#------------------------------------------------------------------------------
#$Date: 2021-06-16 07:40:34 +0300 (Wed, 16 Jun 2021) $
#$Revision: 266481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243854.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_2243854
loop_
_publ_author_name
'Zhao, Chen'
'Li, Yi'
'Xiao, Jin-Sheng'
'Zhang, Peng-Dan'
'Wu, Xue-Qian'
'Chen, Qiang'
_publ_section_title
;
Synthesis and crystal structure of
poly[(3-amino-1,2,4-triazole)(\m~3~-1H-benzimidazole-5,6-dicarboxylato)cobalt(II)]
;
_journal_coeditor_code DJ2027
_journal_issue 7
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 714
_journal_page_last 717
_journal_paper_doi 10.1107/S2056989021005867
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac '[Co (C9 H4 N2 O4) (C2 H4 N4)]'
_chemical_formula_moiety 'C11 H8 Co N6 O4'
_chemical_formula_sum 'C11 H8 Co N6 O4'
_chemical_formula_weight 347.16
_chemical_name_systematic
Poly[(3-amino-1,2,4-triazole)(\m~3~-1H-benzimidazole-5,6-dicarboxylato)cobalt(II)]
_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 geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.04.25 svn.r3594 for OlexSys, GUI svn.r5751)
;
_cell_angle_alpha 90
_cell_angle_beta 103.478(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.3368(8)
_cell_length_b 6.8727(4)
_cell_length_c 13.6015(10)
_cell_measurement_reflns_used 1697
_cell_measurement_temperature 279(2)
_cell_measurement_theta_max 26.7370
_cell_measurement_theta_min 4.2620
_cell_volume 1212.38(14)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 279(2)
_diffrn_detector_area_resol_mean 10.3376
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0461
_diffrn_reflns_av_unetI/netI 0.0691
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 5618
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.366
_diffrn_reflns_theta_min 3.341
_exptl_absorpt_coefficient_mu 1.448
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.97909
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour purple
_exptl_crystal_density_diffrn 1.902
_exptl_crystal_description block
_exptl_crystal_F_000 700
_exptl_crystal_size_max 0.06
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.04
_refine_diff_density_max 0.454
_refine_diff_density_min -0.434
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.027
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 199
_refine_ls_number_reflns 2475
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.027
_refine_ls_R_factor_all 0.0712
_refine_ls_R_factor_gt 0.0468
_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^)+(0.0319P)^2^+0.6634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0862
_refine_ls_wR_factor_ref 0.0978
_reflns_number_gt 1839
_reflns_number_total 2475
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file dj2027sup1.cif
_cod_data_source_block I
_cod_database_code 2243854
_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_hkl_file
;
0 0 3 2.78 3.24
0 0 4 6.16 4.23
0 0 5 6.70 5.06
0 0 6 316.03 25.25
0 0 7 31.16 9.28
0 0 -7 46.35 12.63
0 0 8 256.45 26.47
0 0 -8 263.80 27.24
0 0 -9 -3.80 7.66
0 0 9 -0.76 6.89
0 0 -10 45.87 14.35
0 0 10 36.79 12.37
0 0 -11 6.82 9.16
0 0 -12 2.39 9.62
0 0 -13 -4.08 10.76
0 0 -14 151.21 28.82
0 0 -15 26.13 14.04
0 0 -16 356.87 47.98
0 1 -1 102.03 8.72
0 1 1 109.61 6.70
0 1 2 4317.70 51.77
0 1 -2 4202.17 62.81
0 -1 2 4182.45 63.44
0 1 3 9999.00 91.49
0 -1 3 9663.87 110.20
0 -1 -3 9865.19 93.24
0 1 4 6093.02 82.99
0 -1 -4 6031.63 83.68
0 -1 4 6130.37 97.82
0 -1 -5 803.72 34.55
0 1 5 873.98 35.55
0 -1 5 824.35 40.33
0 1 6 1560.57 53.33
0 -1 6 1556.78 59.13
0 -1 -6 1575.38 52.96
0 1 7 27.56 8.48
0 -1 7 28.35 9.39
0 -1 -7 33.12 9.50
0 1 8 148.34 19.33
0 -1 -8 122.93 18.30
0 -1 8 131.57 20.05
0 -1 9 28.06 10.51
0 1 9 13.98 7.19
0 1 -9 -2.20 7.70
0 -1 -9 17.99 9.39
0 1 10 946.73 55.32
0 -1 10 866.96 57.68
0 -1 -10 924.93 54.24
0 1 -10 775.60 53.88
0 1 11 -14.76 8.93
