#------------------------------------------------------------------------------
#$Date: 2018-04-30 19:23:44 +0300 (Mon, 30 Apr 2018) $
#$Revision: 207544 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/24/2242439.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_2242439
loop_
_publ_author_name
'Seth, Saikat Kumar'
_publ_section_title
;
Structural characterization and Hirshfeld surface analysis of a Co^II^
complex with imidazo[1,2-a]pyridine
;
_journal_coeditor_code XI2004
_journal_issue 5
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 600
_journal_page_last 606
_journal_paper_doi 10.1107/S2056989018003857
_journal_volume 74
_journal_year 2018
_chemical_formula_iupac '[Co Cl2 (C7 H6 N2)2]'
_chemical_formula_moiety 'C14 H12 Cl2 Co N4'
_chemical_formula_sum 'C14 H12 Cl2 Co N4'
_chemical_formula_weight 366.11
_chemical_name_systematic
;
Dichloridobis(imidazo[1,2-a]pyridine-\kN^1^)cobalt(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 13
_space_group_name_Hall '-P 2yac'
_space_group_name_H-M_alt 'P 1 2/n 1'
_symmetry_space_group_name_Hall '-P 2yac'
_symmetry_space_group_name_H-M 'P 1 2/n 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/1
_cell_angle_alpha 90.00
_cell_angle_beta 98.533(5)
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 7.712(2)
_cell_length_b 6.7898(18)
_cell_length_c 14.348(4)
_cell_measurement_reflns_used 647
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 25.0
_cell_measurement_theta_min 1.5
_cell_volume 743.0(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2007) and SAINT (Bruker,
2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007) and XPREP (Bruker,
2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006) and Mercury (Macrae et al., 2006)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method '\w and \f'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0229
_diffrn_reflns_av_sigmaI/netI 0.0165
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 6663
_diffrn_reflns_theta_full 24.998
_diffrn_reflns_theta_max 24.998
_diffrn_reflns_theta_min 2.838
_exptl_absorpt_coefficient_mu 1.511
_exptl_absorpt_correction_T_max 0.92
_exptl_absorpt_correction_T_min 0.82
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour pink
_exptl_crystal_density_diffrn 1.636
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 370
_exptl_crystal_size_max 0.17
_exptl_crystal_size_mid 0.11
_exptl_crystal_size_min 0.06
_refine_diff_density_max 0.182
_refine_diff_density_min -0.315
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.064
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 96
_refine_ls_number_reflns 1307
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.064
_refine_ls_R_factor_all 0.0254
_refine_ls_R_factor_gt 0.0241
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.2499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0627
_refine_ls_wR_factor_ref 0.0637
_reflns_number_gt 1241
_reflns_number_total 1307
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file xi2004sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 743.0(4)
_cod_database_code 2242439
_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 -1 0 2914.68 70.84
0 -1 0 3004.51 73.98
0 1 0 2762.81 72.08
0 -2 0 426.88 12.14
0 2 0 438.05 11.49
0 2 0 433.24 11.50
0 -2 0 439.69 11.03
0 3 0 7.06 1.01
0 -3 0 8.09 1.06
