#------------------------------------------------------------------------------ #$Date: 2024-09-04 05:01:14 +0300 (Wed, 04 Sep 2024) $ #$Revision: 294356 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312596.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_2312596 loop_ _publ_author_name 'Ding, Xin Yu' 'Yu, Hai Yan' 'Zhang, Hong Tao' 'Wang, Xiao Long' _publ_section_title ; A new three-dimensional barium(II) coordination polymer constructed from N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis, structure, Hirshfeld surface analysis and properties. ; _journal_coeditor_code YD3048 _journal_issue 10 _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_paper_doi 10.1107/S2053229624008544 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '[Ba (C14 H6 N2 O8) (H2 O1)2]' _chemical_formula_moiety 'C14 H10 Ba N2 O10' _chemical_formula_sum 'C14 H10 Ba N2 O10' _chemical_formula_weight 503.58 _chemical_name_systematic Poly[diaqua[\m~5~-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-2,6-diyl)diacetato]barium(II)] _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 geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2017/1 _cell_angle_alpha 75.4150(10) _cell_angle_beta 76.6280(10) _cell_angle_gamma 68.3770(10) _cell_formula_units_Z 2 _cell_length_a 7.3856(2) _cell_length_b 8.4080(2) _cell_length_c 14.5603(4) _cell_measurement_reflns_used 9991 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 2.65 _cell_volume 803.76(4) _computing_cell_refinement ; SAINT (Bruker, 2004) ; _computing_data_collection ; APEX2 (Bruker, 2004) ; _computing_data_reduction ; SAINT (Bruker, 2004) ; _computing_molecular_graphics ; DIAMOND (Brandenburg, 2008) ; _computing_structure_refinement ; SHELXL2017 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0320 _diffrn_reflns_av_unetI/netI 0.0226 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 18743 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.479 _diffrn_reflns_theta_min 2.926 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 2.533 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6131 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2004) ; _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 2.081 _exptl_crystal_description sheet _exptl_crystal_F_000 488 _exptl_crystal_size_max 0.343 _exptl_crystal_size_mid 0.154 _exptl_crystal_size_min 0.015 _refine_diff_density_max 0.525 _refine_diff_density_min -0.305 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 246 _refine_ls_number_reflns 3670 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.0205 _refine_ls_R_factor_gt 0.0177 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+0.2261P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0402 _refine_ls_wR_factor_ref 0.0414 _reflns_number_gt 3422 _reflns_number_total 3670 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file yd3048sup1.cif _cod_data_source_block I _cod_database_code 2312596 _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 0.477 _shelx_estimated_absorpt_t_max 0.963 _shelx_hkl_file ; -1 0 0 35.70 2.20 -1 0 0 33.60 1.50 -2 0 0 748.33 15.90 2 0 0 742.23 16.10 2 0 0 751.42 16.30 2 0 0 737.63 18.40 -3 0 0 4459.35 84.89 -3 0 0 4369.46 84.89 3 0 0 4251.37 88.89 3 0 0 4425.16 85.39 3 0 0 4376.86 85.59 4 0 0 174.98 9.30 4 0 0 169.48 6.40 4 0 0 177.98 6.40 5 0 0 1024.60 29.50 5 0 0 1006.00 22.40 5 0 0 981.40 21.90 6 0 0 1045.90 32.30 6 0 0 1088.99 31.10 7 0 0 15.40 5.40 7 0 0 14.10 5.90 8 0 0 339.87 18.90 8 0 0 340.97 17.20 8 -1 0 16.30 7.40 8 -1 0 9.30 6.30 7 -1 0 421.16 19.80 7 -1 0 382.76 20.80 6 -1 0 1283.87 37.90 6 -1 0 1282.97 39.30 5 -1 0 32.10 6.40 5 -1 0 29.80 6.70 4 -1 0 1352.56 36.60 4 -1 0 1344.17 36.70 3 -1 0 2377.06 54.89 3 -1 0 2415.06 54.89 2 -1 0 223.08 10.10 2 -1 0 209.38 9.90 1 -1 0 78.39 6.00 1 -1 0 79.89 3.50 1 -1 0 79.59 3.30 -1 1 0 79.79 3.40 -1 1 0 73.89 5.70 -1 -1 0 1271.57 25.40 -1 -1 0 1273.97 26.30 1 1 0 998.50 25.40 1 1 0 984.60 24.60 1 1 0 1280.57 26.10 -2 -1 0 7153.58 136.99 2 1 0 6835.72 134.69 -3 -1 0 3385.66 71.59 -3 -1 0 3424.66 69.39 -3 -1 0 3509.55 71.49 3 1 0 3484.25 71.59 3 1 0 3584.74 72.09 3 1 0 3460.95 70.09 -4 -1 0 289.77 10.70 4 1 0 293.37 11.10 4 1 0 