0 -1 -11 7.97 9.16
0 1 -11 -5.46 9.20
0 -1 -12 78.00 19.26
0 1 -12 124.94 25.09
0 1 -13 101.75 23.80
0 -1 -13 83.67 20.47
0 1 -14 56.36 20.69
0 -1 -14 11.20 11.45
0 -1 -15 -5.21 10.60
0 1 -15 -45.46 18.98
0 -1 -16 -7.17 10.70
0 1 -16 1.53 10.31
0 2 0 7663.99 83.53
0 -2 0 7925.82 85.60
0 2 -1 2925.77 57.20
0 2 1 3112.40 49.65
0 -2 -1 3165.03 50.24
0 -2 1 3040.80 58.85
0 2 -2 5254.67 84.76
0 2 2 5245.85 63.36
0 -2 -2 5332.75 65.27
0 2 3 109.93 10.92
0 -2 -3 104.02 9.95
0 2 -3 106.01 13.64
0 2 4 573.64 26.47
0 -2 -4 568.87 27.24
0 2 -4 577.32 33.41
0 2 5 146.42 14.97
0 -2 -5 138.52 15.17
0 2 -5 151.62 18.92
0 -2 5 152.33 19.47
0 -2 -6 370.05 26.32
0 -2 6 322.16 29.74
0 2 6 343.62 24.57
0 2 -6 304.37 28.94
0 -2 -7 2109.07 67.08
0 2 7 1974.16 64.18
0 -2 7 2128.10 80.04
0 2 -7 2099.83 78.45
0 -2 8 272.32 30.55
0 -2 -8 252.51 25.52
0 2 8 273.89 25.77
0 -2 9 571.45 46.97
0 2 -9 538.70 44.59
0 -2 -9 514.90 38.21
0 2 9 551.05 38.98
0 2 -9 508.81 43.57
0 2 10 9.95 7.16
0 2 -10 5.75 6.90
0 -2 -10 14.25 8.56
0 2 11 13.87 8.62
0 -2 -11 2.71 8.61
0 2 -11 3.74 8.90
0 -2 -12 45.40 14.62
0 2 -12 36.06 15.19
0 -2 -13 70.67 18.59
0 2 -13 129.73 27.97
0 2 -14 207.06 36.46
0 -2 -14 277.79 37.61
0 -2 -15 31.35 16.77
0 2 -15 38.08 17.47
0 2 -16 66.96 23.38
0 -2 -16 65.28 21.14
0 3 0 0.26 3.94
0 -3 0 0.40 3.54
0 3 -1 1288.67 45.16
0 -3 -1 1223.16 39.49
0 3 1 1247.11 39.27
0 -3 1 1318.10 45.80
0 3 2 1411.21 40.16
0 -3 -2 1384.71 40.39
0 -3 2 1354.22 49.59
0 3 -2 1410.06 50.78
0 -3 -3 286.23 18.56
0 3 -3 317.18 25.93
0 3 3 295.31 20.46
0 3 -3 329.27 26.77
0 3 4 39.88 8.56
0 -3 -4 36.58 7.58
0 3 -4 15.28 6.48
0 -3 -5 917.45 36.17
0 3 5 901.72 38.63
0 3 -5 941.54 50.49
0 3 -6 314.99 31.39
0 3 6 342.33 25.29
0 -3 -6 321.88 23.19
0 3 -6 367.57 33.54
0 3 7 32.10 8.78
0 3 -7 44.22 15.09
0 3 -7 23.24 11.39
0 -3 -7 31.19 9.13
0 3 8 959.03 47.81
0 3 -8 874.91 58.28
0 3 -8 944.73 58.52
0 -3 -8 894.51 48.08
0 3 -9 55.66 16.24
0 3 9 64.89 14.38
0 -3 -9 56.35 14.00
0 3 -10 25.39 13.16
0 -3 -10 16.63 8.29
0 3 10 24.46 9.96
0 3 11 901.27 56.10
0 -3 -11 942.94 58.81
0 3 -11 954.94 67.96
0 -3 -12 47.35 16.64
0 3 -12 14.37 10.91
0 -3 -13 34.99 14.61
0 3 -13 7.40 10.23
0 3 -14 132.50 30.42
0 -3 -14 76.91 20.21
0 3 -15 37.05 17.28
0 -3 -15 41.13 15.17
0 -4 0 838.66 40.44
0 4 0 886.77 40.64
0 -4 1 526.99 33.45
0 4 1 522.19 29.85
0 4 -1 553.58 33.97
0 -4 -1 474.22 28.85
0 -4 -2 452.61 27.38
0 4 -2 376.45 29.86
0 -4 2 397.48 31.08
0 4 2 417.14 25.59
0 -4 -3 438.26 26.40
0 4 3 393.15 24.43
0 4 -3 462.01 34.81
0 -4 -4 418.97 26.06
0 4 -4 441.55 35.99
0 4 4 431.94 28.04
0 4 -4 410.79 34.21
0 -4 -5 1760.20 54.18
0 4 5 1739.58 58.36
0 4 -5 1863.10 77.18
0 4 -5 1964.40 79.44
0 -4 -6 11.61 6.17
0 4 -6 5.04 8.68
0 4 6 20.47 7.34
0 4 -6 11.81 9.60
0 4 -7 262.32 32.66
0 -4 -7 302.29 24.71
0 4 7 269.46 25.29
0 4 -7 304.21 34.44
0 4 8 59.86 12.83
0 -4 -8 40.26 10.58
0 4 -8 45.55 15.05
0 4 -9 287.96 37.18
0 -4 -9 367.18 30.73
0 4 9 293.99 28.94
0 4 10 91.25 17.98
0 4 -10 81.84 21.52
0 -4 -10 107.58 18.02
0 4 -11 781.25 65.21
0 -4 -11 705.05 46.83
0 4 11 632.29 47.42
0 4 -12 12.93 10.25
0 -4 -12 15.57 10.71
0 4 -13 102.38 26.82
0 -4 -13 110.20 21.12
0 -4 -14 73.80 18.14
0 4 -14 47.74 22.02
0 -5 0 -0.56 4.89
0 5 0 4.47 5.01
0 -5 1 2020.26 72.09
0 -5 -1 1918.45 65.74
0 5 1 1964.13 65.34
0 5 -1 1911.50 70.00
0 -5 -2 27.64 8.61
0 5 -2 25.95 10.53
0 5 -2 22.54 9.02
0 5 2 27.50 8.38
0 5 3 695.80 36.53
0 5 -3 765.43 48.72
0 5 -3 705.87 48.27
0 -5 -3 652.14 36.47
0 5 -4 11.18 8.78
0 -5 -4 -1.24 4.90
0 5 4 -1.24 5.35
0 5 -4 0.56 6.53
0 5 -5 427.55 40.23
0 5 5 396.30 30.38
0 5 -5 358.62 36.96
0 -5 -5 417.56 28.97
0 5 6 6.00 4.41
0 5 -6 8.56 10.03
0 -5 -6 8.57 6.12
0 5 -7 116.44 23.06
0 5 7 114.77 17.24
0 -5 -7 108.97 15.66
0 5 -8 61.59 18.44
0 5 8 62.96 13.24
0 -5 -8 84.73 14.50
0 5 9 2.37 4.64
0 5 -9 2.31 8.37
0 -5 -9 3.90 5.16
0 5 -10 55.06 19.14
0 -5 -10 73.84 15.92
0 5 10 59.12 15.60
0 -5 -11 -1.34 8.03
