#------------------------------------------------------------------------------
#$Date: 2025-01-01 04:27:36 +0100 (Wed, 01 Jan 2025) $
#$Revision: 297027 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023339.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_2023339
loop_
_publ_author_name
'Zhao, Xin-Yi'
'Yu, Hai-Yan'
'Zhang, Hong-Tao'
_publ_section_title
;
A twofold interpenetrated three-dimensional barium(II) metal--organic
framework constructed from
2,2′-[terephthaloylbis(azanediyl)]diacetate: synthesis, structure,
dihydrogen bonding and spectroscopic properties
;
_journal_coeditor_code VX3009
_journal_issue 1
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first 43
_journal_page_last 53
_journal_paper_doi 10.1107/S205322962401235X
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '[Ba (C12 H10 N2 O6) (H2 O)3], 2H2 O'
_chemical_formula_moiety 'C12 H16 Ba N2 O9, 2(H2 O)'
_chemical_formula_sum 'C12 H20 Ba N2 O11'
_chemical_formula_weight 505.64
_chemical_name_systematic
'Poly[[\m-aqua-diaqua{\m~4~-2,2'-[terephthaloylbis(azanediyl)]diacetato}barium(II)] dihydrate]'
_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 101.781(7)
_cell_angle_beta 91.365(7)
_cell_angle_gamma 92.345(7)
_cell_formula_units_Z 2
_cell_length_a 6.813(4)
_cell_length_b 8.058(4)
_cell_length_c 16.011(9)
_cell_measurement_reflns_used 3888
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 23.95
_cell_measurement_theta_min 2.60
_cell_volume 859.3(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0637
_diffrn_reflns_av_unetI/netI 0.0815
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 13468
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.564
_diffrn_reflns_theta_min 1.300
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 2.373
_exptl_absorpt_correction_T_max 0.9110
_exptl_absorpt_correction_T_min 0.7973
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.954
_exptl_crystal_description block
_exptl_crystal_F_000 500
_exptl_crystal_size_max 0.100
_exptl_crystal_size_mid 0.065
_exptl_crystal_size_min 0.040
_refine_diff_density_max 0.739
_refine_diff_density_min -0.921
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.964
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 238
_refine_ls_number_reflns 3929
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.964
_refine_ls_R_factor_all 0.0693
_refine_ls_R_factor_gt 0.0426
_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^)+(0.0305P)^2^+0.8958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0722
_refine_ls_wR_factor_ref 0.0820
_reflns_number_gt 2994
_reflns_number_total 3929
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vx3009sup1.cif
_cod_data_source_block I
_cod_database_code 2023339
_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 0.797
_shelx_estimated_absorpt_t_max 0.911
_shelx_hkl_file
;
1 0 0 367.47 14.26
1 0 0 357.83 11.36
1 0 0 353.57 12.27
1 0 0 343.73 15.63
-1 0 0 324.68 13.88
-1 0 0 360.99 11.36
-1 0 0 354.87 12.70
-2 0 0 1445.84 45.78
2 0 0 1415.73 38.17
2 0 0 1410.58 41.04
-2 0 0 1441.80 42.49
2 0 0 1471.20 47.63
2 0 0 1325.91 44.75
3 0 0 754.63 33.86
3 0 0 768.86 26.15
-3 0 0 767.32 30.09
-3 0 0 729.38 33.95
3 0 0 830.15 36.77
-3 0 0 743.67 33.89
3 0 0 749.98 27.72
4 0 0 697.63 27.89
-4 0 0 660.98 30.97
-4 0 0 651.99 35.76
4 0 0 663.00 36.98
-4 0 0 644.01 35.51
4 0 0 640.85 25.90
4 0 0 635.85 35.30
-5 0 0 320.15 25.05
-5 0 0 310.56 29.06
5 0 0 289.02 32.41
-6 0 0 257.50 32.98
6 0 0 185.58 31.95
-7 0 0 -4.38 17.39
7 0 0 -31.42 16.23
7 0 0 6.51 20.35
-8 0 0 50.16 23.41
8 0 0 46.28 26.25
-8 1 0 84.87 26.79
8 -1 0 59.22 27.94
7 -1 0 237.43 35.83
7 -1 0 227.97 37.57
-7 1 0 249.67 36.14
-6 1 0 150.32 23.87
6 -1 0 121.27 26.80
-6 1 0 71.76 21.89
6 -1 0 122.19 26.23
5 -1 0 20.84 16.62
-5 1 0 11.47 12.63
-5 1 0 -10.07 11.95
4 -1 0 112.22 11.74
-4 1 0 100.29 14.62
-4 1 0 71.64 13.98
-4 1 0 94.08 17.15
-4 1 0 89.39 16.27
4 -1 0 77.29 17.92
4 -1 0 105.72 17.17
-3 1 0 309.75 22.18
-3 1 0 374.55 21.87
3 -1 0 358.78 23.46
3 -1 0 377.97 23.26
-3 1 0 350.77 23.08
-3 1 0 405.68 20.90
3 -1 0 365.45 16.04
-2 1 0 2905.80 81.94
