#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:05:13 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023165.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_2023165
loop_
_publ_author_name
'Jabborova, Kholida'
'Ashurov, Jamshid'
'Tojiboev, Akmaljon'
'Daminova, Shahlo'
_publ_section_title
;
Synthesis and crystal structure of bis-(2-aminobenzimidazolium)
catena-[metavanadate(V)].
;
_journal_coeditor_code WM5720
_journal_issue 'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 751
_journal_page_last 754
_journal_paper_doi 10.1107/S2056989024005528
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '(C7 H8 N3)2 [V2 O6]'
_chemical_formula_moiety '2(C7 H8 N3 +), O6 V2 2-'
_chemical_formula_sum 'C14 H16 N6 O6 V2'
_chemical_formula_weight 466.21
_chemical_name_common
;
Bis(2-aminobenzimidazolium) catena-[metavanadate(V)]
;
_chemical_name_systematic
;
catena-Poly[2-aminobenzimidazolium [[dioxidovanadium(V)]-\m-oxido]]
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90.6750(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.88170(10)
_cell_length_b 16.8263(2)
_cell_length_c 22.4354(2)
_cell_measurement_reflns_used 11386
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 71.1790
_cell_measurement_theta_min 3.2650
_cell_volume 1842.74(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020), PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0374
_diffrn_reflns_av_unetI/netI 0.0250
_diffrn_reflns_limit_h_max 5
_diffrn_reflns_limit_h_min -5
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_number 17440
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 71.470
_diffrn_reflns_theta_min 3.283
_exptl_absorpt_coefficient_mu 8.928
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.34889
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.680
_exptl_crystal_description block
_exptl_crystal_F_000 944
_exptl_crystal_size_max 0.280
_exptl_crystal_size_mid 0.240
_exptl_crystal_size_min 0.180
_refine_diff_density_max 0.380
_refine_diff_density_min -0.443
_refine_ls_extinction_coef 0.00059(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.071
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 286
_refine_ls_number_reflns 3540
_refine_ls_number_restraints 8
_refine_ls_restrained_S_all 1.070
_refine_ls_R_factor_all 0.0308
_refine_ls_R_factor_gt 0.0299
_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^)+(0.0486P)^2^+1.0444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0829
_refine_ls_wR_factor_ref 0.0835
_reflns_number_gt 3413
_reflns_number_total 3540
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5720.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023165.cif.'
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023165
_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 0.189
_shelx_estimated_absorpt_t_max 0.296
_shelx_hkl_file
;
0 0 -2 91.82 3.15
0 0 2 84.61 3.15
0 0 -2 85.25 3.12
0 0 -2 86.83 3.09
0 0 -2 86.16 3.31
0 0 -2 87.84 3.25
0 0 -3 0.52 0.24
0 0 3 0.24 0.23
0 0 -3 0.15 0.21
0 0 -3 0.60 0.22
0 0 -3 0.18 0.09
0 0 -3 0.16 0.26
0 0 -3 1.00 0.35
0 0 -4 3989.71 121.99
0 0 4 4027.49 122.08
0 0 -4 4131.79 122.05
0 0 -4 3883.60 121.88
0 0 -4 4084.91 122.32
0 0 -4 3843.56 122.40
0 0 -4 3910.24 121.25
0 0 -4 3789.98 122.17
0 0 -5 1.51 0.57
0 0 -5 0.71 0.41
0 0 -5 1.24 0.44
0 0 5 0.20 0.36
0 0 -5 2.44 0.50
0 0 -5 0.09 0.46
0 0 -5 3.21 0.75
0 0 -5 2.78 0.26
0 0 -5 0.21 0.15
0 0 6 2842.60 86.15
0 0 -6 2854.82 86.11
0 0 -6 2798.00 86.01
0 0 -6 2664.30 85.80
0 0 -6 2748.62 86.65
0 0 -6 2727.62 86.46
0 0 -6 2659.11 86.11
0 0 -7 0.27 0.37
0 0 7 -0.09 0.42
0 0 -7 -0.09 0.38
0 0 -7 0.39 0.38
0 0 -7 0.26 0.61
0 0 -7 -0.24 0.55
0 0 -7 -0.10 0.48
0 0 8 449.01 15.89
0 0 -8 480.60 16.03
0 0 -8 455.86 15.89
0 0 -8 441.48 15.59
0 0 -8 436.82 15.95
0 0 -8 463.66 16.66
0 0 -8 453.73 16.52
0 0 -9 1.19 0.59
0 0 -9 0.24 0.51
0 0 -9 0.36 0.45
0 0 -9 0.17 0.68
0 0 -9 0.33 0.61
0 0 -10 558.51 19.90
0 0 -10 559.68 19.83