0 -3 0 6.24 0.68
0 3 0 5.70 0.74
0 -4 0 1.39 0.73
0 4 0 0.30 0.64
0 4 0 1.16 0.55
0 -4 0 0.86 0.50
0 5 0 1098.77 29.20
0 -5 0 1110.70 30.64
0 5 0 1102.15 29.03
0 -6 0 190.19 7.49
0 6 0 177.95 7.47
0 7 0 44.97 3.76
0 -7 0 50.08 3.64
0 8 0 15.24 2.60
0 -8 0 14.90 2.42
0 9 0 0.48 1.50
-1 9 0 12.42 2.78
1 -8 0 49.81 4.21
-1 8 0 37.99 3.79
1 -7 0 3.81 1.54
-1 7 0 4.94 1.71
-1 6 0 36.34 3.01
1 -6 0 40.99 3.24
1 -5 0 100.95 4.07
-1 5 0 98.67 4.69
1 -5 0 107.03 5.11
1 -4 0 45.07 2.08
1 -4 0 43.10 2.78
1 -4 0 43.80 2.27
-1 4 0 41.64 2.58
1 -3 0 408.70 12.18
1 -3 0 400.17 11.04
-1 3 0 412.94 11.42
1 -3 0 410.16 10.87
1 -2 0 1.24 0.53
1 -2 0 2.19 0.38
1 -2 0 1.58 0.62
-1 2 0 2.07 0.61
1 -1 0 2980.32 71.55
1 -1 0 2991.95 79.94
1 -1 0 2899.25 75.33
1 0 0 -6.99 0.37
-1 -1 0 2806.58 71.62
1 1 0 2818.11 69.99
1 2 0 0.90 0.58
1 2 0 3.80 0.75
-1 -2 0 3.53 0.64
1 3 0 411.05 10.42
1 3 0 405.78 11.74
-1 -3 0 414.00 12.00
1 3 0 423.04 11.77
-1 -4 0 46.23 2.69
1 4 0 43.13 2.80
1 4 0 44.73 2.50
1 4 0 43.14 1.72
1 5 0 99.59 4.94
-1 -5 0 100.25 4.63
1 5 0 104.11 4.46
1 6 0 46.21 3.57
1 6 0 43.07 2.94
-1 -6 0 44.01 3.21
-1 -7 0 4.23 1.44
1 7 0 4.24 1.60
1 8 0 39.07 3.93
-1 -8 0 41.12 3.48
1 9 0 14.99 2.96
-2 9 0 34.26 3.86
-2 8 0 29.69 3.29
2 -8 0 28.62 3.60
2 -7 0 199.70 9.13
-2 7 0 202.57 8.31
-2 6 0 39.07 3.05
2 -6 0 35.73 3.29
-2 5 0 1.58 1.06
2 -5 0 2.27 0.98
2 -5 0 0.85 0.96
2 -4 0 1213.05 30.63
2 -4 0 1188.59 33.00
-2 4 0 1170.50 30.43
2 -3 0 280.96 8.95
-2 3 0 270.25 8.12
2 -3 0 270.20 8.25
2 -2 0 512.63 14.09
-2 2 0 499.52 13.02
2 -2 0 492.09 13.46
2 -1 0 8115.11 218.49
2 -1 0 9657.48 234.40
2 -1 0 9898.33 229.31
2 0 0 7960.90 201.77
2 0 0 7894.37 191.45
2 1 0 9687.96 235.36
2 1 0 9999.62 231.89
2 1 0 9618.42 241.07
2 2 0 519.09 12.69
2 2 0 503.46 13.38
-2 -2 0 507.76 13.83
2 2 0 504.69 14.11
2 3 0 266.71 8.36
-2 -3 0 266.77 8.18
2 3 0 279.06 8.60
2 4 0 1176.00 30.84
-2 -4 0 1166.62 31.79
2 4 0 1202.29 31.48
2 5 0 2.29 1.01
2 5 0 2.90 1.24
-2 -5 0 3.86 1.11
2 6 0 40.16 3.00
-2 -6 0 42.06 2.98
2 6 0 36.69 3.30
-2 -7 0 219.39 8.56
2 7 0 208.11 9.22
2 7 0 220.93 8.52
-2 -8 0 33.97 3.18
2 8 0 30.56 3.67
2 9 0 41.23 4.55
-3 9 0 2.92 1.98
-3 8 0 58.30 4.50
3 -8 0 54.36 5.00
3 -7 0 1.21 1.51
-3 7 0 -0.57 1.21
-3 6 0 104.18 5.20
3 -6 0 113.15 5.19
3 -6 0 92.13 5.90
3 -5 0 10.88 2.07
3 -5 0 10.95 1.75
-3 5 0 11.36 1.69
3 -4 0 155.41 6.64
-3 4 0 161.85 5.89
3 -4 0 157.42 6.00
-3 3 0 406.65 11.52
3 -3 0 404.99 12.01
3 -3 0 423.56 12.72
3 -2 0 338.98 8.75
3 -2 0 340.07 10.14
-3 2 0 323.87 9.20
3 -2 0 332.05 9.88
3 -1 0 620.08 16.74
3 -1 0 606.12 15.81
3 -1 0 591.92 16.15
3 0 0 -0.08 0.32
3 0 0 -0.01 0.26
3 0 0 -0.12 0.17
3 0 0 -0.28 0.38
3 1 0 597.69 14.94
3 1 0 600.72 14.93
3 1 0 522.16 15.64
3 1 0 592.45 15.89
3 2 0 328.13 10.14
-3 -2 0 332.41 9.57
3 2 0 341.11 8.75
3 2 0 328.30 9.42
-3 -3 0 403.81 11.68
3 3 0 402.68 12.32
3 3 0 412.12 11.83
-3 -4 0 159.90 5.78
3 4 0 159.75 6.32
3 4 0 160.96 6.39
3 5 0 9.85 1.92
3 5 0 8.30 1.61
-3 -5 0 11.73 1.64
3 6 0 108.91 6.03
-3 -6 0 107.60 5.19
3 6 0 112.77 5.56
3 7 0 0.80 1.45
3 7 0 0.68 1.33
-3 -7 0 1.10 1.24
-3 -8 0 57.25 4.09
3 8 0 50.25 4.66
3 9 0 2.86 2.18
-4 9 0 3.27 2.01
-4 8 0 2.61 1.83
-4 7 0 78.48 4.79
4 -7 0 67.76 5.71
4 -6 0 168.05 7.15
-4 6 0 163.14 7.01
4 -6 0 152.41 8.26
4 -5 0 557.48 18.71
-4 5 0 575.07 16.54