-2 1 0 3087.49 82.05
-2 1 0 3025.66 82.31
2 -1 0 3013.60 82.49
2 -1 0 3008.87 82.13
2 -1 0 2879.59 73.10
-2 1 0 3021.21 81.16
1 -1 0 181.49 11.34
1 -1 0 204.69 10.64
-1 1 0 196.84 11.64
1 -1 0 202.45 12.47
0 -1 0 -0.95 1.75
0 -1 0 -0.85 2.79
0 1 0 -5.03 3.81
0 1 0 -2.06 1.70
0 1 0 0.21 2.70
0 -1 0 -2.90 2.81
1 1 0 38.33 6.98
1 1 0 44.30 8.82
-1 -1 0 41.60 5.94
1 1 0 48.49 7.90
-2 -1 0 2500.83 67.49
2 1 0 2486.86 71.95
2 1 0 2600.89 74.62
-2 -1 0 2477.94 71.69
2 1 0 2484.53 69.71
3 1 0 849.29 37.20
3 1 0 818.34 31.86
-3 -1 0 850.93 31.61
3 1 0 896.27 39.81
-3 -1 0 835.07 37.40
-4 -1 0 161.79 21.41
4 1 0 168.00 23.87
4 1 0 176.80 20.69
-4 -1 0 169.87 17.66
4 1 0 165.42 16.37
5 1 0 11.77 17.07
-5 -1 0 -0.63 13.76
-5 -1 0 11.46 10.94
6 1 0 125.25 28.24
-6 -1 0 118.88 23.89
7 1 0 155.21 32.32
-7 -1 0 124.60 26.52
7 1 0 63.25 26.48
-8 -1 0 50.61 24.27
8 1 0 112.60 33.10
-8 2 0 11.81 21.07
8 -2 0 7.00 23.57
-7 2 0 -0.48 16.84
7 -2 0 -4.12 20.35
7 -2 0 -12.58 18.24
6 -2 0 21.23 19.24
6 -2 0 9.21 18.13
-6 2 0 17.30 16.09
5 -2 0 482.61 38.34
-5 2 0 546.33 37.24
5 -2 0 580.28 38.31
4 -2 0 540.74 34.77
-4 2 0 654.24 35.06
4 -2 0 573.98 23.95
4 -2 0 544.65 32.76
4 -2 0 517.12 32.46
-4 2 0 542.52 30.27
-4 2 0 571.15 33.65
3 -2 0 584.01 23.33
-3 2 0 548.00 28.97
-3 2 0 552.76 30.13
3 -2 0 582.55 28.88
3 -2 0 564.91 29.76
-3 2 0 542.15 29.33
3 -2 0 604.89 30.96
2 -2 0 440.22 21.25
-2 2 0 468.83 23.40
-2 2 0 446.05 23.10
2 -2 0 476.40 22.77
2 -2 0 493.96 25.39
2 -2 0 453.68 23.72
1 -2 0 1450.75 45.49
1 -2 0 1502.20 40.35
1 -2 0 1461.96 47.39
1 -2 0 1547.69 43.07
-1 2 0 1524.94 50.31
-1 2 0 1436.93 45.51
0 -2 0 436.57 21.39
0 2 0 418.09 20.23
0 -2 0 436.68 20.92
0 2 0 427.30 15.39
0 2 0 424.15 23.64
0 2 0 451.71 16.72
-1 -2 0 801.60 29.04
-1 -2 0 812.27 31.15
1 2 0 793.76 32.71
1 2 0 819.57 31.05
-1 -2 0 791.07 31.10
2 2 0 1088.02 41.78
-2 -2 0 1160.60 38.28
2 2 0 1172.27 44.12
-2 -2 0 1184.94 42.56
2 2 0 1156.83 41.55
-3 -2 0 207.27 15.85
3 2 0 186.79 17.59
3 2 0 204.11 24.57
-3 -2 0 212.09 21.64
4 2 0 732.80 39.95
-4 -2 0 763.77 32.49
4 2 0 719.42 33.74
4 2 0 631.72 41.41
-4 -2 0 716.52 40.10
5 2 0 611.77 45.08
-5 -2 0 716.80 43.30
6 2 0 27.07 22.25
-6 -2 0 52.29 20.58
7 2 0 9.01 23.41
-7 -2 0 21.15 20.02
8 2 0 -7.70 24.94
-8 -2 0 -4.15 18.33
-8 3 0 17.35 21.38
8 -3 0 98.54 30.34
7 -3 0 215.21 34.06
-7 3 0 182.65 32.15
7 -3 0 216.80 35.88
-6 3 0 219.38 31.49
6 -3 0 320.65 32.35
6 -3 0 200.44 31.07
6 -3 0 304.24 32.04
-5 3 0 87.37 20.71
5 -3 0 115.56 21.81
5 -3 0 95.65 21.59
5 -3 0 89.68 20.29
4 -3 0 71.38 16.27
-4 3 0 61.64 16.25
4 -3 0 65.94 12.85
4 -3 0 63.24 16.67
4 -3 0 83.27 17.97
-4 3 0 97.23 19.50
3 -3 0 867.64 39.65
3 -3 0 838.24 37.47
3 -3 0 872.33 35.19
3 -3 0 841.82 40.33
-3 3 0 816.53 38.14
-3 3 0 870.08 39.62
2 -3 0 1897.21 53.42
2 -3 0 1777.45 61.93
2 -3 0 1866.18 56.99
2 -3 0 1841.33 60.76
-2 3 0 1763.34 63.33
-2 3 0 1881.93 60.53
-2 3 0 1861.86 59.82
1 -3 0 1325.88 36.94
-1 3 0 1339.29 51.29
1 -3 0 1328.09 47.82
1 -3 0 1344.60 46.55
1 -3 0 1369.63 39.38
-1 3 0 1368.46 45.58
-1 3 0 1410.65 47.02
0 -3 0 76.05 12.19
0 3 0 59.49 14.09
0 3 0 65.67 7.48
0 -3 0 53.09 11.40
0 3 0 70.31 11.02
0 3 0 71.64 8.34
0 3 0 51.32 10.61
-1 -3 0 622.10 28.36
1 3 0 612.03 29.42
-1 -3 0 585.79 28.96
-1 -3 0 637.96 29.76
1 3 0 641.34 32.26
1 3 0 630.04 27.24
1 3 0 664.18 29.29
-2 -3 0 1616.42 52.29
2 3 0 1564.44 55.31
2 3 0 1560.67 57.92
-2 -3 0 1514.01 55.14
2 3 0 1591.25 56.31
3 3 0 1301.63 51.34
3 3 0 1312.47 54.78
-3 -3 0 1264.25 52.93
-3 -3 0 1353.73 47.36
-4 -3 0 125.82 22.10
-4 -3 0 147.75 17.57
4 3 0 96.78 21.88
4 3 0 112.84 18.92
4 3 0 109.03 19.51
-5 -3 0 -4.76 15.47
5 3 0 15.86 21.25
6 3 0 108.91 27.77
-6 -3 0 138.29 27.34
-7 -3 0 160.16 31.21
7 3 0 167.72 33.87
-8 -3 0 50.45 23.47
8 3 0 92.99 33.92
-8 4 0 18.18 22.62
7 -4 0 13.57 19.62
-7 4 0 -6.74 15.98
6 -4 0 20.57 17.76
-6 4 0 37.02 19.24
6 -4 0 40.30 19.67
-5 4 0 336.29 32.45
5 -4 0 366.04 34.10
5 -4 0 381.32 31.92
5 -4 0 406.03 33.01
-4 4 0 560.79 36.06
4 -4 0 499.36 32.88
4 -4 0 492.20 29.82
4 -4 0 452.17 35.24
-4 4 0 498.51 35.35
4 -4 0 555.51 31.54