0 0 -10 564.51 20.88
0 0 -10 585.50 20.83
0 0 -11 0.15 0.48
0 0 -11 0.85 0.77
0 0 -12 742.69 26.33
0 0 -12 741.53 27.44
0 0 -12 782.08 27.57
0 0 -13 -0.27 0.78
0 0 -13 0.79 0.80
0 0 -14 1059.24 38.02
0 0 -15 1.47 1.03
0 0 -15 0.71 0.81
0 0 -16 6.13 1.67
0 0 -16 7.48 1.78
0 0 -17 0.36 0.87
0 0 -17 1.12 1.01
0 0 -17 0.29 0.88
0 0 -18 28.10 3.83
0 0 -18 27.01 3.43
0 0 -19 0.39 0.86
0 0 -19 -0.32 1.24
0 0 -20 757.99 29.08
0 0 -21 0.33 1.19
0 0 -22 3.55 1.64
0 0 -23 0.30 0.99
0 0 -23 1.12 1.28
0 0 -24 186.29 10.28
0 0 -24 167.65 9.34
0 0 24 183.61 10.58
0 0 25 -0.90 1.76
0 0 -25 1.71 1.12
0 0 26 167.05 8.86
0 0 -26 168.84 8.64
0 0 27 -0.19 0.92
0 0 -27 -0.18 0.57
0 1 0 -0.03 0.12
0 -1 0 0.33 0.26
0 1 0 0.12 0.14
0 1 0 0.42 0.27
0 1 1 1606.41 47.15
0 1 -1 1592.29 47.08
0 -1 1 1400.70 47.24
0 -1 -1 1398.02 47.25
0 1 1 1522.84 47.34
0 -1 -1 1536.07 46.94
0 1 -1 1620.79 47.13
0 1 -1 1464.65 46.82
0 -1 -1 1463.65 46.90
0 1 -1 1526.54 46.75
0 -1 -1 1558.15 47.01
0 1 -2 1090.76 34.92
0 -1 2 1225.77 35.02
0 -1 -2 1030.11 34.89
0 1 2 1181.87 35.06
0 -1 -2 1088.67 34.92
0 -1 2 1165.13 34.72
0 -1 -2 1119.69 34.82
0 -1 -2 1097.57 34.55
0 -1 -2 1091.08 34.93
0 1 -2 1018.76 35.19
0 1 -2 1162.17 34.79
0 1 -3 326.35 10.33
0 1 -3 319.26 10.60
0 -1 -3 293.95 10.25
0 -1 3 333.09 10.32
0 -1 -3 315.58 10.69
0 -1 -3 315.54 10.53
0 1 3 360.55 10.68
0 -1 -3 313.27 10.51
0 -1 3 324.05 10.40
0 -1 3 313.60 10.13
0 -1 -3 314.12 10.87
0 -1 -3 326.51 10.73
0 1 -3 304.12 10.96
0 -1 -3 306.85 10.29
0 -1 -4 3934.78 125.51
0 1 -4 4193.13 126.29
0 -1 -4 4166.44 126.00
0 -1 -4 4036.37 125.73
0 -1 -4 4153.99 125.77
0 -1 4 4053.82 125.20
0 -1 4 4187.77 125.57
0 1 -4 4086.14 125.77
0 -1 -4 4035.70 126.19
0 -1 -4 4045.39 126.04
0 1 -4 4002.82 125.23
0 1 -4 4041.78 125.34
0 -1 -5 123.72 4.78
0 1 -5 118.30 5.25
0 -1 5 119.19 4.72
0 -1 -5 126.11 4.94
0 -1 -5 122.72 4.94
0 -1 5 121.01 4.37
0 -1 -5 127.17 5.27
0 1 -5 126.40 4.29
0 -1 -5 123.73 5.34
0 1 -5 125.59 4.46
0 1 -6 2.62 0.65
0 -1 -6 1.68 0.69
0 1 -6 2.18 0.82
0 -1 -6 2.33 0.79
0 -1 -6 2.25 0.57
0 1 -6 2.21 0.74
0 -1 -6 1.83 0.61
0 1 -6 1.98 0.61
0 -1 -6 2.44 0.61
0 -1 6 2.37 0.52
0 1 -7 2099.46 66.03
0 -1 -7 2081.18 66.70
0 1 -7 2071.96 66.96
0 -1 -7 2077.04 66.82
0 -1 -7 2036.28 65.81
0 1 -7 2120.31 66.52
0 -1 7 2106.96 65.83
0 -1 -7 2142.80 66.09
0 1 7 1985.39 66.37
0 -1 -7 2216.10 66.20
0 1 -8 43.54 2.73
0 -1 -8 48.04 3.34
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0 -1 -8 47.45 3.25
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0 -1 8 43.28 2.62
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0 1 8 39.81 2.86
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0 1 -14 15.68 2.58
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0 -1 -14 12.13 1.98
0 -1 -15 160.71 9.45
0 1 -15 189.61 10.08
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0 1 -15 177.72 8.91
0 -1 -15 168.78 8.90
0 -1 -16 355.27 15.99
0 -1 -16 334.40 14.92
0 1 -16 344.40 14.89
0 -1 -17 11.05 2.33
0 1 -17 6.50 1.75
0 -1 -17 4.77 1.57
0 -1 -17 8.95 1.97
0 -1 -18 24.82 3.64
0 1 -18 23.82 3.54
0 -1 -18 22.69 3.21
0 -1 -18 28.79 3.48
0 1 -18 22.13 3.12
0 1 -18 25.94 3.24
0 1 19 268.56 15.12
0 1 -19 283.16 13.58
0 -1 -19 286.06 13.59
0 -1 -19 274.51 14.32
0 1 -19 273.87 14.40
0 -1 -20 20.21 3.21
0 1 -20 21.78 3.25
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0 -1 -22 28.70 3.96
0 -1 -22 25.86 3.46
0 1 -22 21.63 3.22
0 -1 -23 108.01 7.74
0 -1 -23 113.19 7.35
0 1 -23 104.94 7.15
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0 1 -24 37.09 4.16
0 -1 -24 30.01 3.71
0 -1 24 24.18 3.65
0 -1 -25 28.76 3.17
0 1 -25 31.16 3.58
0 -1 -25 33.76 3.62
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0 1 25 31.42 3.87
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0 1 -26 82.39 5.46
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0 -1 26 76.72 5.40
0 -1 -27 1.65 0.70
0 1 -27 1.26 0.78
0 -1 27 0.88 0.90
0 1 27 0.57 0.85
0 2 0 567.71 18.18
