.47 1.52 9 -7 4 1.91 0.53 9 7 -4 1.41 0.45 9 -7 3 0.06 0.53 9 -7 2 -0.13 0.58 9 -7 1 6.37 0.83 9 -7 0 0.07 0.58 9 7 0 -0.39 0.60 9 7 1 6.70 0.82 9 -7 -2 0.06 0.52 9 -7 -2 0.14 0.39 9 7 2 0.37 0.58 9 -7 -3 0.41 0.50 9 -7 -3 -0.05 0.37 9 7 3 -0.23 0.53 9 -7 -4 2.24 0.47 9 7 4 1.98 0.53 9 -7 -4 2.43 0.53 9 7 4 2.03 0.40 9 -7 -5 25.66 1.47 9 -7 -5 28.23 1.52 9 7 5 27.15 1.52 9 7 6 6.57 0.56 9 -7 -6 8.11 0.61 9 7 7 1.99 0.34 9 -7 -7 3.01 0.44 9 -7 -8 0.72 0.31 9 -7 -8 0.99 0.31 9 -7 -9 16.97 0.87 9 -7 -9 15.33 0.84 9 8 -7 2.21 0.28 9 8 -6 3.39 0.41 9 8 -6 2.78 0.30 9 -8 5 0.27 0.29 9 8 -5 0.14 0.27 9 -8 4 1.47 0.45 9 8 -4 1.25 0.35 9 -8 3 6.30 0.68 9 -8 2 13.21 1.00 9 -8 1 3.02 0.61 9 -8 0 -0.11 0.49 9 8 1 4.05 0.62 9 -8 -2 14.31 0.99 9 8 2 11.55 0.95 9 -8 -3 4.40 0.48 9 -8 -3 5.88 0.63 9 8 3 4.65 0.49 9 8 3 6.33 0.65 9 -8 -4 0.73 0.32 9 -8 -4 0.90 0.36 9 8 4 1.39 0.27 9 8 4 1.21 0.43 9 8 5 -0.52 0.35 9 -8 -5 0.11 0.23 9 -8 -5 -0.19 0.28 9 -8 -6 2.86 0.34 9 -8 -6 2.82 0.37 9 8 6 3.00 0.35 9 9 -4 0.69 0.24 9 9 -4 0.69 0.20 9 9 -3 0.10 0.22 9 -9 3 0.55 0.28 9 -9 2 6.03 0.55 9 9 -1 1.12 0.29 9 -9 1 0.82 0.38 9 9 0 0.06 0.26 9 -9 0 0.12 0.35 9 9 1 1.24 0.30 9 -9 -2 7.18 0.57 9 9 2 5.54 0.44 9 -9 -3 -0.06 0.23 10 0 0 4.38 0.73 10 0 1 0.43 0.53 10 0 -1 0.22 0.63 10 0 2 25.14 1.63 10 0 -2 28.11 1.71 10 0 -2 26.41 1.86 10 0 -3 0.58 0.74 10 0 -3 -0.21 0.59 10 0 3 -0.12 0.47 10 0 -4 33.74 2.03 10 0 -4 31.27 1.88 10 0 -5 -0.05 0.38 10 0 -5 -0.07 0.64 10 0 -6 26.15 1.50 10 0 -6 29.09 1.73 10 0 -7 -0.70 0.39 10 0 -7 0.35 0.51 10 0 -8 2.62 0.53 10 0 -9 -0.35 0.39 10 0 -10 9.14 0.67 10 0 -11 -0.05 0.20 10 1 -11 0.75 0.21 10 1 -10 1.15 0.33 10 1 -9 3.19 0.49 10 1 -8 1.77 0.47 10 1 -8 0.90 0.38 10 1 -7 0.68 0.52 10 1 -7 0.78 0.43 10 1 -7 0.72 0.42 10 1 -6 1.02 0.60 10 1 -6 1.45 0.53 10 1 -6 1.24 0.46 10 1 -5 8.66 0.96 10 1 -5 5.99 0.70 10 1 -4 5.82 0.71 10 1 -4 7.36 0.88 10 1 -3 171.39 7.41 10 1 -3 157.26 7.24 10 1 -3 166.77 7.50 10 1 -2 10.34 1.01 10 1 -1 13.39 1.14 10 -1 0 9.34 0.96 10 1 0 11.40 1.04 10 -1 -1 15.31 1.21 10 1 1 15.22 1.19 10 -1 -2 9.97 1.17 10 -1 -2 10.42 1.02 10 1 2 11.07 0.99 10 -1 -3 177.10 7.62 10 1 3 156.73 7.50 10 -1 -3 177.70 7.75 10 -1 -4 9.23 1.05 10 -1 -5 8.54 0.96 10 -1 -6 1.11 0.59 10 -1 -7 0.35 0.52 10 -1 -8 1.61 0.49 10 -1 -9 2.08 0.43 10 -1 -10 1.11 0.34 10 -1 -11 0.99 0.22 10 2 -10 11.32 0.70 10 2 -9 2.16 0.40 10 2 -9 2.34 0.41 10 2 -8 9.21 0.75 10 2 -8 9.02 0.75 10 2 -7 13.11 0.92 10 2 -7 12.39 0.93 10 2 -7 13.51 0.96 10 2 -6 10.45 0.88 10 2 -6 10.35 0.87 10 2 -6 10.57 0.93 10 2 -5 24.53 1.49 10 2 -5 24.78 1.57 10 2 -4 3.66 0.70 10 2 -4 4.19 0.65 10 2 -3 43.67 2.31 10 2 -3 40.11 2.33 10 2 -3 42.07 2.21 10 2 -2 1.31 0.71 10 2 -2 1.56 0.60 10 2 -2 1.29 0.47 10 2 -1 8.75 1.05 10 2 -1 8.86 0.92 10 2 0 76.64 3.76 10 -2 -1 10.71 1.13 10 2 1 9.76 0.94 10 -2 -2 0.64 0.75 10 2 2 1.72 0.57 10 -2 -3 46.33 2.49 10 2 3 41.95 2.29 10 -2 -4 3.60 0.77 10 2 4 4.10 0.58 10 -2 -5 25.12 1.62 10 -2 -6 10.65 0.96 10 -2 -7 13.76 1.01 10 -2 -8 10.33 0.82 10 -2 -9 2.07 0.41 10 -2 -9 -0.05 0.09 10 -2 -10 11.64 0.73 10 3 -10 6.91 0.48 10 3 -9 2.05 0.38 10 3 -9 1.38 0.29 10 3 -8 17.27 0.99 10 3 -8 17.48 1.08 10 3 -8 17.81 1.02 10 3 -7 2.16 0.49 10 3 -7 2.87 0.47 10 3 -7 2.80 0.46 10 3 -6 78.17 3.73 10 3 -6 79.26 3.76 10 3 -6 82.52 3.73 10 3 -5 4.39 0.65 10 3 -5 4.65 0.67 10 3 -5 4.33 0.63 10 3 -4 33.82 1.92 10 3 -4 36.56 1.98 10 3 -3 9.52 0.88 10 3 -3 7.67 0.88 10 3 -2 9.47 0.89 10 3 -2 9.55 0.96 10 3 -1 1.48 0.65 10 3 -1 0.26 0.52 10 3 0 118.82 5.48 10 -3 -1 0.30 0.61 10 3 1 -0.45 0.50 10 -3 -2 11.62 1.07 10 3 2 10.56 0.93 10 -3 -3 8.40 0.90 10 3 3 5.46 0.70 10 -3 -4 36.71 1.93 10 3 4 29.39 1.71 10 -3 -5 4.49 0.67 10 -3 -6 83.21 3.88 10 -3 -7 0.03 0.05 10 -3 -7 2.83 0.48 10 -3 -8 16.95 1.03 10 -3 -9 1.86 0.32 10 -3 -10 7.69 0.54 10 4 -9 14.15 0.83 10 4 -8 25.06 0.86 10 4 -8 21.13 0.63 10 4 -7 2.85 0.40 10 4 -7 2.43 0.46 10 4 -6 10.87 0.84 10 -4 6 9.26 0.81 10 4 -6 10.76 0.80 10 4 -6 9.44 0.71 10 4 -5 1.65 0.42 10 4 -5 1.25 0.48 10 4 -5 0.78 0.48 10 -4 5 2.25 0.54 10 4 -4 40.02 2.04 10 4 -3 13.05 0.97 10 4 -3 10.54 0.90 10 4 -2 39.31 2.13 10 4 -2 40.31 2.11 10 4 -1 27.95 1.69 10 -4 1 29.92 1.77 10 4 -1 30.35 1.70 10 4 0 321.96 13.68 10 4 0 306.90 13.65 10 -4 0 323.63 13.71 10 4 1 29.76 1.72 10 -4 -1 29.01 1.74 10 4 1 30.74 1.75 10 4 2 37.65 2.03 10 -4 -2 38.41 2.07 10 4 3 11.20 0.89 10 -4 -3 11.29 0.93 10 4 4 30.40 1.74 10 -4 -4 39.54 1.89 10 -4 -5 1.79 0.46 10 -4 -5 1.36 0.41 10 -4 -6 11.01 0.76 10 -4 -6 9.55 0.74 10 -4 -7 2.02 0.35 10 -4 -8 18.12 0.95 10 -4 -9 15.82 0.87 10 -4 -9 13.67 0.79 10 5 -8 1.34 0.30 10 5 -7 19.37 1.11 10 5 -7 19.39 1.02 10 -5 6 -0.14 0.31 10 5 -6 -0.07 0.30 10 5 -6 0.25 0.38 10 5 -5 30.41 1.58 10 -5 5 28.37 1.63 10 5 -5 30.50 1.63 10 -5 4 3.56 0.64 10 -5 3 3.88 0.66 10 5 -3 3.77 0.54 10 5 -2 24.69 1.03 10 -5 2 26.28 1.22 10 5 -1 14.72 0.85 10 -5 1 12.49 0.72 10 5 0 26.22 1.06 10 -5 0 26.36 0.95 10 5 1 11.84 0.77 10 -5 -1 12.10 0.68 10 -5 -2 21.24 0.87 10 5 2 21.08 0.93 10 -5 -2 20.46 0.81 10 5 3 3.94 0.50 10 -5 -3 4.98 0.65 10 -5 -3 4.25 0.52 10 5 4 2.57 0.40 10 -5 -4 3.01 0.55 10 -5 -5 32.59 1.64 10 -5 -5 28.40 1.57 10 -5 -6 0.04 0.34 10 -5 -6 -0.06 0.11 10 -5 -7 20.60 1.15 10 -5 -8 2.28 0.35 10 -5 -9 1.18 0.23 10 6 -7 0.10 0.20 10 6 -7 0.05 0.24 10 6 -6 0.02 0.23 10 6 -6 0.03 0.31 10 -6 5 1.06 0.38 10 6 -5 1.01 0.38 10 6 -5 1.61 0.35 10 -6 4 16.65 1.09 10 -6 3 0.78 0.48 10 6 -3 1.95 0.43 10 -6 2 1.87 0.54 10 6 -2 2.40 0.46 10 -6 1 -0.17 0.50 10 6 -1 0.82 0.41 10 6 0 34.92 1.89 10 -6 0 40.75 2.05 10 6 1 -0.17 0.36 10 -6 -2 2.46 0.55 10 6 2 1.98 0.41 10 -6 -3 1.39 0.45 10 -6 -3 1.42 0.32 10 6 3 1.12 0.33 10 -6 -4 16.17 1.03 10 -6 -4 18.20 1.01 10 -6 -5 1.20 0.32 10 -6 -5 1.14 0.32 10 -6 -6 0.24 0.25 10 -6 -7 0.05 0.22 10 7 -5 0.54 0.20 10 7 -5 1.05 0.26 10 7 -4 2.30 0.32 10 7 -4 2.34 0.37 10 -7 4 1.62 0.33 10 -7 3 2.36 0.44 10 7 -2 0.93 0.32 10 -7 2 1.29 0.45 10 7 -1 21.84 1.21 10 -7 1 23.91 1.33 10 7 0 6.37 0.56 10 -7 0 6.84 0.67 10 7 1 20.73 1.12 10 7 2 1.22 0.28 10 -7 -2 0.87 0.38 10 -7 -3 2.03 0.38 10 -7 -4 2.13 0.31 10 8 -2 0.25 0.18 10 8 -1 4.73 0.37 10 -8 1 5.16 0.45 10 -8 0 2.22 0.33 10 8 0 2.30 0.27 11 0 0 0.50 0.53 11 0 -1 0.06 0.53 11 0 -2 64.72 3.18 11 0 -3 0.05 0.49 11 0 -4 5.52 0.66 11 0 -5 -0.14 0.42 11 0 -6 0.27 0.36 11 0 -7 0.10 0.29 11 0 -8 28.33 1.39 11 1 -8 0.81 0.24 11 1 -7 3.17 0.40 11 1 -6 4.12 0.50 11 1 -5 0.56 0.41 11 1 -4 0.14 0.44 11 1 -3 20.29 1.23 11 1 -3 20.16 1.30 11 1 -2 2.93 0.61 11 1 -2 1.45 0.47 11 1 -1 11.42 0.86 11 -1 1 9.85 0.96 11 1 -1 9.58 0.92 11 1 0 -0.18 0.54 11 -1 0 0.24 0.60 11 1 0 0.10 0.41 11 1 1 9.01 0.76 11 1 1 10.29 0.96 11 -1 -1 9.46 0.90 11 -1 -2 2.88 0.63 11 -1 -3 20.77 1.34 11 -1 -4 -0.25 0.47 11 -1 -5 0.26 0.41 11 -1 -6 2.87 0.45 11 -1 -7 3.55 0.43 11 -1 -8 0.70 0.24 11 2 -7 0.52 0.24 11 2 -6 0.03 0.28 11 2 -5 -0.07 0.33 11 2 -4 0.38 0.40 11 2 -4 0.20 0.36 11 2 -3 0.37 0.42 11 2 -3 0.39 0.38 11 2 -2 26.72 1.49 11 2 -2 26.67 1.54 11 -2 1 0.67 0.53 11 2 -1 0.31 0.46 11 2 -1 0.09 0.40 11 2 0 0.43 0.50 11 -2 0 0.39 0.49 11 2 0 0.23 0.41 11 2 1 -0.38 0.50 11 -2 -1 0.11 0.46 11 2 1 -0.04 0.38 11 2 2 21.07 1.27 11 -2 -2 28.25 1.49 11 -2 -3 0.44 0.46 11 -2 -4 0.13 0.41 11 -2 -5 0.39 0.37 11 -2 -6 0.16 0.30 11 -2 -7 0.45 0.25 11 3 -6 0.32 0.20 11 -3 5 7.60 0.62 11 3 -5 9.52 0.60 11 3 -5 6.19 0.52 11 3 -5 11.60 0.67 11 3 -4 13.15 0.76 11 3 -4 11.86 0.79 11 3 -3 6.17 0.59 11 -3 3 6.20 0.65 11 3 -3 5.34 0.58 11 3 -2 1.52 0.42 11 -3 2 0.18 0.43 11 3 -2 0.68 0.38 11 3 -1 7.84 0.67 11 -3 1 6.65 0.69 11 3 -1 6.94 0.67 11 3 0 0.04 0.35 11 3 0 0.13 0.41 11 -3 0 -0.14 0.42 11 3 1 7.92 0.66 11 -3 -1 8.07 0.72 11 3 1 7.07 0.69 11 3 2 0.80 0.35 11 3 2 0.35 0.42 11 -3 -2 1.02 0.45 11 -3 -3 6.27 0.62 11 3 3 7.31 0.68 11 3 4 13.38 0.90 11 -3 -4 12.18 0.82 11 -3 -5 11.01 0.70 11 -3 -5 9.61 0.65 11 -3 -6 0.33 0.23 11 4 -5 3.31 0.32 11 4 -5 3.92 0.38 11 4 -4 22.66 1.21 11 -4 4 29.50 1.37 11 -4 3 7.78 0.61 11 -4 3 7.36 0.46 11 4 -3 7.89 0.52 11 -4 2 2.38 0.39 11 4 -2 2.18 0.29 11 4 -2 3.03 0.42 11 -4 1 15.60 0.83 11 4 -1 13.23 0.66 11 4 0 -0.07 0.31 11 4 0 0.28 0.14 11 -4 0 -0.28 0.32 11 4 1 11.84 0.61 11 -4 -1 11.13 0.56 11 -4 -2 2.02 0.33 11 4 2 2.87 0.34 11 -4 -2 3.20 0.49 11 -4 -3 5.63 0.37 11 -4 -3 6.68 0.41 11 -4 -4 28.00 1.38 11 -4 -4 28.91 1.43 11 -4 -5 4.19 0.37 11 5 -3 1.82 0.30 11 -5 3 0.87 0.32 11 5 -2 2.58 0.35 11 -5 2 1.77 0.40 11 5 -1 9.98 0.67 11 -5 1 10.62 0.77 11 5 0 -0.22 0.26 11 -5 0 0.12 0.33 11 5 1 8.66 0.58 11 -5 -2 1.92 0.38 11 -5 -3 1.52 0.32 11 6 -2 1.34 0.22 11 6 -1 28.15 1.39 11 -6 1 33.25 1.49 11 -6 0 -0.06 0.24 12 0 0 202.86 8.68 12 0 -1 0.11 0.26 12 0 1 0.40 0.30 12 0 2 5.16 0.48 12 0 -2 5.85 0.48 12 0 -3 0.30 0.23 12 0 3 0.05 0.24 12 1 -3 0.72 0.20 12 -1 3 0.71 0.24 12 