-3 4 0 181.97 20.84
3 -4 0 136.32 16.80
3 -4 0 179.89 23.02
3 -4 0 144.30 15.83
-3 4 0 140.95 23.98
2 -4 0 110.75 17.85
-2 4 0 95.24 15.66
2 -4 0 77.88 10.76
-2 4 0 83.32 19.04
2 -4 0 94.76 15.58
-2 4 0 118.77 17.22
2 -4 0 98.88 10.84
1 -4 0 257.54 22.89
-1 4 0 281.46 27.13
1 -4 0 313.43 12.78
-1 4 0 297.81 21.60
1 -4 0 298.42 22.79
1 -4 0 323.12 13.87
-1 4 0 292.16 22.44
0 -4 0 850.17 39.82
0 4 0 881.17 37.89
0 -4 0 900.69 40.09
0 4 0 903.70 29.61
0 4 0 886.32 39.37
0 -4 0 926.14 39.03
0 4 0 883.60 43.89
0 4 0 989.56 29.35
-1 -4 0 520.36 29.49
-1 -4 0 534.00 30.71
1 4 0 544.60 26.98
1 4 0 570.16 31.50
1 4 0 518.48 29.10
-1 -4 0 523.55 30.13
1 4 0 580.68 34.62
2 4 0 66.94 15.79
-2 -4 0 52.04 13.85
-2 -4 0 41.75 11.78
2 4 0 63.08 15.12
-2 -4 0 58.13 15.02
2 4 0 64.65 17.87
-3 -4 0 26.86 14.95
-3 -4 0 36.80 12.80
3 4 0 8.02 15.16
3 4 0 24.77 13.29
3 4 0 19.25 13.98
-4 -4 0 113.69 23.20
4 4 0 103.36 24.88
4 4 0 148.53 23.13
-5 -4 0 433.55 37.67
5 4 0 345.71 38.39
6 4 0 123.34 30.50
-6 -4 0 145.14 29.69
-7 -4 0 24.35 20.42
7 4 0 -19.78 21.83
7 -5 0 109.86 28.28
-7 5 0 200.82 33.03
-6 5 0 126.48 27.41
6 -5 0 104.94 25.88
5 -5 0 12.92 17.14
-5 5 0 21.51 16.44
-4 5 0 40.08 23.39
-4 5 0 18.85 15.20
4 -5 0 49.12 18.77
-3 5 0 212.95 24.48
3 -5 0 265.63 29.37
-3 5 0 235.48 32.07
2 -5 0 545.51 35.75
-2 5 0 480.06 37.81
-2 5 0 542.41 32.50
-1 5 0 502.70 32.30
-1 5 0 545.53 31.86
1 -5 0 537.43 33.99
-1 5 0 510.92 36.69
0 5 0 304.39 26.02
0 -5 0 317.17 27.58
0 -5 0 234.85 24.09
0 5 0 301.63 29.90
0 -5 0 342.54 26.60
0 5 0 286.82 23.94
1 5 0 301.14 30.66
1 5 0 299.70 22.16
1 5 0 314.99 28.39
-1 -5 0 334.04 26.57
1 5 0 329.00 25.74
-1 -5 0 333.74 26.90
-2 -5 0 715.33 40.60
-2 -5 0 703.89 37.68
2 5 0 686.65 37.04
2 5 0 682.22 42.58
-3 -5 0 603.08 40.42
3 5 0 635.96 42.51
-3 -5 0 720.60 37.84
4 5 0 138.13 27.82
-4 -5 0 188.00 28.79
4 5 0 151.05 26.44
-5 -5 0 -13.37 14.80
5 5 0 18.09 21.14
-6 -5 0 26.31 20.46
6 5 0 33.15 23.92
7 5 0 88.96 32.67
-7 -5 0 69.18 26.24
-7 6 0 10.35 21.13
7 -6 0 49.61 25.90
-6 6 0 28.40 20.64
6 -6 0 24.90 20.67
5 -6 0 305.39 36.18
-5 6 0 352.79 34.56
-4 6 0 220.32 33.08
-4 6 0 203.31 29.00
4 -6 0 241.53 32.58
-3 6 0 164.75 25.02
-3 6 0 116.28 27.89
3 -6 0 130.91 24.72
2 -6 0 -18.38 12.56
-2 6 0 -4.62 12.16
-2 6 0 -16.34 18.32
-1 6 0 185.07 30.43
-1 6 0 227.83 25.19
1 -6 0 250.50 28.41
0 -6 0 702.53 41.60
0 6 0 715.96 40.33
0 6 0 687.29 45.85
0 -6 0 738.52 42.01
1 6 0 539.24 36.13
-1 -6 0 579.23 37.77
-1 -6 0 514.25 36.34
1 6 0 531.70 42.22
-2 -6 0 95.97 22.70
2 6 0 144.73 28.02
-2 -6 0 94.56 20.25
-3 -6 0 35.49 16.46
3 6 0 14.21 18.51
-3 -6 0 13.45 16.80
4 6 0 84.50 23.94
4 6 0 117.39 26.37
-4 -6 0 84.17 23.62
-5 -6 0 179.27 31.87
5 6 0 245.72 36.13
-6 -6 0 47.65 23.43
6 6 0 96.49 30.84
-6 7 0 69.52 25.02
6 -7 0 131.46 30.44
-5 7 0 39.90 19.77
5 -7 0 17.18 20.76
-4 7 0 2.06 15.26
4 -7 0 9.53 17.37
-4 7 0 -0.15 23.97
-3 7 0 261.96 30.38
-3 7 0 286.57 39.67
3 -7 0 212.40 32.85
-2 7 0 426.27 34.69
-2 7 0 367.70 39.70
2 -7 0 372.51 37.09
1 -7 0 140.19 26.42
-1 7 0 151.99 24.98
-1 7 0 113.19 26.98
0 -7 0 -12.28 14.22
0 7 0 29.34 23.35
0 -7 0 7.38 15.04
0 7 0 -7.35 12.41
1 7 0 10.60 15.28
-1 -7 0 -6.03 14.55
1 7 0 -36.78 16.56
-1 -7 0 9.06 15.85
-2 -7 0 106.89 23.68
2 7 0 75.71 24.71
-2 -7 0 109.47 22.78
-3 -7 0 346.23 36.15
3 7 0 305.34 37.90
4 7 0 83.99 26.78
-4 -7 0 141.95 28.91
-5 -7 0 44.60 22.82
-6 -7 0 33.11 24.42
5 -8 0 91.27 28.27
-4 8 0 204.37 31.85
4 -8 0 244.21 37.26
-4 8 0 162.06 35.68
3 -8 0 79.68 25.20
-3 8 0 68.66 28.08
-3 8 0 97.91 24.86
-2 8 0 -44.34 16.95
-2 8 0 29.82 18.30
2 -8 0 -15.75 15.66
-1 8 0 97.27 29.52
-1 8 0 116.76 24.65
1 -8 0 82.54 24.37
1 -8 0 147.54 28.34
0 -8 0 244.41 33.41
0 -8 0 249.67 32.18
0 8 0 204.18 35.49
0 8 0 243.15 31.93
1 8 0 233.19 32.72
-1 -8 0 218.30 31.91
-1 -8 0 223.73 33.04
1 8 0 190.63 35.00
-2 -8 0 125.21 26.37
-2 -8 0 120.76 27.02
2 8 0 96.81 30.45
3 8 0 -8.38 20.55
-3 -8 0 24.82 20.16
4 8 0 16.83 24.07
-4 -8 0 57.00 24.59
-5 -8 0 75.94 27.59
4 -9 0 2.94 21.51
-4 9 0 -15.59 24.71
-3 9 0 55.47 29.07
3 -9 0 69.32 27.75
-2 9 0 209.38 38.68