0 -2 0 541.05 18.56
0 2 0 558.42 18.24
0 2 -1 345.75 11.03
0 -2 -1 333.44 11.42
0 -2 1 319.65 11.36
0 -2 -1 297.33 10.45
0 2 1 338.55 11.11
0 2 -1 339.68 11.06
0 2 2 722.16 22.67
0 2 -2 715.77 22.60
0 -2 2 716.52 22.94
0 -2 -2 702.27 22.89
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0 -2 -2 691.81 22.32
0 2 -2 675.43 22.11
0 2 -2 742.14 22.70
0 -2 -2 690.75 22.25
0 2 -2 700.54 21.93
0 -2 -2 681.48 22.40
0 2 -3 46.77 2.33
0 2 -3 47.84 2.39
0 -2 -3 45.98 2.41
0 -2 3 46.64 2.48
0 2 3 48.35 2.56
0 2 -3 56.25 2.62
0 2 -3 46.15 2.10
0 -2 -3 41.79 2.27
0 -2 -3 48.50 2.24
0 -2 -3 47.92 2.31
0 -2 -3 48.24 2.39
0 2 -3 44.73 2.61
0 2 -4 1319.60 41.67
0 2 -4 1291.24 41.83
0 -2 4 1352.39 41.65
0 -2 -4 1170.65 41.44
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0 -2 -4 1336.06 41.88
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0 -2 -5 2495.65 77.14
0 2 -5 2383.92 77.00
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0 2 -6 99.66 4.74
0 -2 -6 85.99 3.67
0 -2 6 89.42 3.86
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0 -2 -6 91.29 4.16
0 -2 -6 92.61 4.43
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0 -2 -7 335.74 12.00
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0 2 -8 342.39 12.94
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0 -2 -8 325.88 12.43
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0 2 -9 160.90 7.82
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0 -2 -11 37.94 2.97
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0 2 -12 10.10 1.74
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0 -2 -13 3.62 1.18
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0 2 -14 514.40 21.08
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0 -2 -14 534.25 20.10
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0 -2 -16 10.27 2.10
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0 2 -16 13.36 2.19
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0 2 -17 1.60 1.05
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0 -2 -18 106.30 7.03
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0 -2 -24 26.05 3.36
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0 -2 -24 28.74 3.37
0 2 24 31.89 4.21
0 -2 -25 65.49 4.75
0 2 -25 64.53 5.26
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0 -2 25 62.71 5.17
0 2 -26 1.90 0.89
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0 3 0 0.57 0.43
0 3 0 0.54 0.50
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0 -3 1 638.88 20.86
0 -3 -1 619.66 20.80
0 3 1 606.17 20.34
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0 -3 -2 4774.74 150.57
0 -3 -2 5539.15 151.70
0 -3 2 5078.78 151.59
0 -3 -2 4451.31 150.23
0 3 2 4994.52 151.22
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0 3 -3 13.28 1.40
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0 -3 -3 14.27 1.47
0 -3 3 12.97 1.46
0 -3 -3 11.64 1.11
0 3 3 15.52 1.67
0 3 -3 12.11 1.29
0 3 -3 12.60 1.02
0 -3 -3 12.55 1.08
0 3 -3 13.21 1.48
0 3 -3 12.59 0.84
0 3 -4 109.31 4.87
0 3 -4 103.31 4.73
0 -3 4 118.48 4.99
0 -3 -4 113.40 4.82
0 3 -4 110.38 4.41
0 -3 -4 107.91 4.54
0 3 4 110.34 5.12
0 -3 -4 104.83 4.68
0 3 -4 119.79 5.16
0 -3 -4 107.72 4.58
0 3 -4 107.96 5.19
0 -3 -4 104.30 4.74
0 3 -5 604.66 20.57
0 3 -5 603.48 20.56
0 -3 5 638.42 20.35
0 -3 -5 539.14 20.03
0 3 -5 638.95 21.10
0 3 5 623.35 20.83
0 3 -5 609.43 20.12
0 -3 -5 613.14 20.62
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5 9 -8 124.20 6.79
5 9 -7 122.94 6.61
5 -9 -7 97.27 6.17
5 -9 -7 107.77 6.09
5 9 -7 129.05 7.24
5 9 -6 196.77 9.48
5 -9 -6 174.11 9.16
5 -9 -6 192.92 9.02
5 9 -6 193.33 9.90
5 -9 -5 14.08 2.33
5 9 -5 16.00 2.52
5 9 -5 15.93 2.30
5 9 -5 20.54 2.90
5 -9 -4 6.34 1.66
5 -9 -4 5.72 1.46
5 9 -4 5.87 1.65
5 -9 -4 5.63 1.63
5 9 -4 5.21 1.61
5 -9 -3 40.35 3.99
5 -9 -3 40.72 3.84
5 9 -3 48.78 4.46
5 9 -3 48.76 4.51
5 -9 -3 37.02 3.95
5 -9 -2 195.99 10.55
5 -9 -2 211.21 10.29
5 9 -2 212.96 10.99