1 -2 0.76 0.26 12 -1 2 0.62 0.26 12 1 -1 3.12 0.37 12 -1 1 2.91 0.38 12 1 0 0.03 0.27 12 -1 0 -0.36 0.29 12 -1 -1 1.99 0.33 12 1 1 2.63 0.35 12 -1 -2 0.41 0.25 12 1 2 0.62 0.27 12 -1 -3 0.87 0.22 12 1 3 0.67 0.24 12 -2 1 -0.09 0.21 12 -2 0 8.21 0.53 12 -2 -1 -0.31 0.22 12 -2 -2 1.61 0.24 0 0 0 0.00 0.00 TITL exp_1609_ZY-HNO3 in P222 REM P222 (#16 in standard setting) CELL 1.54184 9.661334 11.138670 15.569969 90.0000 90.0000 90.0000 ZERR 7.00 0.000124 0.000145 0.000161 0.0000 0.0000 0.0000 LATT -1 SYMM -x,-y, z SYMM -x, y,-z SYMM x,-y,-z SFAC C H N O UNIT 77.00 70.00 7.00 7.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 79134 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.506 _oxdiff_exptl_absorpt_empirical_full_min 0.671 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' '-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 O3 O 0.15425(12) 0.47214(10) 0.56940(8) 0.0478(3) Uani 1 1 d . . . . . O5 O -0.02970(11) 0.55525(11) 0.62247(7) 0.0499(3) Uani 1 1 d . . . . . O2 O 0.67525(12) 0.61578(11) 0.25751(7) 0.0484(3) Uani 1 1 d . . . . . O4 O 0.10208(13) 0.65466(11) 0.53680(8) 0.0549(3) Uani 1 1 d . . . . . O1 O 0.75387(13) 0.41958(13) 0.25234(7) 0.0551(3) Uani 1 1 d . . . . . N4 N 0.34624(11) 0.51065(10) 0.43740(7) 0.0338(3) Uani 1 1 d . . . . . H4 H 0.2735 0.5172 0.4688 0.041 Uiso 1 1 calc R . . . . N5 N 0.40270(12) 0.39606(10) 0.43266(8) 0.0365(3) Uani 1 1 d . . . . . N1 N 0.66857(12) 0.48838(12) 0.28214(8) 0.0390(3) Uani 1 1 d . . . . . N7 N 0.07483(12) 0.56076(11) 0.57667(7) 0.0357(3) Uani 1 1 d . . . . . N3 N 0.32805(13) 0.71508(11) 0.41225(8) 0.0403(3) Uani 1 1 d . . . . . H3A H 0.2572 0.7203 0.4455 0.048 Uiso 1 1 calc R . . . . H3B H 0.3592 0.7781 0.3868 0.048 Uiso 1 1 calc R . . . . N2 N 0.57215(14) 0.67641(12) 0.29878(8) 0.0435(3) Uani 1 1 d . . . . . N6 N 0.57219(16) 0.27251(12) 0.37771(10) 0.0508(4) Uani 1 1 d . . . . . H6A H 0.5415 0.2129 0.4073 0.061 Uiso 1 1 calc R . . . . H6B H 0.6428 0.2632 0.3447 0.061 Uiso 1 1 calc R . . . . C1 C 0.38865(13) 0.61102(12) 0.40036(8) 0.0307(3) Uani 1 1 d . . . . . C3 C 0.56292(14) 0.48072(12) 0.33586(8) 0.0324(3) Uani 1 1 d . . . . . C2 C 0.50721(14) 0.59565(12) 0.34457(8) 