#------------------------------------------------------------------------------ #$Date: 2024-12-07 01:28:48 +0200 (Sat, 07 Dec 2024) $ #$Revision: 296728 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249674.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_7249674 loop_ _publ_author_name 'zhang, guofeng' 'Hao, Xue' 'Zou, Yongbin' 'Liu, Shichang' 'Wei, Junjie' 'Dong, Zhen' 'Ye, Zhiwen' _publ_section_title ; Several energetic MOFs based on the N-rich energetic materials and alkali metals: Towards high detonation performances and good stabilities ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00981A _journal_year 2025 _chemical_formula_moiety 'C4 H7 N12 Na O2' _chemical_formula_sum 'C4 H7 N12 Na O2' _chemical_formula_weight 278.21 _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 mixed _atom_sites_solution_primary dual _audit_creation_date 2024-08-16 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-08-21 deposited with the CCDC. 2024-12-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.5111(4) _cell_length_b 6.5119(2) _cell_length_c 26.0556(7) _cell_measurement_reflns_used 4748 _cell_measurement_temperature 223.00 _cell_measurement_theta_max 68.243 _cell_measurement_theta_min 3.393 _cell_volume 2122.78(11) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 223.00 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0468 _diffrn_reflns_av_unetI/netI 0.0238 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 15454 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.241 _diffrn_reflns_theta_min 3.392 _diffrn_source_current 1.1 _diffrn_source_power 0.05500000000000001 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.578 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.6730 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0875 before and 0.0452 after correction. The Ratio of minimum to maximum transmission is 0.8936. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.741 _exptl_crystal_description block _exptl_crystal_F_000 1136 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.202 _refine_diff_density_min -0.283 _refine_diff_density_rms 0.045 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 188 _refine_ls_number_reflns 1927 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.070 _refine_ls_R_factor_all 0.0413 _refine_ls_R_factor_gt 0.0338 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.6204P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0879 _refine_ls_wR_factor_ref 0.0926 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1631 _reflns_number_total 1927 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00981a2.cif _cod_data_source_block cu_20240816_wq_240812109087_0m _cod_database_code 7249674 _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_max 0.846 _shelx_estimated_absorpt_t_min 0.798 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C1(H1) 2.b X=CH2 refined with riding coordinates: N8(H8A,H8B) ; _shelx_res_file ; TITL cu_20240816_wq_24P -1109087_0mR = 0.13 New:Pbca cu_20240816_wq_240812109087_0m.res created by SHELXL-2018/3 at 14:35:42 on 16-Aug-2024 CELL 1.54178 12.5111 6.5119 26.0556 90 90 90 ZERR 8 0.0004 0.0002 0.0007 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H N Na O UNIT 32 56 96 8 16 L.S. 5 PLAN 5 SIZE 0.11 0.13 0.15 TEMP -50 CONF fmap 2 acta MORE -1 BOND $H REM REM REM WGHT 0.052000 0.620400 FVAR 0.55153 NA1 4 0.767422 0.615558 0.263751 11.00000 0.04710 0.03126 = 0.04389 -0.00165 0.00682 -0.00077 O1 5 0.695941 0.851443 0.324555 11.00000 0.02359 0.04872 = 0.02304 0.00035 0.00060 0.00007 H1A 2 0.631760 0.847684 0.336532 11.00000 0.04957 H1B 2 0.736851 0.846095 0.349179 11.00000 0.06698 O2 5 0.645178 0.395982 0.225225 