2 -9 0 137.58 31.13
-1 9 0 106.79 31.10
1 -9 0 170.11 31.52
0 9 0 36.31 21.24
0 -9 0 -1.44 19.17
0 9 0 20.43 25.19
0 -9 0 33.38 21.05
1 9 0 43.37 27.41
-1 -9 0 14.02 20.24
-1 -9 0 14.81 19.58
2 9 0 65.03 31.55
-2 -9 0 97.27 26.82
-3 -9 0 138.98 31.53
3 9 0 106.49 33.08
2 -10 0 0.50 22.45
-2 10 0 1.06 27.49
1 -10 0 1.56 21.45
-1 10 0 10.60 27.16
0 10 0 96.18 34.37
0 -10 0 94.03 30.21
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-2 2 -19 154.67 31.74
-2 2 -19 180.83 36.23
-3 2 -19 54.38 30.62
-3 2 -19 32.74 23.97
3 1 -19 -29.17 20.88
-3 -1 19 43.68 29.25
-2 -1 19 85.10 33.23
2 1 -19 30.97 22.61
1 1 -19 133.32 33.40
-1 -1 19 179.53 38.07
1 1 -19 133.15 30.52
0 1 -19 124.73 30.00
0 1 -19 125.28 31.48
0 -1 19 147.06 36.50
-1 1 -19 25.93 21.19
-1 1 -19 35.47 26.80
-2 1 -19 1.55 25.37
-2 1 -19 12.68 19.14
-3 1 -19 38.50 22.70
-3 1 -19 31.50 29.09
-3 0 19 105.13 36.58
3 0 -19 99.34 33.09
2 0 -19 177.02 36.52
-2 0 19 146.28 39.09
-1 0 19 -7.22 25.61
1 0 -19 38.64 23.90
0 0 19 41.72 29.70
0 0 -19 18.73 23.66
0 0 -19 70.51 26.79
-1 0 -19 161.70 31.92
-1 0 -19 129.23 34.12
-2 0 -19 141.07 32.30
-2 0 -19 109.77 34.56
2 -1 -19 12.51 23.81
-2 1 19 -32.99 27.93
-1 1 19 168.03 39.95
1 -1 -19 141.69 34.22
0 1 19 279.69 47.06
0 -1 -19 202.61 40.40
0 -1 -19 214.93 35.23
-1 -1 -19 25.97 21.08
-1 -1 -19 32.27 25.71
-2 -1 -19 -0.54 19.95
-2 -1 -19 4.59 25.72
-1 2 19 43.28 34.49
1 -2 -19 13.04 24.78
0 -2 -19 4.07 24.86
0 -2 -19 -14.18 17.65
1 4 -20 -10.16 22.93
1 4 -20 3.52 22.32
0 4 -20 20.29 23.27
-1 4 -20 186.67 38.40
2 3 -20 36.33 28.81
2 3 -20 9.83 25.26
1 3 -20 187.85 36.99
1 3 -20 158.32 37.88
0 3 -20 199.64 37.60
-1 3 -20 29.90 26.82
-2 3 -20 -14.55 24.16
-2 3 -20 27.05 20.88
2 2 -20 3.71 22.83
1 2 -20 7.28 22.75
-1 -2 20 27.64 28.70
0 2 -20 4.28 18.78
-1 2 -20 38.34 27.32
-2 2 -20 289.22 45.49
-2 2 -20 227.49 38.95
2 1 -20 74.16 30.24
-2 -1 20 115.65 37.07
1 1 -20 165.54 37.25
-1 -1 20 108.28 37.33
0 1 -20 124.14 33.99
-1 1 -20 24.59 25.90
-1 1 -20 43.52 22.97
-2 1 -20 -13.09 18.06
-2 1 -20 5.73 26.26
2 0 -20 125.13 35.62
-2 0 20 123.61 39.81
-1 0 20 -16.21 29.69
1 0 -20 60.81 28.47
0 0 -20 23.72 26.45
-1 0 -20 117.81 30.87
-1 0 -20 195.27 39.29
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 12712
_shelx_res_file
;
TITL BaTPBA P-1
BaTPBA.res
created by SHELXL-2017/1 at 15:08:52 on 08-Sep-2024
CELL 0.71073 6.813 8.058 16.011 101.781 91.365 92.345
ZERR 2 0.004 0.004 0.009 0.007 0.007 0.007
LATT 1
SFAC C Ba N O H
UNIT 24 2 4 22 40
REM HTAB C5 O3
L.S. 17
ACTA
BOND $H
FMAP 2
PLAN 20
EQIV $1 2-X,1-Y,1-Z
EQIV $2 1-X,2-Y,1-Z
EQIV $3 -1+X,-1+Y,+Z
EQIV $4 +X,-1+Y,+Z
EQIV $5 1+X,1+Y,+Z
EQIV $6 1+X,+Y,+Z
EQIV $7 1-X,1-Y,-Z
EQIV $8 1-X,2-Y,2-Z
EQIV $9 1-X,1-Y,1-Z
eqiv $10 2-x,2-y,1-z
EQIV $11 x,1+y,z
SIZE 0.04 0.065 0.1
HTAB C6 O10_$9
HTAB O11 O4_$3
HTAB O11 O2_$9
HTAB O10 O3_$1
HTAB O10 O5
HTAB O8 O1_$9
HTAB O8 O6_$2
HTAB N1 O10_$9
HTAB N2 O11_$11
HTAB O7 O6_$4
HTAB O7 O10
HTAB O9 O11_$5
HTAB O9 O8_$6
HTAB C11 O11_$11
rem MPLA N1 C3 O3
rem MPLA C4 C5 C6 C4_$7 C5_$7 C6_$7
rem MPLA N2 C9 O4
rem MPLA C10 C11 C12 C10_$8 C11_$8 C12_$8
RTAB LIST H2 H11
RTAB LIST H1 H6
rtab list Ba1 Ba1_$1
rtab list Ba1 Ba1_$10
mpla O1 Ba1 O1_$1 Ba1_$1
mpla O9 Ba1 O9_$10 Ba1_$10
CONF
MORE -1
FREE C1 Ba1
TEMP 25
WGHT 0.030500 0.895803
FVAR 0.46016
BA1 2 0.895795 0.756975 0.510082 11.00000 0.02815 0.02399 =
0.02347 0.01010 -0.00086 -0.00023
C1 1 0.751860 0.449966 0.351510 11.00000 0.02747 0.03262 =
0.02056 0.00811 -0.00172 0.00045
C2 1 0.672033 0.307925 0.279525 11.00000 0.03773 0.03484 =
0.02499 0.01508 -0.00159 0.00311
AFIX 23
H2A 5 0.777780 0.233762 0.260410 11.00000 -1.20000
H2B 5 0.571924 0.241545 0.301979 11.00000 -1.20000
AFIX 0
C3 1 0.697936 0.407848 0.145405 11.00000 0.03578 0.03071 =
0.02399 0.00934 -0.00346 0.00246
C4 1 0.589931 0.456336 0.071764 11.00000 0.04069 0.02938 =
0.01695 0.00540 -0.00211 0.00341
C5 1 0.698872 0.529444 0.015777 11.00000 0.02875 0.05147 =
0.03372 0.01741 -0.00370 -0.00058
AFIX 43
H5 5 0.833678 0.549177 0.025724 11.00000 -1.20000
AFIX 0
C6 1 0.388986 0.426471 0.054492 11.00000 0.03512 0.04815 =