284.17 10.60 4 1 0 293.37 11.30 -5 -1 0 1784.12 40.70 5 1 0 1798.52 41.80 5 1 0 1819.62 42.00 5 1 0 1837.02 41.60 -6 -1 0 965.20 24.40 -6 -1 0 982.00 24.30 6 1 0 976.10 25.80 6 1 0 975.30 26.00 6 1 0 1014.70 27.70 7 1 0 166.68 8.60 7 1 0 171.78 11.70 7 1 0 164.18 8.20 7 1 0 168.68 10.80 8 1 0 514.95 22.10 8 1 0 550.24 21.70 8 1 0 506.05 18.50 9 1 0 157.08 13.60 9 1 0 129.59 12.30 8 -2 0 126.89 14.70 7 -2 0 128.19 14.10 7 -2 0 151.68 15.50 6 -2 0 33.30 8.80 6 -2 0 14.90 7.00 5 -2 0 259.07 16.70 5 -2 0 289.17 17.50 4 -2 0 1695.13 46.80 4 -2 0 1729.73 46.90 3 -2 0 53.19 7.60 3 -2 0 44.30 6.90 2 -2 0 2687.63 53.59 2 -2 0 2681.53 53.79 2 -2 0 2537.45 65.69 -2 2 0 2667.53 52.89 -2 2 0 2672.93 53.09 1 -2 0 1497.95 37.30 1 -2 0 1518.85 33.50 1 -2 0 1490.55 33.00 -1 2 0 1473.05 32.90 -1 2 0 1537.15 33.20 -1 2 0 1519.95 37.20 0 -2 0 2112.59 45.20 0 -2 0 2130.99 47.30 0 -2 0 2074.39 45.60 0 2 0 2010.90 46.70 0 2 0 2092.29 45.20 0 2 0 2129.69 45.60 -1 -2 0 2633.84 62.39 -1 -2 0 2860.01 60.09 -1 -2 0 2844.32 59.59 1 2 0 2870.61 59.59 1 2 0 2752.32 59.99 -2 -2 0 2786.92 60.49 -2 -2 0 2707.53 59.49 -2 -2 0 2796.52 58.79 2 2 0 2802.42 60.29 2 2 0 2684.53 59.69 2 2 0 2787.42 58.49 -3 -2 0 67.09 6.80 -3 -2 0 71.79 6.50 -3 -2 0 68.89 4.90 3 2 0 69.49 6.70 3 2 0 61.29 6.50 -4 -2 0 2113.79 49.80 -4 -2 0 2136.59 50.49 -4 -2 0 2129.79 44.70 4 2 0 2181.28 50.69 4 2 0 2103.89 48.70 4 2 0 2210.48 50.39 -5 -2 0 808.12 24.90 -5 -2 0 793.02 24.20 5 2 0 817.22 25.20 5 2 0 822.32 20.50 5 2 0 794.12 24.20 5 2 0 782.22 24.60 -6 -2 0 2.70 3.20 -6 -2 0 -0.50 4.00 6 2 0 4.40 3.80 6 2 0 -1.20 4.60 6 2 0 0.40 3.00 6 2 0 2.80 3.80 -7 -2 0 542.15 24.90 -7 -2 0 518.25 18.10 7 2 0 508.35 19.30 7 2 0 500.85 19.30 7 2 0 522.05 20.40 -8 -2 0 426.16 14.60 -8 -2 0 470.85 16.20 8 2 0 400.66 18.40 8 2 0 420.56 17.20 8 2 0 445.66 17.20 8 2 0 425.96 17.90 9 2 0 10.20 5.20 9 2 0 13.30 6.10 9 2 0 3.30 4.70 7 -3 0 58.79 11.00 7 -3 0 49.30 11.20 6 -3 0 42.50 10.50 6 -3 0 32.00 9.30 5 -3 0 663.53 29.10 5 -3 0 595.84 27.80 4 -3 0 318.87 19.60 4 -3 0 370.46 20.30 3 -3 0 379.26 19.30 3 -3 0 398.76 11.70 3 -3 0 405.06 19.90 3 -3 0 386.56 11.80 2 -3 0 2481.85 53.29 2 -3 0 2523.55 53.79 2 -3 0 2516.65 61.69 -2 3 0 2481.25 52.79 -2 3 0 2417.16 60.49 1 -3 0 842.82 27.40 1 -3 0 844.32 23.70 1 -3 0 860.11 23.30 -1 3 0 901.01 27.70 -1 3 0 890.31 23.60 -1 3 0 870.91 23.10 0 -3 0 151.48 11.20 0 -3 0 166.88 15.70 0 -3 0 184.98 9.50 0 3 0 181.58 9.60 0 3 0 173.88 9.70 0 3 0 176.98 11.00 -1 -3 0 4297.47 92.59 -1 -3 0 4252.57 91.69 -1 -3 0 4406.76 92.99 1 3 0 4474.75 92.99 1 3 0 4405.46 92.19 1 3 0 4376.86 92.49 -2 -3 0 333.57 14.90 -2 -3 0 334.47 14.20 -2 -3 0 325.77 14.00 2 3 0 319.07 14.40 2 3 0 335.17 14.80 2 3 0 323.07 13.70 -3 -3 0 4232.68 88.59 -3 -3 0 4181.78 90.89 -3 -3 0 4071.19 89.49 3 3 0 4073.69 87.49 3 3 0 4156.98 89.99 3 3 0 4134.89 90.29 -4 -3 0 1516.45 41.00 -4 -3 0 1550.44 36.30 -4 -3 0 1570.54 42.30 4 3 0 1594.74 42.20 4 3 0 1576.14 39.10 4 3 0 1611.74 41.90 -5 -3 0 126.29 6.40 -5 -3 0 143.29 11.60 -5 -3 0 134.79 10.60 5 3 0 148.19 11.60 5 3 0 143.39 10.30 5 3 0 128.39 11.00 -6 -3 0 1042.00 32.20 6 3 0 1027.40 34.00 6 3 0 1054.79 32.80 6 3 0 999.80 30.00 -7 -3 0 641.44 23.80 -7 -3 0 640.14 24.30 7 3 0 624.94 24.70 7 3 0 674.23 25.00 7 3 0 624.14 22.50 -8 -3 0 19.90 5.80 8 3 0 26.00 6.40 8 3 0 24.80 5.90 8 3 0 36.90 7.30 -9 -3 0 270.37 20.40 9 3 0 291.47 16.50 9 3 0 307.17 14.40 9 3 0 301.87 14.50 9 3 0 299.47 16.40 6 -4 0 645.44 32.90 6 -4 0 669.93 33.50 5 -4 0 193.78 18.80 4 -4 0 39.10 10.10 4 -4 0 38.20 9.90 3 -4 0 1223.58 41.50 3 -4 0 1226.18 41.00 3 -4 0 1212.38 30.30 3 -4 0 1220.48 30.90 -3 4 0 1262.37 29.70 -3 4 0 1238.28 28.90 2 -4 0 197.08 15.60 2 -4 0 214.48 11.30 2 -4 0 216.38 10.60 -2 4 0 217.28 10.40 -2 4 0 216.98 10.50 -2 4 0 227.18 15.40 1 -4 0 705.53 22.90 1 -4 0 668.33 26.30 1 -4 0 669.53 21.80 -1 4 0 685.63 21.70 -1 4 0 716.33 22.30 -1 4 0 702.43 26.40 0 -4 0 2896.91 66.99 0 -4 0 2967.80 70.99 0 -4 0 2921.41 68.09 0 4 0 2993.90 67.19 0 4 0 3027.30 70.89 0 4 0 2951.10 67.59 -1 -4 0 3268.37 76.79 -1 -4 0 3418.66 76.99 -1 -4 0 3440.26 75.79 1 4 0 3197.08 80.89 1 4 0 3372.16 77.29 1 4 0 3426.06 76.39 -2 -4 0 201.28 13.10 -2 -4 0 198.48 