11.00000 0.02586 0.06190 = 0.01895 -0.00057 0.00234 0.00263 H2A 2 0.585674 0.404282 0.233332 11.00000 0.05412 H2B 2 0.647614 0.390281 0.191465 11.00000 0.06230 N1 3 0.629987 0.602179 0.687073 11.00000 0.02211 0.07163 = 0.02569 0.00685 -0.00230 0.00418 N2 3 0.532391 0.615904 0.709188 11.00000 0.02513 0.09144 = 0.02345 0.01153 -0.00087 0.00451 N3 3 0.458866 0.650911 0.675398 11.00000 0.02492 0.08676 = 0.01870 0.00981 0.00121 0.00310 N4 3 0.509046 0.660308 0.629950 11.00000 0.01963 0.03929 = 0.01584 0.00322 0.00003 0.00075 N5 3 0.500177 0.722283 0.541020 11.00000 0.01694 0.03479 = 0.01796 0.00198 -0.00308 0.00079 N6 3 0.342664 0.701524 0.585539 11.00000 0.01832 0.03372 = 0.01872 0.00139 0.00016 -0.00020 N7 3 0.412840 0.750171 0.508650 11.00000 0.01550 0.03336 = 0.01665 0.00191 -0.00146 0.00089 N8 3 0.223450 0.755992 0.515679 11.00000 0.01508 0.04888 = 0.02067 0.00434 0.00006 -0.00015 AFIX 93 H8A 2 0.166986 0.744915 0.534971 11.00000 -1.20000 H8B 2 0.216558 0.779325 0.482969 11.00000 -1.20000 AFIX 0 N9 3 0.520517 0.792679 0.433398 11.00000 0.01959 0.03665 = 0.01767 0.00275 0.00059 0.00072 N10 3 0.496145 0.838521 0.384091 11.00000 0.02370 0.04215 = 0.01929 0.00263 0.00237 -0.00110 N11 3 0.392596 0.860596 0.379529 11.00000 0.02432 0.04721 = 0.01798 0.00294 -0.00107 0.00016 N12 3 0.344536 0.829913 0.425307 11.00000 0.02106 0.04751 = 0.01665 0.00352 -0.00104 0.00054 C1 1 0.613537 0.631144 0.637890 11.00000 0.02007 0.05317 = 0.02441 0.00440 0.00048 0.00431 AFIX 43 H1 2 0.666612 0.631365 0.612355 11.00000 -1.20000 AFIX 0 C2 1 0.450303 0.696232 0.584390 11.00000 0.01946 0.02710 = 0.01758 0.00131 -0.00196 0.00009 C3 1 0.319913 0.737331 0.536109 11.00000 0.01864 0.02732 = 0.01922 -0.00030 0.00046 -0.00123 C4 1 0.426461 0.790111 0.456411 11.00000 0.01886 0.02857 = 0.01632 0.00012 -0.00028 0.00025 HKLF 4 1 0 1 0 1 0 0 0 0 -1 REM cu_20240816_wq_24P -1109087_0mR = 0.13 New:Pbca REM wR2 = 0.0926, GooF = S = 1.070, Restrained GooF = 1.070 for all data REM R1 = 0.0338 for 1631 Fo > 4sig(Fo) and 0.0413 for all 1927 data REM 188 parameters refined using 0 restraints END WGHT 0.0520 0.6204 REM Highest difference peak 0.202, deepest hole -0.283, 1-sigma level 0.045 Q1 1 0.4798 0.6739 0.6086 11.00000 0.05 0.20 Q2 1 0.5818 0.7800 0.4436 11.00000 0.05 0.18 Q3 1 0.3107 0.6354 0.6010 11.00000 0.05 0.17 Q4 1 0.6777 0.2462 0.2346 11.00000 0.05 0.16 Q5 1 0.5613 0.6939 0.5360 11.00000 0.05 0.16 ; _shelx_res_checksum 93564 _shelx_hkl_file ; 1 0 0 1.50 0.50 3 0 0 -0.40 1.40 3 0 0 -0.30 1.00 -5 0 0 5.40 5.10 -6 0 0 1.20 4.80 -7 0 0 -1.60 3.20 -7 1 0 0.50 2.70 -6 1 0 1.50 4.40 -5 1 0 2.80 4.90 2 -1 0 1.30 0.70 2 -1 0 0.80 0.80 -1 1 0 3.40 2.20 0 -1 0 -0.10 0.60 0 1 0 -0.20 0.50 -1 -1 0 3.60 1.70 -1 -1 0 6.80 3.30 1 1 0 3.60 1.50 2 1 0 0.70 1.30 3 1 0 -0.30 1.50 -4 -1 0 4.00 4.40 4 1 0 3.20 1.60 -5 -1 0 0.50 4.70 -6 -1 0 -0.90 4.80 -7 -1 0 -0.90 2.90 -7 2 0 3.70 3.00 -6 2 0 178.98 11.30 -5 2 0 39.50 6.70 3 -2 0 883.01 21.40 3 -2 0 868.41 21.60 2 -2 0 1713.63 41.00 2 -2 0 1727.53 41.00 -1 2 0 7633.14 178.98 0 -2 0 3984.80 96.49 -1 -2 0 7682.93 181.68 -2 -2 0 1774.02 43.10 2 2 0 1828.42 43.90 -4 -2 0 179.88 11.50 4 2 0 182.98 7.60 -5 -2 0 39.10 9.90 -6 -2 0 203.38 14.20 -7 -2 0 4.20 3.80 -7 3 0 0.80 2.40 -5 3 0 0.80 3.70 3 -3 0 -0.10 1.50 2 -3 0 -0.60 1.80 -2 3 0 -4.50 4.40 -2 3 0 -0.20 1.30 1 -3 0 0.90 1.90 -1 3 0 -0.50 1.20 -1 3 0 4.00 7.30 0 -3 0 2.60 5.70 0 -3 0 -0.20 2.20 -1 -3 0 -0.40 2.10 -1 -3 0 -2.60 5.60 -1 -3 0 1.50 2.20 1 3 0 0.30 1.70 -2 -3 0 0.00 2.00 2 3 0 1.80 2.10 3 3 0 1.70 2.20 4 3 0 0.30 2.00 -5 -3 0 2.70 5.00 5 3 0 -1.80 1.80 -6 -3 0 3.20 4.80 -7 -3 0 1.40 3.10 -7 4 0 6.70 3.50 -6 4 0 17.30 4.20 -5 4 0 5.00 3.40 4 -4 0 1.60 1.40 -4 4 0 1.60 