0.02690 0.01765 -0.00238 -0.00149
AFIX 43
H6 5 0.313012 0.376112 0.090841 11.00000 -1.20000
AFIX 0
C7 1 0.761088 1.100716 0.660192 11.00000 0.03445 0.06619 =
0.02271 0.01761 0.00068 -0.00197
C8 1 0.685757 1.228351 0.734301 11.00000 0.02976 0.04850 =
0.02992 0.02439 0.00753 0.00695
AFIX 23
H8A 5 0.794098 1.306316 0.758786 11.00000 -1.20000
H8B 5 0.588040 1.293820 0.712171 11.00000 -1.20000
AFIX 0
C9 1 0.706229 1.112393 0.863653 11.00000 0.03771 0.03507 =
0.01940 0.01157 0.00767 0.00355
C10 1 0.594337 1.052664 0.933172 11.00000 0.03461 0.02831 =
0.02720 0.00880 0.01233 0.00719
C11 1 0.393602 1.018779 0.928668 11.00000 0.03282 0.04273 =
0.02782 0.01928 0.00097 0.00343
AFIX 43
H11 5 0.321571 1.031365 0.880459 11.00000 -1.20000
AFIX 0
C12 1 0.298040 0.966471 0.994637 11.00000 0.03411 0.04967 =
0.02750 0.01865 0.00683 0.00198
AFIX 43
H12 5 0.162744 0.944197 0.990850 11.00000 -1.20000
AFIX 0
N1 3 0.588507 0.363493 0.206568 11.00000 0.03011 0.04437 =
0.02624 0.01312 -0.00466 -0.00071
AFIX 43
H1 5 0.462907 0.368314 0.202208 11.00000 -1.20000
AFIX 0
N2 3 0.599326 1.157136 0.802063 11.00000 0.03020 0.04878 =
0.02474 0.01721 0.01083 0.00337
AFIX 43
H2 5 0.473519 1.143338 0.802325 11.00000 -1.20000
AFIX 0
O1 4 0.803304 0.404328 0.420197 11.00000 0.04249 0.03574 =
0.02202 0.01319 -0.00591 0.00211
O2 4 0.765931 0.598021 0.342090 11.00000 0.08117 0.02703 =
0.02716 0.01238 -0.00801 -0.00491
O3 4 0.878198 0.411408 0.148834 11.00000 0.03811 0.06920 =
0.04353 0.03213 -0.00272 0.00131
O4 4 0.887693 1.119831 0.865365 11.00000 0.03232 0.07653 =
0.04054 0.03446 0.01030 0.00652
O5 4 0.778108 0.951037 0.665530 11.00000 0.07555 0.04959 =
0.04067 0.00208 0.01562 -0.00388
O6 4 0.806366 1.163127 0.595790 11.00000 0.03414 0.11804 =
0.03002 0.03764 0.00778 0.00480
O7 4 0.743939 0.542047 0.611749 11.00000 0.08040 0.05387 =
0.04308 0.02125 0.00707 -0.01282
AFIX 3
H7A 5 0.745329 0.593817 0.663029 11.00000 -1.20000
H7B 5 0.809259 0.447836 0.605851 11.00000 -1.20000
AFIX 0
O8 4 0.492780 0.774223 0.510598 11.00000 0.03062 0.06089 =
0.05522 0.03457 0.00047 -0.00165
AFIX 3
H8C 5 0.452320 0.791493 0.462608 11.00000 -1.20000
H8D 5 0.441450 0.681083 0.518648 11.00000 -1.20000
AFIX 0
O9 4 1.204582 1.005183 0.591520 11.00000 0.04980 0.03776 =
0.02759 0.00797 0.00226 0.00853
AFIX 3
H9A 5 1.203702 1.030453 0.643360 11.00000 -1.20000
H9B 5 1.317872 0.945983 0.582080 11.00000 -1.20000
AFIX 6
O10 4 0.823497 0.712533 0.774043 11.00000 0.04596 0.06615 =
0.04928 0.02964 -0.00556 0.00039
H10A 5 0.912235 0.696808 0.809478 11.00000 -1.20000
H10B 5 0.852696 0.810325 0.764459 11.00000 -1.20000
AFIX 0
O11 4 0.187704 0.172243 0.760898 11.00000 0.03471 0.04188 =
0.03946 0.01849 -0.00065 0.00032
AFIX 3
H11A 5 0.218444 0.277073 0.765398 11.00000 -1.20000
H11B 5 0.063544 0.158273 0.762098 11.00000 -1.20000
AFIX 0
HKLF 4
REM BaTPBA P-1
REM R1 = 0.0426 for 2994 Fo > 4sig(Fo) and 0.0693 for all 3929 data
REM 238 parameters refined using 0 restraints
END
WGHT 0.0296 0.0000
REM Highest difference peak 0.739, deepest hole -0.921, 1-sigma level 0.152
Q1 1 0.9710 0.7441 0.4664 11.00000 0.05 0.74
Q2 1 0.8930 0.9147 0.5604 11.00000 0.05 0.73
Q3 1 0.9067 1.3613 0.7631 11.00000 0.05 0.70
Q4 1 1.0388 0.8594 0.5602 11.00000 0.05 0.61
Q5 1 0.8902 0.6054 0.4580 11.00000 0.05 0.60
Q6 1 0.8910 1.0857 0.5484 11.00000 0.05 0.60
Q7 1 0.6478 0.9756 0.6416 11.00000 0.05 0.58
Q8 1 0.2626 0.7571 0.9700 11.00000 0.05 0.57
Q9 1 0.1621 0.4609 0.7587 11.00000 0.05 0.56
Q10 1 0.5676 0.7166 0.4694 11.00000 0.05 0.55
Q11 1 1.2725 0.8378 0.6179 11.00000 0.05 0.55
Q12 1 0.6948 0.7995 0.5065 11.00000 0.05 0.55
Q13 1 0.9314 0.8089 0.5275 11.00000 0.05 0.53
Q14 1 0.9284 0.7867 0.5824 11.00000 0.05 0.51
Q15 1 0.3223 0.7389 0.4634 11.00000 0.05 0.51
Q16 1 0.9557 0.4383 0.2161 11.00000 0.05 0.50
Q17 1 0.6399 0.2600 0.3782 11.00000 0.05 0.50
Q18 1 0.6379 0.0823 0.2939 11.00000 0.05 0.49
Q19 1 0.6076 1.0844 0.8900 11.00000 0.05 0.49
Q20 1 0.8956 0.5018 0.4378 11.00000 0.05 0.49
;
_shelx_res_checksum 4498
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 0.89580(5) 0.75698(4) 0.51008(2) 0.02453(10) Uani d 1 . .