0 5 -11 38.83 18.37
0 5 -12 23.83 13.33
0 5 -13 194.86 39.43
0 6 0 494.29 37.87
0 -6 0 495.55 38.37
0 -6 -1 179.25 22.74
0 6 1 179.14 22.52
0 6 -1 206.00 25.60
0 6 2 36.47 10.44
0 6 -2 62.97 15.11
0 6 -2 40.34 12.64
0 -6 -2 49.08 12.26
0 6 3 519.39 34.94
0 -6 -3 599.83 38.59
0 6 -3 548.13 45.29
0 6 -3 678.51 50.99
0 6 4 131.28 19.06
0 6 -4 128.29 24.12
0 -6 -4 149.99 19.19
0 6 -5 98.82 22.45
0 -6 -5 87.17 14.24
0 6 5 92.89 16.31
0 6 6 13.22 7.04
0 -6 -6 10.58 7.22
0 6 -6 -7.65 10.55
0 6 7 82.38 16.21
0 6 -7 94.51 22.69
0 -6 -7 122.38 17.75
0 6 -8 11.32 11.16
0 -6 -8 12.72 7.57
0 6 -9 424.09 49.57
0 -6 -9 402.07 32.06
0 6 -10 10.45 11.43
0 6 -11 97.61 25.78
0 7 0 10.80 9.91
0 -7 -1 308.94 32.07
0 7 -1 215.51 29.56
0 7 1 206.91 26.16
0 7 -1 206.27 28.42
0 7 2 4.49 6.79
0 -7 -2 7.16 6.86
0 7 -2 5.57 9.59
0 7 -3 10.67 9.18
0 7 3 28.46 10.03
0 -7 -4 71.21 14.61
0 7 -4 85.62 20.90
0 -7 -5 25.05 8.31
0 7 -5 29.36 13.99
0 7 -6 373.63 44.45
0 7 -7 31.60 15.91
0 7 -8 49.75 19.37
0 7 -9 28.02 15.32
0 8 0 236.04 32.93
0 8 -1 5.72 9.38
0 8 1 -11.17 9.14
0 8 -2 150.12 27.98
0 8 -3 -1.84 10.09
0 8 -4 77.76 22.05
0 8 -5 45.68 19.28
0 8 -6 34.71 17.03
1 0 -16 54.15 21.83
1 0 -15 1.84 8.73
1 0 -14 65.55 20.69
1 0 -13 -4.46 9.38
1 0 -12 1211.25 71.37
1 0 -11 -2.61 7.35
-1 0 10 505.17 41.96
1 0 -10 508.47 41.56
1 0 -9 2.32 6.02
-1 0 9 3.61 7.40
1 0 -8 604.33 40.20
-1 0 8 580.17 39.70
-1 0 7 -2.24 5.20
-1 0 6 944.82 43.25
-1 0 5 2.03 4.09
-1 0 4 1290.23 41.57
-1 0 3 2.45 3.53
-1 0 -2 9.73 3.42
1 0 2 8.51 3.88
1 0 3 1.77 3.14
1 0 4 1781.95 48.34
1 0 5 2.11 4.19
-1 0 -5 -0.77 4.49
-1 0 -6 8.63 5.52
1 0 6 3.64 4.10
1 0 7 -0.97 4.53
-1 0 -7 1.09 4.97
1 0 8 1193.31 57.12
-1 0 -8 1101.56 53.90
-1 0 -9 -12.05 8.13
1 0 9 2.19 6.09
1 0 10 327.17 34.70
-1 0 -10 304.94 32.81
-1 0 -11 1.70 7.58
-1 0 -12 490.67 46.23
-1 0 -13 5.39 8.15
-1 0 -14 60.32 20.04
-1 0 -15 -5.06 10.11
-1 0 -16 15.28 15.97
1 -1 -16 227.50 38.02
1 1 -16 194.90 37.17
1 -1 -15 81.45 22.66
1 1 -15 50.06 18.78
1 -1 -14 204.82 33.27
1 1 -14 183.15 32.75
1 1 -13 1.46 8.27
1 -1 -13 14.73 10.96
1 -1 -12 235.48 31.72
1 1 -12 247.44 34.11
1 1 -11 42.36 15.64
-1 1 11 39.67 14.28
1 -1 -11 36.86 12.73
1 1 -10 133.20 23.23
-1 -1 10 101.19 21.60
1 -1 -10 86.83 18.83
-1 1 10 85.77 17.96
1 -1 -9 115.06 19.43
-1 1 9 123.51 19.49
-1 -1 9 122.71 21.34
1 1 -9 117.57 20.48
1 -1 -8 684.26 42.62
-1 -1 8 740.75 46.58
-1 1 8 672.14 42.03
1 -1 -7 16.36 8.10
-1 1 7 28.54 9.24
-1 -1 7 27.52 9.77
1 -1 -6 4.73 4.88
-1 1 6 8.73 5.16
-1 -1 6 6.74 6.52
1 -1 -5 1021.63 41.22
-1 -1 5 1034.56 43.74
-1 1 5 1026.86 39.70
-1 -1 4 1727.22 50.82
-1 1 4 1627.97 45.15
-1 1 3 1907.40 44.37
-1 -1 3 1841.96 46.27
-1 1 2 4180.01 58.84
-1 -1 2 4119.00 60.36
-1 -1 1 312.79 13.38
-1 1 1 308.43 14.41
-1 1 0 1716.25 34.92
-1 1 -1 1782.64 39.39
-1 1 -2 674.89 27.36
-1 -1 -2 688.50 17.81
1 1 2 666.09 17.78
-1 -1 -3 3597.10 52.32
-1 1 -3 3626.64 69.72
1 1 3 3541.75 51.98
-1 1 -4 2737.70 66.72
1 1 4 2722.36 54.62
-1 -1 -4 2695.14 54.21
1 -1 4 2769.10 69.10
-1 -1 -5 61.17 9.68
-1 1 -5 77.93 13.15
1 -1 5 75.52 13.06
1 1 5 61.88 10.10
1 -1 6 13.54 6.85
1 1 6 7.04 4.87
-1 -1 -6 18.84 7.35
1 -1 7 11.80 8.22
-1 -1 -7 3.16 4.50
1 1 7 3.90 4.46
1 -1 8 348.96 33.01
-1 -1 -8 258.55 25.35
-1 1 -8 266.34 28.60
1 1 8 286.94 26.63
1 -1 9 61.28 16.06
1 1 9 59.43 14.08
-1 1 -9 45.03 13.62
-1 -1 -9 69.31 14.72
1 1 10 246.29 28.93
-1 -1 -10 192.51 25.60
-1 1 -10 231.80 30.31
1 -1 10 201.58 29.26
1 1 11 16.12 9.22
-1 1 -11 1.98 7.42
-1 -1 -11 18.14 11.77
-1 1 -12 0.39 10.86
-1 -1 -12 5.41 9.63
-1 1 -13 33.05 24.81
-1 -1 -13 25.92 15.09
-1 -1 -14 195.35 32.46
-1 1 -14 221.10 36.45
-1 1 -15 6.35 13.15
-1 -1 -15 -2.99 11.57
-1 1 -16 76.59 25.03
-1 -1 -16 81.49 23.72
1 -2 -16 54.21 21.92
1 2 -16 33.38 14.66
1 2 -15 23.48 18.09
1 -2 -15 6.16 13.01
1 -2 -14 20.66 11.84
1 2 -14 89.00 23.70
1 2 -13 49.75 17.91
1 -2 -13 29.67 13.57
1 2 -12 197.71 31.86