5 9 -2 231.80 11.28
5 -9 -2 196.90 10.60
5 -9 -1 78.10 5.98
5 -9 -1 80.22 5.71
5 9 -1 83.82 6.34
5 9 -1 86.41 6.32
5 -9 -1 78.85 6.07
5 -9 0 1.50 1.17
5 -9 0 2.12 1.19
5 9 0 0.96 1.15
5 -9 0 1.58 1.24
5 9 0 2.76 1.37
5 -9 1 15.09 2.59
5 -9 1 17.52 2.84
5 -9 1 13.68 2.36
5 9 1 18.86 2.93
5 -9 2 35.14 3.81
5 -9 2 26.36 3.26
5 9 2 33.19 3.77
5 -9 2 34.92 4.03
5 -9 3 59.63 4.91
5 -9 3 54.61 4.77
5 9 3 57.41 4.79
5 9 3 61.58 5.07
5 -9 3 59.47 5.38
5 -9 4 16.93 2.53
5 -9 4 14.37 2.63
5 9 4 21.13 2.82
5 -9 4 18.03 2.69
5 9 4 15.20 2.43
5 -9 5 13.63 2.49
5 9 5 13.23 2.28
5 -9 5 14.81 2.42
5 -9 6 6.01 1.76
5 9 6 2.54 1.24
5 -9 6 4.06 1.41
5 -9 7 10.50 2.06
5 9 7 13.20 2.12
5 -9 7 10.15 1.94
5 -9 8 1.96 1.06
5 9 8 0.64 0.86
5 -9 8 0.89 0.84
5 10 -7 12.11 1.76
5 -10 -7 13.38 1.80
5 10 -7 14.03 2.01
5 10 -6 93.59 5.43
5 -10 -6 92.28 5.19
5 10 -6 93.94 5.75
5 10 -5 27.16 2.86
5 -10 -5 15.66 2.23
5 -10 -5 25.62 2.64
5 10 -5 22.73 2.46
5 10 -5 18.06 2.50
5 -10 -4 274.11 12.33
5 -10 -4 319.31 12.65
5 10 -4 318.20 12.85
5 10 -4 318.40 13.16
5 -10 -4 264.99 12.47
5 -10 -3 38.62 3.62
5 -10 -3 42.09 3.67
5 10 -3 44.35 3.95
5 10 -3 51.48 4.28
5 -10 -3 36.12 3.61
5 -10 -2 97.77 6.33
5 -10 -2 108.35 6.30
5 10 -2 108.83 6.71
5 10 -2 109.76 6.80
5 -10 -2 103.23 6.54
5 -10 -1 24.79 3.06
5 -10 -1 27.18 3.03
5 10 -1 26.92 3.25
5 10 -1 33.93 3.53
5 -10 -1 23.29 2.98
5 -10 0 49.49 4.32
5 -10 0 49.77 4.15
5 10 0 53.99 4.63
5 10 0 53.68 4.53
5 -10 0 41.68 4.11
5 -10 1 17.71 2.56
5 -10 1 20.49 2.85
5 -10 1 18.55 2.54
5 10 1 25.45 3.12
5 -10 2 75.13 5.32
5 -10 2 71.86 5.16
5 10 2 82.62 5.66
5 -10 2 70.93 5.54
5 -10 3 65.29 4.87
5 -10 3 72.74 5.09
5 -10 3 60.43 5.16
5 -10 4 21.53 2.59
5 -10 4 25.33 2.91
5 10 4 24.38 2.77
5 10 4 24.92 2.76
5 -10 4 23.90 3.06
5 -10 5 43.39 3.71
5 10 5 40.97 3.59
5 -10 5 37.75 3.82
5 -10 6 36.68 3.33
5 10 6 38.61 3.38
5 -10 6 39.75 3.78
5 -11 -4 123.03 6.41
5 11 -4 147.26 7.04
5 -11 -3 9.56 1.56
5 -11 -3 8.98 1.58
5 11 -3 8.39 1.55
5 11 -3 11.51 1.83
5 -11 -2 12.52 1.92
5 -11 -2 11.69 1.82
5 11 -2 13.77 2.05
5 -11 -2 13.22 1.97
5 11 -2 14.29 2.08
5 -11 -1 74.19 4.93
5 -11 -1 73.78 4.75
5 11 -1 83.73 5.27
5 11 -1 75.59 5.07
5 -11 -1 70.93 4.91
5 -11 0 213.84 9.79
5 -11 0 215.09 9.53
5 11 0 220.34 9.97
5 11 0 210.54 9.74
5 -11 0 192.29 9.62
5 -11 1 20.19 2.47
5 -11 1 18.45 2.34
5 11 1 27.65 2.86
5 -11 1 22.09 2.66
5 -11 2 107.65 6.12
5 -11 2 102.26 6.33
5 -11 2 120.30 6.30
5 11 2 112.73 6.29
5 -11 3 28.00 2.99
5 -11 3 29.80 2.81
5 -11 4 7.27 1.52
0 0 0 0.00 0.00
TITL exp_1323_VO(ACAC)2_ABI in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 4.883325 16.816067 22.433331 90.0000 90.0000 90.0000
ZERR 8.00 0.000358 0.001218 0.001579 0.0000 0.0000 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O
UNIT 88.00 80.00 8.00 8.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 21270
_shelx_res_file
;
TITL 1323
1323.res
created by SHELXL-2018/3 at 18:53:42 on 06-May-2024
CELL 1.54184 4.8817 16.8263 22.4354 90 90.675 90
ZERR 4 0.0001 0.0002 0.0002 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O V
UNIT 56 64 24 24 8
DFIX 0.88 0.01 N1B H1B N3B H3Ba N3B H3Bb N2B H2B N3A H3Ab N3A H3Aa N1A H1A =
N2A H2A
L.S. 4 0 0
PLAN 5
SIZE 0.28 0.24 0.18
TEMP -173
CONF
BOND
list 4
fmap 2 53
MORE -1
BOND $H
ACTA
WGHT 0.048600 1.044400
EXTI 0.000586
FVAR 0.40085
V2 5 -0.283720 0.464466 0.359369 11.00000 0.01470 0.01364 =
0.01242 0.00155 -0.00200 -0.00046
V1 5 0.248736 0.347814 0.330483 11.00000 0.01604 0.01193 =
0.01219 0.00014 -0.00225 -0.00065
O4 4 -0.536126 0.429942 0.305469 11.00000 0.01923 0.01533 =
0.01497 0.00232 -0.00292 -0.00081
O6 4 -0.429799 0.483061 0.422911 11.00000 0.01990 0.02072 =
0.01745 0.00013 0.00037 -0.00052
O3 4 -0.028223 0.388992 0.373309 11.00000 0.01720 0.01924 =
0.01602 0.00105 -0.00267 0.00113
O2 4 0.430970 0.289536 0.375092 11.00000 0.02257 0.01546 =
0.01664 0.00010 -0.00095 0.00182
O5 4 -0.138589 0.546670 0.334742 11.00000 0.02274 0.01955 =
