#------------------------------------------------------------------------------
#$Date: 2024-07-09 05:14:23 +0300 (Tue, 09 Jul 2024) $
#$Revision: 293330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572119.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_1572119
loop_
_publ_author_name
'Zheng, Yun-Yun'
'Su, De-Sen'
'Yao, Qing-Hua'
'Huang, Min-Min'
_publ_section_title
;
Poly[[\m3-2-(benzotriazol-1-yl)acetato-\k3 O:O′:N
3]chlorido(ethanol-\kO)cobalt(II)]
;
_journal_coeditor_code HB4477
_journal_issue 7
_journal_name_full IUCrData
_journal_paper_doi 10.1107/S2414314624006308
_journal_volume 9
_journal_year 2024
_chemical_formula_iupac '[Co (C8 H6 N3 O2) Cl (C2 H6 O1)]'
_chemical_formula_moiety 'C10 H12 Cl Co N3 O3'
_chemical_formula_sum 'C10 H12 Cl Co N3 O3'
_chemical_formula_weight 316.61
_chemical_name_systematic
Poly[[\m~3~-2-(benzotriazol-1-yl)acetato-\k^3^O:O':N^3^]chlorido(ethanol-\kO)cobalt(II)]
_space_group_crystal_system orthorhombic
_space_group_IT_number 62
_space_group_name_Hall '-P 2ac 2n'
_space_group_name_H-M_alt 'P n m a'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.681(2)
_cell_length_b 18.411(4)
_cell_length_c 13.163(3)
_cell_measurement_reflns_used 39979
_cell_measurement_temperature 223(2)
_cell_measurement_theta_max 27.6
_cell_measurement_theta_min 2.61
_cell_volume 2346.1(9)
_computing_cell_refinement
;
SAINT v6.28A (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT v6.28A (Bruker, 2002)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXD1997 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 223.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type 'Bruker SMART CCD'
_diffrn_measurement_method \w
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0365
_diffrn_reflns_av_unetI/netI 0.0330
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 13580
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.518
_diffrn_reflns_theta_min 1.902
_exptl_absorpt_coefficient_mu 1.694
_exptl_absorpt_correction_T_max 0.859
_exptl_absorpt_correction_T_min 0.745
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour blue
_exptl_crystal_density_diffrn 1.793
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 1288
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.09
_refine_diff_density_max 0.706
_refine_diff_density_min -0.382
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.089
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 184
_refine_ls_number_reflns 3058
_refine_ls_number_restraints 3
_refine_ls_restrained_S_all 1.091
_refine_ls_R_factor_all 0.0564
_refine_ls_R_factor_gt 0.0447
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+2.3224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1156
_refine_ls_wR_factor_ref 0.1201
_reflns_number_gt 2337
_reflns_number_total 3058
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb4477.cif
_cod_data_source_block I
_cod_database_code 1572119
_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
;
-1 0 0 4.80 0.62
-1 0 0 5.57 0.71
-2 0 0 8570.23 277.96
-2 0 0 8556.91 271.94
-3 0 0 0.28 1.50
3 0 0 3.16 1.16
-3 0 0 0.58 0.74
-4 0 0 334.64 13.45
4 0 0 347.47 12.53
-4 0 0 348.31 11.99
5 0 0 0.20 1.39
-5 0 0 -2.61 1.83
-5 0 0 -0.70 0.93
6 0 0 18.69 2.69
-6 0 0 22.03 3.69
-6 0 0 18.95 2.24
-7 0 0 -1.20 2.76
7 0 0 -0.86 1.98
8 0 0 217.64 10.10
-8 0 0 217.49 11.63
-9 0 0 -2.53 3.42
9 0 0 -2.62 2.56
10 0 0 0.48 2.98
-10 0 0 -4.01 3.53
-11 0 0 -0.31 4.28
-12 0 0 73.83 9.24
0 0 1 1.18 0.31
0 0 1 1.58 0.35
-1 0 -1 3587.15 117.18
-1 0 1 3715.13 117.24
-1 0 1 3606.12 114.05
1 0 1 3479.76 113.87