12.40 -2 -4 0 187.38 12.80 2 4 0 219.28 13.00 2 4 0 184.98 12.30 2 4 0 230.68 13.30 -3 -4 0 1077.19 33.80 -3 -4 0 1030.30 32.30 -3 -4 0 1062.29 32.10 3 4 0 1147.39 33.70 3 4 0 1058.29 33.10 3 4 0 1055.49 31.40 -4 -4 0 2037.00 47.30 -4 -4 0 1941.71 52.09 -4 -4 0 2084.89 51.59 -4 -4 0 2091.59 54.29 4 4 0 1980.80 49.70 4 4 0 1984.10 53.09 4 4 0 1976.40 52.69 -5 -4 0 616.64 25.40 -5 -4 0 607.74 18.90 -5 -4 0 532.25 34.10 5 4 0 614.04 24.90 5 4 0 599.24 22.00 5 4 0 594.44 24.80 -6 -4 0 1404.06 42.10 -6 -4 0 1437.06 31.50 -6 -4 0 1272.17 60.19 6 4 0 1421.66 43.40 6 4 0 1442.06 43.20 6 4 0 1405.46 38.70 -7 -4 0 95.89 10.60 7 4 0 88.79 9.70 7 4 0 86.39 11.90 7 4 0 77.49 10.50 -8 -4 0 136.89 13.60 -8 -4 0 139.49 12.90 8 4 0 154.08 11.30 8 4 0 147.69 13.80 8 4 0 134.99 13.10 -9 -4 0 500.55 23.60 -9 -4 0 519.45 23.60 9 4 0 544.85 19.40 9 4 0 482.65 31.60 9 4 0 541.95 25.00 6 -5 0 172.38 21.90 6 -5 0 149.19 19.80 5 -5 0 2.20 8.30 5 -5 0 8.30 9.40 4 -5 0 271.77 22.30 4 -5 0 351.46 23.50 4 -5 0 303.17 12.10 4 -5 0 313.97 11.70 3 -5 0 822.52 25.30 3 -5 0 931.71 36.80 3 -5 0 874.41 36.60 3 -5 0 862.91 26.30 -3 5 0 871.01 24.10 -3 5 0 871.01 24.90 2 -5 0 58.19 8.00 2 -5 0 72.69 12.50 2 -5 0 59.69 7.70 -2 5 0 59.79 7.60 -2 5 0 70.09 11.50 -2 5 0 59.99 7.50 1 -5 0 674.73 24.00 1 -5 0 683.83 24.90 1 -5 0 732.43 30.40 -1 5 0 666.93 23.50 -1 5 0 646.84 28.00 -1 5 0 659.03 23.90 0 -5 0 822.32 27.70 0 -5 0 813.62 28.50 0 -5 0 830.22 31.60 0 5 0 805.72 27.70 0 5 0 857.01 30.90 0 5 0 786.82 27.10 -1 -5 0 155.38 13.70 -1 -5 0 150.08 11.80 -1 -5 0 136.69 12.20 1 5 0 157.48 12.30 1 5 0 155.28 13.10 1 5 0 141.29 11.80 -2 -5 0 2692.83 67.29 -2 -5 0 2743.43 68.59 -2 -5 0 2737.93 68.99 2 5 0 2717.33 67.89 2 5 0 2766.22 68.49 2 5 0 2838.52 68.39 -3 -5 0 864.21 30.20 -3 -5 0 814.62 30.90 -3 -5 0 804.02 29.60 3 5 0 872.91 30.70 3 5 0 838.82 29.30 3 5 0 842.22 30.60 -4 -5 0 49.30 9.00 -4 -5 0 58.09 9.70 -4 -5 0 72.79 11.30 4 5 0 74.09 11.10 4 5 0 47.10 8.30 4 5 0 60.89 9.60 -5 -5 0 1942.51 55.69 -5 -5 0 2055.69 49.90 -5 -5 0 2084.59 55.29 -5 -5 0 2013.70 57.79 5 5 0 1984.20 56.99 5 5 0 2056.99 57.29 5 5 0 2024.00 52.89 -6 -5 0 577.14 19.00 -6 -5 0 602.74 27.60 -6 -5 0 573.14 25.80 6 5 0 581.54 23.00 6 5 0 558.94 26.60 6 5 0 559.64 31.40 -7 -5 0 101.79 13.10 7 5 0 106.19 13.60 7 5 0 107.19 13.20 7 5 0 105.99 10.70 -8 -5 0 461.25 24.70 -8 -5 0 422.26 24.20 8 5 0 439.06 19.40 8 5 0 480.15 25.20 8 5 0 442.86 24.70 -9 -5 0 228.08 19.10 9 5 0 196.38 12.90 9 5 0 215.88 17.80 9 5 0 218.28 18.90 5 -6 0 170.18 21.70 5 -6 0 210.38 23.20 4 -6 0 276.17 12.90 4 -6 0 293.47 24.90 4 -6 0 268.47 12.90 4 -6 0 265.87 23.00 3 -6 0 9.90 9.50 3 -6 0 13.80 8.80 3 -6 0 12.40 5.20 3 -6 0 17.80 5.00 -3 6 0 22.50 5.20 2 -6 0 534.85 44.50 2 -6 0 542.55 22.00 2 -6 0 561.74 23.30 -2 6 0 513.15 27.80 -2 6 0 559.04 21.50 -2 6 0 520.05 21.00 1 -6 0 879.61 37.10 1 -6 0 861.41 31.10 1 -6 0 878.11 30.40 -1 6 0 857.21 35.10 -1 6 0 840.82 30.00 -1 6 0 893.61 30.10 0 -6 0 44.10 8.30 0 -6 0 56.89 12.50 0 -6 0 55.69 10.30 0 6 0 58.59 11.10 0 6 0 55.89 8.50 0 6 0 66.29 10.20 -1 -6 0 173.88 13.90 -1 -6 0 177.28 15.10 -1 -6 0 166.18 17.10 1 6 0 157.48 13.70 1 6 0 152.88 16.40 -2 -6 0 2571.34 68.29 -2 -6 0 2584.84 68.19 -2 -6 0 2492.95 65.79 2 6 0 2553.14 67.29 2 6 0 2317.37 72.49 2 6 0 2553.04 66.49 -3 -6 0 11.40 6.50 -3 -6 0 17.80 5.90 -3 -6 0 41.80 10.40 3 6 0 37.00 9.10 3 6 0 26.90 7.80 3 6 0 29.50 8.70 -4 -6 0 401.36 22.60 -4 -6 0 406.86 23.40 -4 -6 0 372.26 21.10 4 6 0 385.36 22.30 4 6 0 382.26 22.10 4 6 0 381.76 20.70 -5 -6 0 673.53 29.00 -5 -6 0 615.54 28.40 -5 -6 0 639.54 24.30 -5 -6 0 661.23 30.80 5 6 0 682.73 31.40 5 6 0 640.64 29.50 5 6 0 609.64 26.40 -6 -6 0 52.09 7.80 -6 -6 0 51.89 9.60 6 6 0 46.70 10.60 6 6 0 49.10 11.40 6 6 0 48.30 8.70 -7 -6 0 524.15 35.70 -7 -6 0 587.44 18.40 -7 -6 0 556.74 29.20 7 6 0 532.75 28.50 7 6 0 545.15 24.00 7 6 0 577.04 29.00 -8 -6 0 423.36 25.90 8 6 0 449.86 26.50 8 6 0 455.85 26.50 8 6 0 433.36 20.80 4 -7 0 273.47 14.40 4 -7 0 296.77 25.80 4 -7 0 301.67 27.00 4 -7 0 242.78 13.90 3 -7 0 163.38 20.80 3 -7 0 170.78 12.80 3 -7 0 191.08 20.90 3 -7 0 146.29 12.80 -3 7 0 160.08 12.10 2 -7 0 274.27 16.80 2 -7 0 299.57 24.30 -2 7 0 