#------------------------------------------------------------------------------
#$Date: 2024-04-16 05:12:08 +0300 (Tue, 16 Apr 2024) $
#$Revision: 291226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023083.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_2023083
loop_
_publ_author_name
'N\"ather, Christian'
'Jess, Inke'
_publ_section_title
;
Synthesis, crystal structure and properties of the trigonal--bipyramidal
complex tris(2-methylpyridine N-oxide-\kO)bis(thiocyanato-\kN)cobalt(II)
;
_journal_coeditor_code JP2003
_journal_issue 5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024003050
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Co (N C S)2 (C6 H7 N O)3]'
_chemical_formula_moiety 'C20 H21 Co N5 O3 S2'
_chemical_formula_sum 'C20 H21 Co N5 O3 S2'
_chemical_formula_weight 502.47
_chemical_name_systematic
;
Tris(2-methylpyridine
N-oxide-\kO)bis(thiocyanato-\kN)cobalt(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 9
_space_group_name_Hall 'C -2yc'
_space_group_name_H-M_alt 'C 1 c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha 90
_cell_angle_beta 104.2990(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.9020(2)
_cell_length_b 26.4007(2)
_cell_length_c 7.19330(10)
_cell_measurement_reflns_used 17140
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 79.0130
_cell_measurement_theta_min 3.3500
_cell_volume 2190.26(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999) and XP in SHELXTL-PC (Sheldrick,
2008)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/4 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0355
_diffrn_reflns_av_unetI/netI 0.0210
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 33
_diffrn_reflns_limit_k_min -33
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 24478
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 80.228
_diffrn_reflns_theta_min 3.348
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 8.205
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.58081
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour pink
_exptl_crystal_density_diffrn 1.524
_exptl_crystal_description needle
_exptl_crystal_F_000 1036
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.618
_refine_diff_density_min -0.275
_refine_ls_abs_structure_details
;
Flack x determined using 1732 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.003(3)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.037
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 283
_refine_ls_number_reflns 4183
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.037
_refine_ls_R_factor_all 0.0334
_refine_ls_R_factor_gt 0.0331
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+1.9394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0887
_refine_ls_wR_factor_ref 0.0890
_reflns_number_gt 4137
_reflns_number_total 4183
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jp2003.cif
_cod_data_source_block I
_cod_database_code 2023083
_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
;
-14 2 -1 16.32 1.12
-14 4 0 24.83 1.39
-13 -1 -2 20.37 1.40