2.90 3 -4 0 467.95 14.30 2 -4 0 1068.29 28.00 -2 4 0 1042.30 27.20 -2 4 0 1046.10 32.40 1 -4 0 462.35 14.40 -1 4 0 470.15 13.50 0 -4 0 1105.69 30.10 0 -4 0 1141.59 29.80 0 -4 0 1139.19 36.40 0 4 0 1114.59 29.10 -1 -4 0 485.65 15.10 -1 -4 0 499.35 21.00 -1 -4 0 452.45 15.10 1 4 0 465.55 14.50 -2 -4 0 1057.89 34.90 -2 -4 0 1057.59 28.70 -2 -4 0 1026.50 28.00 2 4 0 1015.00 28.20 -4 -4 0 2.70 4.70 -5 -4 0 4.20 5.00 5 4 0 -1.20 2.10 -6 -4 0 5.30 5.00 -7 -4 0 10.10 4.50 -6 5 0 0.80 1.60 -5 5 0 -0.90 2.60 4 -5 0 2.20 2.00 -4 5 0 -0.50 2.60 3 -5 0 -0.90 2.10 -3 5 0 -0.70 4.30 -3 5 0 -0.20 1.30 -3 5 0 -0.70 1.30 2 -5 0 -0.80 2.60 -2 5 0 3.40 12.00 -2 5 0 4.10 1.50 -2 5 0 -0.40 2.10 1 -5 0 2.60 3.10 -1 5 0 -2.80 1.90 0 -5 0 0.70 3.10 0 -5 0 6.00 11.00 0 5 0 -1.40 2.20 -1 -5 0 -3.00 2.80 -1 -5 0 0.60 2.90 -1 -5 0 6.40 7.80 -2 -5 0 -1.40 2.50 -3 -5 0 0.60 1.80 3 5 0 3.20 2.70 -4 -5 0 3.80 4.80 4 5 0 -4.80 4.10 4 5 0 -1.80 2.50 -5 -5 0 -2.50 4.60 5 5 0 0.80 2.80 -6 -5 0 0.10 4.30 -7 -5 0 1.70 3.00 4 -6 0 3.90 2.50 3 -6 0 107.49 7.30 -3 6 0 115.29 11.10 -3 6 0 116.89 5.80 -3 6 0 89.59 11.80 2 -6 0 631.34 20.20 -2 6 0 579.74 35.80 1 -6 0 386.76 42.80 1 -6 0 463.65 16.40 -1 6 0 454.75 14.70 0 -6 0 2985.10 76.19 0 -6 0 3073.49 88.69 0 -6 0 3009.10 77.29 0 6 0 3107.59 75.29 -1 -6 0 430.36 25.10 -1 -6 0 452.15 16.50 -1 -6 0 461.25 16.90 1 6 0 446.16 15.70 -2 -6 0 633.64 20.90 2 6 0 643.34 20.80 -3 -6 0 111.49 10.30 3 6 0 108.59 8.10 3 6 0 107.99 10.10 -4 -6 0 0.90 4.90 4 6 0 0.90 2.90 4 6 0 1.80 4.00 -5 -6 0 -3.00 4.40 5 6 0 2.90 3.10 5 6 0 -2.10 3.70 -6 -6 0 185.08 12.20 -7 -6 0 4.90 2.80 4 -7 0 -2.80 2.30 3 -7 0 -2.30 2.80 -3 7 0 0.50 2.20 -3 7 0 -5.70 13.50 2 -7 0 -3.30 3.00 1 -7 0 1.60 3.20 -1 7 0 0.50 2.30 0 -7 0 15.10 18.50 0 -7 0 -0.30 3.30 0 -7 0 1.20 3.70 0 7 0 3.40 2.70 -1 -7 0 4.10 3.60 -1 -7 0 0.00 3.20 -1 -7 0 8.70 12.90 1 7 0 -0.60 2.60 -2 -7 0 5.50 3.80 2 7 0 2.40 4.10 2 7 0 2.20 3.40 -3 -7 0 4.20 4.20 3 7 0 1.70 4.30 3 7 0 -3.20 2.80 -4 -7 0 4.20 4.60 4 7 0 -1.50 3.50 4 7 0 -1.20 3.10 -5 -7 0 2.80 4.30 5 7 0 -2.90 5.10 -6 -7 0 -2.30 3.30 4 -8 0 591.84 20.30 3 -8 0 96.49 8.80 3 -8 0 111.39 10.70 -3 8 0 105.79 12.70 -3 8 0 95.49 6.60 2 -8 0 29.10 5.40 2 -8 0 28.60 6.50 -2 8 0 39.90 9.30 -2 8 0 47.80 12.10 1 -8 0 99.09 9.50 1 -8 0 96.49 9.10 -1 8 0 95.69 7.10 0 -8 0 1829.52 50.99 0 -8 0 1819.82 51.99 0 -8 0 1764.22 73.39 0 8 0 1799.62 51.69 0 8 0 1864.61 49.40 -1 -8 0 91.69 9.00 1 8 0 99.59 13.60 1 8 0 103.89 13.30 -2 -8 0 42.60 6.50 -2 -8 0 43.00 6.30 2 8 0 26.20 6.30 2 8 0 26.10 5.10 -3 -8 0 104.09 10.00 3 8 0 77.69 9.60 3 8 0 103.49 9.80 -4 -8 0 607.54 24.30 4 8 0 642.94 26.20 4 8 0 665.33 24.40 -5 -8 0 7.80 4.40 5 8 0 0.70 3.30 -6 -8 0 7.00 3.30 6 8 0 1.00 3.70 3 -9 0 2.40 4.00 3 -9 0 5.20 5.20 -3 9 0 -4.90 10.30 -3 9 0 1.60 3.30 2 -9 0 -0.30 4.20 2 -9 0 1.60 4.10 -2 9 0 12.30 12.30 -2 9 0 1.80 3.70 1 -9 0 2.10 4.30 1 -9 0 0.00 3.40 -1 9 0 -7.30 13.90 -1 9 0 -1.80 1.90 -1 9 0 0.10 3.00 -1 9 0 1.80 3.90 0 -9 0 -0.20 4.00 0 -9 0 4.80 4.20 0 9 0 1.10 3.90 0 9 0 3.90 3.40 -1 -9 0 -1.80 3.80 -1 -9 0 -0.30 3.10 1 9 0 1.70 5.00 1 9 0 25.10 28.00 1 9 0 4.60 4.60 1 9 0 -1.60 3.20 -2 -9 0 -0.90 3.10 -2 -9 0 0.80 4.30 2 9 0 0.90 4.50 2 9 0 0.70 3.50 -3 -9 0 -1.80 2.40 -3 -9 0 0.00 4.10 3 9 0 2.20 4.90 3 9 0 -2.30 3.50 -4 -9 0 0.50 4.90 4 9 0 0.70 4.10 4 9 0 2.40 3.60 -5 -9 0 -0.30 3.30 5 9 0 -1.10 3.30 -6 -9 0 3.10 2.30 6 9 0 -1.20 2.20 4 -10 0 46.80 6.90 3 -10 0 767.42 29.00 3 -10 0 771.02 28.20 -3 10 0 788.42 34.50 -3 10 0 813.52 24.10 2 -10 0 182.88 13.00 2 -10 0 168.48 12.70 -2 10 0 179.98 22.70 1 -10 0 1431.06 44.80 1 -10 0 1449.35 45.40 -1 10 0 1416.86 43.70 -1 10 0 1365.26 59.79 -1 10 0 1413.96 41.30 0 -10 0 18.10 5.50 0 -10 