276.07 16.20 -2 7 0 261.97 16.20 1 -7 0 202.58 15.20 1 -7 0 186.98 20.70 1 -7 0 177.78 15.80 -1 7 0 208.18 23.40 -1 7 0 200.98 14.80 0 -7 0 65.39 12.90 0 -7 0 67.29 15.60 0 -7 0 87.59 11.60 0 7 0 90.29 11.70 0 7 0 95.29 12.10 -1 -7 0 500.55 29.20 -1 -7 0 544.75 27.40 -1 -7 0 533.95 25.60 1 7 0 504.45 26.20 1 7 0 511.55 27.50 1 7 0 517.35 25.40 -2 -7 0 269.47 20.40 -2 -7 0 270.47 22.20 -2 -7 0 254.97 18.50 2 7 0 223.28 19.10 2 7 0 250.77 18.60 2 7 0 270.37 19.20 -3 -7 0 395.86 24.90 -3 -7 0 408.96 25.40 -3 -7 0 419.76 23.60 3 7 0 449.06 24.80 3 7 0 413.76 24.00 3 7 0 416.36 24.00 -4 -7 0 1336.47 48.40 -4 -7 0 1375.96 47.20 -4 -7 0 1336.07 46.30 4 7 0 1426.16 47.90 4 7 0 1354.26 45.40 4 7 0 1333.27 47.00 -5 -7 0 393.76 24.20 -5 -7 0 354.76 24.20 -5 -7 0 362.56 22.70 -5 -7 0 342.87 19.50 5 7 0 361.96 21.60 5 7 0 390.26 24.40 5 7 0 360.16 24.00 -6 -7 0 191.88 18.30 -6 -7 0 164.98 18.50 -6 -7 0 185.88 14.00 6 7 0 193.78 16.30 6 7 0 197.08 18.80 6 7 0 189.98 18.70 -7 -7 0 827.12 28.00 -7 -7 0 867.11 39.10 -7 -7 0 837.62 37.20 7 7 0 809.22 37.10 7 7 0 820.52 37.80 7 7 0 795.02 32.00 8 7 0 34.70 9.50 8 7 0 26.60 20.30 8 7 0 52.49 12.50 3 -8 0 164.28 14.50 3 -8 0 143.29 14.20 3 -8 0 203.28 26.70 2 -8 0 335.87 20.20 2 -8 0 404.26 29.10 2 -8 0 286.07 27.00 -2 8 0 334.67 19.80 1 -8 0 70.59 12.50 1 -8 0 62.49 15.20 1 -8 0 96.19 13.10 -1 8 0 73.29 11.80 -1 8 0 74.49 11.70 -1 8 0 65.69 14.90 0 -8 0 700.93 36.50 0 -8 0 695.03 30.70 0 -8 0 623.24 31.10 0 8 0 607.54 29.10 0 8 0 653.23 29.60 -1 -8 0 302.67 25.10 -1 -8 0 310.07 22.10 -1 -8 0 256.57 19.80 1 8 0 292.07 20.80 1 8 0 254.17 22.30 -2 -8 0 11.00 7.30 -2 -8 0 -1.00 6.10 -2 -8 0 4.90 9.60 2 8 0 5.30 8.30 2 8 0 -4.60 5.40 -3 -8 0 464.45 29.00 -3 -8 0 477.75 28.40 -3 -8 0 452.85 25.80 3 8 0 427.76 25.80 3 8 0 442.46 26.30 3 8 0 462.85 27.00 -4 -8 0 122.29 17.70 -4 -8 0 113.89 16.00 -4 -8 0 117.59 17.40 4 8 0 126.99 16.70 4 8 0 121.19 16.50 4 8 0 137.29 15.80 -5 -8 0 23.80 9.00 -5 -8 0 44.80 9.70 5 8 0 55.79 12.00 5 8 0 75.29 14.90 5 8 0 46.10 12.50 -6 -8 0 447.46 29.40 -6 -8 0 440.66 26.80 -6 -8 0 399.56 42.50 6 8 0 368.06 26.20 6 8 0 415.86 24.80 6 8 0 376.16 26.30 -7 -8 0 207.78 22.00 -7 -8 0 177.78 15.20 7 8 0 185.68 20.10 7 8 0 167.68 20.60 7 8 0 178.58 17.30 -8 -8 0 95.69 10.20 -8 -8 0 87.59 10.20 8 8 0 76.99 15.10 8 8 0 98.19 16.70 8 8 0 84.19 13.10 1 -9 0 302.07 21.50 1 -9 0 232.28 38.10 -1 9 0 285.77 20.50 0 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9.00 0 -1 -18 16.60 12.60 0 1 18 13.00 10.60 0 1 18 -10.50 10.20 -1 -1 -18 129.39 21.10 -1 -1 -18 152.58 20.50 1 1 18 170.88 22.40 1 1 18 157.28 22.40 -2 -1 -18 155.48 23.50 2 1 18 102.49 19.30 2 1 18 143.99 30.80 -3 -1 -18 16.10 9.80 3 1 18 6.60 9.50 3 1 18 15.20 10.60 0 -2 -18 261.17 25.80 0 -2 -18 262.77 27.80 0 -2 -18 203.58 23.20 0 2 18 242.58 25.60 0 2 18 202.48 24.40 -1 -2 -18 288.77 28.40 1 2 18 245.08 25.50 -2 -2 -18 72.69 17.00 -2 -2 -18 27.20 10.40 2 2 18 57.99 15.70 2 2 18 36.00 12.90 -3 -2 -18 207.98 25.20 -3 -2 -18 201.78 23.60 3 2 18 210.58 33.30 3 2 18 185.28 27.40 -4 -2 -18 281.17 27.40 4 2 18 360.76 29.60 4 2 18 311.17 30.30 0 -3 -18 361.86 29.50 0 -3 -18 427.56 34.30 0 -3 -18 391.16 31.20 0 3 18 385.96 30.30 0 3 18 306.57 27.30 -1 -3 -18 0.20 16.60 -1 -3 -18 24.30 15.60 -1 -3 -18 1.00 10.90 1 3 18 -14.00 14.50 1 3 18 -6.30 9.30 -2 -3 -18 86.99 18.40 -2 -3 -18 50.59 13.30 2 3 18 115.19 23.70 2 3 18 68.59 17.10 -3 -3 -18 235.08 24.70 -3 -3 -18 192.58 24.10 3 3 18 181.38 24.20 -4 -3 -18 15.00 9.20 -4 -3 -18 16.00 11.90 4 3 18 36.40 12.60 4 3 18 53.49 16.40 4 3 18 42.20 12.20 -1 -4 -18 62.39 16.20 -1 -4 -18 33.80 14.80 -1 -4 -18 17.10 12.40 1 4 18 38.30 14.10 1 4 18 19.80 12.90 -2 -4 -18 197.08 26.90 -2 -4 -18 181.68 24.30 2 4 18 187.08 24.40 2 4 18 174.38 23.70 -3 -4 -18 264.87 25.50 -3 -4 -18 307.17 28.40 3 4 18 225.68 26.60 -4 -4 -18 7.90 11.20 -4 -4 -18 8.40 10.60 4 4 18 31.10 11.90 4 4 18 46.20 20.70 -1 -5 -18 131.49 18.80 -1 -5 -18 201.18 26.60 1 5 18 188.88 24.50 -2 -5 -18 101.09 17.20 -2 -5 -18 120.89 31.80 2 5 18 131.89 21.50 -3 -5 -18 -20.70 13.60 -3 -5 -18 -4.70 9.90 3 5 18 -0.30 10.80 -4 -5 -18 157.58 28.60 -4 -5 -18 74.09 14.70 4 5 18 102.39 20.70 4 5 18 70.79 18.