C C1 0.7519(7) 0.4500(6) 0.3515(3) 0.0266(11) Uani d 1 . .
C C2 0.6720(8) 0.3079(6) 0.2795(3) 0.0313(12) Uani d 1 . .
H H2A 0.777780 0.233762 0.260410 0.038 Uiso calc 1 . .
H H2B 0.571924 0.241545 0.301979 0.038 Uiso calc 1 . .
C C3 0.6979(8) 0.4078(6) 0.1454(3) 0.0297(12) Uani d 1 . .
C C4 0.5899(8) 0.4563(6) 0.0718(3) 0.0289(12) Uani d 1 . .
C C5 0.6989(8) 0.5294(7) 0.0158(3) 0.0369(13) Uani d 1 . .
H H5 0.833678 0.549177 0.025724 0.044 Uiso calc 1 . .
C C6 0.3890(8) 0.4265(7) 0.0545(3) 0.0355(13) Uani d 1 . .
H H6 0.313012 0.376112 0.090841 0.043 Uiso calc 1 . .
C C7 0.7611(8) 1.1007(9) 0.6602(3) 0.0400(14) Uani d 1 . .
C C8 0.6858(8) 1.2284(7) 0.7343(3) 0.0335(13) Uani d 1 . .
H H8A 0.794098 1.306316 0.758786 0.040 Uiso calc 1 . .
H H8B 0.588040 1.293820 0.712171 0.040 Uiso calc 1 . .
C C9 0.7062(8) 1.1124(6) 0.8637(3) 0.0297(12) Uani d 1 . .
C C10 0.5943(8) 1.0527(6) 0.9332(3) 0.0293(12) Uani d 1 . .
C C11 0.3936(8) 1.0188(7) 0.9287(3) 0.0327(12) Uani d 1 . .
H H11 0.321571 1.031365 0.880459 0.039 Uiso calc 1 . .
C C12 0.2980(8) 0.9665(7) 0.9946(3) 0.0355(13) Uani d 1 . .
H H12 0.162744 0.944197 0.990850 0.043 Uiso calc 1 . .
N N1 0.5885(6) 0.3635(5) 0.2066(2) 0.0329(10) Uani d 1 . .
H H1 0.462907 0.368314 0.202208 0.039 Uiso calc 1 . .
N N2 0.5993(6) 1.1571(5) 0.8021(2) 0.0330(11) Uani d 1 . .
H H2 0.473519 1.143338 0.802325 0.040 Uiso calc 1 . .
O O1 0.8033(5) 0.4043(4) 0.42020(19) 0.0325(8) Uani d 1 . .
O O2 0.7659(6) 0.5980(4) 0.3421(2) 0.0445(10) Uani d 1 . .
O O3 0.8782(6) 0.4114(5) 0.1488(2) 0.0475(11) Uani d 1 . .
O O4 0.8877(6) 1.1198(5) 0.8654(2) 0.0463(11) Uani d 1 . .
O O5 0.7781(7) 0.9510(6) 0.6655(2) 0.0563(12) Uani d 1 . .
O O6 0.8064(5) 1.1631(6) 0.5958(2) 0.0574(13) Uani d 1 . .
O O7 0.7439(6) 0.5420(5) 0.6117(2) 0.0579(12) Uani d 1 . .
H H7A 0.745329 0.593817 0.663029 0.069 Uiso d 1 . .
H H7B 0.809259 0.447836 0.605851 0.069 Uiso d 1 . .
O O8 0.4928(5) 0.7742(5) 0.5106(2) 0.0458(10) Uani d 1 . .
H H8C 0.452320 0.791493 0.462608 0.055 Uiso d 1 . .
H H8D 0.441450 0.681083 0.518648 0.055 Uiso d 1 . .
O O9 1.2046(5) 1.0052(4) 0.5915(2) 0.0380(9) Uani d 1 . .
H H9A 1.203702 1.030453 0.643360 0.046 Uiso d 1 . .
H H9B 1.317872 0.945983 0.582080 0.046 Uiso d 1 . .
O O10 0.8235(6) 0.7125(6) 0.7740(3) 0.0514(11) Uani d 1 . .
H H10A 0.912235 0.696808 0.809478 0.062 Uiso d 1 . .
H H10B 0.852696 0.810325 0.764459 0.062 Uiso d 1 . .
O O11 0.1877(5) 0.1722(4) 0.7609(2) 0.0373(9) Uani d 1 . .
H H11A 0.218444 0.277073 0.765398 0.045 Uiso d 1 . .
H H11B 0.063544 0.158273 0.762098 0.045 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 0.02815(17) 0.02399(16) 0.02347(15) -0.00023(12) -0.00086(11) 0.01010(11)
C1 0.027(3) 0.033(3) 0.021(2) 0.000(2) -0.002(2) 0.008(2)
C2 0.038(3) 0.035(3) 0.025(3) 0.003(2) -0.002(2) 0.015(2)
C3 0.036(3) 0.031(3) 0.024(3) 0.002(2) -0.003(2) 0.009(2)
C4 0.041(3) 0.029(3) 0.017(2) 0.003(2) -0.002(2) 0.005(2)
C5 0.029(3) 0.051(4) 0.034(3) -0.001(3) -0.004(2) 0.017(3)
C6 0.035(3) 0.048(4) 0.027(3) -0.001(3) -0.002(2) 0.018(3)
C7 0.034(3) 0.066(4) 0.023(3) -0.002(3) 0.001(2) 0.018(3)
C8 0.030(3) 0.048(3) 0.030(3) 0.007(3) 0.008(2) 0.024(3)
C9 0.038(3) 0.035(3) 0.019(2) 0.004(3) 0.008(2) 0.012(2)
C10 0.035(3) 0.028(3) 0.027(3) 0.007(2) 0.012(2) 0.009(2)
C11 0.033(3) 0.043(3) 0.028(3) 0.003(3) 0.001(2) 0.019(2)
C12 0.034(3) 0.050(4) 0.028(3) 0.002(3) 0.007(2) 0.019(3)
N1 0.030(3) 0.044(3) 0.026(2) -0.001(2) -0.0047(19) 0.013(2)
N2 0.030(3) 0.049(3) 0.025(2) 0.003(2) 0.0108(19) 0.017(2)
O1 0.042(2) 0.036(2) 0.0220(17) 0.0021(17) -0.0059(16) 0.0132(16)
O2 0.081(3) 0.027(2) 0.0272(19) -0.005(2) -0.0080(19) 0.0124(17)
O3 0.038(2) 0.069(3) 0.044(2) 0.001(2) -0.0027(19) 0.032(2)
O4 0.032(2) 0.077(3) 0.041(2) 0.007(2) 0.0103(18) 0.034(2)
O5 0.076(3) 0.050(3) 0.041(2) -0.004(2) 0.016(2) 0.002(2)
O6 0.034(2) 0.118(4) 0.030(2) 0.005(2) 0.0078(18) 0.038(2)
O7 0.080(3) 0.054(3) 0.043(2) -0.013(2) 0.007(2) 0.021(2)
O8 0.031(2) 0.061(3) 0.055(2) -0.0017(19) 0.0005(18) 0.035(2)
O9 0.050(2) 0.038(2) 0.0276(19) 0.0085(18) 0.0023(17) 0.0080(16)
O10 0.046(3) 0.066(3) 0.049(3) 0.000(2) -0.006(2) 0.030(2)
O11 0.035(2) 0.042(2) 0.039(2) 0.0003(18) -0.0006(17) 0.0185(18)
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'
Ba Ba -0.3244 2.2819 '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'
H H 0.0000 0.0000 '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
O8 Ba1 O7 . . 71.14(12) ?