1 -2 -12 166.17 26.92
-1 2 11 39.47 12.79
1 2 -11 30.20 12.46
1 -2 -11 29.18 13.46
1 -2 -10 991.35 58.21
-1 2 10 1053.18 58.37
1 2 -10 973.94 61.43
-1 2 9 96.79 17.43
1 2 -9 113.98 21.29
1 -2 -9 100.68 18.56
-1 -2 9 113.02 21.96
1 -2 -8 -2.01 5.82
-1 2 8 9.46 7.08
-1 -2 8 1.93 7.49
-1 2 7 493.02 32.95
-1 -2 7 515.59 38.96
1 -2 -7 472.97 33.81
-1 2 6 220.05 20.80
-1 -2 6 182.40 21.99
1 -2 -6 208.42 20.75
-1 2 5 2789.96 68.61
-1 -2 5 2845.14 79.09
1 -2 -5 2893.26 70.83
-1 -2 4 3.79 4.69
1 -2 -4 4.06 4.43
-1 2 4 8.71 4.88
-1 -2 3 904.03 37.75
-1 2 3 887.42 33.91
1 -2 -3 880.45 32.04
-1 2 2 7.80 4.14
1 -2 -2 3.86 3.65
1 2 -2 -1.35 3.10
1 2 -2 -1.67 4.17
1 2 -1 703.36 26.22
1 2 -1 658.35 25.17
-1 2 1 674.60 27.23
1 -2 -1 663.57 27.07
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13 2 -12 64.42 23.76
13 -2 -11 7.67 10.29
13 2 -11 34.94 16.22
13 -2 -10 291.29 43.74
13 2 -10 252.00 38.33
13 -2 -9 21.01 12.54
13 2 -9 -18.61 12.25
13 -2 -8 108.01 26.06
13 2 -8 170.37 29.46
13 2 -7 37.13 14.99
13 -2 -7 31.78 14.42
13 2 -6 19.70 9.59
13 -2 -6 5.62 10.23
13 2 -5 124.83 22.73
13 -2 -5 147.59 29.09
-13 -2 5 105.41 20.16
13 2 -4 20.33 11.94
13 -2 -4 10.07 11.72
-13 -2 4 12.10 9.16
-13 -2 3 359.01 32.76
13 2 -3 347.60 35.25
13 -2 -3 368.19 44.58
-13 -2 2 2.67 6.47
13 2 -2 4.92 6.96
13 -2 -2 -8.61 9.62
13 -2 -1 179.86 31.24
13 2 -1 199.89 25.39
13 -2 0 302.25 40.08
13 2 0 314.92 30.95
13 -2 1 161.31 30.79
13 2 1 189.79 24.09
13 -2 2 396.53 47.54
13 2 2 313.51 30.12
13 2 3 15.25 9.83
13 -2 3 27.86 12.35
13 -2 4 182.45 33.13
13 -2 5 -1.10 8.58
13 -2 6 162.28 31.94
-13 2 -6 198.07 36.27
13 -3 -11 152.42 34.28
13 3 -11 116.38 26.22
13 -3 -10 6.68 14.42
13 -3 -9 264.56 43.02
13 3 -9 218.41 34.05
13 -3 -8 11.63 13.38
13 3 -8 36.38 15.61
13 -3 -7 85.11 24.54
13 3 -7 95.47 20.98
13 3 -6 113.56 22.28
13 -3 -6 151.53 30.92
13 3 -5 10.06 8.24
13 -3 -5 19.77 15.61
13 3 -4 163.93 23.95
13 -3 -4 145.50 31.00
13 3 -3 48.91 12.89
13 -3 -3 21.39 13.84
13 -3 -2 191.34 34.59
13 3 -2 118.85 19.01
13 -3 -1 73.90 22.93
13 -3 0 242.78 38.83
13 -3 1 64.46 22.31
13 -3 2 170.53 33.83
13 -3 3 551.04 58.52
13 -3 4 28.35 15.22
13 -3 5 210.02 37.67
13 4 -10 -4.68 10.78
13 -4 -10 4.20 12.87
13 -4 -9 57.38 23.24
13 -4 -8 50.91 22.66
13 4 -8 25.29 12.27
13 -4 -7 247.72 41.14
13 4 -7 240.62 32.62
13 4 -6 15.90 9.28
13 -4 -6 13.85 16.17
13 4 -5 31.54 11.71
13 -4 -5 73.70 23.70
13 4 -4 6.90 6.86
13 -4 -4 -6.50 15.39
13 -4 -3 635.25 64.46
13 -4 -2 -6.49 11.79
13 -4 -1 797.35 72.59
13 -4 0 3.13 12.58
13 -4 1 340.31 48.47
13 -4 2 -22.79 16.46
13 -4 3 15.64 14.71
13 -5 -6 25.61 14.88
13 -5 -5 5.02 11.48
13 -5 -4 22.58 15.83
13 -5 -3 140.32 33.10
13 -5 -2 17.49 14.43
13 -5 -1 29.28 15.02
13 -5 0 12.35 12.55
14 0 -12 84.78 24.87
14 0 -11 17.90 13.29
14 0 -10 23.05 16.03
14 0 -9 -23.78 14.37
14 0 -8 129.58 27.30
14 0 -7 1.58 8.70
14 0 -6 -1.34 10.09
14 0 -5 2.95 10.55
14 0 -4 555.72 51.97
14 0 -3 0.29 7.65
14 0 -2 180.91 28.98
14 0 -1 -13.98 10.08
14 0 0 371.55 40.99
14 0 1 9.10 9.41
14 0 2 202.07 30.89
14 0 3 -9.79 9.54
-14 0 -4 79.05 20.81
14 0 4 58.13 18.33
-14 0 -5 26.82 13.34
14 0 5 -18.49 11.31
14 -1 -12 129.58 31.94
14 1 -12 114.62 28.13
14 -1 -11 -25.10 16.00
14 1 -11 20.11 13.42
14 1 -10 217.71 37.12
14 -1 -10 220.31 39.39
14 1 -9 12.32 13.43
14 -1 -9 4.73 9.02
14 1 -8 128.76 27.29
14 -1 -8 136.45 29.96
14 1 -7 41.08 16.87
14 -1 -7 58.37 20.26
14 1 -6 145.31 27.23
14 -1 -6 161.02 30.95
14 1 -5 -2.17 9.34
14 -1 -5 -5.46 8.93
14 1 -4 193.40 29.87
14 -1 -4 313.14 40.79
14 1 -3 140.12 25.09
14 -1 -3 172.28 30.51
14 1 -2 6.32 7.35
14 -1 -2 -1.01 8.83
14 -1 -1 49.33 17.91
14 1 -1 88.73 19.68
14 1 0 132.63 23.41
14 -1 0 151.43 29.06
14 -1 1 35.75 15.41
14 1 1 23.86 10.29
14 -1 2 118.68 25.49
14 1 2 94.84 20.00
14 -1 3 12.09 11.62
14 1 3 4.11 7.78
14 1 4 94.51 19.83
14 -1 4 128.26 26.23
14 -1 5 30.60 13.46
-14 1 -5 10.89 9.94
14 -2 -11 151.12 34.14
14 2 -11 151.04 33.14
14 -2 -10 10.40 14.19