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 58767 _shelx_res_file ; TITL mo_20220624a_0m_a.res in P-1 mo_20220624a_0m.res created by SHELXL-2017/1 at 16:11:57 on 30-Jun-2024 CELL 0.71073 7.3856 8.408 14.5603 75.415 76.628 68.377 ZERR 2 0.0002 0.0002 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H N O Ba UNIT 28 20 4 20 2 OMIT 0 1 1 OMIT 1 0 1 OMIT 1 1 1 L.S. 12 ACTA BOND $H mpla O1 C1 O2 MPLA N1 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 N2 MPLA O7 C14 O8 EQIV $1 -1+X, Y, Z EQIV $2 2-X, 1-Y, -Z EQIV $3 -1+X, -1+Y, 1+Z EQIV $4 1-X, 1-Y, 1-Z RTAB LIST Ba1 Ba1_$2 RTAB LIST Ba1_$2 Ba1_$1 rtab list Ba1_$3 Ba1_$4 eqiv $6 1+x,y,z eqiv $8 1-x,-y,1-z eqiv $9 2-x,-y,1-z eqiv $10 1-x,-y,1-z eqiv $11 3-x,1-y,-z htab O9 O5_$9 htab O9 O8_$10 htab O10 O9_$11 htab O10 O8_$4 htab C7 O4_$1 htab C10 O6_$6 htab C13 O2_$8 FMAP 2 PLAN 5 conf SIZE 0.015 0.154 0.343 TEMP 24.85 WGHT 0.019800 0.226100 FVAR 0.66237 BA1 5 1.169673 0.620419 0.063325 11.00000 0.01944 0.02440 = 0.02112 -0.00221 -0.00458 -0.00875 C1 1 0.655862 0.564768 0.123605 11.00000 0.02204 0.02320 = 0.02069 -0.00003 -0.00566 -0.00689 C2 1 0.565826 0.659298 0.209053 11.00000 0.03634 0.03365 = 0.02503 -0.00689 -0.00081 -0.01537 AFIX 23 H2A 2 0.663000 0.697946 0.223489 11.00000 -1.20000 H2B 2 0.454535 0.761412 0.192069 11.00000 -1.20000 AFIX 0 C3 1 0.320191 0.517380 0.313264 11.00000 0.02603 0.03897 = 0.02320 -0.00389 -0.00410 -0.00796 C4 1 0.618202 0.447744 0.363783 11.00000 0.02603 0.03331 = 0.02275 -0.00747 -0.00504 -0.00819 C5 1 0.500372 0.349139 0.436340 11.00000 0.02528 0.03241 = 0.02149 -0.00634 -0.00459 -0.00825 C6 1 0.319529 0.393185 0.406464 11.00000 0.02738 0.03580 = 0.02006 -0.00419 -0.00572 -0.00751 C7 1 0.175400 0.322927 0.457938 11.00000 0.02601 0.04447 = 0.02459 0.00027 -0.00844 -0.01074 AFIX 43 H7 2 0.054330 0.351992 0.438152 11.00000 -1.20000 AFIX 0 C8 1 0.225771 0.206271 0.540986 11.00000 0.02645 0.03832 = 0.02528 -0.00519 -0.00465 -0.01032 C9 1 0.407656 0.159618 0.570374 11.00000 0.02848 0.02951 = 0.02050 -0.00414 -0.00835 -0.00495 C10 1 0.552607 0.229533 0.518550 11.00000 0.02591 0.03447 = 0.02568 -0.00565 -0.00797 -0.00737 AFIX 43 H10 2 0.674825 0.198505 0.537544 11.00000 -1.20000 AFIX 0 C11 1 0.413538 0.025232 0.659505 11.00000 0.03639 0.02895 = 0.02367 -0.00437 -0.00617 -0.00672 C12 1 0.109980 0.104872 0.612797 11.00000 0.03374 0.04485 = 0.02797 -0.00215 -0.00520 -0.01392 C13 1 0.175079 -0.120603 0.761862 11.00000 0.04727 0.02808 = 0.02806 -0.00459 -0.00030 -0.01347 AFIX 23 H13A 2 0.291739 -0.216623 0.778882 11.00000 -1.20000 H13B 2 0.089073 -0.168200 0.744448 11.00000 -1.20000 AFIX 0 C14 1 0.069343 -0.036564 0.849532 11.00000 0.03016 0.02651 = 0.02342 -0.00080 -0.00705 -0.00622 N1 3 0.500574 0.547331 0.293835 11.00000 0.02692 0.03655 = 0.02042 -0.00248 -0.00418 -0.01079 N2 3 0.233179 -0.002301 0.679180 11.00000 0.03603 0.03541 = 0.02252 -0.00130 -0.00291 -0.01154 O1 4 0.817444 0.575158 0.077715 11.00000 0.02591 0.05225 = 0.03603 -0.01514 0.00329 -0.02202 O2 4 0.561298 0.484174 0.104080 11.00000 0.02305 0.03309 = 0.03066 -0.00817 -0.00383 -0.01262 O3 4 0.193676 0.580073 0.262364 11.00000 0.02965 0.06434 = 0.02726 0.00684 -0.01084 -0.01358 O4 4 0.782102 0.445785 0.363002 11.00000 0.03131 0.05772 = 0.04186 -0.00287 -0.01053 -0.01991 O5 4 0.546774 -0.049728 0.705402 11.00000 0.04474 0.05088 = 0.04001 0.01085 -0.02044 -0.01029 O6 4 -0.055184 0.108068 0.615358 11.00000 0.04335 0.08896 = 0.05304 0.01468 -0.01604 -0.03777 O7 4 0.076449 0.107198 0.850592 11.00000 0.06040 0.02756 = 0.03516 -0.00874 0.00138 -0.01636 O8 4 -0.012367 -0.129742 0.915854 11.00000 0.03919 0.03411 = 0.02490 0.00116 -0.00509 -0.01453 O9 4 1.273412 0.256057 0.128794 11.00000 0.07023 0.04914 = 0.05194 0.01459 -0.03435 -0.03491 AFIX 7 H9A 2 1.276519 0.228409 0.191945 11.00000 -1.20000 H9B 2 1.179924 0.217179 0.123086 11.00000 -1.20000 AFIX 0 O10 4 1.359349 0.868760 0.009678 11.00000 0.03913 0.03800 = 0.07078 0.00084 -0.00940 -0.01430 AFIX 7 H10A 2 1.442917 0.850795 -0.041724 11.00000 -1.20000 H10B 2 1.275849 0.977579 -0.004724 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_20220624a_0m_a.res in P-1 REM R1 = 0.0177 for 3422 Fo > 4sig(Fo) and 