O8 Ba1 O1 . 2_766 140.06(10) ?
O7 Ba1 O1 . 2_766 68.93(12) ?
O8 Ba1 O6 . 2_776 135.22(11) ?
O7 Ba1 O6 . 2_776 149.04(13) ?
O1 Ba1 O6 2_766 2_776 83.31(11) ?
O8 Ba1 O5 . . 69.51(12) ?
O7 Ba1 O5 . . 70.38(13) ?
O1 Ba1 O5 2_766 . 96.34(12) ?
O6 Ba1 O5 2_776 . 128.21(13) ?
O8 Ba1 O2 . . 75.22(12) ?
O7 Ba1 O2 . . 104.02(12) ?
O1 Ba1 O2 2_766 . 115.01(11) ?
O6 Ba1 O2 2_776 . 74.93(12) ?
O5 Ba1 O2 . . 144.20(13) ?
O8 Ba1 O9 . 2_776 73.06(10) ?
O7 Ba1 O9 . 2_776 144.18(12) ?
O1 Ba1 O9 2_766 2_776 146.84(10) ?
O6 Ba1 O9 2_776 2_776 64.96(11) ?
O5 Ba1 O9 . 2_776 96.04(12) ?
O2 Ba1 O9 . 2_776 67.37(10) ?
O8 Ba1 O9 . . 130.38(11) ?
O7 Ba1 O9 . . 115.60(11) ?
O1 Ba1 O9 2_766 . 69.42(10) ?
O6 Ba1 O9 2_776 . 63.57(11) ?
O5 Ba1 O9 . . 67.99(11) ?
O2 Ba1 O9 . . 137.69(10) ?
O9 Ba1 O9 2_776 . 87.11(11) ?
O8 Ba1 O1 . . 83.21(11) ?
O7 Ba1 O1 . . 64.91(11) ?
O1 Ba1 O1 2_766 . 80.56(11) ?
O6 Ba1 O1 2_776 . 98.09(12) ?
O5 Ba1 O1 . . 133.14(11) ?
O2 Ba1 O1 . . 44.86(9) ?
O9 Ba1 O1 2_776 . 111.91(10) ?
O9 Ba1 O1 . . 145.94(10) ?
O8 Ba1 Ba1 . 2_776 104.78(8) ?
O7 Ba1 Ba1 . 2_776 148.63(9) ?
O1 Ba1 Ba1 2_766 2_776 108.87(8) ?
O6 Ba1 Ba1 2_776 2_776 53.18(10) ?
O5 Ba1 Ba1 . 2_776 79.01(9) ?
O2 Ba1 Ba1 . 2_776 104.81(7) ?
O9 Ba1 Ba1 2_776 2_776 44.32(8) ?
O9 Ba1 Ba1 . 2_776 42.78(7) ?
O1 Ba1 Ba1 . 2_776 146.45(6) ?
O8 Ba1 Ba1 . 2_766 114.22(8) ?
O7 Ba1 Ba1 . 2_766 59.04(9) ?
O1 Ba1 Ba1 2_766 2_766 41.52(7) ?
O6 Ba1 Ba1 2_776 2_766 91.16(10) ?
O5 Ba1 Ba1 . 2_766 122.00(10) ?
O2 Ba1 Ba1 . 2_766 78.09(8) ?
O9 Ba1 Ba1 2_776 2_766 141.75(7) ?
O9 Ba1 Ba1 . 2_766 109.41(8) ?
O1 Ba1 Ba1 . 2_766 39.04(7) ?
Ba1 Ba1 Ba1 2_776 2_766 140.05(3) ?
O2 C1 O1 . . 123.5(5) ?
O2 C1 C2 . . 121.0(4) ?
O1 C1 C2 . . 115.5(4) ?
N1 C2 C1 . . 115.0(4) ?
N1 C2 H2A . . 108.5 ?
C1 C2 H2A . . 108.5 ?
N1 C2 H2B . . 108.5 ?
C1 C2 H2B . . 108.5 ?
H2A C2 H2B . . 107.5 ?
O3 C3 N1 . . 122.4(5) ?
O3 C3 C4 . . 120.6(4) ?
N1 C3 C4 . . 116.9(5) ?
C5 C4 C6 . . 118.0(4) ?
C5 C4 C3 . . 117.7(5) ?
C6 C4 C3 . . 124.2(4) ?
C6 C5 C4 2_665 . 121.1(5) ?
C6 C5 H5 2_665 . 119.4 ?
C4 C5 H5 . . 119.4 ?
C5 C6 C4 2_665 . 120.8(5) ?
C5 C6 H6 2_665 . 119.6 ?
C4 C6 H6 . . 119.6 ?
O5 C7 O6 . . 125.1(6) ?
O5 C7 C8 . . 120.7(4) ?
O6 C7 C8 . . 114.2(5) ?
N2 C8 C7 . . 115.6(4) ?
N2 C8 H8A . . 108.4 ?
C7 C8 H8A . . 108.4 ?
N2 C8 H8B . . 108.4 ?
C7 C8 H8B . . 108.4 ?
H8A C8 H8B . . 107.4 ?
O4 C9 N2 . . 122.6(4) ?
O4 C9 C10 . . 120.9(5) ?
N2 C9 C10 . . 116.5(5) ?
C11 C10 C12 . 2_677 119.4(4) ?
C11 C10 C9 . . 123.4(5) ?
C12 C10 C9 2_677 . 117.2(5) ?
C12 C11 C10 . . 121.1(5) ?
C12 C11 H11 . . 119.5 ?
C10 C11 H11 . . 119.5 ?
C11 C12 C10 . 2_677 119.6(5) ?
C11 C12 H12 . . 120.2 ?
C10 C12 H12 2_677 . 120.2 ?