14 2 -10 12.04 10.17
14 2 -9 71.51 21.27
14 -2 -9 99.14 26.98
14 2 -8 19.62 13.01
14 -2 -8 28.34 16.30
14 2 -7 18.13 12.76
14 -2 -7 23.45 14.99
14 2 -6 6.47 7.27
14 -2 -6 5.50 9.13
14 2 -5 122.60 23.20
14 -2 -5 139.21 29.97
14 2 -4 100.29 20.60
14 -2 -4 154.11 30.58
14 2 -3 3.68 7.07
14 -2 -3 -8.09 10.57
14 2 -2 189.75 26.20
14 -2 -2 205.39 36.03
14 -2 -1 22.78 15.21
14 2 -1 0.94 6.58
14 2 0 104.65 19.47
14 -2 0 131.31 26.97
14 -2 1 -15.03 12.64
14 2 1 -2.07 6.95
14 -2 2 55.29 19.60
14 -2 3 24.03 16.59
14 -2 4 27.16 15.16
14 -3 -10 66.16 25.53
14 3 -10 68.67 20.77
14 -3 -9 37.30 19.77
14 3 -9 3.26 8.69
14 3 -8 10.79 11.46
14 -3 -8 36.67 18.77
14 3 -7 13.11 10.33
14 -3 -7 2.32 10.98
14 3 -6 64.98 17.41
14 -3 -6 79.89 24.39
14 3 -5 110.00 21.71
14 -3 -5 122.26 29.37
14 3 -4 88.74 18.18
14 -3 -4 108.04 27.22
14 3 -3 296.69 31.64
14 -3 -3 315.09 45.08
14 -3 -2 42.12 18.34
14 3 -2 44.63 13.26
14 -3 -1 296.98 43.52
14 -3 0 5.64 12.17
14 -3 1 96.29 26.04
14 -3 2 -12.41 13.23
14 -3 3 200.77 38.06
14 4 -7 118.69 24.02
14 -4 -7 68.31 24.22
14 4 -6 -11.08 8.95
14 -4 -6 24.72 16.22
14 -4 -5 83.64 25.33
14 -4 -4 7.53 16.25
14 -4 -3 11.32 13.95
14 -4 -2 45.87 22.67
14 -4 -1 78.75 22.59
14 -4 0 14.55 12.92
14 -4 1 34.04 19.45
15 0 -10 175.89 34.49
15 0 -9 -0.31 8.83
15 0 -8 300.94 43.34
15 0 -7 4.09 12.26
15 0 -6 572.93 56.68
15 0 -5 -11.41 10.85
15 0 -4 169.70 30.66
15 0 -3 1.76 8.62
15 0 -2 35.30 14.03
15 0 -1 22.11 12.44
15 0 0 13.10 11.24
15 0 1 5.64 13.03
15 0 2 162.08 28.97
15 0 3 16.04 11.55
15 1 -10 41.25 21.01
15 -1 -10 37.10 18.02
15 1 -9 111.79 27.01
15 -1 -9 78.35 26.13
15 1 -8 135.10 28.28
15 -1 -8 105.88 27.41
15 1 -7 23.30 12.09
15 -1 -7 50.75 19.71
15 1 -6 359.30 43.30
15 -1 -6 450.89 52.07
15 1 -5 8.71 10.23
15 -1 -5 22.34 14.84
15 1 -4 366.86 42.01
15 -1 -4 416.59 49.74
15 1 -3 1.14 9.16
15 -1 -3 20.22 12.15
15 1 -2 249.37 34.22
15 -1 -2 263.31 39.08
15 1 -1 12.53 10.41
15 -1 -1 -1.30 12.40
15 1 0 145.10 25.75
15 -1 0 158.03 30.04
15 -1 1 14.31 10.74
15 1 1 25.79 12.34
15 1 2 64.32 18.26
15 -1 2 47.16 16.39
15 -1 3 -25.00 14.52
15 2 -9 25.83 12.94
15 -2 -9 6.25 11.76
15 2 -8 24.04 14.08
15 -2 -8 52.53 22.81
15 2 -7 5.34 9.07
15 -2 -7 -17.05 13.93
15 2 -6 224.33 33.48
15 -2 -6 260.18 41.45
15 2 -5 272.76 35.97
15 -2 -5 290.73 43.63
15 2 -4 -1.79 8.70
15 -2 -4 1.93 9.52
15 2 -3 193.09 28.57
15 -2 -3 243.15 40.32
15 -2 -2 13.77 11.95
15 2 -2 -8.07 8.44
15 2 -1 51.77 15.48
15 -2 -1 104.91 26.12
15 -2 0 131.07 29.57
15 -2 1 58.57 18.80
15 -2 2 163.50 33.04
15 3 -7 142.43 27.31
15 -3 -7 267.43 44.46
15 3 -6 109.81 22.86
15 -3 -6 148.03 32.78
15 3 -5 17.67 10.25
15 -3 -5 46.34 20.69
15 3 -4 138.39 27.15
15 -3 -4 156.39 34.08
15 -3 -3 29.77 15.83
15 -3 -2 21.39 13.48
15 -3 -1 164.33 34.00
15 -3 0 89.11 25.64
16 0 -8 97.90 26.33
16 0 -7 -4.48 9.70
16 0 -6 21.77 16.58
16 0 -5 6.99 11.05
16 0 -4 290.02 40.16
16 0 -3 21.85 13.25
16 0 -2 307.84 41.09
16 0 -1 22.39 12.73
16 0 0 170.59 30.70
16 1 -8 154.53 35.30
16 -1 -8 91.90 26.13
16 1 -7 40.38 16.92
16 -1 -7 30.53 17.08
16 1 -6 96.87 23.07
16 -1 -6 93.87 25.90
16 1 -5 21.92 11.49
16 -1 -5 34.26 17.37
16 1 -4 51.61 17.89
16 -1 -4 62.24 22.69
16 1 -3 9.68 10.82
16 -1 -3 14.23 11.68
16 -1 -2 34.18 15.09
16 1 -2 56.13 18.11
16 1 -1 9.80 17.34
16 -1 -1 18.05 14.41
16 1 0 61.91 18.13
16 -1 0 54.21 18.36
16 2 -6 166.39 30.21
16 -2 -6 175.92 36.37
16 2 -5 51.08 15.99
16 -2 -5 31.52 17.05
16 2 -4 133.90 24.73
16 -2 -4 95.01 27.33
16 -2 -3 -4.13 10.10
16 2 -3 3.27 9.41
16 -2 -2 158.85 32.43
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 619
_shelx_res_file
;
TITL w_a.res in P2(1)/c
w.res
created by SHELXL-2018/3 at 09:36:50 on 13-Sep-2019
REM Old TITL W in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.119, Rweak 0.005, Alpha 0.032, Orientation as input
REM Formula found by SHELXT: C14 N5 O2 Co
CELL 0.71073 13.3368 6.8727 13.6015 90 103.478 90