0.0205 for all 3670 data REM 246 parameters refined using 0 restraints END WGHT 0.0199 0.2247 REM Highest difference peak 0.525, deepest hole -0.305, 1-sigma level 0.067 Q1 1 1.1710 0.3036 0.1758 11.00000 0.05 0.53 Q2 1 0.4164 0.3618 0.4255 11.00000 0.05 0.39 Q3 1 0.5524 0.3987 0.4067 11.00000 0.05 0.36 Q4 1 0.1833 0.4648 0.2567 11.00000 0.05 0.36 Q5 1 0.3220 0.4464 0.3622 11.00000 0.05 0.34 ; _shelx_res_checksum 70985 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba1 1.16967(2) 0.62042(2) 0.06332(2) 0.02133(4) Uani d 1 . . C C1 0.6559(3) 0.5648(3) 0.12360(14) 0.0225(4) Uani d 1 . . C C2 0.5658(3) 0.6593(3) 0.20905(16) 0.0309(5) Uani d 1 . . H H2A 0.663000 0.697946 0.223489 0.037 Uiso calc 1 . . H H2B 0.454535 0.761412 0.192069 0.037 Uiso calc 1 . . C C3 0.3202(3) 0.5174(3) 0.31326(16) 0.0305(5) Uani d 1 . . C C4 0.6182(3) 0.4477(3) 0.36378(15) 0.0272(4) Uani d 1 . . C C5 0.5004(3) 0.3491(3) 0.43634(15) 0.0263(4) Uani d 1 . . C C6 0.3195(3) 0.3932(3) 0.40646(15) 0.0284(4) Uani d 1 . . C C7 0.1754(3) 0.3229(3) 0.45794(16) 0.0324(5) Uani d 1 . . H H7 0.054330 0.351992 0.438152 0.039 Uiso calc 1 . . C C8 0.2258(3) 0.2063(3) 0.54099(16) 0.0301(5) Uani d 1 . . C C9 0.4077(3) 0.1596(3) 0.57037(15) 0.0268(4) Uani d 1 . . C C10 0.5526(3) 0.2295(3) 0.51855(15) 0.0287(4) Uani d 1 . . H H10 0.674825 0.198505 0.537544 0.034 Uiso calc 1 . . C C11 0.4135(3) 0.0252(3) 0.65951(16) 0.0307(5) Uani d 1 . . C C12 0.1100(3) 0.1049(3) 0.61280(17) 0.0360(5) Uani d 1 . . C C13 0.1751(4) -0.1206(3) 0.76186(16) 0.0352(5) Uani d 1 . . H H13A 0.291739 -0.216623 0.778882 0.042 Uiso calc 1 . . H H13B 0.089073 -0.168200 0.744448 0.042 Uiso calc 1 . . C C14 0.0693(3) -0.0366(3) 0.84953(15) 0.0278(4) Uani d 1 . . N N1 0.5006(3) 0.5473(2) 0.29384(12) 0.0283(4) Uani d 1 . . N N2 0.2332(3) -0.0023(3) 0.67918(13) 0.0324(4) Uani d 1 . . O O1 0.8174(2) 0.5752(2) 0.07772(12) 0.0355(4) Uani d 1 . . O O2 0.5613(2) 0.48417(19) 0.10408(11) 0.0276(3) Uani d 1 . . O O3 0.1937(2) 0.5801(3) 0.26236(12) 0.0428(4) Uani d 1 . . O O4 0.7821(2) 0.4458(2) 0.36300(13) 0.0425(4) Uani d 1 . . O O5 0.5468(3) -0.0497(2) 0.70540(13) 0.0481(5) Uani d 1 . . O O6 -0.0552(3) 0.1081(3) 0.61536(15) 0.0609(6) Uani d 1 . . O O7 0.0764(3) 0.1072(2) 0.85059(12) 0.0415(4) Uani d 1 . . O O8 -0.0124(2) -0.1297(2) 0.91585(11) 0.0333(3) Uani d 1 . . O O9 1.2734(3) 0.2561(2) 0.12879(14) 0.0529(5) Uani d 1 . . H H9A 1.276519 0.228409 0.191945 0.063 Uiso d 1 . . H H9B 1.179924 0.217179 0.123086 0.063 Uiso d 1 . . O O10 1.3593(3) 0.8688(2) 0.00968(15) 0.0508(5) Uani d 1 . . H H10A 1.442917 0.850795 -0.041724 0.061 Uiso d 1 . . H H10B 1.275849 0.977579 -0.004724 0.061 Uiso d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ba1 0.01944(6) 0.02440(7) 0.02112(7) -0.00875(4) -0.00458(4) -0.00221(4) C1 0.0220(9) 0.0232(9) 0.0207(10) -0.0069(8) -0.0057(7) 0.0000(8) C2 0.0363(12) 0.0336(12) 0.0250(11) -0.0154(10) -0.0008(9) -0.0069(9) C3 0.0260(11) 0.0390(12) 0.0232(11) -0.0080(9) -0.0041(8) -0.0039(9) C4 0.0260(10) 0.0333(11) 0.0227(10) -0.0082(9) -0.0050(8) -0.0075(9) C5 0.0253(10) 0.0324(11) 0.0215(10) -0.0083(9) -0.0046(8) -0.0063(8) C6 0.0274(10) 0.0358(12) 0.0201(10) -0.0075(9) -0.0057(8) -0.0042(9) C7 0.0260(10) 0.0445(13) 0.0246(11) -0.0107(10) -0.0084(8) 0.0003(9) C8 0.0265(10) 0.0383(12) 0.0253(11) -0.0103(9) -0.0047(8) -0.0052(9) C9 0.0285(10) 0.0295(11) 0.0205(10) -0.0049(9) -0.0084(8) -0.0041(8) C10 0.0259(10) 0.0345(11) 0.0257(11) -0.0074(9) -0.0080(8) -0.0057(9) C11 0.0364(12) 0.0290(11) 0.0237(11) -0.0067(9) -0.0062(9) -0.0044(9) C12 0.0337(12) 0.0448(14) 0.0280(12) -0.0139(11) -0.0052(9) -0.0022(10) C13 0.0473(14) 0.0281(11) 0.0281(12) -0.0135(10) -0.0003(10) -0.0046(9) C14 0.0302(11) 0.0265(10) 0.0234(11) -0.0062(9) -0.0071(8) -0.0008(8) N1 0.0269(9) 0.0365(10) 0.0204(9) -0.0108(8) -0.0042(7) -0.0025(7) N2 0.0360(10) 0.0354(10) 0.0225(9) -0.0115(8) -0.0029(7) -0.0013(8) O1 0.0259(8) 0.0522(10) 0.0360(9) -0.0220(7) 0.0033(6) -0.0151(8) O2 0.0230(7) 0.0331(8) 0.0307(8) -0.0126(6) -0.0038(6) -0.0082(6) O3 0.0296(8) 0.0643(12) 0.0273(9) -0.0136(8) -0.0108(7) 0.0068(8) O4 0.0313(9) 0.0577(11) 0.0419(10) -0.0199(8) -0.0105(7) -0.0029(8) O5 0.0447(10) 0.0509(11) 0.0400(10) -0.0103(9) -0.0204(8) 0.0108(8) O6 0.0433(11) 0.0890(16) 0.0530(13) -0.0378(11) -0.0160(9) 0.0147(11) O7 0.0604(11) 0.0276(8) 0.0352(10) -0.0164(8) 0.0014(8) -0.0087(7) O8 0.0392(9) 0.0341(8) 0.0249(8) -0.0145(7) -0.0051(6) 0.0012(6) O9 0.0702(13) 0.0491(11) 0.0519(12) -0.0349(10) -0.0343(10) 0.0146(9) O10 0.0391(10) 0.0380(10) 0.0708(14) -0.0143(8) -0.0094(9) 0.0008(9) 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' Ba Ba -0.3244 2.2819 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Ba1 O7 . 