4 -5 0 572.13 16.97
4 -4 0 -0.41 0.84
-4 4 0 1.76 0.90
4 -4 0 1.55 1.01
-4 3 0 14.47 1.50
4 -3 0 14.88 1.79
4 -3 0 13.00 1.70
4 -2 0 260.23 7.26
4 -2 0 255.61 8.55
4 -2 0 265.29 8.56
4 -1 0 119.92 4.61
4 -1 0 114.22 4.13
4 -1 0 116.55 4.68
4 0 0 3983.43 101.26
4 0 0 3918.20 96.27
4 1 0 120.65 4.35
4 1 0 113.55 4.32
4 1 0 121.37 4.30
4 1 0 115.74 4.80
4 2 0 250.84 7.77
4 2 0 259.14 8.53
4 2 0 237.90 7.64
4 2 0 248.76 7.11
4 3 0 14.12 1.65
4 3 0 13.77 1.77
-4 -3 0 13.17 1.36
4 4 0 1.25 0.89
4 4 0 1.94 1.09
-4 -4 0 0.25 0.72
-4 -5 0 564.24 16.98
4 5 0 591.03 17.75
4 5 0 568.41 17.69
4 6 0 155.49 7.79
-4 -6 0 153.22 6.65
4 6 0 170.64 7.49
4 7 0 74.27 5.63
-4 -7 0 70.57 4.48
4 7 0 73.11 4.85
4 8 0 3.81 2.18
4 8 0 2.23 1.65
-4 -8 0 2.73 1.63
4 9 0 1.49 1.97
-5 9 0 3.45 2.25
-5 8 0 19.66 3.04
5 -7 0 0.72 1.52
-5 7 0 0.85 1.54
5 -7 0 -0.62 1.31
5 -6 0 72.79 5.74
-5 6 0 75.65 4.50
5 -6 0 77.99 4.89
-5 5 0 16.60 2.11
5 -5 0 12.08 2.21
5 -5 0 11.75 2.43
5 -4 0 406.49 12.88
5 -4 0 386.05 13.53
-5 4 0 384.71 11.83
-5 3 0 43.31 2.56
5 -3 0 40.69 3.03
5 -3 0 42.25 3.08
5 -2 0 104.27 4.85
5 -2 0 103.73 4.69
5 -1 0 328.37 10.47
5 -1 0 330.15 10.54
5 -1 0 335.26 9.88
5 0 0 -0.46 0.59
5 0 0 -0.23 0.40
5 0 0 -0.87 0.49
5 0 0 -1.40 0.82
5 1 0 314.51 10.09
5 1 0 339.43 9.81
5 1 0 339.88 9.93
5 1 0 326.57 10.56
5 2 0 105.79 4.95
5 2 0 101.68 4.23
5 2 0 102.65 4.37
5 2 0 106.87 3.97
-5 -3 0 37.76 2.36
5 3 0 43.68 3.14
5 3 0 41.24 2.83
-5 -4 0 396.92 12.09
5 4 0 396.32 12.69
5 4 0 391.00 13.25
-5 -5 0 12.86 1.84
5 5 0 10.96 2.25
5 5 0 11.82 2.26
5 6 0 82.53 5.17
5 6 0 83.69 5.58
-5 -6 0 78.99 4.51
5 7 0 0.01 1.40
5 7 0 0.46 1.61
-5 -7 0 -0.84 1.12
5 8 0 20.99 3.90
6 -7 0 70.25 5.07
-6 7 0 68.89 4.78
6 -6 0 1.89 1.73
-6 6 0 1.85 1.45
6 -6 0 -1.24 1.30
-6 5 0 2.53 1.27
6 -5 0 1.26 1.43
6 -5 0 4.76 1.81
6 -4 0 212.26 8.75
6 -4 0 221.29 9.28
-6 4 0 225.41 7.91
-6 3 0 13.94 1.78
6 -3 0 12.94 2.24
6 -3 0 14.70 2.10
6 -2 0 -1.96 1.37
6 -2 0 0.48 0.56
6 -2 0 2.51 1.21
6 -1 0 567.15 16.04
6 -1 0 560.61 16.72
6 -1 0 566.08 17.01
6 0 0 5.58 1.26
6 0 0 7.16 1.34
6 0 0 5.74 1.36
6 1 0 552.13 16.56
6 1 0 561.49 15.73
6 1 0 559.15 15.38
6 1 0 526.18 16.11
6 2 0 0.42 1.17
6 2 0 2.78 1.22
6 2 0 0.98 0.89
6 3 0 16.13 2.11
-6 -3 0 12.15 1.62
6 3 0 13.05 2.32
-6 -4 0 227.21 7.97
6 4 0 224.02 9.25
6 4 0 228.62 8.67
-6 -5 0 2.67 1.28
6 5 0 3.55 1.60
6 5 0 9.88 2.18
6 6 0 0.91 1.43
6 6 0 -0.06 1.56
6 7 0 85.24 6.45
6 8 0 4.66 2.85
7 -5 0 1.72 1.57
7 -5 0 0.21 1.43
7 -4 0 48.66 4.06
-7 4 0 48.22 3.34
7 -4 0 41.62 3.74
7 -3 0 96.98 5.57
-7 3 0 97.10 4.57
7 -3 0 95.06 5.32
7 -2 0 97.01 5.09
7 -2 0 87.51 4.12
7 -2 0 92.95 5.26
7 -1 0 107.06 5.43
7 -1 0 96.05 4.40
7 -1 0 107.89 5.25
7 0 0 -0.46 0.80
7 0 0 0.70 0.76
7 0 0 0.10 0.95
7 0 0 -1.34 0.83
7 1 0 112.13 4.97
7 1 0 104.72 5.27
7 1 0 76.65 4.20
7 1 0 99.55 4.76
7 2 0 103.34 5.65
7 2 0 105.61 5.02
7 3 0 106.24 5.31
7 3 0 106.73 5.87
-7 -3 0 101.02 4.69
7 4 0 49.34 3.81
7 4 0 45.80 4.04
7 5 0 0.67 1.32
7 5 0 -0.29 1.41
7 6 0 35.12 4.16
7 7 0 -0.07 2.29
8 -5 0 49.76 5.05
8 -4 0 2.01 1.83
8 -4 0 1.51 1.72
8 -3 0 2.24 1.47
8 -3 0 0.52 1.38
8 -2 0 -0.79 1.20
8 -2 0 -0.57 1.12
8 -1 0 0.56 1.40
8 -1 0 -1.41 1.34
8 0 0 330.73 11.68
8 0 0 336.57 11.83
8 1 0 1.89 1.23
8 1 0 0.71 1.48
8 1 0 0.20 0.74
8 2 0 -0.68 1.04
8 2 0 -0.32 1.28
8 3 0 0.51 1.35
8 3 0 0.38 1.29