-13 1 -2 25.32 1.59
-13 -1 -1 19.18 1.78
-13 -1 -1 17.17 2.00
-13 1 -1 17.72 2.12
-13 1 -1 17.95 2.46
-13 -1 -1 20.15 2.44
-13 -3 -2 18.90 1.39
-13 3 -2 19.44 1.37
-13 3 -1 176.97 6.25
-13 3 -1 171.67 6.24
-13 -3 -1 189.14 6.51
-13 -3 -1 173.70 5.98
-13 3 -1 161.26 5.87
-13 -3 0 155.26 5.93
-13 3 0 138.52 5.60
-13 -3 1 68.87 3.70
-13 5 -2 11.77 1.46
-13 -5 -2 11.40 1.23
-13 5 -1 76.76 3.57
-13 -5 -1 75.81 3.64
-13 -5 -1 79.32 3.37
-13 -5 -1 78.15 3.74
-13 -5 0 6.12 2.12
-13 5 0 5.00 2.12
-13 -7 -2 62.31 2.34
-13 7 -2 58.24 2.39
-13 7 -1 20.44 2.00
-13 -7 -1 20.65 1.92
-13 -7 -1 18.64 2.03
-13 -7 0 12.46 2.04
-13 7 0 9.38 2.17
-13 7 1 42.10 2.91
-13 9 -1 39.13 2.10
-13 -9 -1 41.18 2.27
-13 9 0 7.52 2.03
-13 -9 0 9.61 1.96
-13 9 1 37.61 2.68
-13 -9 1 32.69 2.58
-13 -11 -1 8.92 1.29
-13 -11 0 77.10 3.54
-13 -11 1 16.47 2.04
-13 11 1 12.66 2.01
-13 -13 -1 20.39 1.13
-12 0 -3 1.77 1.12
-12 0 -3 1.75 1.52
-12 0 -2 67.47 3.19
-12 0 -2 72.43 3.68
-12 0 -2 78.20 3.95
-12 0 -1 2.81 2.29
-12 0 -1 1.62 2.64
-12 0 0 189.46 7.40
-12 -2 -3 123.19 4.21
-12 -2 -3 117.23 3.92
-12 2 -3 130.22 4.29
-12 2 -2 85.24 4.20
-12 2 -2 89.43 4.21
-12 -2 -2 82.13 4.06
-12 -2 -2 76.66 4.13
-12 -2 -2 80.74 3.95
-12 2 -2 81.69 3.74
-12 -2 -2 77.99 3.55
-12 2 -1 50.29 3.72
-12 -2 -1 51.23 3.60
-12 2 -1 49.12 3.09
-12 2 0 4.84 2.84
-12 -2 0 1.35 2.42
-12 -4 -3 15.09 1.61
-12 -4 -3 13.19 1.35
-12 4 -3 12.33 1.67
-12 4 -2 76.56 3.52
-12 -4 -2 90.24 4.02
-12 4 -2 78.21 4.09
-12 -4 -2 86.23 4.15
-12 -4 -2 82.82 3.99
-12 -4 -2 82.41 3.61
-12 -4 -1 6.48 2.85
-12 4 -1 11.82 2.93
-12 -4 -1 6.93 2.54
-12 4 0 230.22 8.74
-12 4 1 44.88 3.66
-12 -6 -3 22.90 1.81
-12 6 -3 24.24 1.88
-12 6 -3 25.78 1.63
-12 -6 -3 24.97 1.53
-12 -6 -2 9.87 1.90
-12 -6 -2 8.51 2.29
-12 -6 -2 10.24 2.23
-12 6 -2 10.31 2.36
-12 -6 -2 7.23 2.01
-12 -6 -2 9.89 2.09
-12 6 -2 11.32 2.02
-12 6 -1 181.61 7.11
-12 -6 -1 178.17 7.01
-12 -6 -1 171.63 6.62
-12 -6 -1 172.09 6.34
-12 6 0 41.01 3.77
-12 -6 0 38.42 3.54
-12 -6 1 455.64 14.89
-12 -8 -3 16.05 1.38
-12 -8 -3 13.06 1.09
-12 8 -3 16.09 1.15
-12 8 -3 16.07 1.36
-12 -8 -2 66.92 3.39
-12 8 -2 68.45 3.51
-12 8 -2 70.73 3.59
-12 -8 -2 72.60 3.45
-12 -8 -2 65.05 3.33
-12 8 -2 67.76 3.17
-12 -8 -2 71.76 3.20
-12 -8 -1 8.33 2.04
-12 -8 -1 6.90 2.06
-12 -8 -1 8.83 2.58
-12 8 -1 8.92 1.89
-12 -8 -1 7.82 2.51
-12 8 -1 10.56 2.80
-12 8 0 223.04 8.10
-12 -8 0 201.99 7.73
-12 8 0 196.62 7.60
-12 -10 -3 33.90 1.49
-12 10 -2 91.63 3.89
-12 -10 -2 90.53 3.59
-12 10 -2 85.05 3.43
-12 10 -2 96.47 3.81
-12 -10 -1 62.53 3.41
-12 10 -1 56.52 3.64
-12 10 -1 55.34 3.28
-12 -10 -1 58.83 3.49
-12 -10 -1 57.79 3.10
-12 -10 0 2.91 2.49
-12 10 0 4.65 2.42
-12 -10 0 3.94 2.23
-12 10 0 6.47 2.13
-12 -10 1 253.60 8.77
-12 10 1 228.32 8.57
-12 12 -2 34.62 1.95
-12 -12 -2 30.45 1.80
-12 -12 -1 34.21 2.33
-12 12 -1 35.93 2.40
-12 12 -1 36.15 2.83
-12 -12 -1 34.41 2.65
-12 12 -1 33.65 2.66
-12 -12 -1 38.43 2.77
-12 -12 0 29.28 2.79
-12 12 0 27.40 2.76
-12 12 1 73.60 3.89
-12 -12 1 67.89 3.67
-12 12 2 7.38 2.24
-12 -12 2 8.14 2.05
-12 -14 -2 38.34 1.75
-12 14 -2 35.96 1.78