2_666 79.61(5) y O1 Ba1 O10 . . 143.36(5) y O7 Ba1 O10 2_666 . 74.88(5) y O1 Ba1 O8 . 1_664 75.01(5) y O7 Ba1 O8 2_666 1_664 75.11(5) y O10 Ba1 O8 . 1_664 73.32(5) y O1 Ba1 O9 . . 79.43(5) y O7 Ba1 O9 2_666 . 131.42(6) y O10 Ba1 O9 . . 137.18(6) y O8 Ba1 O9 1_664 . 138.39(5) y O1 Ba1 O2 . 1_655 148.96(5) y O7 Ba1 O2 2_666 1_655 115.74(5) y O10 Ba1 O2 . 1_655 67.38(5) y O8 Ba1 O2 1_664 1_655 133.45(4) ? O9 Ba1 O2 . 1_655 70.25(5) ? O1 Ba1 O2 . 2_765 112.89(4) ? O7 Ba1 O2 2_666 2_765 146.20(5) ? O10 Ba1 O2 . 2_765 77.94(5) ? O8 Ba1 O2 1_664 2_765 78.14(4) y O9 Ba1 O2 . 2_765 82.37(5) y O2 Ba1 O2 1_655 2_765 70.25(5) y O1 Ba1 O3 . 1_655 100.74(5) y O7 Ba1 O3 2_666 1_655 65.03(5) y O10 Ba1 O3 . 1_655 91.90(6) y O8 Ba1 O3 1_664 1_655 139.93(5) y O9 Ba1 O3 . 1_655 76.65(6) y O2 Ba1 O3 1_655 1_655 66.39(4) y O2 Ba1 O3 2_765 1_655 136.02(4) ? O1 Ba1 O1 . 2_765 68.75(5) y O7 Ba1 O1 2_666 2_765 140.87(5) ? O10 Ba1 O1 . 2_765 118.92(5) ? O8 Ba1 O1 1_664 2_765 74.93(5) ? O9 Ba1 O1 . 2_765 65.35(5) ? O2 Ba1 O1 1_655 2_765 103.11(4) ? O2 Ba1 O1 2_765 2_765 45.10(4) ? O3 Ba1 O1 1_655 2_765 141.71(5) y O1 Ba1 C1 . 2_765 90.90(5) ? O7 Ba1 C1 2_666 2_765 150.87(5) ? O10 Ba1 C1 . 2_765 98.73(6) ? O8 Ba1 C1 1_664 2_765 75.84(5) ? O9 Ba1 C1 . 2_765 72.28(6) ? O2 Ba1 C1 1_655 2_765 86.26(4) ? O2 Ba1 C1 2_765 2_765 22.55(4) ? O3 Ba1 C1 1_655 2_765 144.10(5) ? O1 Ba1 C1 2_765 2_765 22.55(4) ? O1 Ba1 Ba1 . 2_765 35.65(3) ? O7 Ba1 Ba1 2_666 2_765 112.30(4) ? O10 Ba1 Ba1 . 2_765 140.58(4) ? O8 Ba1 Ba1 1_664 2_765 71.69(3) ? O9 Ba1 Ba1 . 2_765 68.39(4) ? O2 Ba1 Ba1 1_655 2_765 130.07(3) ? O2 Ba1 Ba1 2_765 2_765 77.66(3) ? O3 Ba1 Ba1 1_655 2_765 126.87(4) ? O1 Ba1 Ba1 2_765 2_765 33.09(3) ? C1 Ba1 Ba1 2_765 2_765 55.37(3) ? O1 Ba1 Ba1 . 2_865 139.46(3) ? O7 Ba1 Ba1 2_666 2_865 140.78(4) ? O10 Ba1 Ba1 . 2_865 68.76(4) ? O8 Ba1 Ba1 1_664 2_865 106.97(3) ? O9 Ba1 Ba1 . 2_865 73.32(4) ? O2 Ba1 Ba1 1_655 2_865 35.34(3) ? O2 Ba1 Ba1 2_765 2_865 34.91(3) ? O3 Ba1 Ba1 1_655 2_865 101.46(3) ? O1 Ba1 Ba1 2_765 2_865 72.78(3) ? C1 Ba1 Ba1 2_765 2_865 52.61(3) ? Ba1 Ba1 Ba1 2_765 2_865 105.078(5) ? O1 C1 O2 . . 124.58(19) ? O1 C1 C2 . . 117.66(18) ? O2 C1 C2 . . 117.76(17) ? O1 C1 Ba1 . 2_765 63.14(11) ? O2 C1 Ba1 . 2_765 61.47(10) ? C2 C1 Ba1 . 2_765 177.15(14) ? N1 C2 C1 . . 111.62(17) ? N1 C2 H2A . . 109.3 ? C1 C2 H2A . . 109.3 ? N1 C2 H2B . . 109.3 ? C1 C2 H2B . . 109.3 ? H2A C2 H2B . . 108.0 ? O3 C3 N1 . . 125.5(2) ? O3 C3 C6 . . 128.1(2) ? N1 C3 C6 . . 106.38(18) ? O4 C4 N1 . . 124.9(2) ? O4 C4 C5 . . 128.7(2) ? N1 C4 C5 . . 106.48(17) ? C10 C5 C6 . . 123.0(2) ? C10 C5 C4 . . 129.14(19) ? C6 C5 C4 . . 107.84(18) ? C7 C6 C5 . . 122.5(2) ? C7 C6 C3 . . 129.7(2) ? C5 C6 C3 . . 107.85(18) ? C8 C7 C6 . . 114.6(2) ? C8 C7 H7 . . 122.7 ? C6 C7 H7 . . 122.7 ? C7 C8 C9 . . 123.2(2) ? C7 C8 C12 . . 129.4(2) ? C9 C8 C12 . . 107.4(2) ? C10 C9 C8 . . 122.2(2) ? C10 C9 C11 . . 129.5(2) ? C8 C9 C11 . . 108.27(19) ? C5 C10 C9 . . 114.52(19) ? C5 C10 H10 . . 122.7 ? C9 C10 H10 . . 122.7 ? O5 C11 N2 . . 125.6(2) ? O5 C11 C9 . . 128.3(2) ? N2 C11 C9 . . 106.08(18) ? O6 C12 N2 . . 124.6(2) ? O6 C12 C8 . . 129.1(2) ? N2 C12 C8 . . 106.30(19) ? N2 C13 C14 . . 113.89(18) ? N2 C13 H13A . . 108.8 ? C14 C13 H13A . . 108.8 ? N2 C13 H13B . . 108.8 ? C14 C13 H13B . . 108.8 ? H13A C13 H13B . . 107.7 ? O7 C14 O8 . . 127.3(2) ? O7 C14 C13 . . 118.69(19) ? O8 C14 C13 . . 113.99(19) ? C4 N1 C3 . . 111.37(18) ? C4 N1 C2 . . 123.15(18) ? C3 N1 C2 . . 125.39(18) ? C11 N2 C12 . . 111.89(19) ? C11 N2 C13 . . 124.2(2) ? C12 N2 C13 . . 123.8(2) ? C1 O1 Ba1 . . 152.17(14) ? C1 O1 Ba1 . 2_765 94.31(12) ? Ba1 O1 Ba1 . 2_765 111.25(5) ? C1 O2 Ba1 . 