8 4 0 1.59 1.61
8 4 0 1.16 1.57
8 5 0 54.60 4.61
8 6 0 22.50 3.87
8 7 0 3.71 2.81
9 -3 0 3.28 1.94
9 -2 0 1.77 1.61
9 -2 0 -0.10 1.42
9 -1 0 57.66 4.72
9 2 0 1.54 1.50
9 3 0 0.38 1.53
10 -1 -1 2.96 2.28
9 3 -1 -0.24 1.64
9 2 -1 3.79 2.00
9 0 -1 66.91 4.56
9 -1 -1 0.80 1.39
9 -1 -1 -0.29 1.57
9 -2 -1 3.19 1.90
9 -2 -1 4.77 1.97
9 -3 -1 1.08 1.55
9 -3 -1 0.35 1.65
8 7 -1 1.35 2.52
8 6 -1 46.26 4.98
8 5 -1 2.25 1.96
8 4 -1 68.04 5.12
8 3 -1 0.22 1.32
-8 -3 1 0.22 1.02
8 2 -1 1.98 1.44
8 2 -1 -0.56 1.03
8 1 -1 308.19 10.97
8 1 -1 303.61 11.35
8 0 -1 -0.71 1.23
8 0 -1 -0.92 1.30
8 -1 -1 297.58 11.14
8 -1 -1 299.44 11.10
8 -2 -1 0.61 1.26
8 -2 -1 1.25 1.50
8 -3 -1 0.49 1.28
8 -3 -1 0.60 1.36
8 -4 -1 64.46 4.90
8 -4 -1 58.82 4.77
8 -5 -1 2.65 2.11
7 7 -1 32.54 4.65
7 6 -1 1.60 2.01
7 5 -1 7.88 2.13
-7 -5 1 9.02 1.87
7 5 -1 9.37 2.37
7 4 -1 62.93 4.17
-7 -4 1 66.11 3.83
7 4 -1 66.77 4.76
7 3 -1 0.48 1.37
-7 -3 1 3.74 1.32
7 3 -1 6.40 1.60
7 2 -1 103.39 4.90
7 2 -1 103.54 5.61
7 1 -1 55.66 3.25
7 1 -1 50.52 3.31
7 1 -1 57.47 3.55
7 1 -1 55.92 3.79
7 0 -1 89.29 4.03
7 0 -1 82.38 4.54
7 0 -1 84.99 4.53
7 0 -1 89.35 4.65
7 -1 -1 56.20 3.72
7 -1 -1 51.96 3.75
7 -2 -1 97.97 5.22
7 -2 -1 100.76 5.47
7 -3 -1 2.84 1.49
7 -3 -1 3.74 1.76
7 -4 -1 65.47 4.66
7 -4 -1 60.50 4.57
7 -5 -1 10.22 2.40
7 -5 -1 8.52 2.51
6 8 -1 19.32 4.05
-6 -7 1 45.27 3.71
6 7 -1 42.95 4.93
-6 -6 1 13.18 2.19
6 6 -1 20.26 2.98
6 6 -1 20.75 3.30
6 5 -1 16.60 2.61
6 5 -1 16.67 2.69
-6 -5 1 15.23 2.00
-6 -4 1 2.73 1.23
6 4 -1 2.15 1.58
6 4 -1 2.92 1.41
6 3 -1 329.60 10.48
6 3 -1 316.00 11.49
-6 -3 1 321.98 10.36
6 2 -1 580.49 17.09
6 2 -1 587.11 17.85
6 1 -1 171.01 6.59
6 1 -1 171.63 6.93
6 1 -1 171.14 6.30
6 1 -1 179.79 6.16
6 0 -1 -0.05 0.69
6 0 -1 -0.25 0.69
6 0 -1 -0.08 0.46
6 0 -1 -0.21 0.67
6 -1 -1 164.85 6.67
6 -1 -1 168.00 5.68
6 -1 -1 163.42 6.68
6 -1 -1 174.58 6.27
6 -2 -1 582.17 17.24
6 -2 -1 569.51 17.56
6 -3 -1 298.89 10.79
-6 3 1 316.09 9.55
6 -3 -1 302.72 11.00
6 -4 -1 2.02 1.61
6 -4 -1 2.18 1.36
-6 4 1 1.24 1.19
6 -5 -1 12.02 2.57
6 -5 -1 10.07 2.19
-6 5 1 14.18 2.05
6 -6 -1 16.68 3.34
6 -6 -1 15.70 2.62
6 -7 -1 56.42 4.62
5 8 -1 10.29 3.15
5 7 -1 40.56 4.53
-5 -7 1 35.57 3.27
5 7 -1 39.31 3.81
-5 -6 1 18.83 2.46
5 6 -1 17.09 2.63
5 6 -1 24.97 3.36
-5 -5 1 239.23 8.47
5 5 -1 228.35 9.34
5 5 -1 237.22 9.48
5 4 -1 52.23 3.56
-5 -4 1 47.55 2.90
5 4 -1 54.46 3.74
5 3 -1 107.30 5.33
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4 2 -15 40.83 3.72
-4 -2 15 37.51 2.83
-4 -1 15 131.93 5.62
4 1 -15 124.19 6.67
4 0 -15 0.61 1.34
-4 0 15 -0.29 0.94
4 -1 -15 124.62 6.78
-4 1 15 124.98 5.79
-4 2 15 37.58 3.12
4 -2 -15 35.41 3.87
4 -3 -15 5.08 2.14
-4 3 15 7.64 1.89
4 -4 -15 34.65 4.30
3 4 -15 17.02 2.83
3 3 -15 99.11 5.88
-3 -2 15 137.98 5.69
3 2 -15 129.20 6.71
-3 -1 15 92.09 4.48
3 1 -15 93.41 5.41
3 0 -15 49.57 3.91
-3 0 15 49.83 3.34
3 -1 -15 89.79 5.28
-3 1 15 81.41 4.47
-3 2 15 132.56 6.19
3 -2 -15 140.24 7.22
-3 3 15 82.81 4.92
3 -3 -15 91.99 5.96
3 -4 -15 19.66 3.33
-3 4 15 20.65 2.79
3 -5 -15 -2.17 1.72
2 4 -15 33.36 3.47
2 3 -15 23.55 2.92
-2 -3 15 25.85 2.45
2 2 -15 50.16 3.97
-2 -2 15 55.07 3.38
2 1 -15 96.97 5.38
-2 -1 15 98.79 4.74
-2 0 15 -0.65 1.03
2 0 -15 0.96 1.24
2 -1 -15 86.72 5.14
-2 1 15 88.98 4.65
2 -2 -15 51.75 4.06
-2 2 15 48.42 3.54
-2 3 15 27.03 2.87