-12 14 -1 67.11 3.25
-12 -14 -1 68.38 3.14
-12 -14 -1 64.41 2.77
-12 14 -1 58.09 2.60
-12 14 0 143.84 5.65
-12 -14 0 142.89 5.54
-12 -14 0 150.55 5.71
-12 -14 1 8.11 2.10
-12 14 1 10.15 2.24
-12 14 2 93.92 4.23
-12 -16 -1 30.43 1.59
-12 16 -1 37.51 1.93
-12 16 0 10.35 1.89
-12 16 0 8.59 1.53
-12 -16 1 97.24 4.02
-12 16 1 105.30 4.28
-12 16 2 32.02 2.39
-12 18 0 80.66 3.05
-11 1 -4 55.82 2.57
-11 -1 -4 59.93 2.69
-11 1 -4 59.02 2.59
-11 -1 -4 54.24 2.60
-11 1 -3 169.50 6.45
-11 -1 -3 154.58 6.32
-11 1 -3 157.14 6.31
-11 -1 -3 168.12 6.44
-11 1 -3 161.94 6.24
-11 -1 -3 160.95 6.31
-11 1 -3 162.91 6.07
-11 -1 -3 160.14 6.13
-11 1 -2 38.27 3.81
-11 -1 -2 36.31 3.74
-11 -1 -2 33.55 3.45
-11 1 -2 36.68 3.39
-11 -1 -2 32.07 3.10
-11 1 -2 35.55 3.03
-11 -1 -1 53.94 4.36
-11 1 -1 68.32 4.73
-11 1 0 285.62 10.46
-11 -1 0 283.77 10.32
-11 -3 -4 173.58 5.64
-11 3 -4 150.07 5.54
-11 3 -4 165.97 5.72
-11 3 -4 163.93 5.44
-11 -3 -4 165.42 5.52
-11 3 -3 15.42 2.27
-11 -3 -3 12.97 2.34
-11 3 -3 15.45 2.46
-11 -3 -3 14.49 2.54
-11 -3 -3 19.27 2.65
-11 3 -3 22.26 2.52
-11 -3 -3 13.68 2.18
-11 -3 -3 16.26 2.62
-11 -3 -2 266.59 9.63
-11 -3 -2 259.80 9.65
-11 3 -2 277.93 9.80
-11 3 -2 254.90 9.17
-11 -3 -2 251.70 9.12
-11 3 -2 246.70 8.89
-11 -3 -1 167.18 7.18
-11 3 -1 191.07 7.72
-11 3 -1 173.19 6.88
-11 -3 -1 175.20 6.87
-11 -3 0 164.71 6.82
-11 3 0 169.70 7.33
-11 5 -4 13.58 1.46
-11 5 -4 15.46 1.54
-11 -5 -4 17.47 1.58
-11 -5 -3 122.96 4.94
-11 5 -3 120.74 4.66
-11 5 -3 115.07 5.19
-11 -5 -3 121.70 5.08
-11 -5 -3 127.38 5.15
-11 5 -3 123.52 4.88
-11 -5 -3 106.49 4.78
-11 -5 -3 124.19 5.12
-11 5 -2 37.68 3.87
-11 -5 -2 29.25 3.59
-11 -5 -2 35.69 3.54
-11 5 -2 34.38 3.00
-11 -5 -2 33.92 3.19
-11 5 -2 36.16 2.76
-11 -5 -1 105.21 5.43
-11 5 -1 107.32 5.74
-11 5 -1 103.28 5.37
-11 -5 0 14.09 2.91
-11 5 0 10.55 2.95
-11 7 -4 37.83 1.84
-11 -7 -4 44.39 1.88
-11 7 -4 42.99 1.96
-11 -7 -3 17.52 2.09
-11 -7 -3 22.30 2.40
-11 7 -3 19.24 1.89
-11 -7 -3 20.59 2.58
-11 7 -3 21.37 2.55
-11 7 -3 19.12 2.40
-11 -7 -3 17.92 2.35
-11 7 -2 106.37 5.44
-11 -7 -2 118.51 5.36
-11 7 -2 96.46 4.55
-11 -7 -2 113.02 5.18
-11 -7 -2 110.71 4.99
-11 7 -1 43.45 3.96
-11 -7 -1 46.66 4.16
-11 -7 -1 49.00 3.76
-11 7 -1 48.56 4.44
-11 7 0 21.60 3.42
-11 -7 0 15.74 3.38
-11 7 1 39.63 3.52
-11 -7 1 33.65 3.37
-11 -9 -4 10.34 0.91
-11 9 -4 11.04 0.90
-11 9 -4 14.62 0.98
-11 -9 -4 13.40 0.97
-11 -9 -3 17.75 2.11
-11 -9 -3 13.25 2.25
-11 9 -3 12.31 2.21
-11 9 -3 16.75 2.07
-11 -9 -3 15.92 1.92
-11 9 -3 16.51 2.33
-11 -9 -2 63.16 3.75
-11 -9 -2 62.17 3.67
-11 -9 -2 61.68 3.90
-11 9 -2 62.12 4.10
-11 9 -2 56.76 3.57
-11 -9 -2 52.06 3.73
-11 -9 -1 43.24 3.84
-11 9 -1 39.75 3.24
-11 9 -1 45.70 3.88
-11 -9 -1 42.24 3.36
-11 9 0 17.97 3.37
-11 9 0 21.22 3.11
-11 -9 0 21.51 3.25
-11 9 1 88.25 4.95
-11 11 -3 16.19 1.96
-11 11 -3 13.45 1.79
-11 -11 -3 17.57 1.92
-11 11 -2 0.75 2.36
-11 -11 -2 1.11 2.12
-11 11 -2 1.27 2.01
-11 -11 -2 2.56 2.33
-11 11 -1 18.94 2.92
-11 -11 -1 16.76 3.00
-11 11 -1 16.30 2.42
-11 -11 -1 18.67 3.18
-11 11 -1 18.30 3.22
-11 11 0 221.53 8.45