C3 N1 C2 . . 123.0(4) ?
C3 N1 H1 . . 118.5 ?
C2 N1 H1 . . 118.5 ?
C9 N2 C8 . . 122.8(4) ?
C9 N2 H2 . . 118.6 ?
C8 N2 H2 . . 118.6 ?
C1 O1 Ba1 . 2_766 141.3(3) ?
C1 O1 Ba1 . . 92.6(3) ?
Ba1 O1 Ba1 2_766 . 99.44(11) ?
C1 O2 Ba1 . . 98.9(3) ?
C7 O5 Ba1 . . 110.8(3) ?
C7 O6 Ba1 . 2_776 147.4(4) ?
Ba1 O7 H7A . . 109.7 ?
Ba1 O7 H7B . . 111.3 ?
H7A O7 H7B . . 111.3 ?
Ba1 O8 H8C . . 108.9 ?
Ba1 O8 H8D . . 109.5 ?
H8C O8 H8D . . 109.4 ?
Ba1 O9 Ba1 2_776 . 92.89(10) ?
Ba1 O9 H9A 2_776 . 121.0 ?
Ba1 O9 H9A . . 115.5 ?
Ba1 O9 H9B 2_776 . 120.7 ?
Ba1 O9 H9B . . 103.3 ?
H9A O9 H9B . . 102.5 ?
H10A O10 H10B . . 104.5 ?
H11A O11 H11B . . 109.5 ?
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_766 2.800(3) y
Ba1 O1 . 2.947(4) y
Ba1 O2 . 2.836(4) y
Ba1 O5 . 2.809(4) y
Ba1 O6 2_776 2.812(4) y
Ba1 O7 . 2.794(4) y
Ba1 O8 . 2.755(4) y
Ba1 O9 2_776 2.849(3) y
Ba1 O9 . 2.930(4) y
Ba1 Ba1 2_776 4.1884(19) ?
Ba1 Ba1 2_766 4.385(2) ?
C1 O2 . 1.233(5) ?
C1 O1 . 1.275(5) ?
C1 C2 . 1.521(7) ?
C2 N1 . 1.446(6) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 O3 . 1.227(6) ?
C3 N1 . 1.341(6) ?
C3 C4 . 1.502(7) ?
C4 C5 . 1.383(7) ?
C4 C6 . 1.392(7) ?
C5 C6 2_665 1.378(6) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 O5 . 1.236(6) ?
C7 O6 . 1.275(6) ?
C7 C8 . 1.518(7) ?
C8 N2 . 1.453(6) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 O4 . 1.235(6) ?
C9 N2 . 1.329(6) ?
C9 C10 . 1.510(6) ?
C10 C11 . 1.381(7) ?
C10 C12 2_677 1.393(7) ?
C11 C12 . 1.382(6) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
N1 H1 . 0.8600 ?
N2 H2 . 0.8600 ?
O7 H7A . 0.8412 ?
O7 H7B . 0.8852 ?
O8 H8C . 0.8500 ?
O8 H8D . 0.8499 ?
O9 H9A . 0.8135 ?
O9 H9B . 0.9233 ?
O10 H10A . 0.8501 ?
O10 H10B . 0.8498 ?
O11 H11A . 0.8500 ?
O11 H11B . 0.8500 ?
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
C6 H6 O10 2_666 0.93 2.59 3.493(6) 162.7 yes
O11 H11B O4 1_445 0.85 2.13 2.745(5) 128.9 yes
O11 H11A O2 2_666 0.85 2.17 2.733(5) 123.9 yes
O10 H10A O3 2_766 0.85 1.88 2.684(6) 156.9 yes
O10 H10B O5 . 0.85 2.19 2.863(6) 136.0 yes
O8 H8D O1 2_666 0.85 2.11 2.808(5) 138.5 yes
O8 H8C O6 2_676 0.85 2.06 2.753(5) 138.8 yes
N1 H1 O10 2_666 0.86 2.10 2.886(6) 151.7 yes
N2 H2 O11 1_565 0.86 2.08 2.879(6) 154.3 yes
O7 H7B O6 1_545 0.89 2.27 3.060(7) 149.1 yes
O7 H7A O10 . 0.84 1.89 2.711(6) 164.3 yes
O9 H9A O11 1_665 0.81 2.00 2.778(5) 159.8 yes
O9 H9B O8 1_655 0.92 2.05 2.904(5) 153.4 yes
C11 H11 O11 1_565 0.93 2.58 3.469(6) 159.2 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
O3 C3 N1 C2 . . . . -3.2(8) y
C4 C3 N1 C2 . . . . 177.7(4) y
C1 C2 N1 C3 . . . . 80.8(6) y
O4 C9 N2 C8 . . . . -3.9(8) y
C10 C9 N2 C8 . . . . 175.5(4) y
C7 C8 N2 C9 . . . . 82.0(6) y
O2 C1 C2 N1 . . . . -9.0(7) ?
O1 C1 C2 N1 . . . . 171.6(4) ?
O3 C3 C4 C5 . . . . -9.8(7) ?
N1 C3 C4 C5 . . . . 169.3(5) ?
O3 C3 C4 C6 . . . . 167.6(5) ?
N1 C3 C4 C6 . . . . -13.3(7) ?
C6 C4 C5 C6 . . . 2_665 0.8(9) ?
C3 C4 C5 C6 . . . 2_665 178.4(5) ?
C5 C4 C6 C5 . . . 2_665 -0.8(9) ?
C3 C4 C6 C5 . . . 2_665 -178.2(5) ?
O5 C7 C8 N2 . . . . -12.2(8) ?
O6 C7 C8 N2 . . . . 169.1(5) ?
O4 C9 C10 C11 . . . . -170.5(5) ?
N2 C9 C10 C11 . . . . 10.1(7) ?
O4 C9 C10 C12 . . . 2_677 10.3(7) ?
N2 C9 C10 C12 . . . 2_677 -169.1(5) ?
C12 C10 C11 C12 2_677 . . . 0.1(9) ?
C9 C10 C11 C12 . . . . -179.2(5) ?
C10 C11 C12 C10 . . . 2_677 -0.1(9) ?
O2 C1 O1 Ba1 . . . 2_766 -104.1(6) ?
C2 C1 O1 Ba1 . . . 2_766 75.3(6) ?
O2 C1 O1 Ba1 . . . . 4.5(5) ?
C2 C1 O1 Ba1 . . . . -176.1(4) ?
O1 C1 O2 Ba1 . . . . -4.7(5) ?
C2 C1 O2 Ba1 . . . . 175.9(4) ?
O6 C7 O5 Ba1 . . . . -5.6(7) ?
C8 C7 O5 Ba1 . . . . 175.9(4) ?
O5 C7 O6 Ba1 . . . 2_776 -64.2(10) ?
C8 C7 O6 Ba1 . . . 2_776 114.4(7) ?
_cod_database_fobs_code 2023339