2 -3 -15 24.79 3.26
2 -4 -15 32.01 3.85
-2 4 15 31.52 3.28
-2 5 15 0.85 1.38
2 -5 -15 1.74 1.86
1 3 -15 35.36 3.24
-1 -3 15 37.59 2.94
1 2 -15 26.41 2.86
-1 -2 15 23.94 2.40
-1 -1 15 1.31 1.08
1 1 -15 2.42 1.30
1 0 -15 433.47 14.33
-1 0 15 429.33 13.43
-1 1 15 -0.37 0.95
1 -1 -15 0.05 1.02
1 -2 -15 26.15 3.04
-1 2 15 27.50 2.82
1 -3 -15 34.46 3.59
-1 3 15 31.65 2.99
1 -4 -15 8.95 2.41
-1 4 15 10.87 2.24
-1 5 15 47.28 4.03
0 -4 15 60.64 4.16
0 -3 15 13.83 2.22
0 -2 15 4.46 1.48
0 2 -15 11.14 2.06
0 -1 15 57.18 3.63
0 1 -15 57.63 3.93
0 0 15 2.79 1.34
0 0 -15 1.51 1.36
0 -1 -15 52.46 3.86
0 1 15 57.26 3.81
0 2 15 2.51 1.44
0 -2 -15 6.95 1.88
0 -3 -15 10.44 2.29
0 3 15 15.75 2.39
0 -4 -15 46.71 4.17
0 4 15 60.85 4.37
0 5 15 2.00 1.60
-1 6 -15 -0.43 1.61
-1 5 -15 1.27 1.64
1 -4 15 23.23 2.91
-1 4 -15 22.40 2.84
-1 3 -15 46.46 3.56
1 -3 15 49.03 3.71
-1 2 -15 23.49 2.69
1 -2 15 26.99 2.90
-1 1 -15 114.89 5.64
1 -1 15 102.47 5.26
-1 0 -15 7.90 1.89
1 0 15 9.32 1.86
1 1 15 111.70 5.64
-1 -1 -15 104.10 5.57
-1 -2 -15 18.97 2.62
1 2 15 21.21 2.69
-1 -3 -15 39.87 3.71
1 3 15 45.97 3.81
-1 -4 -15 19.30 2.99
1 4 15 20.98 3.00
-2 6 -15 8.54 2.62
-2 5 -15 1.19 1.63
2 -4 15 26.41 3.26
-2 4 -15 20.91 2.93
-2 3 -15 51.53 3.98
2 -3 15 43.84 3.82
2 -2 15 17.71 2.58
-2 2 -15 12.51 2.32
2 -1 15 12.13 2.02
-2 1 -15 11.04 2.04
2 -1 15 9.49 2.06
2 0 15 -0.63 1.07
-2 0 -15 0.46 1.08
2 0 15 -0.32 1.17
-2 -1 -15 12.48 2.26
2 1 15 11.21 2.26
2 1 15 12.00 2.03
2 2 15 9.09 2.14
2 2 15 14.31 2.18
-2 -2 -15 16.42 2.54
2 3 15 40.09 3.87
-2 -3 -15 41.64 3.82
2 4 15 18.83 3.08
-3 5 -15 13.63 2.93
-3 4 -15 1.21 1.68
-3 3 -15 2.47 1.74
3 -2 15 0.97 1.41
3 -1 15 1.51 1.52
3 -1 15 -0.32 1.26
3 0 15 153.43 7.47
3 0 15 154.97 6.89
-3 0 -15 153.87 7.02
3 1 15 0.12 1.44
-3 -1 -15 1.00 1.34
3 1 15 2.02 1.59
3 2 15 -0.21 1.25
-3 -2 -15 -0.39 1.13
3 2 15 0.56 1.43
3 3 15 -0.31 1.38
3 3 15 0.73 1.50
3 4 15 1.08 1.52
3 5 15 18.37 3.05
-4 5 -15 1.12 2.01
-4 4 -15 15.63 2.93
-4 3 -15 7.86 2.32
4 -2 15 1.48 1.66
4 -1 15 39.15 3.44
4 0 15 1.50 1.47
4 0 15 0.10 1.65
4 1 15 42.19 4.35
4 1 15 38.96 3.71
-4 -1 -15 36.89 3.42
4 2 15 -1.45 1.62
4 2 15 -0.34 1.39
4 3 15 9.77 2.42
4 4 15 18.68 3.05
4 5 15 0.91 1.81
-5 3 -15 2.67 2.00
5 -2 15 7.05 2.38
5 -1 15 32.10 3.50
5 0 15 30.29 3.46
5 1 15 33.45 3.73
5 2 15 4.38 1.99
5 3 15 0.35 1.81
5 4 15 8.92 2.66
6 -2 15 4.27 2.26
6 -1 15 17.67 3.02
6 0 15 0.84 1.73
6 1 15 19.05 3.32
6 2 15 5.03 2.37
6 1 -16 1.66 1.56
6 0 -16 46.42 3.92
-6 0 16 42.81 3.46
-5 -3 16 5.05 1.88
5 1 -16 77.58 5.44
-5 -1 16 77.92 4.36
-5 0 16 -0.27 1.20
5 0 -16 1.39 1.51
-5 1 16 75.29 4.52
5 -1 -16 73.55 5.47
5 -2 -16 7.28 2.52
5 -3 -16 6.01 2.48
4 3 -16 6.22 2.21
-4 -2 16 36.98 2.95
4 2 -16 39.12 3.95
4 1 -16 1.72 1.58
-4 -1 16 3.46 1.40
4 0 -16 52.87 4.41
-4 0 16 56.76 3.68
4 -1 -16 2.25 1.73
-4 1 16 4.26 1.51
-4 2 16 35.07 3.20
4 -2 -16 35.75 3.95
4 -3 -16 4.74 2.10
3 4 -16 9.24 2.45
3 3 -16 105.98 6.22
3 2 -16 63.36 4.63
-3 -2 16 61.16 3.75
3 1 -16 9.99 2.23
-3 -1 16 16.07 2.12
3 0 -16 0.82 1.32
-3 0 16 0.60 1.16
3 -1 -16 12.89 2.48
-3 1 16 13.15 2.05
-3 2 16 58.76 4.02
3 -2 -16 63.83 4.85
3 -3 -16 108.17 6.71
-3 3 16 102.68 5.65
3 -4 -16 8.27 2.68
2 4 -16 12.23 2.58
-2 -3 16 21.27 2.41
2 3 -16 27.85 3.20
-2 -2 16 29.43 2.66
2 2 -16 33.68 3.32
2 1 -16 16.01 2.57
-2 -1 16 17.38 2.20