-11 11 0 220.27 8.69
-11 -11 0 224.11 8.70
-11 -11 0 226.44 8.36
-11 11 1 87.39 4.67
-11 -13 -3 44.61 2.24
-11 13 -3 40.38 2.22
-11 -13 -3 45.70 2.19
-11 13 -3 45.14 2.23
-11 13 -2 8.71 2.25
-11 -13 -2 7.40 1.99
-11 13 -2 6.45 1.83
-11 13 -2 7.76 2.12
-11 13 -1 5.58 2.74
-11 -13 -1 6.86 2.53
-11 -13 -1 1.99 2.55
-11 13 -1 5.19 2.34
-11 13 -1 2.81 1.78
-11 13 0 22.95 2.59
-11 -13 0 27.38 2.82
-11 13 0 23.45 3.17
-11 -13 0 27.30 3.19
-11 13 0 27.40 3.47
-11 -13 1 224.11 8.07
-11 13 1 205.53 8.11
-11 -13 2 262.52 9.44
-11 13 2 274.19 9.51
-11 15 -3 1.05 0.80
-11 -15 -3 2.69 0.79
-11 15 -2 36.13 2.47
-11 -15 -2 35.95 2.39
-11 15 -2 39.08 2.38
-11 -15 -2 36.84 2.32
-11 15 -1 28.63 2.88
-11 -15 -1 31.13 2.75
-11 15 -1 29.51 2.42
-11 -15 -1 27.06 2.75
-11 -15 0 55.95 3.72
-11 15 0 55.15 3.74
-11 15 0 54.48 3.87
-11 -15 0 61.02 3.60
-11 -15 1 86.90 4.40
-11 -15 1 82.26 4.09
-11 15 1 87.69 4.50
-11 15 2 67.89 3.86
-11 17 -2 15.92 1.66
-11 -17 -2 15.90 1.50
-11 -17 -1 153.27 5.46
-11 17 -1 151.17 5.64
-11 17 -1 133.90 4.98
-11 17 -1 154.34 5.61
-11 -17 -1 155.84 5.57
-11 17 -1 159.45 5.58
-11 -17 -1 133.60 4.87
-11 17 0 62.88 3.67
-11 -17 0 58.72 3.22
-11 17 0 59.21 3.53
-11 -17 0 65.01 3.51
-11 -17 1 210.94 7.74
-11 -17 1 212.45 7.79
-11 17 1 236.16 8.19
-11 17 1 227.90 8.03
-11 17 2 16.36 2.46
-11 19 -1 9.96 1.32
-11 19 -1 12.79 1.70
-11 -19 0 103.52 4.10
-11 -19 0 105.60 4.11
-11 19 0 99.02 4.17
-11 19 0 104.03 4.29
-11 19 0 92.89 3.71
-11 19 1 51.54 3.14
-11 19 1 52.86 2.98
-11 -19 1 43.92 2.59
-11 19 1 50.86 2.66
-11 19 2 12.43 1.95
-11 21 0 8.95 1.21
-10 0 -5 0.25 0.96
-10 0 -5 1.48 1.09
-10 0 -4 61.02 3.52
-10 0 -4 63.86 3.47
-10 0 -4 53.27 3.13
-10 0 -4 59.01 3.50
-10 0 -3 3.57 3.04
-10 0 -3 2.95 2.84
-10 0 -3 3.45 3.21
-10 0 -2 4.15 2.86
-10 0 -2 7.67 3.70
-10 0 -1 4.51 2.54
-10 0 -1 3.11 3.44
-10 0 0 86.94 7.86
-10 0 0 86.20 4.99
-10 0 1 10.78 4.90
-10 0 1 -1.85 4.63
-10 0 2 150.56 8.83
-10 0 2 148.20 8.97
-10 0 2 154.73 9.19
-10 -2 -5 8.06 1.01
-10 2 -5 8.59 1.09
-10 -2 -5 11.19 1.24
-10 2 -5 8.34 1.13
-10 -2 -4 13.68 2.15
-10 -2 -4 14.87 2.54
-10 2 -4 19.01 2.53
-10 2 -4 17.57 2.48
-10 -2 -4 12.44 2.42
-10 -2 -4 16.30 2.57
-10 2 -4 17.47 2.61
-10 -2 -3 75.98 4.64
-10 2 -3 75.13 4.90
-10 -2 -3 82.04 4.86
-10 2 -3 82.50 4.61
-10 -2 -3 76.25 4.72
-10 2 -3 79.02 4.41
-10 -2 -3 84.97 4.60
-10 2 -2 513.41 16.60
-10 -2 -2 484.88 16.32
-10 2 -2 482.42 16.06
-10 2 -2 469.27 15.81
-10 -2 -2 477.75 15.97
-10 2 -1 208.20 8.53
-10 2 -1 235.59 9.09
-10 -2 -1 226.30 8.87
-10 2 0 115.28 8.71
-10 -2 0 104.32 8.36
-10 -2 0 109.27 5.43
-10 2 0 110.22 5.24
-10 2 1 39.13 5.87
-10 -2 1 29.25 5.51
-10 2 1 33.68 5.66
-10 -2 1 28.56 5.42
-10 2 2 492.18 18.55
-10 -2 2 460.16 18.41
-10 -2 2 448.83 18.45
-10 2 2 463.18 18.46
-10 2 3 369.32 15.24
-10 -2 3 352.04 14.91
-10 4 -5 8.63 1.01
-10 -4 -5 8.20 1.10
-10 4 -4 103.88 4.44
-10 -4 -4 100.77 4.50
-10 4 -4 100.29 4.34
-10 4 -4 98.58 4.43
-10 -4 -4 94.57 4.25
-10 4 -3 30.04 3.24
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10 -10 -3 7.34 2.50