0 26.30 6.60 0 10 0 12.80 5.70 0 10 0 2.20 19.60 0 10 0 18.40 7.50 0 10 0 22.30 5.30 -1 -10 0 1369.26 43.60 -1 -10 0 1394.56 44.30 1 10 0 1424.56 42.90 1 10 0 1458.55 45.10 -2 -10 0 178.48 13.50 -2 -10 0 187.88 12.20 2 10 0 162.28 11.90 2 10 0 169.18 13.30 3 10 0 790.92 30.20 3 10 0 766.22 28.40 -4 -10 0 49.50 6.40 4 10 0 43.10 7.00 -5 -10 0 206.18 9.10 5 10 0 226.28 12.20 4 -11 0 -2.00 2.90 3 -11 0 0.10 3.50 -3 11 0 -3.50 14.00 2 -11 0 3.60 4.70 2 -11 0 2.70 4.10 -2 11 0 8.30 17.80 -2 11 0 4.90 4.10 1 -11 0 -4.20 3.90 1 -11 0 2.80 4.40 -1 11 0 0.30 20.50 -1 11 0 -3.30 2.30 -1 11 0 -4.20 3.80 0 -11 0 4.40 4.20 0 -11 0 6.00 4.90 0 11 0 18.80 27.60 0 11 0 -2.10 4.00 0 11 0 3.80 4.00 0 11 0 0.40 5.50 -1 -11 0 -2.70 4.30 -1 -11 0 -2.30 3.80 1 11 0 -22.90 47.30 1 11 0 3.10 4.10 1 11 0 -1.90 4.20 -2 -11 0 2.70 3.60 -2 -11 0 3.40 5.70 2 11 0 -0.40 4.20 2 11 0 2.90 4.40 3 11 0 3.20 4.20 4 11 0 -0.70 3.50 5 11 0 0.90 2.60 4 -12 0 231.58 12.60 3 -12 0 187.38 11.80 2 -12 0 431.16 20.10 1 -12 0 487.45 22.20 1 -12 0 476.75 22.60 -1 12 0 468.35 21.00 -1 12 0 498.05 48.00 0 -12 0 88.29 10.50 0 -12 0 106.39 15.40 0 12 0 83.49 9.80 0 12 0 110.69 16.00 0 12 0 111.59 37.30 -1 -12 0 518.85 21.90 -1 -12 0 468.15 22.90 1 12 0 475.45 22.80 1 12 0 500.85 21.30 -2 -12 0 414.16 17.30 2 12 0 375.36 18.60 3 12 0 157.08 11.20 4 12 0 254.17 12.70 3 -13 0 0.70 2.70 2 -13 0 -0.50 3.20 1 -13 0 3.90 3.70 0 -13 0 5.20 3.90 0 13 0 0.90 2.90 -1 -13 0 2.90 3.40 1 13 0 -0.90 3.10 -2 -13 0 1.90 3.10 2 13 0 -0.50 3.10 3 13 0 -0.40 2.70 2 -14 0 85.69 7.50 1 -14 0 109.49 10.30 0 -14 0 97.89 9.60 -1 -14 0 112.69 7.80 1 14 0 91.29 6.60 2 14 0 74.89 6.30 0 -15 0 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8 -4 12.30 4.90 -5 -8 4 5.80 4.50 4 8 -4 4.50 4.90 4 8 -4 0.80 3.50 -4 -8 4 7.80 5.30 3 8 -4 5.50 3.80 -3 -8 4 1.90 3.90 2 8 -4 147.79 12.20 2 8 -4 142.79 9.90 -2 -8 4 139.59 9.90 -2 -8 4 118.39 20.70 -2 -8 4 151.18 11.00 -2 -8 4 131.39 9.90 1 8 -4 233.98 12.20 1 8 -4 230.08 14.10 -1 -8 4 231.18 13.20 -1 -8 4 259.07 14.30 -1 -8 4 232.48 13.00 -1 -8 4 296.27 33.10 0 8 -4 206.18 13.20 0 8 -4 212.38 11.00 0 -8 4 205.08 32.30 0 -8 4 171.78 13.40 0 -8 4 206.38 15.40 -1 8 -4 223.18 12.70 -1 8 -4 226.78 11.00 1 -8 4 252.17 14.50 1 -8 4 247.48 13.30 2 -8 4 150.88 11.00 2 -8 4 141.19 10.40 -3 8 -4 1.60 2.90 3 -8 4 6.20 4.20 3 -8 4 6.40 3.90 4 -8 4 -2.30 3.00 -6 -7 4 23.60 4.90 5 7 -4 117.29 10.90 5 7 -4 105.89 8.50 4 7 -4 145.59 12.20 -4 -7 4 168.58 12.80 3 7 -4 88.59 10.50 3 7 -4 93.19 8.70 2 7 -4 144.99 11.50 2 7 -4 186.18 10.50 -2 -7 4 153.08 10.70 -2 -7 4 165.98 11.00 -2 -7 4 176.28 20.90 -2 -7 4 195.48 10.60 1 7 -4 4.30 3.00 -1 -7 4 -0.70 3.10 -1 -7 4 0.40 3.40 -1 -7 4 -10.10 14.60 0 7 -4 94.09 6.90 0 -7 4 73.09 19.20 0 -7 4 95.69 7.80 0 -7 4 96.09 8.60 -1 7 -4 -0.90 2.20 1 -7 4 1.90 3.10 -3 7 -4 77.69 7.80 3 -7 4 98.19 7.90 -5 7 -4 0.90 1.80 -7 -6 4 1.50 2.50 -6 -6 4 21.60 6.00 5 6 -4 47.00 6.10 5 6 -4 60.49 7.70 -5 -6 4 53.09 8.30 4 6 -4 24.20 6.00 4 6 -4 19.20 4.80 -4 -6 4 13.10 8.80 3 6 -4 32.20 5.10 3 6 -4 58.29 8.10 -3 -6 4 42.30 5.80 -3 -6 4 40.90 11.70 2 6 -4 810.22 24.50 -2 -6 4 806.42 25.50 -2 -6 4 768.02 34.80 -2 -6 4 739.93 24.10 1 6 -4 60.19 5.80 -1 -6 4 47.90 5.80 -1 -6 4 58.79 13.00 -1 -6 4 46.60 5.90 0 6 -4 2809.12 70.09 0 -6 4 2818.32 71.19 0 -6 4 2782.72 72.59 0 -6 4 2852.31 85.09 -1 6 -4 59.19 5.90 1 -6 4 60.19 26.90 1 -6 4 60.19 6.30 -4 6 -4 14.20 3.60 4 -6 4 22.40 4.00 -5 6 -4 60.99 5.90 -7 -5 4 4.20 3.00 -6 -5 4 67.49 9.50 -5 -5 4 15.00 6.00 4 5 -4 63.19 6.60 -4 -5 4 55.79 8.40 3 5 -4 31.90 4.50 -3 -5 4 23.20 4.30 -3 -5 4 25.90 9.40 2 5 -4 41.90 4.70 -2 -5 4 44.70 8.50 -2 -5 4 23.20 8.60 -2 -5 4 35.40 4.40 1 5 -4 333.87 12.30 -1 -5 4 