-3 0 1 2683.93 84.58
-3 0 -1 2593.24 87.52
3 0 1 2723.99 84.85
-3 0 1 2750.46 84.76
-3 0 -1 2499.71 84.78
-3 0 1 2665.76 87.57
4 0 1 355.26 12.74
-4 0 1 352.08 12.69
-4 0 1 347.05 11.85
-4 0 -1 345.50 13.61
-4 0 1 326.96 13.47
-4 0 -1 342.33 12.32
-5 0 1 615.06 20.72
-5 0 1 519.82 21.45
-5 0 -1 598.96 21.90
-5 0 1 585.77 19.45
5 0 1 591.58 20.52
-5 0 -1 560.20 19.89
6 0 -1 172.71 7.96
-6 0 1 182.52 9.38
-6 0 -1 184.56 7.77
-6 0 -1 181.71 9.46
-6 0 1 176.38 7.16
6 0 1 183.67 8.32
-7 0 1 47.22 5.32
7 0 1 61.01 4.71
7 0 -1 61.65 4.52
-8 0 1 3.34 3.30
8 0 -1 0.83 2.37
-8 0 -1 2.58 3.15
8 0 1 -0.87 2.20
-9 0 -1 232.93 12.83
9 0 1 227.03 11.11
9 0 -1 226.74 10.80
-9 0 1 223.72 12.71
10 0 1 6.69 3.60
-10 0 1 2.74 4.09
-10 0 -1 6.11 4.32
10 0 -1 4.41 3.33
-11 0 -1 11.39 5.40
-11 0 1 17.48 5.75
11 0 1 19.93 4.74
-12 0 1 23.11 6.74
-12 0 -1 30.77 7.17
0 0 2 2030.71 66.59
0 0 2 2037.80 64.79
1 0 2 1647.05 52.14
-1 0 2 1588.39 51.95
-1 0 2 1649.59 53.65
-2 0 -2 103.59 4.83
-2 0 2 105.68 4.35
2 0 2 103.88 4.56
-2 0 2 106.43 4.92
-3 0 2 2024.43 67.96
-3 0 -2 1983.39 67.81
3 0 2 2068.10 65.82
-3 0 2 2089.31 65.49
-5 0 2 61.15 4.75
-5 0 -2 64.55 4.92
-5 0 2 57.42 4.27
-5 0 2 58.73 3.21
5 0 2 58.98 4.14
6 0 2 457.85 17.48
-6 0 2 479.15 16.08
-6 0 -2 458.61 18.69
-6 0 2 471.24 17.46
-6 0 2 457.12 18.75
7 0 -2 30.92 3.39
-7 0 -2 29.51 4.42
7 0 2 18.78 3.37
-7 0 2 25.19 4.40
-8 0 -2 121.43 8.55
8 0 2 134.35 7.60
-8 0 2 128.47 8.80
9 0 -2 104.51 6.77
-9 0 2 98.49 8.27
-9 0 -2 107.49 8.45
9 0 2 102.34 7.10
10 0 2 112.13 7.89
-10 0 2 110.45 9.19
-10 0 -2 104.46 9.10
-11 0 2 -4.59 4.22
11 0 2 -2.61 3.97
-11 0 -2 -3.34 4.37
-12 0 -2 5.57 5.59
-12 0 2 0.38 5.33
0 0 3 3.06 1.12
0 0 3 3.17 1.01
-1 0 3 366.49 12.80
1 0 3 377.34 13.05
-1 0 3 375.95 13.42
-2 0 3 30.73 2.30
-2 0 3 32.92 2.76
2 0 3 29.99 2.52
3 0 3 37.28 2.95
-3 0 3 38.50 3.28
-3 0 3 45.71 2.91
-3 0 -3 40.03 3.30
-4 0 -3 167.61 8.07
-4 0 3 164.64 8.12
4 0 3 182.83 7.67
-4 0 3 168.90 7.17
-5 0 -3 617.98 23.72
-5 0 3 614.49 23.80
-5 0 3 654.58 22.29
5 0 3 660.97 22.84
6 0 3 11.71 2.66
-6 0 3 6.47 2.79
-6 0 3 10.39 1.73
-6 0 3 5.40 2.90
-6 0 -3 4.01 2.82
-7 0 -3 1310.86 46.86
-7 0 3 1365.81 44.54
-7 0 3 1254.82 46.84
8 0 3 77.25 6.02
-8 0 3 102.23 7.61
-8 0 -3 64.19 6.67
8 0 -3 59.44 5.02
-9 0 3 195.26 12.10
-9 0 -3 236.10 12.72
9 0 3 225.38 11.28
9 0 -3 203.51 10.19
-10 0 3 4.69 4.49
10 0 3 2.44 3.76
-10 0 -3 1.11 4.18
11 0 3 16.97 5.14
-11 0 3 13.76 5.57
-11 0 -3 15.01 5.69
-12 0 -3 13.31 6.40
12 0 3 15.77 6.12
-12 0 3 19.75 6.91
0 0 4 3240.55 106.24
0 0 4 3245.27 103.39
-1 0 4 778.64 26.93
-1 0 4 789.71 26.00
1 0 4 774.84 26.21
2 0 4 108.95 5.29
-2 0 4 114.49 5.13
-2 0 4 113.41 5.58
3 0 4 1742.93 57.30
-3 0 4 1733.06 56.61
-3 0 4 1780.90 59.13
-4 0 4 670.46 25.17
-4 0 4 692.18 23.43
4 0 4 698.12 24.19
-5 0 -4 393.44 16.27
-5 0 4 400.70 16.55
-5 0 4 403.43 14.94
5 0 4 420.48 15.78
7 0 4 25.70 4.02
-7 0 4 25.10 4.37
-7 0 4 24.87 3.76
-7 0 -4 28.32 4.51
-8 0 -4 590.12 24.18
8 0 4 622.48 23.04
-8 0 4 585.45 24.36
-8 0 4 547.05 21.97
-9 0 -4 15.87 4.86
9 0 4 9.89 3.99
-9 0 4 12.13 4.64
-10 0 4 72.22 8.06
-10 0 -4 71.88 7.89
10 0 4 74.44 7.17
-11 0 -4 10.89 5.66
11 0 4 12.35 5.11
-11 0 4 12.19 5.63
-12 0 4 23.41 7.51
12 0 4 18.71 6.37
-12 0 -4 -0.76 6.19
0 0 5 1.24 1.55
0 0 5 0.42 1.24
-1 0 5 170.43 7.28
1 0 5 163.63 7.34
-1 0 5 173.18 7.56
-2 0 5 93.29 4.80
2 0 5 100.77 5.18
-2 0 5 97.97 5.35
-3 0 5 1558.84 53.48
3 0 5 1591.58 51.93
-3 0 5 1561.80 51.16
4 0 5 101.89 5.77
-4 0 5 97.92 5.17
-4 0 5 86.97 5.82
-5 0 5 54.64 4.20
5 0 5 67.34 5.01