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10 -10 -3 8.18 3.42
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10 -10 -3 10.29 3.90
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10 -10 -2 72.17 5.13
10 -10 -2 61.35 4.77
10 -10 -2 66.31 3.97
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10 -10 -2 60.54 4.44
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10 -10 -2 59.42 4.28
10 10 -2 52.43 4.45
10 10 -2 63.75 4.39
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10 10 -1 200.94 8.32
10 -10 -1 200.56 7.82
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10 10 -1 191.20 7.90
10 -10 -1 177.58 7.67
10 -10 -1 179.67 7.19
10 10 -1 177.42 7.26
10 -10 -1 175.90 7.69
10 10 -1 179.57 7.37
10 -10 -1 175.90 7.57
10 -10 -1 191.39 7.36
10 10 -1 182.21 7.82
10 -10 -1 185.62 7.23
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10 -10 0 151.01 6.51
10 -10 0 145.56 6.62
10 -10 0 138.72 6.13
10 10 0 141.39 6.15
10 10 0 146.72 6.83
10 -10 0 137.04 6.57
10 -10 0 148.24 6.41
10 10 0 153.56 6.65
10 10 0 160.86 7.29
10 -10 0 138.38 6.02
10 10 0 147.29 6.24
10 10 0 143.14 6.32
10 -10 1 113.70 5.67
10 10 1 112.11 6.20
10 -10 1 119.76 5.26
10 -10 1 113.79 5.21
10 10 1 105.49 5.13
10 10 1 106.18 5.76
10 -10 1 99.41 5.47
10 10 1 106.74 5.54
10 10 1 105.74 4.93
10 -10 1 115.77 5.18
10 10 1 104.26 5.24
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10 -10 2 208.05 7.52
10 10 2 203.05 7.54
10 -10 2 199.61 7.83
10 -10 2 174.71 7.62
10 -10 2 199.38 7.88
10 -10 2 198.94 7.42
10 10 2 209.16 8.04
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10 10 2 194.13 7.40
10 10 2 203.52 7.55
10 -10 2 201.78 7.46
10 -10 3 247.64 8.57
10 10 3 232.88 8.01
10 -10 3 238.58 8.07
10 -10 3 222.36 8.14
10 10 3 248.44 8.57
10 10 3 229.21 8.27
10 10 3 223.96 8.16
10 -10 3 237.45 8.01
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10 -12 -6 112.22 4.81
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10 -12 -5 98.29 5.13
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10 -12 -4 206.89 8.28
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10 -12 -2 283.27 11.00
10 12 -2 313.13 11.22
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10 -12 -2 313.28 10.65
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10 -12 -2 272.23 10.37
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10 12 0 540.64 16.95
10 12 0 480.98 15.66
10 -12 0 445.18 15.81
10 -12 0 490.60 16.03
10 -12 0 528.70 16.46
10 12 0 471.94 15.67
10 12 0 486.28 15.97
10 -12 0 513.49 16.24
10 -12 1 279.63 9.90
10 12 1 291.09 10.13
10 12 1 264.35 9.50
10 12 1 282.39 10.68
10 -12 1 276.55 9.91
10 -12 1 286.30 10.26
10 -12 2 145.14 6.26
10 12 2 140.53 6.22
10 -12 3 86.09 4.24
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10 -14 -5 122.84 5.20
10 -14 -5 114.44 5.17
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10 -14 -5 117.80 5.63
10 -14 -5 120.89 5.76
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10 -14 -4 79.87 5.01
10 -14 -4 73.40 4.16
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10 -14 -3 158.82 6.90
10 -14 -3 154.29 7.01