330.67 20.40 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3.40 5 3 -4 17.70 3.20 -5 -3 4 17.10 6.30 4 3 -4 389.06 13.30 -4 -3 4 362.76 17.50 3 3 -4 3.00 2.10 -3 -3 4 2.00 5.30 -3 -3 4 5.00 2.20 -2 -3 4 57.89 5.10 -2 -3 4 56.19 8.00 -2 -3 4 57.39 4.80 1 3 -4 1947.01 48.30 -1 -3 4 1968.00 54.09 -1 -3 4 2020.10 48.70 -1 -3 4 1946.01 48.90 0 -3 4 2309.97 57.19 0 -3 4 2384.56 62.59 0 -3 4 2284.47 56.59 -1 3 -4 1883.61 46.30 1 -3 4 1930.21 47.10 -2 3 -4 58.79 6.30 -2 3 -4 55.69 8.70 -2 3 -4 62.79 3.50 2 -3 4 59.09 4.50 -3 3 -4 -0.90 5.50 -3 3 -4 3.50 1.60 3 -3 4 -0.60 1.70 4 -3 4 367.76 11.80 -5 3 -4 23.70 5.10 -6 3 -4 -1.60 3.70 -7 3 -4 -0.50 2.30 -7 -2 4 71.69 7.50 -6 -2 4 9.80 5.60 -5 -2 4 71.49 10.40 4 2 -4 765.92 21.10 3 2 -4 49.50 3.90 2 2 -4 284.77 9.30 -2 -2 4 289.87 13.10 -2 -2 4 298.57 9.50 -2 -2 4 287.47 8.50 1 2 -4 480.25 13.50 -1 -2 4 490.55 14.00 0 -2 4 8110.09 192.58 -1 2 -4 474.95 12.90 1 -2 4 460.95 13.20 -2 2 -4 305.47 13.90 2 -2 4 286.57 9.40 -3 2 -4 53.39 5.70 -3 2 -4 49.40 3.00 -4 2 -4 725.33 24.10 4 -2 4 758.72 20.20 -6 2 -4 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174.68 15.80 -1 -9 10 157.78 11.80 -1 -9 10 156.18 11.70 0 9 -10 224.08 12.90 0 9 -10 218.48 14.70 0 -9 10 203.28 13.30 0 -9 10 209.98 13.70 -1 9 -10 157.08 12.00 1 -9 10 162.78 12.40 1 -9 10 158.88 12.10 2 -9 10 137.19 11.20 2 -9 10 137.79 13.20 3 -9 10 6.60 4.30 3 -9 10 7.10 4.50 4 -9 10 79.19 8.70 -6 -8 10 3.80 2.70 5 8 -10 4.10 4.60 -5 -8 10 0.70 4.10 4 8 -10 11.00 4.70 4 8 -10 6.90 5.30 -4 -8 10 9.90 8.00 3 8 -10 39.50 6.60 3 8 -10 42.90 8.00 -3 -8 10 42.90 7.30 -3 -8 10 25.10 18.40 2 8 -10 12.10 4.40 2 8 -10 18.50 6.50 -2 -8 10 20.40 19.40 -2 -8 10 12.10 4.70 -2 -8 10 14.10 5.20 1 8 -10 59.49 7.40 1 8 -10 64.49 8.80 -1 -8 10 60.59 9.80 -1 -8 10 80.69 8.80 -1 -8 10 80.29 9.00 -1 -8 10 54.89 21.70 0 8 -10 67.99 9.10 0 8 -10 66.19 7.40 0 -8 10 52.79 7.20 0 -8 10 74.09 34.40 0 -8 10 71.09 8.50 -1 8 -10 84.39 8.30 -1 8 -10 65.09 8.20 1 -8 10 61.69 8.20 1 -8 10 65.69 7.90 2 -8 10 10.50 6.30 2 -8 10 18.00 5.20 -3 8 -10 36.50 5.40 3 -8 10 33.80 6.50 3 -8 10 38.50 6.20 -4 8 -10 1.90 3.00 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3 2 -27 264.27 14.00 2 2 -27 32.70 6.80 1 2 -27 162.68 13.20 0 2 -27 -3.20 4.00 0 -2 27 1.80 2.80 -1 2 -27 158.38 11.70 1 -2 27 140.19 9.70 2 -2 27 32.00 5.60 3 -2 27 273.67 12.70 3 1 -27 140.29 10.60 2 1 -27 23.10 6.40 1 1 -27 83.29 9.80 0 1 -27 4.40 4.70 0 -1 27 -0.90 2.40 -1 1 -27 99.29 10.30 1 -1 27 114.39 8.90 -2 1 -27 0.30 2.70 2 -1 27 21.80 4.60 3 -1 27 139.19 9.20 4 0 -27 55.29 6.70 3 0 -27 3.30 4.00 2 0 -27 5.30 4.50 1 0 -27 0.40 4.40 0 0 -27 -2.00 4.60 0 0 27 1.70 2.60 -1 0 -27 -2.00 3.60 1 0 27 -0.90 2.60 -2 0 -27 3.50 3.50 2 0 27 3.30 3.00 3 0 27 -1.20 2.30 4 0 27 53.99 5.60 3 -1 -27 153.18 11.00 2 -1 -27 32.10 6.90 0 1 27 -4.60 2.00 -1 -1 -27 112.89 10.90 1 1 27 111.09 8.70 -2 -1 -27 29.90 5.10 2 1 27 28.10 5.20 3 1 27 145.89 9.40 3 -2 -27 273.57 14.10 1 -2 -27 152.48 12.20 0 -2 -27 -2.20 4.30 0 2 27 -0.20 2.40 1 2 27 152.18 10.00 -2 -2 -27 33.40 5.20 2 2 27 30.70 5.30 3 2 27 278.67 12.70 3 -3 -27 8.20 4.10 2 -3 -27 83.79 9.60 1 -3 -27 11.40 5.60 0 -3 -27 1.00 4.70 0 3 27 1.40 3.10 -1 -3 -27 21.90 5.70 1 3 27 14.10 3.70 -2 -3 -27 81.89 6.90 2 3 27 62.49 6.50 3 3 27 3.80 2.70 3 -4 -27 11.80 4.40 2 -4 -27 182.08 11.90 1 -4 -27 2.20 4.40 0 -4 -27 2.70 4.50 0 4 27 -0.60 1.80 -1 -4 -27 -1.10 3.60 1 4 27 2.60 3.10 -2 -4 -27 162.68 8.80 2 4 27 180.38 9.70 3 4 27 8.60 2.70 2 -5 -27 295.57 14.60 1 -5 -27 3.30 5.40 0 -5 -27 2.10 4.00 -1 -5 -27 8.40 4.20 1 5 27 18.60 3.50 -2 -5 -27 269.07 10.10 2 5 27 278.17 11.70 3 5 27 16.50 3.10 2 -6 -27 -0.10 3.50 1 -6 -27 3.90 3.90 0 -6 -27 -1.10 3.50 -1 -6 -27 4.50 3.60 2 6 27 -0.30 1.80 1 -7 -27 61.59 6.50 0 -7 -27 -3.30 2.80 -1 -7 -27 66.19 6.10 1 6 -28 12.50 4.00 0 6 -28 187.18 9.40 0 -6 28 147.29 7.10 1 -6 28 8.70 2.70 2 5 -28 2.10 3.20 1 5 -28 -0.60 3.10 0 5 -28 47.10 6.40 0 -5 28 44.30 4.80 -1 5 -28 2.40 2.60 1 -5 28 0.50 2.30 2 -5 28 0.30 2.30 2 4 -28 8.40 4.30 1 4 -28 22.00 5.30 0 4 -28 0.40 3.40 0 -4 28 3.20 2.60 -1 4 -28 19.00 4.30 1 -4 28 18.60 4.00 2 -4 28 0.40 2.40 3 3 -28 15.00 4.10 2 3 -28 6.00 4.00 1 3 -28 -1.90 3.50 0 3 -28 3.40 3.90 0 -3 28 2.70 2.60 -1 3 -28 1.80 3.30 1 -3 28 5.10 4.00 2 -3 28 1.50 2.50 3 -3 28 18.00 3.60 3 2 -28 37.70 5.40 2 2 -28 12.30 4.70 1 2 -28 25.20 6.10 0 2 -28 108.09 10.80 0 -2 28 102.79 7.60 -1 2 -28 25.80 6.40 1 -2 28 27.70 4.60 2 -2 28 16.40 4.60 3 -2 28 34.70 4.50 3 1 -28 265.37 13.10 1 1 -28 11.70 5.50 0 1 -28 150.98 12.00 0 -1 28 167.68 11.90 -1 1 -28 26.40 5.70 1 -1 28 17.20 3.90 2 -1 28 23.40 6.50 3 -1 28 236.38 11.20 3 0 -28 -1.80 3.10 2 0 -28 25.50 6.70 1 0 -28 3.30 4.40 0 0 -28 19.20 5.50 0 0 28 28.60 6.00 -1 0 -28 0.60 3.70 1 0 28 2.60 2.70 2 0 28 29.80 6.10 3 0 28 0.40 2.20 3 -1 -28 256.87 13.10 2 -1 -28 9.80 5.40 1 -1 -28 32.30 7.00 0 -1 -28 156.08 12.10 0 1 28 168.38 9.00 -1 -1 -28 21.70 5.30 1 1 28 10.20 3.40 -2 -1 -28 9.80 3.90 3 1 28 245.78 11.40 3 -2 -28 59.39 7.00 2 -2 -28 18.90 5.10 0 2 28 102.39 6.30 -1 -2 -28 28.60 6.00 1 2 28 25.40 4.90 -2 -2 -28 14.40 3.90 2 2 28 14.80 3.50 3 2 28 43.20 4.90 3 -3 -28 22.60 5.90 1 -3 -28 0.50 4.00 0 -3 -28 6.20 4.40 1 3 28 0.10 2.20 -2 -3 -28 5.20 4.30 2 3 28 2.10 2.40 3 3 28 19.20 3.40 2 -4 -28 3.20 4.10 1 -4 -28 37.20 6.70 0 -4 -28 3.10 5.00 1 4 28 23.80 3.80 2 4 28 3.70 2.30 2 -5 -28 1.00 3.50 1 -5 -28 4.50 4.20 0 -5 -28 52.29 6.80 1 5 28 0.70 2.20 2 5 28 1.60 2.10 1 -6 -28 4.70 3.60 0 -6 -28 208.28 11.10 1 5 -29 25.00 4.50 0 5 -29 -1.70 2.60 1 -5 29 21.00 4.10 2 4 -29 1.70 3.10 1 4 -29 6.80 3.70 0 4 -29 4.20 3.80 0 -4 29 0.20 2.00 -1 4 -29 3.70 2.80 1 -4 29 4.10 2.40 2 -4 29 2.20 2.20 2 3 -29 28.50 5.40 1 3 -29 38.80 6.20 0 3 -29 0.60 3.20 0 -3 29 2.30 3.30 -1 3 -29 31.70 4.50 1 -3 29 28.70 4.20 2 -3 29 21.70 4.10 2 2 -29 6.20 4.10 1 2 -29 3.70 3.70 0 2 -29 2.90 3.70 0 -2 29 0.50 2.10 -1 2 -29 6.20 3.40 1 -2 29 -0.10 2.20 2 -2 29 7.10 2.70 2 1 -29 14.30 4.70 1 1 -29 50.29 9.20 0 1 -29 -5.10 3.30 0 -1 29 -0.80 2.10 -1 1 -29 65.59 7.10 1 -1 29 59.79 5.90 2 -1 29 16.40 3.40 3 0 -29 0.30 3.40 2 0 -29 288.97 14.90 1 0 -29 1.80 5.00 0 0 -29 -6.30 3.00 0 0 29 0.90 2.20 -1 0 -29 5.40 3.60 1 0 29 2.70 2.50 2 0 29 260.37 11.80 3 0 29 -1.00 1.90 2 -1 -29 17.50 4.80 1 -1 -29 75.09 12.50 0 -1 -29 -1.30 4.20 0 1 29 -2.20 3.10 -1 -1 -29 67.09 7.40 1 1 29 71.29 5.90 2 1 29 17.00 3.40 2 -2 -29 17.60 5.00 1 -2 -29 2.60 3.90 0 -2 -29 0.30 4.00 -1 -2 -29 2.80 3.50 1 2 29 3.10 2.60 2 2 29 8.90 2.80 2 -3 -29 17.00 5.00 -1 -3 -29 38.50 5.60 1 3 29 31.60 4.00 2 3 29 15.50 3.10 2 -4 -29 5.00 3.60 -1 -4 -29 1.30 3.00 1 4 29 2.70 2.00 2 4 29 1.90 2.40 1 -5 -29 23.20 4.60 0 -5 -29 1.80 3.10 -1 -5 -29 23.40 4.60 0 4 -30 55.39 6.00 1 3 -30 65.59 7.10 0 3 -30 3.80 3.20 1 -3 30 75.19 6.00 2 2 -30 5.10 3.40 1 2 -30 44.90 5.70 0 2 -30 -1.80 2.90 -1 2 -30 46.80 4.90 1 -2 30 41.80 4.30 2 -2 30 6.60 2.60 2 1 -30 0.20 2.80 1 1 -30 79.09 8.30 0 1 -30 131.09 9.60 -1 1 -30 58.79 6.20 1 -1 30 67.39 5.30 2 -1 30 -1.20 1.60 2 0 -30 34.60 5.30 1 0 -30 -1.10 3.30 0 0 -30 47.40 6.60 -1 0 -30 0.40 3.00 1 0 30 -2.00 1.80 2 0 30 28.60 3.90 2 -1 -30 -0.90 2.70 1 -1 -30 56.99 6.80 0 -1 -30 137.49 9.90 -1 -1 -30 70.69 6.60 1 1 30 66.69 5.20 2 1 30 -0.40 1.80 2 -2 -30 7.70 3.70 1 -2 -30 61.89 7.30 0 -2 -30 1.90 3.40 -1 -2 -30 47.50 5.60 1 2 30 49.80 4.30 2 2 30 6.70 2.50 1 -3 -30 65.99 7.40 0 -3 -30 3.30 3.30 -1 -3 -30 64.79 7.10 1 3 30 69.79 6.70 1 -4 -30 276.27 12.90 0 -4 -30 57.79 6.40 -1 -4 -30 234.18 9.70 0 2 -31 -1.20 3.00 1 1 -31 3.30 3.20 0 1 -31 0.70 2.60 1 0 -31 0.70 2.90 0 0 -31 -1.60 2.70 -1 0 -31 -0.90 2.70 1 0 31 0.80 2.80 1 -1 -31 3.80 3.30 0 -1 -31 1.10 2.90 -1 -1 -31 7.40 3.10 0 -2 -31 0.10 2.