-5 0 5 56.53 5.16
-6 0 5 154.50 8.77
6 0 5 139.87 7.83
-6 0 5 139.76 7.31
-7 0 -5 2.55 3.19
-7 0 5 2.52 2.59
-7 0 5 -2.05 2.84
7 0 5 0.65 2.37
-8 0 5 12.41 4.13
8 0 5 7.12 3.31
-8 0 -5 13.09 4.39
9 0 5 113.80 8.31
-9 0 -5 109.25 8.83
-9 0 5 114.78 9.17
-10 0 -5 19.12 5.75
-10 0 5 22.37 5.75
10 0 5 18.87 5.01
11 0 5 8.66 5.05
-11 0 -5 18.15 5.97
-11 0 5 15.51 6.22
12 0 5 0.59 5.36
0 0 6 6385.11 206.91
0 0 6 6288.69 201.33
1 0 6 34.71 3.32
-1 0 6 31.88 3.20
-1 0 6 35.85 3.24
-2 0 6 2064.87 66.59
2 0 6 2045.15 67.05
-2 0 6 2041.28 68.94
3 0 6 6.92 2.23
-3 0 6 6.54 2.29
-3 0 6 5.12 1.96
-4 0 6 119.15 6.97
-4 0 6 103.00 5.74
4 0 6 119.29 6.58
-5 0 6 116.70 7.43
5 0 6 120.07 7.01
-5 0 6 112.66 6.11
-6 0 6 76.17 5.15
6 0 6 67.72 5.40
-6 0 6 51.83 5.53
7 0 6 2.34 3.17
-7 0 6 8.37 3.18
-7 0 6 1.54 3.37
8 0 6 50.75 5.81
-8 0 6 47.70 6.23
9 0 6 17.12 4.93
-9 0 6 13.40 5.11
10 0 6 2.13 4.35
-10 0 6 3.31 4.51
11 0 6 13.95 5.66
-11 0 6 12.52 6.04
12 0 6 39.47 7.62
0 0 7 -2.06 1.75
0 0 7 -0.08 1.56
1 0 7 2947.78 97.44
-1 0 7 3025.25 97.22
1 0 7 3067.39 100.03
-1 0 7 3006.82 100.15
-2 0 7 16.25 2.64
-2 0 7 19.80 3.02
2 0 7 11.10 2.74
3 0 7 677.86 24.44
-3 0 7 658.00 25.14
-3 0 7 683.48 23.69
4 0 7 11.07 2.92
-4 0 7 10.72 3.01
-4 0 7 9.36 2.59
5 0 7 120.03 7.46
-5 0 7 124.43 6.72
6 0 7 -2.45 2.37
-6 0 7 3.02 2.60
-6 0 7 -1.76 2.67
7 0 7 23.82 4.61
-7 0 7 21.73 4.70
-8 0 7 52.92 6.66
8 0 7 51.21 6.29
-9 0 7 65.13 7.69
9 0 7 63.92 7.17
10 0 7 -2.49 4.21
-10 0 7 -3.59 4.13
11 0 7 42.85 7.49
-11 0 7 52.99 8.62
0 0 8 238.85 10.72
0 0 8 245.52 10.70
-1 0 8 301.27 12.25
1 0 8 285.04 12.36
-1 0 8 305.99 12.70
1 0 8 281.30 12.33
2 0 8 1155.50 40.86
-2 0 8 1198.18 42.04
-2 0 8 1223.89 40.51
-3 0 8 7.73 2.62
3 0 8 3.39 2.70
-3 0 8 8.33 2.78
4 0 8 626.60 23.66
-5 0 8 72.62 5.14
5 0 8 46.24 5.09
-5 0 8 46.99 5.24
6 0 8 22.02 4.28
-6 0 8 21.67 4.59
-7 0 8 0.22 3.43
7 0 8 1.18 3.49
-8 0 8 158.06 10.99
8 0 8 156.83 10.18
9 0 8 21.35 5.50
-9 0 8 16.39 5.40
10 0 8 120.47 9.95
-10 0 8 112.95 10.83
-11 0 8 29.47 7.97
11 0 8 21.28 6.74
0 0 9 2.80 2.71
0 0 9 0.65 1.98
-1 0 9 7.03 2.90
1 0 9 5.30 2.95
-1 0 9 2.69 2.42
1 0 9 4.12 2.34
-2 0 9 206.92 10.19
-2 0 9 204.11 9.55
2 0 9 177.03 9.51
-3 0 9 0.59 2.71
-3 0 9 2.79 2.50
3 0 9 3.16 3.02
-4 0 9 6.76 2.96
4 0 9 5.01 3.39
-4 0 9 12.49 3.62
-5 0 9 696.02 27.16
5 0 9 669.09 26.15
-6 0 9 51.05 6.16
6 0 9 41.80 5.71
-7 0 9 935.98 35.69
7 0 9 867.79 33.92
8 0 9 101.89 8.46
-8 0 9 95.70 9.00
-9 0 9 138.86 10.97
9 0 9 128.31 9.85
10 0 9 17.47 6.59
-10 0 9 15.19 6.65
0 0 10 92.93 6.42
0 0 10 81.58 6.30
-1 0 10 37.74 4.73
-1 0 10 23.76 3.83
1 0 10 26.79 3.81
1 0 10 21.51 4.06
2 0 10 6.26 3.37
2 0 10 9.66 3.18
-2 0 10 6.43 2.91
-2 0 10 11.58 3.47
-3 0 10 11.74 3.53
3 0 10 11.94 3.96
-3 0 10 10.09 3.24
-4 0 10 29.60 4.40
-4 0 10 37.86 5.04
4 0 10 40.94 5.44
-5 0 10 2.68 3.39
5 0 10 -0.10 3.62
-6 0 10 643.56 26.90
6 0 10 655.70 26.13
-7 0 10 52.46 6.89
7 0 10 36.08 6.26
8 0 10 147.60 10.62
-8 0 10 141.65 10.88
9 0 10 1.19 4.71
-9 0 10 3.06 5.16
10 0 10 69.56 9.08
-10 0 10 65.27 9.59
0 0 11 -2.89 2.55
0 0 11 -0.34 3.16
-1 0 11 18.24 4.00
1 0 11 21.98 3.88
1 0 11 17.02 4.20
-1 0 11 28.39 4.35
-2 0 11 93.13 6.90
2 0 11 96.20 6.91
-2 0 11 107.14 7.47
2 0 11 100.22 7.43
3 0 11 326.16 15.42
-3 0 11 340.92 14.68
-3 0 11 347.02 15.79
4 0 11 298.83 14.66
-4 0 11 322.59 13.83
-4 0 11 297.57 14.87
5 0 11 43.70 6.18
-5 0 11 38.54 5.98
6 0 11 13.33 4.88
-6 0 11 7.86 4.43
7 0 11 51.99 6.93
-7 0 11 62.11 7.70
8 0 11 8.22 5.44
-8 0 11 13.06 5.40
9 0 11 26.84 7.07
-9 0 11 22.57 7.26
0 0 12 101.88 7.37