ZERR 4 0.0008 0.0004 0.001 0 0.007 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Co N O
UNIT 44 32 4 24 16
L.S. 20
PLAN 5
BOND $H
list 4
fmap 2 53
acta
REM
REM
REM
WGHT 0.031900 0.663400
FVAR 0.59403
CO1 3 0.753596 0.694506 0.527453 11.00000 0.01562 0.02248 =
0.02726 -0.00205 0.00539 -0.00139
O2 5 0.769172 -0.184674 0.400669 11.00000 0.02476 0.03460 =
0.03149 0.01259 0.00965 0.01176
O1 5 0.741575 0.017122 0.272111 11.00000 0.02734 0.03160 =
0.03692 0.01211 0.01776 0.00872
O4 5 0.661125 0.478450 0.492001 11.00000 0.02340 0.02699 =
0.04809 -0.01141 0.00833 -0.00548
O3 5 0.774864 0.275388 0.453743 11.00000 0.01461 0.05188 =
0.06127 -0.02086 0.01345 -0.00662
N2 4 0.315408 0.124017 0.392188 11.00000 0.01514 0.02495 =
0.02143 -0.00095 0.00573 -0.00294
N1 4 0.339867 -0.155172 0.318805 11.00000 0.02061 0.02591 =
0.03070 -0.00876 0.00796 -0.00531
AFIX 43
H1 2 0.326047 -0.266046 0.289464 11.00000 -1.20000
AFIX 0
N4 4 0.900413 0.692751 0.605281 11.00000 0.01415 0.03207 =
0.03265 0.00322 0.00468 -0.00102
C4 1 0.686189 0.318802 0.454433 11.00000 0.01967 0.02326 =
0.02282 -0.00141 0.00678 -0.00687
C7 1 0.435050 -0.065518 0.343194 11.00000 0.02004 0.01991 =
0.01965 -0.00016 0.00552 -0.00348
C6 1 0.418829 0.111012 0.389215 11.00000 0.01750 0.02004 =
0.02012 0.00197 0.00598 -0.00075
C8 1 0.531938 -0.121525 0.332152 11.00000 0.02288 0.01857 =
0.02615 -0.00327 0.00693 0.00304
AFIX 43
H8 2 0.541882 -0.239926 0.302707 11.00000 -1.20000
AFIX 0
N3 4 1.066746 0.720560 0.651118 11.00000 0.01592 0.06212 =
0.04310 0.00889 0.00826 -0.00360
AFIX 43
H3 2 1.129713 0.736543 0.647408 11.00000 -1.20000
AFIX 0
C1 1 0.715752 -0.054599 0.345628 11.00000 0.02218 0.01750 =
0.02385 -0.00531 0.00668 -0.00183
C3 1 0.598617 0.184799 0.413225 11.00000 0.01838 0.02328 =
0.01992 0.00047 0.00463 -0.00122
C9 1 0.273108 -0.037644 0.349263 11.00000 0.01903 0.02923 =
0.02795 -0.00120 0.00524 -0.00193
AFIX 43
H9 2 0.203572 -0.067057 0.340978 11.00000 -1.20000
AFIX 0
C2 1 0.612905 0.005101 0.366509 11.00000 0.01781 0.02232 =
0.01869 0.00409 0.00297 0.00240
C5 1 0.500793 0.236102 0.424002 11.00000 0.02034 0.01958 =
0.02401 -0.00029 0.00409 -0.00112
AFIX 43
H5 2 0.490570 0.353422 0.454314 11.00000 -1.20000
AFIX 0
N5 4 1.036104 0.688800 0.739282 11.00000 0.02597 0.06781 =
0.03886 0.00829 0.00324 -0.00590
N6 4 0.992080 0.748990 0.475992 11.00000 0.02973 0.08364 =
0.03788 0.01043 0.01611 0.00134
AFIX 93
H6A 2 1.051093 0.765185 0.461830 11.00000 -1.20000
H6B 2 0.936808 0.749236 0.428430 11.00000 -1.20000
AFIX 0
C10 1 0.986256 0.723396 0.572078 11.00000 0.02280 0.03108 =
0.03752 0.00633 0.00986 0.00271
C11 1 0.936704 0.673424 0.707344 11.00000 0.02561 0.05471 =
0.03364 0.01020 0.00661 -0.00150
AFIX 43
H11 2 0.893449 0.650912 0.750793 11.00000 -1.20000
AFIX 0
HKLF 4
REM w_a.res in P2(1)/c
REM wR2 = 0.0978, GooF = S = 1.027, Restrained GooF = 1.027 for all data
REM R1 = 0.0468 for 1839 Fo > 4sig(Fo) and 0.0712 for all 2475 data
REM 199 parameters refined using 0 restraints
END
WGHT 0.0319 0.6634
REM Highest difference peak 0.454, deepest hole -0.434, 1-sigma level 0.093
Q1 1 0.7090 0.8006 0.5049 11.00000 0.05 0.42
Q2 1 0.9952 0.8202 0.7385 11.00000 0.05 0.41
Q3 1 0.8365 0.6667 0.5682 11.00000 0.05 0.40
Q4 1 0.7388 -0.2982 0.4157 11.00000 0.05 0.38
Q5 1 0.4659 -0.0844 0.2976 11.00000 0.05 0.37
;
_shelx_res_checksum 55129
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
Co Co1 0.75360(3) 0.69451(6) 0.52745(4) 0.02172(16) Uani d 1 . .
O O2 0.76917(18) -0.1847(3) 0.40067(19) 0.0298(6) Uani d 1 . .
O O1 0.74157(18) 0.0171(3) 0.27211(19) 0.0303(6) Uani d 1 . .
O O4 0.66113(18) 0.4785(3) 0.4920(2) 0.0328(6) Uani d 1 . .
O O3 0.77486(18) 0.2754(4) 0.4537(2) 0.0418(7) Uani d 1 . .
N N2 0.3154(2) 0.1240(4) 0.3922(2) 0.0203(6) Uani d 1 . .
N N1 0.3399(2) -0.1552(4) 0.3188(2) 0.0254(7) Uani d 1 . .
H H1 0.326047 -0.266046 0.289464 0.030 Uiso calc 1 . .
N N4 0.9004(2) 0.6928(4) 0.6053(2) 0.0264(7) Uani d 1 . .