0.0320(3) Uani 1 1 d . . . . . C4 C 0.50987(14) 0.37991(12) 0.38306(8) 0.0343(3) 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 O3 0.0481(6) 0.0439(6) 0.0514(6) 0.0044(5) 0.0069(5) 0.0081(5) O5 0.0419(6) 0.0574(7) 0.0503(6) 0.0084(5) 0.0161(5) -0.0015(5) O2 0.0447(6) 0.0587(7) 0.0419(5) 0.0052(5) 0.0134(4) -0.0064(5) O4 0.0524(7) 0.0441(6) 0.0682(7) 0.0147(5) 0.0189(6) -0.0015(5) O1 0.0443(6) 0.0754(8) 0.0458(6) -0.0068(6) 0.0082(5) 0.0178(6) N4 0.0294(5) 0.0367(6) 0.0353(6) 0.0007(4) 0.0031(4) -0.0032(4) N5 0.0370(6) 0.0333(6) 0.0393(6) 0.0045(5) -0.0025(5) -0.0043(4) N1 0.0345(6) 0.0509(7) 0.0316(6) -0.0014(5) 0.0016(4) 0.0030(5) N7 0.0336(6) 0.0390(6) 0.0345(6) 0.0010(5) 0.0016(4) -0.0029(5) N3 0.0374(6) 0.0363(6) 0.0472(7) -0.0023(5) 0.0041(5) 0.0034(5) N2 0.0464(7) 0.0433(7) 0.0409(6) 0.0036(5) 0.0087(5) -0.0055(6) N6 0.0573(8) 0.0370(7) 0.0582(8) 0.0034(6) -0.0023(7) 0.0096(6) C1 0.0276(6) 0.0349(7) 0.0295(6) -0.0012(5) -0.0027(5) -0.0025(5) C3 0.0295(6) 0.0387(7) 0.0291(6) -0.0005(5) -0.0020(5) 0.0008(5) C2 0.0319(6) 0.0342(7) 0.0298(6) 0.0006(5) -0.0007(5) -0.0031(5) C4 0.0358(7) 0.0340(7) 0.0331(6) -0.0003(5) -0.0078(5) 0.0000(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 N2 O2 N1 108.82(10) . . ? C1 N4 N5 129.15(11) . . ? C4 N5 N4 118.01(11) . . ? O1 N1 O2 118.56(12) . . ? O1 N1 C3 136.31(14) . . ? C3 N1 O2 105.12(11) . . ? O5 N7 O3 120.78(12) . . ? O5 N7 O4 120.11(12) . . ? O4 N7 O3 119.11(12) . . ? C2 N2 O2 105.46(12) . . ? N4 C1 C2 114.00(12) . . ? N3 C1 N4 123.16(12) . . ? N3 C1 C2 122.84(12) . . ? N1 C3 C2 107.46(12) . . ? N1 C3 C4 130.50(13) . . ? C2 C3 C4 121.99(12) . . ? N2 C2 C1 128.70(13) . . ? N2 C2 C3 113.13(12) . . ? C3 C2 C1 118.16(12) . . ? N5 C4 N6 121.06(13) . . ? N5 C4 C3 118.58(12) . . ? N6 C4 C3 120.33(14) . . ? 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 O3 N7 1.2554(16) . ? O5 N7 1.2378(15) . ? O2 N1 1.4714(18) . ? O2 N2 1.3642(18) . ? O4 N7 1.2444(16) . ? O1 N1 1.2172(17) . ? N4 N5 1.3901(17) . ? N4 C1 1.3229(18) . ? N5 C4 1.3041(19) . ? N1 C3 1.3224(18) . ? N3 C1 1.3117(18) . ? N2 C2 1.3081(18) . ? N6 C4 1.3419(19) . ? C1 C2 1.4477(18) . ? C3 C2 1.3954(19) . ? C3 C4 1.4366(19) . ?