0.01587 0.00258 -0.00335 -0.00332
O1 4 0.136488 0.297702 0.273016 11.00000 0.02680 0.01902 =
0.01807 -0.00155 -0.00434 -0.00177
N2B 3 0.198601 0.682455 0.512413 11.00000 0.02084 0.01508 =
0.01240 0.00106 -0.00257 -0.00068
N1B 3 0.073910 0.646646 0.422023 11.00000 0.01847 0.01773 =
0.01330 -0.00123 -0.00080 -0.00218
N1A 3 0.621153 0.143446 0.343838 11.00000 0.02241 0.01344 =
0.01651 -0.00417 -0.00169 0.00127
N3B 3 -0.156169 0.587150 0.502838 11.00000 0.02182 0.01858 =
0.01647 0.00024 0.00064 -0.00265
N3A 3 0.327178 0.139537 0.259587 11.00000 0.02911 0.01637 =
0.01712 -0.00370 -0.00445 0.00168
N2A 3 0.653104 0.039907 0.284851 11.00000 0.02253 0.01408 =
0.01617 -0.00355 -0.00042 -0.00126
C2A 1 0.820149 0.094019 0.368931 11.00000 0.01661 0.01501 =
0.01948 0.00049 0.00077 -0.00156
C1B 1 0.028388 0.635226 0.480390 11.00000 0.01745 0.01329 =
0.01546 -0.00005 -0.00166 0.00423
C1A 1 0.521598 0.109259 0.293821 11.00000 0.02057 0.01643 =
0.01589 -0.00012 0.00215 -0.00302
C2B 1 0.281428 0.702554 0.415729 11.00000 0.01658 0.01406 =
0.01681 -0.00048 -0.00075 0.00159
C7B 1 0.362349 0.725322 0.473092 11.00000 0.01647 0.01472 =
0.01520 0.00111 0.00012 0.00278
C7A 1 0.841961 0.028156 0.331106 11.00000 0.01838 0.01684 =
0.01605 -0.00057 0.00385 -0.00240
C3B 1 0.400492 0.735294 0.365531 11.00000 0.02585 0.01977 =
0.01476 0.00034 0.00221 0.00145
AFIX 43
H3B 2 0.343148 0.720517 0.326468 11.00000 -1.20000
AFIX 0
C6B 1 0.566714 0.780666 0.482780 11.00000 0.01815 0.01676 =
0.01944 -0.00032 -0.00388 0.00153
AFIX 43
H6B 2 0.621111 0.796047 0.521905 11.00000 -1.20000
AFIX 0
C3A 1 0.976047 0.100650 0.420481 11.00000 0.02123 0.02032 =
0.02204 -0.00350 -0.00134 -0.00123
AFIX 43
H3A 2 0.957695 0.144818 0.446506 11.00000 -1.20000
AFIX 0
C5B 1 0.689630 0.812955 0.432517 11.00000 0.01708 0.01785 =
0.02815 0.00201 -0.00056 -0.00045
AFIX 43
H5B 2 0.832215 0.850884 0.437509 11.00000 -1.20000
AFIX 0
C4B 1 0.608207 0.790888 0.375080 11.00000 0.02417 0.02027 =
0.02214 0.00428 0.00603 0.00150
AFIX 43
H4B 2 0.695992 0.814193 0.341798 11.00000 -1.20000
AFIX 0
C4A 1 1.160741 0.039839 0.432524 11.00000 0.02232 0.02598 =
0.02609 0.00125 -0.00466 -0.00081
AFIX 43
H4A 2 1.271173 0.042284 0.467625 11.00000 -1.20000
AFIX 0
C6A 1 1.028150 -0.032021 0.342693 11.00000 0.02197 0.01640 =
0.02561 -0.00069 0.00434 0.00003
AFIX 43
H6A 2 1.045994 -0.076194 0.316655 11.00000 -1.20000
AFIX 0
C5A 1 1.187419 -0.025047 0.393924 11.00000 0.02022 0.01987 =
0.03264 0.00530 0.00078 0.00268
AFIX 43
H5A 2 1.317900 -0.065244 0.403102 11.00000 -1.20000
AFIX 0
H3BA 2 -0.258820 0.555539 0.481224 11.00000 0.02339
H2B 2 0.217186 0.678830 0.550764 11.00000 0.02647
H3AA 2 0.251188 0.185725 0.266351 11.00000 0.03137
H2A 2 0.619012 0.006945 0.255779 11.00000 0.02875
H3BB 2 -0.160167 0.579697 0.541325 11.00000 0.03392
H3AB 2 0.263077 0.112927 0.228830 11.00000 0.02742
H1B 2 -0.003536 0.619349 0.393321 11.00000 0.03591
H1A 2 0.565652 0.189710 0.356273 11.00000 0.03545
HKLF 4
REM 1323
REM wR2 = 0.0835, GooF = S = 1.071, Restrained GooF = 1.070 for all data
REM R1 = 0.0299 for 3413 Fo > 4sig(Fo) and 0.0308 for all 3540 data
REM 286 parameters refined using 8 restraints
END
WGHT 0.0486 1.0444
REM Highest difference peak 0.380, deepest hole -0.443, 1-sigma level 0.064
Q1 1 -0.2824 0.5246 0.3240 11.00000 0.05 0.38
Q2 1 0.2830 0.2832 0.3629 11.00000 0.05 0.34
Q3 1 -0.0929 0.4987 0.3531 11.00000 0.05 0.33
Q4 1 0.0593 0.3767 0.3424 11.00000 0.05 0.33
Q5 1 -0.4076 0.4374 0.3219 11.00000 0.05 0.33
;
_shelx_res_checksum 15952
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
V V2 -0.28372(6) 0.46447(2) 0.35937(2) 0.01360(11) Uani d 1 . .
V V1 0.24874(6) 0.34781(2) 0.33048(2) 0.01340(11) Uani d 1 . .
O O4 -0.5361(3) 0.42994(8) 0.30547(6) 0.0165(3) Uani d 1 . .
O O6 -0.4298(3) 0.48306(8) 0.42291(6) 0.0194(3) Uani d 1 . .
O O3 -0.0282(3) 0.38899(8) 0.37331(6) 0.0175(3) Uani d 1 . .
O O2 0.4310(3) 0.28954(8) 0.37509(6) 0.0182(3) Uani d 1 . .