1_455 127.21(13) ? C1 O2 Ba1 . 2_765 95.98(11) ? Ba1 O2 Ba1 1_455 2_765 109.75(5) ? C3 O3 Ba1 . 1_455 137.29(15) ? C14 O7 Ba1 . 2_666 133.74(15) ? C14 O8 Ba1 . 1_446 125.39(14) ? Ba1 O9 H9A . . 111.3 ? Ba1 O9 H9B . . 110.8 ? H9A O9 H9B . . 102.9 ? Ba1 O10 H10A . . 109.9 ? Ba1 O10 H10B . . 112.6 ? H10A O10 H10B . . 105.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ba1 O1 . 2.7191(14) y Ba1 O7 2_666 2.7283(16) y Ba1 O10 . 2.7858(18) y Ba1 O8 1_664 2.7952(16) y Ba1 O9 . 2.8316(19) y Ba1 O2 1_655 2.8354(14) y Ba1 O2 2_765 2.8661(14) y Ba1 O3 1_655 2.8712(17) y Ba1 O1 2_765 2.9026(16) y Ba1 C1 2_765 3.244(2) ? Ba1 Ba1 2_765 4.6412(2) ? Ba1 Ba1 2_865 4.6633(2) ? C1 O1 . 1.248(2) ? C1 O2 . 1.251(2) ? C1 C2 . 1.532(3) ? C2 N1 . 1.455(3) ? C2 H2A . 0.9700 ? C2 H2B . 0.9700 ? C3 O3 . 1.209(3) ? C3 N1 . 1.398(3) ? C3 C6 . 1.490(3) ? C4 O4 . 1.202(3) ? C4 N1 . 1.392(3) ? C4 C5 . 1.492(3) ? C5 C10 . 1.384(3) ? C5 C6 . 1.390(3) ? C6 C7 . 1.384(3) ? C7 C8 . 1.380(3) ? C7 H7 . 0.9300 ? C8 C9 . 1.391(3) ? C8 C12 . 1.492(3) ? C9 C10 . 1.388(3) ? C9 C11 . 1.488(3) ? C10 H10 . 0.9300 ? C11 O5 . 1.203(3) ? C11 N2 . 1.388(3) ? C12 O6 . 1.202(3) ? C12 N2 . 1.392(3) ? C13 N2 . 1.448(3) ? C13 C14 . 1.525(3) ? C13 H13A . 0.9700 ? C13 H13B . 0.9700 ? C14 O7 . 1.233(3) ? C14 O8 . 1.268(3) ? O9 H9A . 0.8934 ? O9 H9B . 0.8928 ? O10 H10A . 0.8593 ? O10 H10B . 0.8993 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O9 H9A O5 2_756 0.89 2.13 2.877(2) 141.1 yes O9 H9B O8 2_656 0.89 1.90 2.776(2) 167.7 yes O10 H10A O9 2_865 0.86 2.18 2.994(3) 157.4 yes O10 H10B O8 2_666 0.90 2.22 2.886(3) 130.3 yes C7 H7 O4 1_455 0.93 2.30 3.216(3) 169.5 yes C10 H10 O6 1_655 0.93 2.31 3.226(3) 168.4 yes C13 H13A O2 2_656 0.97 2.50 3.363(3) 147.6 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1 C1 C2 N1 . . . . -132.0(2) ? O2 C1 C2 N1 . . . . 48.7(3) y O4 C4 C5 C10 . . . . -1.6(4) ? N1 C4 C5 C10 . . . . 178.5(2) ? O4 C4 C5 C6 . . . . -179.8(2) ? N1 C4 C5 C6 . . . . 0.3(2) ? C10 C5 C6 C7 . . . . 1.3(3) ? C4 C5 C6 C7 . . . . 179.6(2) ? C10 C5 C6 C3 . . . . -177.0(2) ? C4 C5 C6 C3 . . . . 1.3(2) ? O3 C3 C6 C7 . . . . -1.5(4) ? N1 C3 C6 C7 . . . . 179.4(2) ? O3 C3 C6 C5 . . . . 176.6(2) ? N1 C3 C6 C5 . . . . -2.4(2) ? C5 C6 C7 C8 . . . . 0.1(3) ? C3 C6 C7 C8 . . . . 178.0(2) ? C6 C7 C8 C9 . . . . -1.1(3) ? C6 C7 C8 C12 . . . . -179.2(2) ? C7 C8 C9 C10 . . . . 1.0(4) ? C12 C8 C9 C10 . . . . 179.4(2) ? C7 C8 C9 C11 . . . . -177.0(2) ? C12 C8 C9 C11 . . . . 1.4(2) ? C6 C5 C10 C9 . . . . -1.5(3) ? C4 C5 C10 C9 . . . . -179.4(2) ? C8 C9 C10 C5 . . . . 0.4(3) ? C11 C9 C10 C5 . . . . 177.9(2) ? C10 C9 C11 O5 . . . . 0.6(4) ? C8 C9 C11 O5 . . . . 178.4(2) ? C10 C9 C11 N2 . . . . -177.7(2) ? C8 C9 C11 N2 . . . . 0.1(2) ? C7 C8 C12 O6 . . . . -3.0(5) ? C9 C8 C12 O6 . . . . 178.7(3) ? C7 C8 C12 N2 . . . . 175.9(2) ? C9 C8 C12 N2 . . . . -2.4(3) ? N2 C13 C14 O7 . . . . -14.2(3) y N2 C13 C14 O8 . . . . 168.1(2) ? O4 C4 N1 C3 . . . . 178.1(2) ? C5 C4 N1 C3 . . . . -1.9(2) ? O4 C4 N1 C2 . . . . 1.6(3) ? C5 C4 N1 C2 . . . . -178.51(18) ? O3 C3 N1 C4 . . . . -176.4(2) ? C6 C3 N1 C4 . . . . 2.7(2) ? O3 C3 N1 C2 . . . . 0.1(4) ? C6 C3 N1 C2 . . . . 179.19(19) ? C1 C2 N1 C4 . . . . 93.1(2) y C1 C2 N1 C3 . . . . -83.0(3) ? O5 C11 N2 C12 . . . . 180.0(2) ? C9 C11 N2 C12 . . . . -1.7(2) ? O5 C11 N2 C13 . . . . 3.4(4) ? C9 C11 N2 C13 . . . . -178.24(19) ? O6 C12 N2 C11 . . . . -178.5(3) ? C8 C12 N2 C11 . . . . 2.5(3) ? O6 C12 N2 C13 . . . . -1.9(4) ? C8 C12 N2 C13 . . . . 179.10(19) ? C14 C13 N2 C11 . . . . 90.4(3) y C14 C13 N2 C12 . . . . -85.8(3) ? O2 C1 O1 Ba1 . . . . -154.9(2) ? C2 C1 O1 Ba1 . . . . 25.9(4) ? Ba1 C1 O1 Ba1 2_765 . . . -157.1(3) ? O2 C1 O1 Ba1 . . . 2_765 2.3(2) ? C2 C1 O1 Ba1 . . . 2_765 -176.93(16) ? O1 C1 O2 Ba1 . . . 1_455 -122.69(19) ? C2 C1 O2 Ba1 . . . 1_455 56.5(2) ? Ba1 C1 O2 Ba1 2_765 . . 1_455 -120.40(14) ? O1 C1 O2 Ba1 . . . 2_765 -2.3(2) ? C2 C1 O2 Ba1 . . . 2_765 176.89(16) ? N1 C3 O3 Ba1 . . . 1_455 49.3(4) ? C6 C3 O3 Ba1 . . . 1_455 -129.6(2) ? O8 C14 O7 Ba1 . . . 2_666 -30.9(4) ? C13 C14 O7 Ba1 . . . 2_666 151.66(17) ? O7 C14 O8 Ba1 . . . 1_446 -89.8(3) ? C13 C14 O8 Ba1 . . . 1_446 87.7(2) ? _cod_database_fobs_code 2312596