10 -14 -3 139.42 5.89
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10 -14 -3 158.00 7.03
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10 14 -2 11.33 3.49
10 -14 -2 11.64 2.80
10 -14 -2 10.58 3.58
10 -14 -2 13.05 3.64
10 14 -2 10.00 2.99
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10 -14 -1 90.57 5.10
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10 14 -1 83.33 4.80
10 -14 -1 86.14 5.25
10 14 0 159.53 6.61
10 14 0 160.84 6.54
10 -14 0 155.53 6.40
10 -14 0 174.31 7.18
10 -14 0 172.46 7.12
10 14 0 180.12 7.26
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10 14 1 78.81 4.48
10 -14 1 78.92 3.98
10 -14 1 79.44 4.73
10 -14 1 79.70 4.47
10 14 2 44.73 3.57
10 14 2 44.93 3.86
10 -14 2 40.85 3.02
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10 -16 -5 55.90 3.04
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10 -16 -3 232.11 9.05
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10 -16 -2 27.97 3.66
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10 16 0 232.83 8.51
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10 16 1 13.40 3.28
10 16 1 12.45 2.66
10 -16 1 12.61 2.77
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10 18 1 95.39 4.70
10 -18 1 105.11 4.32
10 18 1 93.78 4.24
10 -18 2 5.71 1.33
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10 18 2 3.89 1.89
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11 -1 -3 6.12 3.59
11 1 -3 6.29 3.53
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11 -1 -3 6.46 3.12
11 -1 -3 3.45 3.21
11 1 -3 6.10 3.29
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11 -1 -2 41.49 4.03
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11 -1 -2 34.77 3.51
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11 -1 -1 178.00 7.88
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11 -1 -1 183.63 8.00
11 -1 0 295.93 10.62
11 -1 0 274.50 10.53
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11 1 0 285.76 10.54
11 -1 0 268.96 9.59
11 1 1 7.81 2.81
11 -1 1 6.44 3.56
11 1 1 6.92 4.17
11 -1 1 8.27 3.59
11 -1 1 4.68 2.91
11 1 1 4.19 3.10
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11 -1 2 15.16 3.09
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11 -1 2 14.93 3.60
11 1 2 16.32 3.81
11 -1 3 143.63 5.98
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11 -1 3 166.80 6.33
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11 -1 4 38.26 2.30
11 -1 4 37.08 2.38
11 -3 -5 6.45 2.43
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11 -3 -5 10.61 3.54
11 -3 -5 8.59 3.62
11 3 -5 7.18 3.19
11 -3 -5 5.25 3.52
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11 -3 -4 46.84 4.65
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11 -3 -4 44.77 3.92
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11 -3 -4 48.34 4.35
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11 -3 -4 43.11 3.99
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11 -3 -3 81.12 5.14
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11 -3 -3 85.86 4.90
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11 -3 -2 84.37 5.82