O O5 -0.1386(3) 0.54667(8) 0.33474(6) 0.0194(3) Uani d 1 . .
O O1 0.1365(3) 0.29770(8) 0.27302(6) 0.0213(3) Uani d 1 . .
N N2B 0.1986(3) 0.68245(10) 0.51241(7) 0.0161(3) Uani d 1 . .
N N1B 0.0739(3) 0.64665(10) 0.42202(7) 0.0165(3) Uani d 1 . .
N N1A 0.6212(4) 0.14345(10) 0.34384(7) 0.0175(3) Uani d 1 . .
N N3B -0.1562(4) 0.58715(10) 0.50284(7) 0.0190(3) Uani d 1 . .
N N3A 0.3272(4) 0.13954(10) 0.25959(8) 0.0209(4) Uani d 1 . .
N N2A 0.6531(4) 0.03991(10) 0.28485(7) 0.0176(3) Uani d 1 . .
C C2A 0.8201(4) 0.09402(11) 0.36893(9) 0.0170(4) Uani d 1 . .
C C1B 0.0284(4) 0.63523(11) 0.48039(8) 0.0154(4) Uani d 1 . .
C C1A 0.5216(4) 0.10926(12) 0.29382(9) 0.0176(4) Uani d 1 . .
C C2B 0.2814(4) 0.70255(11) 0.41573(8) 0.0158(4) Uani d 1 . .
C C7B 0.3623(4) 0.72532(11) 0.47309(8) 0.0155(4) Uani d 1 . .
C C7A 0.8420(4) 0.02816(12) 0.33111(9) 0.0171(4) Uani d 1 . .
C C3B 0.4005(4) 0.73529(12) 0.36553(9) 0.0201(4) Uani d 1 . .
H H3B 0.343148 0.720517 0.326468 0.024 Uiso calc 1 . .
C C6B 0.5667(4) 0.78067(12) 0.48278(9) 0.0181(4) Uani d 1 . .
H H6B 0.621111 0.796047 0.521905 0.022 Uiso calc 1 . .
C C3A 0.9760(4) 0.10065(12) 0.42048(9) 0.0212(4) Uani d 1 . .
H H3A 0.957695 0.144818 0.446506 0.025 Uiso calc 1 . .
C C5B 0.6896(4) 0.81295(12) 0.43252(9) 0.0210(4) Uani d 1 . .
H H5B 0.832215 0.850884 0.437509 0.025 Uiso calc 1 . .
C C4B 0.6082(4) 0.79089(12) 0.37508(9) 0.0221(4) Uani d 1 . .
H H4B 0.695992 0.814193 0.341798 0.027 Uiso calc 1 . .
C C4A 1.1607(5) 0.03984(13) 0.43252(10) 0.0248(5) Uani d 1 . .
H H4A 1.271173 0.042284 0.467625 0.030 Uiso calc 1 . .
C C6A 1.0281(4) -0.03202(12) 0.34269(10) 0.0213(4) Uani d 1 . .
H H6A 1.045994 -0.076194 0.316655 0.026 Uiso calc 1 . .
C C5A 1.1874(4) -0.02505(13) 0.39392(10) 0.0242(4) Uani d 1 . .
H H5A 1.317900 -0.065244 0.403102 0.029 Uiso calc 1 . .
H H3BA -0.259(4) 0.5555(12) 0.4812(9) 0.023(6) Uiso d 1 . .
H H2B 0.217(5) 0.6788(16) 0.5508(5) 0.026(7) Uiso d 1 . .
H H3AA 0.251(5) 0.1857(9) 0.2664(12) 0.031(7) Uiso d 1 . .
H H2A 0.619(5) 0.0069(13) 0.2558(9) 0.029(7) Uiso d 1 . .
H H3BB -0.160(5) 0.5797(17) 0.5413(5) 0.034(7) Uiso d 1 . .
H H3AB 0.263(5) 0.1129(14) 0.2288(8) 0.027(7) Uiso d 1 . .
H H1B -0.004(5) 0.6193(15) 0.3933(9) 0.036(7) Uiso d 1 . .
H H1A 0.566(5) 0.1897(9) 0.3563(12) 0.035(7) 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
V2 0.01470(19) 0.01364(18) 0.01242(17) -0.00046(11) -0.00200(12) 0.00155(11)
V1 0.01604(19) 0.01193(17) 0.01219(17) -0.00065(11) -0.00225(12) 0.00014(11)
O4 0.0192(7) 0.0153(7) 0.0150(6) -0.0008(5) -0.0029(5) 0.0023(5)
O6 0.0199(7) 0.0207(7) 0.0174(7) -0.0005(5) 0.0004(5) 0.0001(5)
O3 0.0172(7) 0.0192(7) 0.0160(6) 0.0011(5) -0.0027(5) 0.0011(5)
O2 0.0226(7) 0.0155(7) 0.0166(6) 0.0018(5) -0.0009(5) 0.0001(5)
O5 0.0227(7) 0.0195(7) 0.0159(7) -0.0033(5) -0.0033(5) 0.0026(5)
O1 0.0268(8) 0.0190(7) 0.0181(7) -0.0018(6) -0.0043(6) -0.0015(5)
N2B 0.0208(8) 0.0151(8) 0.0124(7) -0.0007(6) -0.0026(6) 0.0011(6)
N1B 0.0185(8) 0.0177(8) 0.0133(8) -0.0022(6) -0.0008(6) -0.0012(6)
N1A 0.0224(9) 0.0134(8) 0.0165(8) 0.0013(6) -0.0017(7) -0.0042(6)
N3B 0.0218(9) 0.0186(8) 0.0165(8) -0.0027(7) 0.0006(7) 0.0002(7)