C C4 0.6862(3) 0.3188(5) 0.4544(3) 0.0216(8) Uani d 1 . .
C C7 0.4351(2) -0.0655(5) 0.3432(2) 0.0197(7) Uani d 1 . .
C C6 0.4188(2) 0.1110(5) 0.3892(2) 0.0190(7) Uani d 1 . .
C C8 0.5319(2) -0.1215(5) 0.3322(3) 0.0223(8) Uani d 1 . .
H H8 0.541882 -0.239926 0.302707 0.027 Uiso calc 1 . .
N N3 1.0667(2) 0.7206(5) 0.6511(3) 0.0402(9) Uani d 1 . .
H H3 1.129713 0.736543 0.647408 0.048 Uiso calc 1 . .
C C1 0.7158(3) -0.0546(5) 0.3456(3) 0.0210(8) Uani d 1 . .
C C3 0.5986(2) 0.1848(5) 0.4132(2) 0.0205(7) Uani d 1 . .
C C9 0.2731(3) -0.0376(5) 0.3493(3) 0.0254(8) Uani d 1 . .
H H9 0.203572 -0.067057 0.340978 0.031 Uiso calc 1 . .
C C2 0.6129(2) 0.0051(5) 0.3665(2) 0.0198(7) Uani d 1 . .
C C5 0.5008(2) 0.2361(5) 0.4240(3) 0.0215(8) Uani d 1 . .
H H5 0.490570 0.353422 0.454314 0.026 Uiso calc 1 . .
N N5 1.0361(2) 0.6888(5) 0.7393(3) 0.0449(9) Uani d 1 . .
N N6 0.9921(3) 0.7490(5) 0.4760(3) 0.0491(10) Uani d 1 . .
H H6A 1.051093 0.765185 0.461830 0.059 Uiso calc 1 . .
H H6B 0.936808 0.749236 0.428430 0.059 Uiso calc 1 . .
C C10 0.9863(3) 0.7234(5) 0.5721(3) 0.0300(9) Uani d 1 . .
C C11 0.9367(3) 0.6734(6) 0.7073(3) 0.0380(10) Uani d 1 . .
H H11 0.893449 0.650912 0.750793 0.046 Uiso calc 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
Co1 0.0156(3) 0.0225(3) 0.0273(3) -0.0014(2) 0.00539(19) -0.0020(2)
O2 0.0248(13) 0.0346(14) 0.0315(15) 0.0118(12) 0.0097(11) 0.0126(12)
O1 0.0273(14) 0.0316(14) 0.0369(16) 0.0087(12) 0.0178(12) 0.0121(12)
O4 0.0234(14) 0.0270(14) 0.0481(17) -0.0055(12) 0.0083(12) -0.0114(13)
O3 0.0146(13) 0.0519(18) 0.061(2) -0.0066(13) 0.0135(13) -0.0209(15)
N2 0.0151(14) 0.0249(15) 0.0214(16) -0.0029(13) 0.0057(12) -0.0010(13)
N1 0.0206(15) 0.0259(16) 0.0307(18) -0.0053(13) 0.0080(13) -0.0088(13)
N4 0.0142(14) 0.0321(17) 0.0327(18) -0.0010(13) 0.0047(13) 0.0032(14)
C4 0.0197(18) 0.0233(18) 0.0228(19) -0.0069(15) 0.0068(14) -0.0014(15)
C7 0.0200(18) 0.0199(17) 0.0197(18) -0.0035(15) 0.0055(14) -0.0002(14)
C6 0.0175(17) 0.0200(17) 0.0201(18) -0.0007(15) 0.0060(14) 0.0020(14)
C8 0.0229(18) 0.0186(17) 0.026(2) 0.0030(16) 0.0069(15) -0.0033(15)
N3 0.0159(16) 0.062(2) 0.043(2) -0.0036(16) 0.0083(15) 0.0089(18)
C1 0.0222(18) 0.0175(17) 0.0239(19) -0.0018(15) 0.0067(15) -0.0053(15)
C3 0.0184(17) 0.0233(18) 0.0199(18) -0.0012(15) 0.0046(14) 0.0005(15)
C9 0.0190(18) 0.0292(19) 0.028(2) -0.0019(16) 0.0052(15) -0.0012(16)
C2 0.0178(17) 0.0223(18) 0.0187(18) 0.0024(15) 0.0030(14) 0.0041(15)
C5 0.0203(18) 0.0196(17) 0.0240(19) -0.0011(15) 0.0041(15) -0.0003(15)
N5 0.0260(18) 0.068(3) 0.039(2) -0.0059(17) 0.0032(16) 0.0083(19)
N6 0.0297(19) 0.084(3) 0.038(2) 0.0013(19) 0.0161(16) 0.010(2)
C10 0.0228(19) 0.031(2) 0.038(2) 0.0027(17) 0.0099(17) 0.0063(18)
C11 0.026(2) 0.055(3) 0.034(2) -0.001(2) 0.0066(17) 0.010(2)
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'
Co Co 0.3494 0.9721 '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'
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
O2 Co1 N2 1_565 3_666 111.64(11) ?
O2 Co1 N4 1_565 . 100.15(11) ?
O4 Co1 O2 . 1_565 107.41(11) ?
O4 Co1 N2 . 3_666 105.49(11) ?
O4 Co1 N4 . . 128.46(11) ?
N4 Co1 N2 . 3_666 103.38(11) ?
C1 O2 Co1 . 1_545 130.8(2) ?
C4 O4 Co1 . . 123.3(2) ?
C6 N2 Co1 . 3_666 129.5(2) ?
C9 N2 Co1 . 3_666 124.0(2) ?
C9 N2 C6 . . 104.9(3) ?
C7 N1 H1 . . 126.4 ?
C9 N1 H1 . . 126.4 ?
C9 N1 C7 . . 107.3(3) ?
C10 N4 Co1 . . 129.0(3) ?
C10 N4 C11 . . 103.3(3) ?
C11 N4 Co1 . . 127.6(3) ?
O4 C4 C3 . . 115.0(3) ?
O3 C4 O4 . . 123.5(3) ?
O3 C4 C3 . . 121.4(3) ?
N1 C7 C6 . . 105.3(3) ?
N1 C7 C8 . . 132.6(3) ?
C8 C7 C6 . . 122.1(3) ?
N2 C6 C7 . . 109.0(3) ?
C5 C6 N2 . . 131.2(3) ?
C5 C6 C7 . . 119.8(3) ?
C7 C8 H8 . . 121.2 ?
C2 C8 C7 . . 117.5(3) ?
C2 C8 H8 . . 121.2 ?
N5 N3 H3 . . 124.4 ?