-2 0 16 88.39 4.67
2 0 -16 87.53 5.21
-2 1 16 15.96 2.23
2 -1 -16 15.46 2.56
2 -2 -16 25.15 3.24
-2 2 16 27.03 2.85
2 -3 -16 18.07 3.09
-2 3 16 18.33 2.54
-2 4 16 12.16 2.41
2 -4 -16 12.91 2.89
1 3 -16 0.74 1.35
-1 -3 16 2.26 1.26
-1 -2 16 0.23 1.12
1 2 -16 -1.29 1.11
1 1 -16 160.54 7.34
-1 -1 16 166.65 6.92
1 0 -16 2.04 1.35
-1 0 16 -1.14 1.00
-1 1 16 153.41 6.80
1 -1 -16 163.89 7.59
1 -2 -16 0.31 1.15
-1 2 16 -0.66 0.99
1 -3 -16 2.33 1.56
-1 3 16 1.09 1.30
-1 4 16 45.37 3.86
0 -4 16 0.78 1.59
0 -3 16 28.93 2.94
0 2 -16 29.22 3.11
0 -2 16 26.99 2.71
0 -1 16 14.04 2.15
0 1 -16 13.66 2.28
0 0 16 173.76 7.32
0 0 -16 162.36 7.46
0 1 16 14.21 2.24
0 -1 -16 12.95 2.33
0 -2 -16 18.13 2.71
0 2 16 22.80 2.82
0 3 16 23.67 3.03
0 -3 -16 23.65 3.15
0 4 16 1.20 1.54
1 -4 16 0.63 1.56
1 -3 16 35.35 3.43
1 -2 16 117.22 6.01
-1 1 -16 42.78 3.50
1 -1 16 42.58 3.37
-1 0 -16 0.49 1.26
1 0 16 -0.81 1.05
-1 -1 -16 46.03 3.87
1 1 16 47.25 3.84
1 2 16 109.59 6.06
-1 -2 -16 104.98 6.07
1 3 16 35.20 3.69
-1 -3 -16 27.12 3.34
1 4 16 -0.35 1.45
-2 5 -16 4.54 2.22
-2 4 -16 0.05 1.59
-2 3 -16 26.06 3.18
-2 2 -16 23.33 2.90
2 -2 16 19.67 2.84
2 -1 16 23.27 2.96
-2 1 -16 20.21 2.70
2 -1 16 25.03 2.71
-2 0 -16 57.90 4.22
2 0 16 58.67 4.25
-2 -1 -16 21.78 2.90
2 1 16 21.45 2.93
2 2 16 21.20 3.09
-2 -2 -16 21.93 2.93
2 3 16 19.93 3.03
-3 5 -16 6.72 2.55
-3 4 -16 8.21 2.46
-3 3 -16 4.97 2.09
3 -1 16 69.49 4.57
-3 0 -16 1.54 1.54
3 0 16 -1.40 1.31
3 0 16 -0.97 1.32
-3 -1 -16 63.38 4.61
3 1 16 70.58 5.25
3 1 16 73.19 4.74
3 2 16 4.56 1.87
3 3 16 5.26 2.04
-4 4 -16 0.11 1.93
-4 3 -16 8.96 2.56
4 -1 16 -0.41 1.52
4 0 16 19.49 2.83
4 1 16 0.46 1.53
4 2 16 3.59 1.84
4 3 16 14.64 2.80
4 4 16 -0.66 1.50
-5 3 -16 3.77 2.28
5 -1 16 1.22 1.94
5 0 16 -1.02 1.49
5 1 16 3.66 2.13
5 2 16 29.23 3.70
5 3 16 3.96 2.22
-5 -1 17 4.73 1.60
-5 0 17 134.36 6.26
4 1 -17 61.60 4.82
-4 -1 17 64.60 4.07
4 0 -17 1.08 1.48
-4 0 17 -0.14 1.17
-4 1 17 67.86 4.37
4 -1 -17 71.23 5.33
3 3 -17 13.86 2.74
-3 -2 17 59.26 3.89
3 2 -17 60.17 4.76
-3 -1 17 28.55 2.71
3 1 -17 30.15 3.47
-3 0 17 9.25 1.93
3 0 -17 10.41 2.36
-3 1 17 30.09 2.90
3 -1 -17 28.38 3.43
3 -2 -17 61.19 4.94
-3 2 17 57.98 4.17
2 3 -17 47.07 4.26
-2 -2 17 2.05 1.42
2 2 -17 1.06 1.50
-2 -1 17 35.89 3.12
2 1 -17 36.25 3.69
-2 0 17 1.41 1.39
2 0 -17 0.99 1.32
2 -1 -17 31.76 3.54
-2 1 17 33.08 3.06
-2 2 17 1.05 1.27
2 -2 -17 2.46 1.78
1 3 -17 2.85 1.66
-1 -3 17 3.55 1.56
1 2 -17 10.55 2.31
-1 -2 17 10.75 2.00
-1 -1 17 1.88 1.44
1 1 -17 5.70 1.84
1 0 -17 113.58 6.23
-1 0 17 111.06 5.66
-1 1 17 4.75 1.75
1 -1 -17 4.47 1.90
1 -2 -17 9.11 2.37
-1 2 17 8.87 2.04
0 -3 17 18.38 2.67
0 2 -17 0.65 1.49
0 -2 17 1.33 1.33
0 1 -17 18.98 2.76
0 -1 17 17.58 2.41
0 0 -17 1.00 1.41
0 0 17 -0.38 1.26
0 1 17 23.10 2.81
0 -1 -17 19.92 2.89
0 -2 -17 0.88 1.31
0 2 17 0.61 1.46
1 -2 17 20.69 2.87
1 -1 17 19.39 2.62
-1 1 -17 25.13 3.01
1 0 17 2.11 1.44
-1 0 -17 2.46 1.67
-1 -1 -17 20.19 2.85
1 1 17 28.80 3.20
-2 0 -17 -0.61 1.21
-2 -1 -17 13.52 2.61
-3 4 -17 0.61 1.96
-3 3 -17 -0.47 1.49
-3 2 -17 5.11 2.00
3 -1 17 1.39 1.63
3 0 17 76.54 4.85
-3 0 -17 83.16 5.31
-4 3 -17 -1.35 1.73
-4 2 -17 5.66 2.42
4 -1 17 16.41 2.73
4 0 17 1.71 1.70
4 1 17 23.10 3.23
4 2 17 4.08 2.08
4 3 17 0.92 1.64
5 -1 17 7.52 2.56
5 0 17 3.34 2.10
5 1 17 11.77 2.77
-3 -2 18 35.48 3.27
-3 -1 18 26.27 2.84