0 0 12 95.48 7.43
1 0 12 33.64 4.83
-1 0 12 31.45 5.19
1 0 12 43.07 5.55
-1 0 12 42.80 5.32
2 0 12 132.33 8.35
-2 0 12 108.10 8.06
-2 0 12 133.99 8.81
2 0 12 124.44 8.59
3 0 12 -0.77 3.41
-3 0 12 3.96 3.66
3 0 12 2.79 3.14
-3 0 12 3.86 3.59
-4 0 12 15.70 4.78
4 0 12 22.34 5.17
-5 0 12 13.52 4.77
5 0 12 14.42 4.99
6 0 12 162.95 11.01
-6 0 12 156.32 11.06
-7 0 12 1.05 4.82
7 0 12 5.60 5.11
8 0 12 -1.24 5.37
-8 0 12 -6.64 4.42
-9 0 12 0.84 5.75
0 0 13 0.74 3.60
0 0 13 -1.11 3.08
1 0 13 451.40 19.75
1 0 13 455.18 19.84
-1 0 13 472.62 20.21
-1 0 13 447.09 19.35
-2 0 13 79.94 7.60
2 0 13 85.25 7.13
-2 0 13 92.61 7.71
2 0 13 85.95 7.84
-3 0 13 124.76 9.13
3 0 13 127.60 8.93
3 0 13 125.23 9.32
4 0 13 78.42 7.91
-4 0 13 58.29 7.14
5 0 13 30.89 6.39
-5 0 13 47.55 6.96
6 0 13 -5.12 3.89
-6 0 13 2.72 4.41
-7 0 13 11.17 5.74
7 0 13 11.95 6.00
-8 0 13 25.78 7.30
0 0 14 223.46 12.52
0 0 14 226.68 12.55
-1 0 14 196.15 11.84
-1 0 14 189.24 11.59
1 0 14 205.43 11.89
1 0 14 181.14 11.37
2 0 14 198.80 12.11
2 0 14 202.47 11.91
-2 0 14 207.31 11.76
-2 0 14 214.48 12.52
-3 0 14 128.58 9.94
3 0 14 135.05 9.95
-4 0 14 67.59 8.05
4 0 14 55.92 7.16
5 0 14 0.21 5.00
-5 0 14 -0.53 4.24
6 0 14 6.55 5.97
-6 0 14 9.54 6.27
7 0 14 46.90 8.07
-7 0 14 83.69 10.14
0 0 15 4.27 4.86
1 0 15 32.07 6.54
-1 0 15 46.74 6.58
2 0 15 0.49 4.57
3 0 15 48.47 7.27
4 0 15 82.92 8.85
5 0 15 59.25 8.27
0 0 16 15.76 5.67
1 0 16 20.78 6.11
2 0 16 70.87 8.80
3 0 16 7.86 5.71
4 0 16 30.52 7.37
1 0 17 64.19 8.91
2 0 17 3.88 6.14
3 0 17 99.79 10.89
0 -1 0 0.06 0.10
-1 1 0 0.38 0.50
-1 1 0 0.59 0.35
-1 -1 0 0.48 0.50
-1 -1 0 0.24 0.52
1 -1 0 -0.18 0.16
-2 -1 0 1093.42 35.49
-3 -1 0 0.63 0.65
-3 -1 0 -0.53 1.37
-3 1 0 -0.88 1.25
-3 -1 0 0.58 0.65
-3 -1 0 -0.53 1.39
-3 1 0 0.02 0.66
3 -1 0 -0.51 0.90
-4 -1 0 169.86 8.00
-4 -1 0 180.16 7.81
4 -1 0 179.19 7.20
-4 -1 0 173.10 6.50
-4 1 0 186.18 8.21
-4 1 0 180.12 7.03
5 -1 0 0.15 1.36
5 1 0 1.59 1.54
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-3 22 -3 100.29 10.69
-3 -22 3 119.18 10.47
-3 22 3 109.87 10.99
-4 22 -3 17.10 6.42
-4 -22 3 10.43 5.92
-5 -22 3 8.63 6.52
0 22 4 43.50 7.23
0 22 -4 48.45 7.78
1 22 -4 -2.94 4.09
1 22 4 0.18 3.86
-1 22 4 -2.13 3.93
-1 22 -4 -0.73 4.05
-2 22 4 187.93 13.83
-2 -22 4 197.66 12.66
2 22 4 213.93 13.67
-2 22 -4 198.18 14.13
-3 22 -4 22.31 6.88
-3 22 4 17.24 6.16
-3 -22 4 24.85 6.93
-4 -22 4 82.32 9.43
0 22 -5 1.34 4.47
0 22 5 0.07 3.98
-1 22 5 58.99 8.44
-1 -22 5 68.03 8.09
-1 22 -5 57.86 8.51
1 22 5 61.24 8.24
-2 22 5 77.22 9.37
2 22 5 56.66 7.97
-2 -22 5 83.73 9.18
-2 22 -5 38.07 7.69
-3 22 -5 16.48 6.19
-3 -22 5 38.98 7.71
0 22 -6 23.39 6.94
0 22 6 24.20 6.44
-1 -22 6 0.29 5.32
-1 22 6 1.84 4.07
-1 22 -6 -1.92 4.89
-2 -22 6 34.03 7.26
-2 22 -6 32.09 7.88
-3 -22 6 14.59 6.32
0 -22 7 -0.21 5.77
0 22 -7 -4.70 4.97
-1 -22 7 -3.62 5.21
-1 22 -7 2.31 5.48
-2 -22 7 28.81 7.09
0 23 0 6.19 4.70
1 23 0 -0.31 4.21
-1 23 0 -1.15 4.23
-2 23 0 37.22 7.57
-3 23 0 0.04 4.57
0 23 -1 79.59 9.38
0 23 1 83.17 9.62
1 23 -1 0.05 4.36
-1 23 1 3.90 4.98
-1 23 -1 1.78 4.53
1 23 1 8.23 5.13
-2 23 -1 41.86 7.91
-2 23 1 38.42 7.53
-3 23 -1 4.86 5.37
-3 23 1 4.41 5.30
0 23 2 2.60 4.56
0 23 -2 -1.64 4.40
1 23 -2 45.31 7.59
1 23 2 47.88 7.65
-1 23 -2 47.14 8.07
-1 23 2 39.58 7.56
-2 23 2 19.67 6.46
-2 23 -2 18.42 6.50
-4 -23 2 3.67 6.67
0 23 3 14.05 5.50
0 23 -3 17.11 5.96
1 23 3 6.66 4.83
-1 23 3 9.06 5.29
-1 23 -3 2.09 4.89
-2 23 3 12.16 5.71
-2 23 -3 16.38 6.21
-3 -23 3 98.88 10.26
0 23 -4 -2.89 4.23
0 23 4 -0.83 4.12
-1 23 -4 -4.08 4.30
1 23 4 -0.32 4.37
-1 23 4 -1.09 4.60