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11 -3 -1 161.22 7.52
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11 -3 -1 161.94 8.24
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11 -3 -1 168.90 7.05
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11 -3 -1 162.16 7.40
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11 -3 0 138.02 6.50
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11 -3 1 208.62 8.75
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11 5 2 9.01 3.34
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14 8 -1 24.37 1.63
14 8 -1 26.88 1.78
14 -8 -1 24.90 1.50
14 -8 0 49.41 2.24
14 10 -4 74.85 2.80
14 -10 -3 62.50 2.82
14 10 -3 60.28 2.84
14 -10 -2 58.19 2.56
14 -10 -2 53.76 2.57
14 10 -2 62.90 2.67
14 10 -2 56.53 2.61
14 10 -2 58.96 2.65
14 -10 -1 128.96 4.06
14 10 -1 117.85 3.90
14 -10 0 50.48 2.00
14 12 -3 38.16 1.82
14 12 -2 64.16 2.54
14 12 -2 63.09 2.55
14 -12 -2 65.55 2.51
14 12 -1 64.46 2.34
15 -1 -3 146.15 4.80
15 -1 -3 144.29 4.82
15 -1 -2 55.42 2.34
15 1 -2 56.43 2.39
15 -1 -1 38.00 1.65
15 3 -3 4.13 0.94
15 -3 -2 44.44 1.87
15 3 -2 44.50 1.92
15 3 -2 45.75 2.01
TITL IJ1018_auto in Cc
REM Cc (#9 in standard setting)
CELL 1.54184 11.901958 26.400684 7.193278 90.0000 104.2986 90.0000
ZERR 4.00 0.000137 0.000250 0.000083 0.0000 0.0011 0.0000
LATT -7
SYMM x,-y, z+1/2
SFAC C H N O S Co
UNIT 80.00 84.00 20.00 12.00 8.00 4.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 40361
_shelx_res_file
;
TITL IJ1018_auto in Cc #9
ij1018.res
created by SHELXL-2016/6 at 14:26:38 on 21-Feb-2023
REM reset to Cc #9
CELL 1.54184 11.902 26.4007 7.1933 90 104.299 90
ZERR 4 0.0002 0.0002 0.0001 0 0.001 0
LATT -7
SYMM +X,-Y,0.5+Z
SFAC C H Co N O S
UNIT 80 84 4 20 12 8
EQIV $1 +X,+Y,-1+Z
EQIV $2 +X,2-Y,0.5+Z
L.S. 10
PLAN 10
TEMP -173
HTAB C26 O31
HTAB C14 S1_$1
HTAB C15 O31_$1
HTAB C32 S2_$2
BOND $H
HTAB
fmap 2
acta
REM
REM
REM
WGHT 0.063600 1.939400
FVAR 0.35528
CO1 3 0.631190 0.867375 0.799699 11.00000 0.02078 0.02040 =
0.01941 -0.00041 0.00833 -0.00065
N1 4 0.471949 0.831127 0.769798 11.00000 0.02188 0.02555 =
0.02475 -0.00141 0.00891 -0.00345
C1 1 0.381110 0.824555 0.798200 11.00000 0.02643 0.02196 =
0.01927 0.00046 0.00466 -0.00110
S1 6 0.253904 0.816321 0.842390 11.00000 0.02380 0.03958 =
0.03084 0.00356 0.01237 -0.00340
N2 4 0.790719 0.901304 0.846682 11.00000 0.02189 0.02645 =
0.02552 -0.00075 0.00786 -0.00262
C2 1 0.881151 0.920309 0.880412 11.00000 0.02764 0.02233 =
0.02130 0.00121 0.00883 0.00361
S2 6 1.009336 0.947043 0.925981 11.00000 0.02556 0.03835 =
0.02963 -0.00150 0.00595 -0.00826
O11 5 0.688743 0.812519 0.657033 11.00000 0.02323 0.02603 =
0.03769 -0.00964 0.01485 -0.00625
N11 4 0.613838 0.778224 0.561610 11.00000 0.02166 0.02373 =
0.03359 -0.00754 0.01431 -0.00203
C11 1 0.603473 0.732623 0.640553 11.00000 0.02297 0.02778 =
0.03006 -0.00115 0.01163 -0.00007
C12 1 0.525359 0.697816 0.532960 11.00000 0.02689 0.02645 =
0.03274 -0.00273 0.01749 -0.00091
AFIX 43
H12 2 0.518236 0.665128 0.584075 11.00000 -1.20000
AFIX 0