-2 -2 18 45.92 3.60
-2 -1 18 0.49 1.45
1 2 -18 0.21 1.54
1 1 -18 100.19 5.95
-1 -1 18 94.66 5.28
1 0 -18 1.40 1.62
0 2 -18 42.25 3.95
0 1 -18 0.40 1.40
0 0 -18 44.54 4.05
-1 1 -18 5.55 2.05
-4 2 -18 0.61 2.17
4 -1 18 2.47 1.95
4 0 18 2.48 1.85
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 52098
_shelx_res_file
;
TITL test5 in P2/n
shelx.res
created by SHELXL-2018/1 at 22:02:35 on 12-Feb-2018
CELL 0.71073 7.7124 6.7898 14.3477 90.000 98.533 90.000
ZERR 2.00 0.0021 0.0018 0.0040 0.000 0.005 0.000
LATT 1
SYMM 0.5-X, Y, 0.5-Z
SFAC C H N Cl Co
UNIT 28 24 8 4 2
OMIT -2 50
ACTA
L.S. 12
BOND $H
FMAP 2
PLAN -8
CONF
WGHT 0.035500 0.249900
FVAR 0.87334
CO1 5 0.250000 0.212471 0.750000 10.50000 0.04471 0.03427 =
0.03654 0.00000 0.01225 0.00000
CL1 4 0.006988 0.401495 0.735567 11.00000 0.05074 0.04959 =
0.05785 0.00029 0.00925 0.00979
N1 3 0.227046 0.037255 0.635318 11.00000 0.04687 0.03420 =
0.04363 -0.00244 0.01213 -0.00291
N2 3 0.237302 -0.053891 0.487119 11.00000 0.04155 0.04763 =
0.04506 -0.01066 0.00219 0.00266
C2 1 0.325039 0.278098 0.522923 11.00000 0.05943 0.04927 =
0.04418 0.00328 0.00448 -0.00976
AFIX 43
H2 2 0.341071 0.383348 0.564797 11.00000 -1.20000
AFIX 0
C1 1 0.266369 0.095840 0.551451 11.00000 0.03827 0.04059 =
0.03669 -0.00365 0.00488 0.00179
C6 1 0.174141 -0.210609 0.531918 11.00000 0.05613 0.04031 =
0.06768 -0.01648 0.00227 -0.00174
AFIX 43
H6 2 0.141218 -0.332623 0.505604 11.00000 -1.20000
AFIX 0
C5 1 0.276950 -0.032381 0.396148 11.00000 0.05337 0.09627 =
0.03868 -0.02520 -0.00026 0.00847
AFIX 43
H5 2 0.261300 -0.136802 0.353786 11.00000 -1.20000
AFIX 0
C7 1 0.168860 -0.153666 0.621941 11.00000 0.05195 0.03532 =
0.06436 0.00375 0.01086 -0.00502
AFIX 43
H7 2 0.131285 -0.232355 0.668094 11.00000 -1.20000
AFIX 0
C3 1 0.358243 0.298761 0.432891 11.00000 0.06073 0.08081 =
0.04538 0.01542 0.00189 -0.01605
AFIX 43
H3 2 0.394972 0.419967 0.412794 11.00000 -1.20000
AFIX 0
C4 1 0.337864 0.140648 0.370597 11.00000 0.05401 0.11060 =
0.03812 0.00558 0.00540 -0.01052
AFIX 43
H4 2 0.367003 0.155512 0.310375 11.00000 -1.20000
AFIX 0
HKLF 4
REM test5 in P2/n
REM R1 = 0.0241 for 1241 Fo > 4sig(Fo) and 0.0254 for all 1307 data
REM 96 parameters refined using 0 restraints
END
WGHT 0.0347 0.2566
REM Highest difference peak 0.182, deepest hole -0.315, 1-sigma level 0.069
Q1 1 0.0198 0.1044 0.5769 11.00000 0.05 0.18
Q2 1 0.0217 -0.0272 0.4761 11.00000 0.05 0.17
Q3 1 0.4890 0.0479 0.3270 11.00000 0.05 0.16
Q4 1 0.4992 0.0381 0.5464 11.00000 0.05 0.16
Q5 1 0.0288 0.3909 0.6797 11.00000 0.05 0.16
Q6 1 0.5019 0.0735 0.6087 11.00000 0.05 0.15
Q7 1 0.4779 0.0740 0.5095 11.00000 0.05 0.15
Q8 1 -0.0036 0.0231 0.6402 11.00000 0.05 0.15
;
_shelx_res_checksum 69610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Co Co1 0.250000 0.21247(5) 0.750000 0.03788(13) Uani d 1
Cl Cl1 0.00699(6) 0.40150(8) 0.73557(4) 0.05261(16) Uani d 1
N N1 0.2270(2) 0.0373(2) 0.63532(10) 0.0410(3) Uani d 1
N N2 0.2373(2) -0.0539(2) 0.48712(11) 0.0452(4) Uani d 1
C C2 0.3250(3) 0.2781(3) 0.52292(15) 0.0513(5) Uani d 1
H H2 0.341071 0.383348 0.564797 0.062 Uiso calc 1
C C1 0.2664(2) 0.0958(3) 0.55145(12) 0.0386(4) Uani d 1
C C6 0.1741(3) -0.2106(3) 0.53192(17) 0.0554(5) Uani d 1
H H6 0.141218 -0.332623 0.505604 0.066 Uiso calc 1
C C5 0.2770(3) -0.0324(4) 0.39615(14) 0.0635(6) Uani d 1