-2 23 -4 9.57 5.84
-3 -23 4 10.02 6.51
0 23 5 -3.56 4.09
0 23 -5 1.11 4.97
-1 23 -5 0.65 4.90
1 23 5 1.40 4.86
-2 -23 5 25.33 7.28
0 23 -6 -3.92 5.21
1 23 6 16.15 6.26
0 24 0 358.84 19.81
-1 24 0 0.90 4.89
1 24 0 -2.27 4.43
0 24 1 3.53 5.17
0 24 -1 -1.37 4.82
-1 24 -1 83.61 10.24
1 24 1 91.97 10.23
-1 24 1 94.51 10.68
0 24 -2 16.78 6.44
0 24 2 13.39 5.97
-1 24 -2 15.22 6.52
1 24 2 10.01 5.78
0 24 -3 -4.06 4.59
0 24 3 -0.37 4.72
1 24 3 0.63 5.12
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 59505
_shelx_res_file
;
TITL p P n m a R = 0.06
CELL 0.71073 9.681 18.411 13.163 90 90 90
ZERR 8 0.002 0.004 0.003 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC C 2.310 20.844 1.02 10.208 1.589 0.569 0.865 51.651 0.216 0.003 0.002 =
11.5 0.68 12.01
SFAC H 0.493 10.511 0.323 26.126 0.14 3.142 0.041 57.8 0.003 0 0 0.624 =
0.35 1.008
SFAC Cl 11.460 0.01 7.196 1.166 6.256 18.519 1.646 47.778 -9.557 0.148 =
0.159 678 0.99 35.45
SFAC Co 12.284 4.279 7.341 0.278 4.003 13.536 2.349 71.169 1.012 0.349 =
0.972 4010 1.23 58.93
SFAC N 12.213 0.006 3.132 9.893 2.013 28.998 1.166 0.583 -11.529 0.006 =
0.003 19.6 0.68 14.01
SFAC O 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 0.011 0.006 =
32.5 0.68 16
UNIT 80 96 8 8 24 24
EQIV $1 1-X,1-Y,1-Z
DFIX 0.85 0.01 O3 H3
DANG 1.8782 0.02 C2 H3
DANG 2.585172 0.02 Co2 H3_$1
L.S. 5
PLAN -20
TEMP 0
HTAB O3 O1
BOND $H
CONF
fmap 2
acta
REM
REM
REM
WGHT 0.058200 2.322400
FVAR 0.33338 0.50668
CO1 4 0.432884 0.250000 0.342707 10.50000 0.04317 0.02199 =
0.02540 0.00000 0.00068 0.00000
CO2 4 0.500000 0.500000 0.500000 10.50000 0.03361 0.02312 =
0.01914 -0.00302 -0.00109 -0.00403
CL1 3 0.343310 0.250000 0.187263 10.50000 0.05002 0.04006 =
0.03098 0.00000 -0.00617 0.00000
CL2 3 0.271292 0.250000 0.464915 10.50000 0.05440 0.04497 =
0.04233 0.00000 0.01536 0.00000
O1 6 0.531812 0.339676 0.376998 11.00000 0.04089 0.02501 =
0.02296 0.00078 0.00080 -0.00562
O2 6 0.590689 0.455289 0.367949 11.00000 0.03894 0.02587 =
0.02169 -0.00500 0.00326 -0.00426
O3 6 0.444219 0.400484 0.555162 11.00000 0.07043 0.02627 =
0.02446 -0.00142 -0.00367 -0.01061
H3 2 0.448460 0.365596 0.511982 11.00000 -1.50000
N1 5 0.649108 0.446360 0.164248 11.00000 0.03274 0.02909 =
0.02199 0.00149 0.00400 -0.00244
N2 5 0.781207 0.443888 0.138329 11.00000 0.03687 0.02872 =
0.02518 0.00354 0.00598 0.00009
N3 5 0.809066 0.500726 0.083757 11.00000 0.03507 0.02732 =
0.02648 0.00589 0.00460 -0.00047
C1 1 0.570075 0.395418 0.329639 11.00000 0.02494 0.02625 =
0.02231 0.00147 -0.00182 0.00015
C2 1 0.465864 0.369232 0.650888 11.00000 0.11210 0.04705 =
0.03810 0.00749 -0.01374 -0.00085
PART 1
AFIX 23
H2AA 2 0.472052 0.409253 0.698599 21.00000 -1.20000
H2AB 2 0.381740 0.343174 0.667441 21.00000 -1.20000
AFIX 23
PART 0
PART 2
H2BC 2 0.534338 0.331354 0.641545 -21.00000 -1.20000
H2BD 2 0.508957 0.406326 0.692532 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
C3 1 0.574089 0.322745 0.674084 21.00000 0.11084 0.07909 =
0.09597 0.02696 -0.00426 0.01318
AFIX 137
H3A 2 0.659916 0.348655 0.669491 21.00000 -1.50000
H3B 2 0.574688 0.282948 0.626964 21.00000 -1.50000
H3C 2 0.562575 0.304454 0.741854 21.00000 -1.50000
AFIX 0
PART 0
C4 1 0.589420 0.385383 0.217078 11.00000 0.04298 0.02420 =
0.02385 -0.00037 0.00589 -0.00653
AFIX 23
H4A 2 0.647975 0.343343 0.206204 11.00000 -1.20000
H4B 2 0.500198 0.374823 0.186976 11.00000 -1.20000
AFIX 0
C5 1 0.692565 0.542054 0.075454 11.00000 0.03863 0.02946 =
0.02105 0.00126 0.00213 -0.00062
C6 1 0.588298 0.506888 0.126273 11.00000 0.03849 0.03071 =