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 81100 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -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 Na1 Na 0.76742(7) 0.61556(12) 0.26375(3) 0.0408(2) Uani 1 1 d . . . . . O1 O 0.69594(11) 0.8514(2) 0.32456(5) 0.0318(3) Uani 1 1 d . . . . . H1A H 0.632(2) 0.848(4) 0.3365(9) 0.050(7) Uiso 1 1 d . . . . . H1B H 0.737(2) 0.846(4) 0.3492(11) 0.067(9) Uiso 1 1 d . . . . . O2 O 0.64518(11) 0.3960(2) 0.22522(5) 0.0356(4) Uani 1 1 d . . . . . H2A H 0.586(2) 0.404(4) 0.2333(9) 0.054(8) Uiso 1 1 d . . . . . H2B H 0.648(2) 0.390(4) 0.1915(11) 0.062(8) Uiso 1 1 d . . . . . N1 N 0.62999(12) 0.6022(3) 0.68707(6) 0.0398(4) Uani 1 1 d . . . . . N2 N 0.53239(12) 0.6159(3) 0.70919(6) 0.0467(5) Uani 1 1 d . . . . . N3 N 0.45887(13) 0.6509(3) 0.67540(5) 0.0435(5) Uani 1 1 d . . . . . N4 N 0.50905(11) 0.6603(2) 0.62995(5) 0.0249(3) Uani 1 1 d . . . . . N5 N 0.50018(10) 0.7223(2) 0.54102(5) 0.0232(3) Uani 1 1 d . . . . . N6 N 0.34266(10) 0.7015(2) 0.58554(5) 0.0236(3) Uani 1 1 d . . . . . N7 N 0.41284(10) 0.7502(2) 0.50865(5) 0.0218(3) Uani 1 1 d . . . . . N8 N 0.22345(10) 0.7560(2) 0.51568(5) 0.0282(4) Uani 1 1 d . . . . . H8A H 0.166986 0.744915 0.534971 0.034 Uiso 1 1 calc R U . . . H8B H 0.216558 0.779325 0.482969 0.034 Uiso 1 1 calc R U . . . N9 N 0.52052(11) 0.7927(2) 0.43340(5) 0.0246(3) Uani 1 1 d . . . . . N10 N 0.49615(11) 0.8385(2) 0.38409(5) 0.0284(3) Uani 1 1 d . . . . . N11 N 0.39260(11) 0.8606(2) 0.37953(5) 0.0298(4) Uani 1 1 d . . . . . N12 N 0.34454(11) 0.8299(2) 0.42531(5) 0.0284(4) Uani 1 1 d . . . . . C1 C 0.61354(14) 0.6311(3) 0.63789(7) 0.0325(4) Uani 1 1 d . . . . . H1 H 0.666612 0.631365 0.612355 0.039 Uiso 1 1 calc R U . . . C2 C 0.45030(13) 0.6962(3) 0.58439(6) 0.0214(4) Uani 1 1 d . . . . . C3 C 0.31991(12) 0.7373(3) 0.53611(6) 0.0217(4) Uani 1 1 d . . . . . C4 C 0.42646(12) 0.7901(3) 0.45641(6) 0.0213(4) 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 Na1 0.0471(5) 0.0313(5) 0.0439(5) -0.0017(3) 0.0068(4) -0.0008(3) O1 0.0236(7) 0.0487(9) 0.0230(6) 0.0004(5) 0.0006(5) 0.0001(6) O2 0.0259(7) 0.0619(10) 0.0190(6) -0.0006(6) 0.0023(5) 0.0026(6) N1 0.0221(8) 0.0716(13) 0.0257(8) 0.0069(7) -0.0023(6) 0.0042(8) N2 0.0251(8) 0.0914(15) 0.0234(8) 0.0115(8) -0.0009(6) 0.0045(8) N3 0.0249(8) 0.0868(15) 0.0187(7) 0.0098(8) 0.0012(6) 0.0031(8) N4 0.0196(7) 0.0393(9) 0.0158(6) 0.0032(6) 0.0000(5) 0.0007(6) N5 0.0169(7) 0.0348(8) 0.0180(7) 0.0020(5) -0.0031(5) 0.0008(6) N6 0.0183(7) 0.0337(8) 0.0187(6) 0.0014(6) 0.0002(5) -0.0002(6) N7 0.0155(6) 0.0334(8) 0.0167(7) 0.0019(5) -0.0015(5) 0.0009(5) N8 0.0151(7) 0.0489(10) 0.0207(7) 0.0043(6) 0.0001(5) -0.0002(6) N9 0.0196(7) 0.0366(9) 0.0177(7) 0.0027(6) 0.0006(5) 0.0007(6) N10 0.0237(7) 0.0421(9) 0.0193(7) 0.0026(6) 0.0024(6) -0.0011(6) N11 0.0243(7) 0.0472(10) 0.0180(7) 0.0029(6) -0.0011(6) 0.0002(7) N12 0.0211(7) 0.0475(10) 0.0166(7) 0.0035(6) -0.0010(5) 0.0005(6) C1 0.0201(8) 0.0532(13) 0.0244(9) 0.0044(8) 0.0005(7) 0.0043(8) C2 0.0195(8) 0.0271(9) 0.0176(8) 0.0013(6) -0.0020(6) 0.0001(6) C3 0.0186(8) 0.0273(9) 0.0192(8) -0.0003(6) 0.0005(6) -0.0012(7) C4 0.0189(8) 0.0286(9) 0.0163(8) 0.0001(6) -0.0003(6) 0.0003(7) 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' Na Na 0.1353 0.1239 '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 Na1 Na1 Na1 164.75(6) 7_755 7_765 ? O1 Na1 Na1 126.13(4) . 