H H5 0.261300 -0.136802 0.353786 0.076 Uiso calc 1
C C7 0.1689(3) -0.1537(3) 0.62194(16) 0.0503(5) Uani d 1
H H7 0.131285 -0.232355 0.668094 0.060 Uiso calc 1
C C3 0.3582(3) 0.2988(4) 0.43289(15) 0.0629(6) Uani d 1
H H3 0.394972 0.419967 0.412794 0.075 Uiso calc 1
C C4 0.3379(3) 0.1406(5) 0.37060(15) 0.0677(7) Uani d 1
H H4 0.367003 0.155512 0.310375 0.081 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 0.0447(2) 0.0343(2) 0.0365(2) 0.000 0.01225(14) 0.000
Cl1 0.0507(3) 0.0496(3) 0.0578(3) 0.0098(2) 0.0093(2) 0.0003(2)
N1 0.0469(8) 0.0342(8) 0.0436(8) -0.0029(6) 0.0121(7) -0.0024(6)
N2 0.0415(8) 0.0476(9) 0.0451(9) 0.0027(7) 0.0022(7) -0.0107(7)
C2 0.0594(12) 0.0493(11) 0.0442(11) -0.0098(9) 0.0045(9) 0.0033(9)
C1 0.0383(9) 0.0406(10) 0.0367(9) 0.0018(7) 0.0049(7) -0.0037(7)
C6 0.0561(12) 0.0403(11) 0.0677(14) -0.0017(9) 0.0023(10) -0.0165(9)
C5 0.0534(12) 0.0963(18) 0.0387(11) 0.0085(13) -0.0003(9) -0.0252(12)
C7 0.0520(11) 0.0353(9) 0.0644(12) -0.0050(9) 0.0109(9) 0.0038(9)
C3 0.0607(13) 0.0808(16) 0.0454(11) -0.0161(12) 0.0019(10) 0.0154(11)
C4 0.0540(13) 0.111(2) 0.0381(11) -0.0105(14) 0.0054(9) 0.0056(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N1 Co1 N1 . 2_556 107.70(5) y
N1 Co1 Cl1 . . 106.830(10) y
N1 Co1 Cl1 2_556 . 112.44(5) y
N1 Co1 Cl1 . 2_556 112.44(5) n
N1 Co1 Cl1 2_556 2_556 106.83(5) n
Cl1 Co1 Cl1 . 2_556 110.64(4) y
C1 N1 C7 . . 105.44(16) ?
C1 N1 Co1 . . 123.48(12) ?
C7 N1 Co1 . . 131.06(14) ?
C1 N2 C6 . . 107.13(16) ?
C1 N2 C5 . . 121.17(19) ?
C6 N2 C5 . . 131.65(19) ?
C3 C2 C1 . . 118.9(2) ?
C3 C2 H2 . . 120.5 ?
C1 C2 H2 . . 120.5 ?
N1 C1 N2 . . 110.35(16) ?
N1 C1 C2 . . 130.48(17) ?
N2 C1 C2 . . 119.15(17) ?
C7 C6 N2 . . 106.79(17) ?
C7 C6 H6 . . 126.6 ?
N2 C6 H6 . . 126.6 ?
C4 C5 N2 . . 119.0(2) ?
C4 C5 H5 . . 120.5 ?
N2 C5 H5 . . 120.5 ?
C6 C7 N1 . . 110.28(19) ?
C6 C7 H7 . . 124.9 ?
N1 C7 H7 . . 124.9 ?
C2 C3 C4 . . 120.7(2) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 . . 119.6 ?
C5 C4 C3 . . 120.9(2) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
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 N1 . 2.0168(4) y
Co1 N1 2_556 2.0169(15) ?
Co1 Cl1 . 2.2556(5) y
Co1 Cl1 2_556 2.2556(7) ?
N1 C1 . 1.344(2) ?
N1 C7 . 1.376(2) ?
N2 C1 . 1.369(2) ?
N2 C6 . 1.370(3) ?
N2 C5 . 1.392(3) ?
C2 C3 . 1.361(3) ?
C2 C1 . 1.400(3) ?
C2 H2 . 0.9300 ?
C6 C7 . 1.355(3) ?
C6 H6 . 0.9300 ?
C5 C4 . 1.337(4) ?
C5 H5 . 0.9300 ?
C7 H7 . 0.9300 ?
C3 C4 . 1.391(4) ?
C3 H3 . 0.9300 ?
C4 H4 . 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
C5 H5 Cl1 3_556 0.93 2.893 3.6630(10) 141
C7 H7 Cl1 1_545 0.93 2.883 3.7340(10) 153
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
N1 Co1 N1 C1 2_556 -157.31(17)
Cl1 Co1 N1 C1 2_556 -39.88(15)
Cl1 Co1 N1 C1 . 81.68(14)
N1 Co1 N1 C7 2_556 24.35(15)
Cl1 Co1 N1 C7 2_556 141.78(16)
Cl1 Co1 N1 C7 . -96.66(17)
C7 N1 C1 N2 . -1.1(2)
Co1 N1 C1 N2 . -179.77(11)
C7 N1 C1 C2 . 177.4(2)
Co1 N1 C1 C2 . -1.3(3)
C6 N2 C1 N1 . 1.2(2)
C5 N2 C1 N1 . -176.69(16)
C6 N2 C1 C2 . -177.42(18)
C5 N2 C1 C2 . 4.7(3)
C3 C2 C1 N1 . 179.1(2)
C3 C2 C1 N2 . -2.6(3)
C1 N2 C6 C7 . -0.9(2)
C5 N2 C6 C7 . 176.8(2)
C1 N2 C5 C4 . -2.7(3)
C6 N2 C5 C4 . 180.0(2)
N2 C6 C7 N1 . 0.2(2)
C1 N1 C7 C6 . 0.5(2)
Co1 N1 C7 C6 . 179.08(14)
C1 C2 C3 C4 . -1.3(3)
N2 C5 C4 C3 . -1.3(3)
C2 C3 C4 C5 . 3.4(4)
_cod_database_fobs_code 2242439