N3A 0.0291(10) 0.0164(8) 0.0171(8) 0.0017(7) -0.0044(7) -0.0037(7)
N2A 0.0225(9) 0.0141(8) 0.0162(8) -0.0013(6) -0.0004(7) -0.0035(6)
C2A 0.0166(9) 0.0150(9) 0.0195(9) -0.0016(7) 0.0008(7) 0.0005(7)
C1B 0.0174(9) 0.0133(9) 0.0155(9) 0.0042(7) -0.0017(7) -0.0001(7)
C1A 0.0206(10) 0.0164(9) 0.0159(9) -0.0030(7) 0.0022(7) -0.0001(7)
C2B 0.0166(9) 0.0141(9) 0.0168(9) 0.0016(7) -0.0008(7) -0.0005(7)
C7B 0.0165(9) 0.0147(9) 0.0152(9) 0.0028(7) 0.0001(7) 0.0011(7)
C7A 0.0184(10) 0.0168(9) 0.0161(9) -0.0024(7) 0.0038(7) -0.0006(7)
C3B 0.0258(11) 0.0198(10) 0.0148(9) 0.0014(8) 0.0022(8) 0.0003(7)
C6B 0.0181(10) 0.0168(9) 0.0194(10) 0.0015(7) -0.0039(7) -0.0003(7)
C3A 0.0212(10) 0.0203(10) 0.0220(10) -0.0012(8) -0.0013(8) -0.0035(8)
C5B 0.0171(10) 0.0178(10) 0.0282(10) -0.0004(8) -0.0006(8) 0.0020(8)
C4B 0.0242(11) 0.0203(10) 0.0221(10) 0.0015(8) 0.0060(8) 0.0043(8)
C4A 0.0223(11) 0.0260(11) 0.0261(11) -0.0008(8) -0.0047(9) 0.0012(8)
C6A 0.0220(10) 0.0164(10) 0.0256(10) 0.0000(7) 0.0043(8) -0.0007(8)
C5A 0.0202(10) 0.0199(10) 0.0326(12) 0.0027(8) 0.0008(9) 0.0053(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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
O6 V2 O5 . . 108.98(7) ?
O6 V2 O3 . . 106.96(7) ?
O5 V2 O3 . . 110.42(7) ?
O6 V2 O4 . . 110.11(7) ?
O5 V2 O4 . . 109.64(7) ?
O3 V2 O4 . . 110.68(6) ?
O1 V1 O2 . . 110.21(7) ?
O1 V1 O3 . . 111.87(7) ?
O2 V1 O3 . . 107.84(6) ?
O1 V1 O4 . 1_655 109.71(7) ?
O2 V1 O4 . 1_655 109.10(7) ?
O3 V1 O4 . 1_655 108.04(6) ?
V2 O4 V1 . 1_455 115.22(7) ?
V2 O3 V1 . . 134.26(8) ?
C1B N2B C7B . . 108.71(16) ?
C1B N2B H2B . . 122.9(18) ?
C7B N2B H2B . . 127.5(18) ?
C1B N1B C2B . . 108.93(16) ?
C1B N1B H1B . . 124.6(19) ?
C2B N1B H1B . . 126.2(19) ?
C1A N1A C2A . . 108.96(16) ?
C1A N1A H1A . . 122.5(19) ?
C2A N1A H1A . . 128.5(19) ?
C1B N3B H3BA . . 123.6(16) ?
C1B N3B H3BB . . 119.4(19) ?
H3BA N3B H3BB . . 116(3) ?
C1A N3A H3AA . . 123.1(18) ?
C1A N3A H3AB . . 120.6(18) ?
H3AA N3A H3AB . . 116(2) ?
C1A N2A C7A . . 108.88(16) ?
C1A N2A H2A . . 125.2(18) ?
C7A N2A H2A . . 125.9(18) ?
C3A C2A N1A . . 131.68(18) ?
C3A C2A C7A . . 121.74(19) ?
N1A C2A C7A . . 106.57(17) ?
N3B C1B N1B . . 125.63(18) ?
N3B C1B N2B . . 125.31(18) ?
N1B C1B N2B . . 109.04(17) ?
N3A C1A N1A . . 124.85(18) ?
N3A C1A N2A . . 126.10(18) ?
N1A C1A N2A . . 109.05(17) ?
C3B C2B N1B . . 131.57(18) ?
C3B C2B C7B . . 121.52(18) ?
N1B C2B C7B . . 106.90(16) ?
C6B C7B C2B . . 121.79(18) ?
C6B C7B N2B . . 131.79(18) ?
C2B C7B N2B . . 106.42(16) ?
C6A C7A N2A . . 132.15(18) ?
C6A C7A C2A . . 121.32(19) ?
N2A C7A C2A . . 106.53(17) ?
C2B C3B C4B . . 116.91(19) ?
C2B C3B H3B . . 121.5 ?
C4B C3B H3B . . 121.5 ?
C7B C6B C5B . . 116.93(18) ?
C7B C6B H6B . . 121.5 ?
C5B C6B H6B . . 121.5 ?
C2A C3A C4A . . 116.97(19) ?
C2A C3A H3A . . 121.5 ?
C4A C3A H3A . . 121.5 ?
C6B C5B C4B . . 121.54(19) ?
C6B C5B H5B . . 119.2 ?
C4B C5B H5B . . 119.2 ?
C3B C4B C5B . . 121.30(18) ?
C3B C4B H4B . . 119.4 ?
C5B C4B H4B . . 119.4 ?
C3A C4A C5A . . 121.3(2) ?
C3A C4A H4A . . 119.4 ?
C5A C4A H4A . . 119.4 ?
C7A C6A C5A . . 117.07(19) ?
C7A C6A H6A . . 121.5 ?
C5A C6A H6A . . 121.5 ?
C6A C5A C4A . . 121.6(2) ?
C6A C5A H5A . . 119.2 ?
C4A C5A H5A . . 119.2 ?