0.02175 -0.00153 0.00070 0.00117
C7 1 0.453823 0.532605 0.128372 11.00000 0.03691 0.04626 =
0.03319 -0.00389 0.00271 0.00213
AFIX 43
H7 2 0.383501 0.507923 0.161915 11.00000 -1.20000
AFIX 0
C8 1 0.431116 0.595523 0.078882 11.00000 0.04672 0.05365 =
0.03879 -0.00466 -0.00460 0.01455
AFIX 43
H8 2 0.342158 0.614567 0.077555 11.00000 -1.20000
AFIX 0
C9 1 0.537991 0.633401 0.029042 11.00000 0.06187 0.03672 =
0.03508 0.00426 -0.00532 0.01169
AFIX 43
H9 2 0.518066 0.677467 -0.002234 11.00000 -1.20000
AFIX 0
C10 1 0.667793 0.607707 0.025397 11.00000 0.05506 0.03341 =
0.02811 0.00461 0.00039 0.00227
AFIX 43
H10 2 0.737628 0.632370 -0.008717 11.00000 -1.20000
AFIX 0
PART 2
C3A 1 0.365739 0.340540 0.706465 -21.00000 0.08178 0.06915 =
0.03290 0.00688 0.00296 -0.01855
AFIX 137
H3AA 2 0.316943 0.304979 0.667005 -21.00000 -1.50000
H3AB 2 0.302959 0.378079 0.727208 -21.00000 -1.50000
H3AC 2 0.404734 0.317763 0.765470 -21.00000 -1.50000
AFIX 0
HKLF 4
REM p P n m a R = 0.06
REM R1 = 0.0447 for 2337 Fo > 4sig(Fo) and 0.0564 for all 2928 data
REM 184 parameters refined using 3 restraints
END
WGHT 0.0582 2.3223
REM Highest difference peak 0.706, deepest hole -0.382, 1-sigma level 0.100
Q1 1 0.5284 0.2500 0.3349 10.50000 0.05 0.71
Q2 1 0.4355 0.4978 0.5014 11.00000 0.05 0.66
Q3 1 0.3188 0.2500 0.3434 10.50000 0.05 0.63
Q4 1 0.4733 0.3038 0.3648 11.00000 0.05 0.44
Q5 1 0.4522 0.5568 0.6576 11.00000 0.05 0.44
Q6 1 0.5164 0.5102 0.1255 11.00000 0.05 0.40
Q7 1 0.6091 0.4747 0.1452 11.00000 0.05 0.39
Q8 1 0.3678 0.2500 0.4585 10.50000 0.05 0.39
Q9 1 0.6021 0.3064 0.3607 11.00000 0.05 0.35
Q10 1 0.7553 0.5225 0.0769 11.00000 0.05 0.35
Q11 1 0.3879 0.5058 0.6430 11.00000 0.05 0.35
Q12 1 0.4956 0.6136 0.0538 11.00000 0.05 0.33
Q13 1 0.4036 0.2500 0.2576 10.50000 0.05 0.33
Q14 1 0.6531 0.3074 0.3248 11.00000 0.05 0.31
Q15 1 0.7138 0.4462 0.1625 11.00000 0.05 0.31
Q16 1 0.4847 0.3712 0.3544 11.00000 0.05 0.30
Q17 1 0.6154 0.4157 0.1843 11.00000 0.05 0.29
Q18 1 0.4252 0.5114 0.1435 11.00000 0.05 0.29
Q19 1 0.4724 0.2500 0.4217 10.50000 0.05 0.29
Q20 1 0.4964 0.6158 0.4734 11.00000 0.05 0.28
;
_shelx_res_checksum 29197
_shelxl_version_number 2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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 0.43288(6) 0.2500 0.34271(4) 0.03019(17) Uani d 1 . .
Co Co2 0.5000 0.5000 0.5000 0.02529(16) Uani d 1 . .
Cl Cl1 0.34331(13) 0.2500 0.18726(8) 0.0404(3) Uani d 1 . .
Cl Cl2 0.27129(14) 0.2500 0.46492(10) 0.0472(3) Uani d 1 . .
O O1 0.5318(2) 0.33968(11) 0.37700(15) 0.0296(4) Uani d 1 . .
O O2 0.5907(2) 0.45529(11) 0.36795(15) 0.0288(4) Uani d 1 . .
O O3 0.4442(3) 0.40048(12) 0.55516(16) 0.0404(6) Uani d 1 . .
H H3 0.448(4) 0.3656(8) 0.5120(12) 0.061 Uiso d 1 . .
N N1 0.6491(2) 0.44636(13) 0.16425(17) 0.0279(5) Uani d 1 . .
N N2 0.7812(3) 0.44389(13) 0.13833(18) 0.0303(5) Uani d 1 . .
N N3 0.8091(3) 0.50073(13) 0.08376(18) 0.0296(5) Uani d 1 . .
C C1 0.5701(3) 0.39542(15) 0.3296(2) 0.0245(6) Uani d 1 . .
C C2 0.4659(6) 0.3692(2) 0.6509(3) 0.0657(13) Uani d 1 . .
H H2AA 0.4721 0.4093 0.6986 0.079 Uiso calc 0.507(11) A 1
H H2AB 0.3817 0.3432 0.6674 0.079 Uiso calc 0.507(11) A 1
H H2BC 0.5343 0.3314 0.6415 0.079 Uiso calc 0.493(11) A 2
H H2BD 0.5090 0.4063 0.6925 0.079 Uiso calc 0.493(11) A 2
C C3 0.5741(13) 0.3227(7) 0.6741(10) 0.095(4) Uani d 0.507(11) A 1
H H3A 0.6599 0.3487 0.6695 0.143 Uiso calc 0.507(11) A 1
H H3B 0.5747 0.2829 0.6270 0.143 Uiso calc 0.507(11) A 1
H H3C 0.5626 0.3045 0.7419 0.143 Uiso calc 0.507(11) A 1
C C4 0.5894(3) 0.38538(16) 0.2171(2) 0.0303(6) Uani d 1 . .