7_755 ? O1 Na1 Na1 46.38(4) 7_755 7_755 ? O1 Na1 Na1 137.81(4) 7_755 7_765 ? O1 Na1 Na1 46.43(4) . 7_765 ? O1 Na1 O1 95.48(6) . 7_755 ? O1 Na1 N1 170.30(6) . 2_664 ? O1 Na1 N1 91.20(6) 7_755 2_664 ? O2 Na1 Na1 45.75(4) . 7_755 ? O2 Na1 Na1 146.18(5) 7_765 7_755 ? O2 Na1 Na1 44.97(4) 7_765 7_765 ? O2 Na1 Na1 121.53(5) . 7_765 ? O2 Na1 O1 138.96(6) 7_765 7_755 ? O2 Na1 O1 88.26(5) . 7_755 ? O2 Na1 O1 87.58(5) 7_765 . ? O2 Na1 O1 115.95(6) . . ? O2 Na1 O2 126.83(7) . 7_765 ? O2 Na1 N1 82.76(5) 7_765 2_664 ? O2 Na1 N1 71.20(5) . 2_664 ? N1 Na1 Na1 63.48(4) 2_664 7_755 ? N1 Na1 Na1 124.73(4) 2_664 7_765 ? Na1 O1 Na1 87.19(5) . 7_765 ? Na1 O1 H1A 124.9(16) . . ? Na1 O1 H1A 116.1(16) 7_765 . ? Na1 O1 H1B 105.0(19) . . ? Na1 O1 H1B 115(2) 7_765 . ? H1A O1 H1B 107(2) . . ? Na1 O2 Na1 89.28(5) . 7_755 ? Na1 O2 H2A 118.1(19) . . ? Na1 O2 H2A 112.6(19) 7_755 . ? Na1 O2 H2B 115.8(17) . . ? Na1 O2 H2B 112.2(17) 7_755 . ? H2A O2 H2B 108(2) . . ? N2 N1 Na1 98.34(11) . 2_665 ? C1 N1 Na1 148.47(14) . 2_665 ? C1 N1 N2 105.37(14) . . ? N3 N2 N1 111.32(14) . . ? N2 N3 N4 106.02(14) . . ? N3 N4 C2 120.31(13) . . ? C1 N4 N3 108.33(14) . . ? C1 N4 C2 131.36(14) . . ? C2 N5 N7 99.59(12) . . ? C3 N6 C2 101.27(13) . . ? N5 N7 C4 121.27(12) . . ? C3 N7 N5 110.02(12) . . ? C3 N7 C4 128.69(13) . . ? H8A N8 H8B 120.0 . . ? C3 N8 H8A 120.0 . . ? C3 N8 H8B 120.0 . . ? C4 N9 N10 103.47(12) . . ? N11 N10 N9 109.47(12) . . ? N10 N11 N12 110.13(13) . . ? C4 N12 N11 102.92(13) . . ? N1 C1 N4 108.97(15) . . ? N1 C1 H1 125.5 . . ? N4 C1 H1 125.5 . . ? N5 C2 N4 120.04(14) . . ? N5 C2 N6 119.66(14) . . ? N6 C2 N4 120.30(14) . . ? N6 C3 N7 109.45(13) . . ? N8 C3 N6 126.58(14) . . ? N8 C3 N7 123.96(14) . . ? N9 C4 N7 123.62(13) . . ? N9 C4 N12 114.01(14) . . ? N12 C4 N7 122.37(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 Na1 Na1 3.2850(2) 7_755 ? Na1 Na1 3.2850(2) 7_765 ? Na1 O1 2.3810(15) . ? Na1 O1 2.3828(15) 7_755 ? Na1 O2 2.3533(16) 7_765 ? Na1 O2 2.3219(16) . ? Na1 N1 2.7657(17) 2_664 ? O1 H1A 0.86(3) . ? O1 H1B 0.82(3) . ? O2 H2A 0.78(3) . ? O2 H2B 0.88(3) . ? N1 N2 1.353(2) . ? N1 C1 1.312(2) . ? N2 N3 1.294(2) . ? N3 N4 1.3417(19) . ? N4 C1 1.337(2) . ? N4 C2 1.4156(19) . ? N5 N7 1.3922(17) . ? N5 C2 1.302(2) . ? N6 C2 1.347(2) . ? N6 C3 1.339(2) . ? N7 C3 1.3677(19) . ? N7 C4 1.3962(19) . ? N8 H8A 0.8700 . ? N8 H8B 0.8700 . ? N8 C3 1.325(2) . ? N9 N10 1.3537(18) . ? N9 C4 1.321(2) . ? N10 N11 1.309(2) . ? N11 N12 1.3506(19) . ? N12 C4 1.332(2) . ? C1 H1 0.9400 . ? 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 Na1 N1 N2 N3 -158.79(16) 2_665 . . . ? Na1 N1 C1 N4 136.9(2) 2_665 . . . ? N1 N2 N3 N4 0.1(2) . . . . ? N2 N1 C1 N4 -0.4(2) . . . . ? N2 N3 N4 C1 -0.3(2) . . . . ? N2 N3 N4 C2 179.68(17) . . . . ? N3 N4 C1 N1 0.5(2) . . . . ? N3 N4 C2 N5 174.26(17) . . . . ? N3 N4 C2 N6 -6.4(3) . . . . ? N5 N7 C3 N6 -0.11(19) . . . . ? N5 N7 C3 N8 -179.46(16) . . . . ? N5 N7 C4 N9 4.0(3) . . . . ? N5 N7 C4 N12 -175.74(16) . . . . ? N7 N5 C2 N4 179.69(15) . . . . ? N7 N5 C2 N6 0.4(2) . . . . ? N9 N10 N11 N12 -0.2(2) . . . . ? N10 N9 C4 N7 -179.50(16) . . . . ? N10 N9 C4 N12 0.3(2) . . . . ? N10 N11 N12 C4 0.32(19) . . . . ? N11 N12 C4 N7 179.42(16) . . . . ? N11 N12 C4 N9 -0.4(2) . . . . ? C1 N1 N2 N3 0.2(3) . . . . ? C1 N4 C2 N5 -5.7(3) . . . . ? C1 N4 C2 N6 173.57(19) . . . . ? C2 N4 C1 N1 -179.53(18) . . . . ? C2 N5 N7 C3 -0.14(18) . . . . ? C2 N5 N7 C4 178.33(15) . . . . ? C2 N6 C3 N7 0.31(18) . . . . ? C2 N6 C3 N8 179.63(18) . . . . ? C3 N6 C2 N4 -179.77(15) . . . . ? C3 N6 C2 N5 -0.5(2) . . . . ? C3 N7 C4 N9 -177.79(17) . . . . ? C3 N7 C4 N12 2.4(3) . . . . ? C4 N7 C3 N6 -178.44(16) . . . . ? C4 N7 C3 N8 2.2(3) . . . . ? C4 N9 N10 N11 -0.08(19) . . . . ?