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
V1 O1 . 1.6300(14) yes
V1 O2 . 1.6534(14) yes
V1 O3 . 1.8061(15) yes
V1 O4 1_655 1.8280(14) yes
V2 O6 . 1.6317(14) yes
V2 O5 . 1.6521(14) yes
V2 O3 . 1.8049(14) yes
V2 O4 . 1.8118(14) yes
V2 V1 1_455 3.0736(4) ?
N2B C1B . 1.351(3) ?
N2B C7B . 1.398(2) ?
N2B H2B . 0.866(10) ?
N1B C1B . 1.345(3) ?
N1B C2B . 1.391(3) ?
N1B H1B . 0.873(10) ?
N1A C1A . 1.347(3) ?
N1A C2A . 1.393(3) ?
N1A H1A . 0.871(10) ?
N3B C1B . 1.315(3) ?
N3B H3BA . 0.874(10) ?
N3B H3BB . 0.873(10) ?
N3A C1A . 1.316(3) ?
N3A H3AA . 0.875(10) ?
N3A H3AB . 0.877(10) ?
N2A C1A . 1.348(3) ?
N2A C7A . 1.394(3) ?
N2A H2A . 0.871(10) ?
C2A C3A . 1.381(3) ?
C2A C7A . 1.401(3) ?
C2B C3B . 1.387(3) ?
C2B C7B . 1.395(3) ?
C7B C6B . 1.380(3) ?
C7A C6A . 1.383(3) ?
C3B C4B . 1.394(3) ?
C3B H3B . 0.9500 ?
C6B C5B . 1.394(3) ?
C6B H6B . 0.9500 ?
C3A C4A . 1.388(3) ?
C3A H3A . 0.9500 ?
C5B C4B . 1.394(3) ?
C5B H5B . 0.9500 ?
C4B H4B . 0.9500 ?
C4A C5A . 1.401(3) ?
C4A H4A . 0.9500 ?
C6A C5A . 1.385(3) ?
C6A H6A . 0.9500 ?
C5A H5A . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
N3B H3BA O6 ? ? 1_555 0.88 1.97 2.830 169(2) yes
N1A H1A O2 . . 1_555 0.87 1.85 2.722 174(2) yes
N1B H1B O5 . . 1_555 0.88 1.91 2.774 171(2) yes
N3A H3AA O1 . . 1_555 0.87 1.97 2.837 169(2) yes
N2A H2A O4 . . 2_545 0.87 1.93 2.798 177(2) yes
N2B H2B O2 . . 3_666 0.87 2.44 3.123 137(2) yes
N2B H2B O3 . . 3_566 0.87 2.26 2.960 138(2) yes
N3B H3BB O3 . . 3_566 0.87 2.18 2.938 145(2) yes
N3B H3BB O6 . . 3_466 0.87 2.41 2.887 115(2) yes
N3A H3AB O5 . . 2_545 0.88 1.90 2.779 175(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
O6 V2 O4 V1 . . . 1_455 -51.54(10) ?
O5 V2 O4 V1 . . . 1_455 -171.43(7) ?
O3 V2 O4 V1 . . . 1_455 66.52(9) ?
O6 V2 O3 V1 . . . . -168.95(10) ?
O5 V2 O3 V1 . . . . -50.50(13) ?
O4 V2 O3 V1 . . . . 71.09(12) ?
V1 V2 O3 V1 1_455 . . . 100.81(10) ?
O1 V1 O3 V2 . . . . -67.14(13) ?
O2 V1 O3 V2 . . . . 171.52(10) ?
O4 V1 O3 V2 1_655 . . . 53.72(12) ?
V2 V1 O3 V2 1_655 . . . 86.44(11) ?
C1A N1A C2A C3A . . . . -177.9(2) ?
C1A N1A C2A C7A . . . . 1.1(2) ?
C2B N1B C1B N3B . . . . 179.08(18) ?
C2B N1B C1B N2B . . . . 0.5(2) ?
C7B N2B C1B N3B . . . . -179.32(18) ?
C7B N2B C1B N1B . . . . -0.7(2) ?
C2A N1A C1A N3A . . . . 178.88(18) ?
C2A N1A C1A N2A . . . . -1.2(2) ?
C7A N2A C1A N3A . . . . -179.26(19) ?
C7A N2A C1A N1A . . . . 0.8(2) ?
C1B N1B C2B C3B . . . . -179.1(2) ?
C1B N1B C2B C7B . . . . 0.0(2) ?
C3B C2B C7B C6B . . . . -0.8(3) ?
N1B C2B C7B C6B . . . . -179.98(17) ?
C3B C2B C7B N2B . . . . 178.79(18) ?
N1B C2B C7B N2B . . . . -0.4(2) ?
C1B N2B C7B C6B . . . . -179.8(2) ?
C1B N2B C7B C2B . . . . 0.6(2) ?
C1A N2A C7A C6A . . . . -179.1(2) ?
C1A N2A C7A C2A . . . . -0.1(2) ?
C3A C2A C7A C6A . . . . -2.3(3) ?
N1A C2A C7A C6A . . . . 178.54(17) ?
C3A C2A C7A N2A . . . . 178.57(17) ?
N1A C2A C7A N2A . . . . -0.6(2) ?
N1B C2B C3B C4B . . . . -179.92(19) ?
C7B C2B C3B C4B . . . . 1.2(3) ?
C2B C7B C6B C5B . . . . -0.1(3) ?
N2B C7B C6B C5B . . . . -179.57(19) ?
N1A C2A C3A C4A . . . . -179.6(2) ?
C7A C2A C3A C4A . . . . 1.5(3) ?
C7B C6B C5B C4B . . . . 0.6(3) ?
C2B C3B C4B C5B . . . . -0.7(3) ?
C6B C5B C4B C3B . . . . -0.2(3) ?
C2A C3A C4A C5A . . . . 0.2(3) ?
N2A C7A C6A C5A . . . . -179.8(2) ?
C2A C7A C6A C5A . . . . 1.3(3) ?
C7A C6A C5A C4A . . . . 0.3(3) ?
C3A C4A C5A C6A . . . . -1.0(3) ?