H H4A 0.6480 0.3433 0.2062 0.036 Uiso calc 1 . .
H H4B 0.5002 0.3748 0.1870 0.036 Uiso calc 1 . .
C C5 0.6926(3) 0.54205(16) 0.0755(2) 0.0297(6) Uani d 1 . .
C C6 0.5883(3) 0.50689(16) 0.1263(2) 0.0303(6) Uani d 1 . .
C C7 0.4538(3) 0.5326(2) 0.1284(3) 0.0388(7) Uani d 1 . .
H H7 0.3835 0.5079 0.1619 0.047 Uiso calc 1 . .
C C8 0.4311(4) 0.5955(2) 0.0789(3) 0.0464(9) Uani d 1 . .
H H8 0.3422 0.6146 0.0776 0.056 Uiso calc 1 . .
C C9 0.5380(4) 0.6334(2) 0.0290(3) 0.0446(8) Uani d 1 . .
H H9 0.5181 0.6775 -0.0022 0.053 Uiso calc 1 . .
C C10 0.6678(4) 0.60771(17) 0.0254(2) 0.0389(7) Uani d 1 . .
H H10 0.7376 0.6324 -0.0087 0.047 Uiso calc 1 . .
C C3A 0.3657(10) 0.3405(5) 0.7065(6) 0.061(3) Uani d 0.493(11) A 2
H H3AA 0.3169 0.3050 0.6670 0.092 Uiso calc 0.493(11) A 2
H H3AB 0.3030 0.3781 0.7272 0.092 Uiso calc 0.493(11) A 2
H H3AC 0.4047 0.3178 0.7655 0.092 Uiso calc 0.493(11) A 2
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 0.0432(4) 0.0220(3) 0.0254(3) 0.000 0.0007(2) 0.000
Co2 0.0336(3) 0.0231(3) 0.0191(3) -0.0040(2) -0.0011(2) -0.0030(2)
Cl1 0.0500(7) 0.0401(6) 0.0310(6) 0.000 -0.0062(5) 0.000
Cl2 0.0544(7) 0.0450(7) 0.0423(6) 0.000 0.0154(6) 0.000
O1 0.0409(11) 0.0250(10) 0.0230(10) -0.0056(9) 0.0008(9) 0.0008(8)
O2 0.0389(11) 0.0259(10) 0.0217(9) -0.0043(8) 0.0033(8) -0.0050(8)
O3 0.0704(16) 0.0263(11) 0.0245(11) -0.0106(11) -0.0037(11) -0.0014(9)
N1 0.0327(12) 0.0291(12) 0.0220(11) -0.0024(10) 0.0040(10) 0.0015(9)
N2 0.0369(13) 0.0287(12) 0.0252(12) 0.0001(11) 0.0060(10) 0.0035(10)
N3 0.0351(13) 0.0273(12) 0.0265(12) -0.0005(10) 0.0046(11) 0.0059(10)
C1 0.0249(13) 0.0263(14) 0.0223(13) 0.0001(11) -0.0018(11) 0.0015(10)
C2 0.112(4) 0.047(2) 0.038(2) -0.001(2) -0.014(2) 0.0075(18)
C3 0.111(10) 0.079(8) 0.096(9) 0.013(7) -0.004(7) 0.027(6)
C4 0.0430(16) 0.0242(13) 0.0238(13) -0.0065(12) 0.0059(12) -0.0004(11)
C5 0.0386(16) 0.0295(14) 0.0210(13) -0.0006(12) 0.0021(12) 0.0013(11)
C6 0.0385(15) 0.0307(15) 0.0217(13) 0.0012(12) 0.0007(12) -0.0015(11)
C7 0.0369(16) 0.0463(19) 0.0332(17) 0.0021(15) 0.0027(14) -0.0039(15)
C8 0.047(2) 0.054(2) 0.0388(19) 0.0146(17) -0.0046(16) -0.0047(16)
C9 0.062(2) 0.0367(18) 0.0351(18) 0.0117(16) -0.0053(16) 0.0043(15)
C10 0.055(2) 0.0334(16) 0.0281(15) 0.0023(15) 0.0004(15) 0.0046(13)
C3A 0.082(6) 0.069(6) 0.033(4) -0.019(5) 0.003(4) 0.007(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
Cl1 Co1 Cl2 . . 112.83(6) ?
O1 Co1 Cl1 . . 113.73(6) ?
O1 Co1 Cl1 7_565 . 113.73(6) ?
O1 Co1 Cl2 . . 100.10(7) ?
O1 Co1 Cl2 7_565 . 100.10(7) ?
O1 Co1 O1 . 7_565 114.66(13) ?
O2 Co2 O2 5_666 . 180.0 ?
O2 Co2 N3 5_666 6_556 93.56(9) ?
O2 Co2 N3 . 6_556 86.44(9) ?
O2 Co2 N3 5_666 2_665 86.44(9) ?
O2 Co2 N3 . 2_665 93.56(9) ?
O3 Co2 O2 . . 93.03(8) ?
O3 Co2 O2 5_666 5_666 93.03(8) ?
O3 Co2 O2 5_666 . 86.97(8) ?
O3 Co2 O2 . 5_666 86.97(8) ?
O3 Co2 O3 5_666 . 180.0 ?
O3 Co2 N3 . 6_556 87.74(10) ?
O3 Co2 N3 . 2_665 92.26(10) ?
O3 Co2 N3 5_666 6_556 92.25(10) ?
O3 Co2 N3 5_666 2_665 87.75(10) ?
N3 Co2 N3 6_556 2_665 180.0 ?
C1 O1 Co1 . . 135.83(19) ?
C1 O2 Co2 . . 128.27(18) ?
Co2 O3 H3 . . 115.0(14) ?
C2 O3 Co2 . . 130.4(2) ?
C2 O3 H3 . . 106.3(14) ?
N2 N1 C4 . . 119.0(2) ?
N2 N1 C6 . . 110.6(2) ?
C6 N1 C4 . . 130.1(3) ?
N3 N2 N1 . . 108.4(2) ?
N2 N3 Co2 . 2_664 117.20(19) ?
N2 N3 C5 . . 108.8(2) ?