C10 N3 H3 . . 124.4 ?
C10 N3 N5 . . 111.1(3) ?
O2 C1 C2 . . 119.0(3) ?
O1 C1 O2 . . 122.3(3) ?
O1 C1 C2 . . 118.6(3) ?
C2 C3 C4 . . 122.0(3) ?
C5 C3 C4 . . 118.4(3) ?
C5 C3 C2 . . 119.6(3) ?
N2 C9 N1 . . 113.5(3) ?
N2 C9 H9 . . 123.2 ?
N1 C9 H9 . . 123.2 ?
C8 C2 C1 . . 115.8(3) ?
C8 C2 C3 . . 121.5(3) ?
C3 C2 C1 . . 122.6(3) ?
C6 C5 C3 . . 119.4(3) ?
C6 C5 H5 . . 120.3 ?
C3 C5 H5 . . 120.3 ?
C11 N5 N3 . . 102.1(3) ?
H6A N6 H6B . . 120.0 ?
C10 N6 H6A . . 120.0 ?
C10 N6 H6B . . 120.0 ?
N3 C10 N4 . . 108.5(3) ?
N3 C10 N6 . . 124.8(4) ?
N6 C10 N4 . . 126.7(3) ?
N4 C11 H11 . . 122.5 ?
N5 C11 N4 . . 115.1(4) ?
N5 C11 H11 . . 122.5 ?
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
Co1 O2 1_565 1.968(2) ?
Co1 O4 . 1.919(2) ?
Co1 N2 3_666 2.016(3) ?
Co1 N4 . 1.997(3) ?
O2 C1 . 1.272(4) ?
O1 C1 . 1.234(4) ?
O4 C4 . 1.287(4) ?
O3 C4 . 1.222(4) ?
N2 C6 . 1.392(4) ?
N2 C9 . 1.319(4) ?
N1 H1 . 0.8600 ?
N1 C7 . 1.380(4) ?
N1 C9 . 1.337(4) ?
N4 C10 . 1.342(5) ?
N4 C11 . 1.366(5) ?
C4 C3 . 1.490(5) ?
C7 C6 . 1.405(5) ?
C7 C8 . 1.390(4) ?
C6 C5 . 1.384(4) ?
C8 H8 . 0.9300 ?
C8 C2 . 1.381(5) ?
N3 H3 . 0.8600 ?
N3 N5 . 1.372(5) ?
N3 C10 . 1.331(5) ?
C1 C2 . 1.521(5) ?
C3 C2 . 1.422(5) ?
C3 C5 . 1.392(5) ?
C9 H9 . 0.9300 ?
C5 H5 . 0.9300 ?
N5 C11 . 1.300(5) ?
N6 H6A . 0.8600 ?
N6 H6B . 0.8600 ?
N6 C10 . 1.339(5) ?
C11 H11 . 0.9300 ?
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
N1 H1 O1 2_645 0.86 1.84 2.675(4) 163 yes
N3 H3 O1 3_766 0.86 2.48 3.104(4) 130 yes
N3 H3 O3 3_766 0.86 2.08 2.811(4) 142 yes
N6 H6A O3 3_766 0.86 2.35 3.036(5) 136 yes
N6 H6B O2 1_565 0.86 2.23 2.946(5) 141 yes
C5 H5 O4 3_666 0.93 2.58 3.312(4) 136 yes
C5 H5 O4 . 0.93 2.37 2.698(4) 100 no
C9 H9 N5 4_465 0.93 2.48 3.332(5) 152 yes
C11 H11 O1 4_566 0.93 2.41 3.215(5) 145 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
Co1 O4 C4 O3 . . . . 13.1(5) ?
Co1 O4 C4 C3 . . . . -168.4(2) ?
C9 N1 C7 C8 . . . . 178.0(4) ?
C9 N1 C7 C6 . . . . -0.2(4) ?
C9 N2 C6 C5 . . . . -179.1(4) ?
Co1 N2 C6 C5 3_666 . . . -13.5(5) ?
C9 N2 C6 C7 . . . . -0.3(4) ?
Co1 N2 C6 C7 3_666 . . . 165.4(2) ?
N1 C7 C6 C5 . . . . 179.3(3) ?
C8 C7 C6 C5 . . . . 0.8(5) ?
N1 C7 C6 N2 . . . . 0.3(4) ?
C8 C7 C6 N2 . . . . -178.2(3) ?
N1 C7 C8 C2 . . . . -179.2(3) ?
C6 C7 C8 C2 . . . . -1.2(5) ?
Co1 O2 C1 O1 1_545 . . . 173.7(2) ?
Co1 O2 C1 C2 1_545 . . . -10.5(4) ?
O3 C4 C3 C5 . . . . 174.7(3) ?
O4 C4 C3 C5 . . . . -3.8(5) ?
O3 C4 C3 C2 . . . . -3.3(5) ?
O4 C4 C3 C2 . . . . 178.2(3) ?
C6 N2 C9 N1 . . . . 0.2(4) ?
Co1 N2 C9 N1 3_666 . . . -166.5(2) ?
C7 N1 C9 N2 . . . . 0.0(4) ?
C7 C8 C2 C3 . . . . 1.1(5) ?
C7 C8 C2 C1 . . . . -175.4(3) ?
C5 C3 C2 C8 . . . . -0.6(5) ?
C4 C3 C2 C8 . . . . 177.4(3) ?
C5 C3 C2 C1 . . . . 175.7(3) ?
C4 C3 C2 C1 . . . . -6.3(5) ?
O1 C1 C2 C8 . . . . 98.3(4) ?
O2 C1 C2 C8 . . . . -77.6(4) ?
O1 C1 C2 C3 . . . . -78.3(4) ?
O2 C1 C2 C3 . . . . 105.8(4) ?
N2 C6 C5 C3 . . . . 178.5(3) ?
C7 C6 C5 C3 . . . . -0.2(5) ?
C2 C3 C5 C6 . . . . 0.1(5) ?
C4 C3 C5 C6 . . . . -177.9(3) ?
C10 N3 N5 C11 . . . . 0.2(4) ?
N5 N3 C10 N6 . . . . -179.1(4) ?
N5 N3 C10 N4 . . . . -0.3(4) ?
C11 N4 C10 N3 . . . . 0.3(4) ?
Co1 N4 C10 N3 . . . . 176.1(2) ?
C11 N4 C10 N6 . . . . 179.1(4) ?
Co1 N4 C10 N6 . . . . -5.1(6) ?
N3 N5 C11 N4 . . . . 0.0(5) ?
C10 N4 C11 N5 . . . . -0.2(5) ?
Co1 N4 C11 N5 . . . . -176.1(3) ?
_cod_database_fobs_code 2243854