C5 N3 Co2 . 2_664 132.23(19) ?
O1 C1 C4 . . 115.1(2) ?
O2 C1 O1 . . 125.2(3) ?
O2 C1 C4 . . 119.6(2) ?
O3 C2 H2AA . . 106.2 ?
O3 C2 H2AB . . 106.2 ?
O3 C2 H2BC . . 106.5 ?
O3 C2 H2BD . . 106.5 ?
H2AA C2 H2AB . . 106.4 ?
H2BC C2 H2BD . . 106.5 ?
C3 C2 O3 . . 124.4(7) ?
C3 C2 H2AA . . 106.2 ?
C3 C2 H2AB . . 106.2 ?
C3A C2 O3 . . 123.4(6) ?
C3A C2 H2BC . . 106.5 ?
C3A C2 H2BD . . 106.5 ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3B . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
N1 C4 C1 . . 115.4(2) ?
N1 C4 H4A . . 108.4 ?
N1 C4 H4B . . 108.4 ?
C1 C4 H4A . . 108.4 ?
C1 C4 H4B . . 108.4 ?
H4A C4 H4B . . 107.5 ?
N3 C5 C6 . . 107.8(2) ?
N3 C5 C10 . . 131.4(3) ?
C6 C5 C10 . . 120.8(3) ?
N1 C6 C5 . . 104.4(3) ?
N1 C6 C7 . . 133.0(3) ?
C5 C6 C7 . . 122.6(3) ?
C6 C7 H7 . . 122.0 ?
C8 C7 C6 . . 115.9(3) ?
C8 C7 H7 . . 122.0 ?
C7 C8 H8 . . 119.0 ?
C7 C8 C9 . . 122.1(3) ?
C9 C8 H8 . . 119.0 ?
C8 C9 H9 . . 119.0 ?
C10 C9 C8 . . 121.9(3) ?
C10 C9 H9 . . 119.0 ?
C5 C10 H10 . . 121.7 ?
C9 C10 C5 . . 116.6(3) ?
C9 C10 H10 . . 121.7 ?
C2 C3A H3AA . . 109.5 ?
C2 C3A H3AB . . 109.5 ?
C2 C3A H3AC . . 109.5 ?
H3AA C3A H3AB . . 109.5 ?
H3AA C3A H3AC . . 109.5 ?
H3AB C3A H3AC . . 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
Co1 Cl1 . 2.2223(13) ?
Co1 Cl2 . 2.2439(14) ?
Co1 O1 7_565 1.961(2) ?
Co1 O1 . 1.961(2) ?
Co2 O2 . 2.114(2) ?
Co2 O2 5_666 2.114(2) ?
Co2 O3 5_666 2.043(2) ?
Co2 O3 . 2.043(2) ?
Co2 N3 6_556 2.152(3) ?
Co2 N3 2_665 2.152(3) ?
O1 C1 . 1.257(3) ?
O2 C1 . 1.228(3) ?
O3 H3 . 0.859(9) ?
O3 C2 . 1.401(4) ?
N1 N2 . 1.324(3) ?
N1 C4 . 1.441(4) ?
N1 C6 . 1.356(4) ?
N2 N3 . 1.298(3) ?
N3 Co2 2_664 2.152(2) ?
N3 C5 . 1.365(4) ?
C1 C4 . 1.505(4) ?
C2 H2AA . 0.9700 ?
C2 H2AB . 0.9700 ?
C2 H2BC . 0.9700 ?
C2 H2BD . 0.9700 ?
C2 C3 . 1.387(12) ?
C2 C3A . 1.324(9) ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.373(4) ?
C5 C10 . 1.397(4) ?
C6 C7 . 1.386(5) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.347(5) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.410(5) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.344(5) ?
C10 H10 . 0.9300 ?
C3A H3AA . 0.9600 ?
C3A H3AB . 0.9600 ?
C3A H3AC . 0.9600 ?
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
O3 H3 O1 . 0.859(9) 2.009(19) 2.734(3) 141(2)
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 O1 C1 O2 . . . . 154.9(2) ?
Co1 O1 C1 C4 . . . . -24.5(4) ?
Co2 O2 C1 O1 . . . . -27.3(4) ?
Co2 O2 C1 C4 . . . . 152.1(2) ?
Co2 O3 C2 C3 . . . . -96.0(8) ?
Co2 O3 C2 C3A . . . . 127.9(6) ?
Co2 N3 C5 C6 2_664 . . . 162.5(2) ?
Co2 N3 C5 C10 2_664 . . . -16.0(5) ?
O1 C1 C4 N1 . . . . -172.8(3) ?
O2 C1 C4 N1 . . . . 7.8(4) ?
N1 N2 N3 Co2 . . . 2_664 -165.54(18) ?
N1 N2 N3 C5 . . . . 1.1(3) ?
N1 C6 C7 C8 . . . . -178.3(3) ?
N2 N1 C4 C1 . . . . 102.4(3) ?
N2 N1 C6 C5 . . . . -0.4(3) ?
N2 N1 C6 C7 . . . . 177.0(3) ?
N2 N3 C5 C6 . . . . -1.4(3) ?
N2 N3 C5 C10 . . . . -179.9(3) ?
N3 C5 C6 N1 . . . . 1.1(3) ?
N3 C5 C6 C7 . . . . -176.7(3) ?
N3 C5 C10 C9 . . . . 177.7(3) ?
C4 N1 N2 N3 . . . . 174.0(2) ?
C4 N1 C6 C5 . . . . -174.1(3) ?
C4 N1 C6 C7 . . . . 3.3(5) ?
C5 C6 C7 C8 . . . . -1.3(5) ?
C6 N1 N2 N3 . . . . -0.5(3) ?
C6 N1 C4 C1 . . . . -84.3(4) ?
C6 C5 C10 C9 . . . . -0.7(5) ?
C6 C7 C8 C9 . . . . -0.8(5) ?
C7 C8 C9 C10 . . . . 2.1(6) ?
C8 C9 C10 C5 . . . . -1.3(5) ?
C10 C5 C6 N1 . . . . 179.8(3) ?
C10 C5 C6 C7 . . . . 2.0(5) ?