C13 1 0.458933 0.710240 0.354711 11.00000 0.02462 0.03357 =
0.03059 -0.00889 0.01140 -0.00115
AFIX 43
H13 2 0.404785 0.686632 0.283627 11.00000 -1.20000
AFIX 0
C14 1 0.471453 0.757546 0.279087 11.00000 0.02589 0.03593 =
0.02766 0.00002 0.01043 0.00316
AFIX 43
H14 2 0.425779 0.766777 0.155868 11.00000 -1.20000
AFIX 0
C15 1 0.550235 0.790802 0.383674 11.00000 0.03096 0.02771 =
0.03122 0.00248 0.01644 0.00555
AFIX 43
H15 2 0.560585 0.823010 0.331396 11.00000 -1.20000
AFIX 0
O21 5 0.554407 0.925835 0.636498 11.00000 0.02290 0.02735 =
0.03071 0.00688 0.00769 -0.00033
N21 4 0.439463 0.925950 0.558607 11.00000 0.02327 0.02277 =
0.02521 0.00546 0.00605 0.00157
C21 1 0.366301 0.941424 0.665256 11.00000 0.03183 0.02202 =
0.02671 0.00242 0.00955 0.00039
C22 1 0.248944 0.943835 0.577974 11.00000 0.03111 0.03090 =
0.02891 0.00526 0.01354 0.00272
AFIX 43
H22 2 0.196291 0.954631 0.649971 11.00000 -1.20000
AFIX 0
C23 1 0.207419 0.930703 0.387076 11.00000 0.02724 0.03613 =
0.03240 0.00506 0.00551 -0.00404
AFIX 43
H23 2 0.126916 0.932915 0.327424 11.00000 -1.20000
AFIX 0
C24 1 0.284460 0.914332 0.284248 11.00000 0.03539 0.03245 =
0.02424 0.00253 0.00685 -0.00444
AFIX 43
H24 2 0.257430 0.904713 0.153547 11.00000 -1.20000
AFIX 0
C25 1 0.400128 0.912145 0.372940 11.00000 0.03229 0.02896 =
0.02595 0.00330 0.01084 0.00242
AFIX 43
H25 2 0.453469 0.900781 0.303152 11.00000 -1.20000
AFIX 0
O31 5 0.634454 0.867957 1.084157 11.00000 0.02237 0.03218 =
0.02030 -0.00026 0.00707 -0.00397
N31 4 0.738830 0.871316 1.211154 11.00000 0.02775 0.03493 =
0.02064 -0.00071 0.01168 -0.00669
C31 1 0.780396 0.916365 1.286680 11.00000 0.03612 0.03219 =
0.02631 -0.00134 0.01549 -0.00668
C32 1 0.887322 0.916777 1.419515 11.00000 0.03091 0.04799 =
0.02416 -0.00303 0.01171 -0.00950
AFIX 43
H32 2 0.918314 0.948072 1.474374 11.00000 -1.20000
AFIX 0
C33 1 0.948890 0.873278 1.473054 11.00000 0.02939 0.05053 =
0.02510 0.00167 0.01162 -0.00663
AFIX 43
H33 2 1.021778 0.874207 1.564265 11.00000 -1.20000
AFIX 0
C34 1 0.903020 0.827423 1.391624 11.00000 0.03547 0.03811 =
0.02942 0.00532 0.01481 0.00359
AFIX 43
H34 2 0.944526 0.796754 1.427124 11.00000 -1.20000
AFIX 0
C35 1 0.798636 0.826902 1.261254 11.00000 0.03291 0.03312 =
0.02713 -0.00056 0.01488 -0.00516
AFIX 43
H35 2 0.767106 0.795842 1.204877 11.00000 -1.20000
AFIX 0
C36 1 0.708793 0.961746 1.222496 11.00000 0.03744 0.03398 =
0.04016 -0.00406 0.01378 -0.00215
AFIX 137
H36A 2 0.637607 0.959791 1.267447 11.00000 -1.50000
H36B 2 0.688837 0.963430 1.082058 11.00000 -1.50000
H36C 2 0.752416 0.992135 1.275386 11.00000 -1.50000
AFIX 0
C16 1 0.674030 0.723480 0.838159 11.00000 0.03054 0.03767 =
0.02993 0.00110 0.00851 -0.00197
AFIX 137
H16A 2 0.648259 0.746150 0.927280 11.00000 -1.50000
H16B 2 0.755859 0.730027 0.843848 11.00000 -1.50000
H16C 2 0.664650 0.688212 0.874079 11.00000 -1.50000
AFIX 0
C26 1 0.418542 0.955159 0.869093 11.00000 0.03125 0.02998 =
0.02703 -0.00154 0.01030 0.00312
AFIX 137
H26A 2 0.480012 0.980250 0.875055 11.00000 -1.50000
H26B 2 0.451361 0.924805 0.940647 11.00000 -1.50000
H26C 2 0.358631 0.969462 0.925716 11.00000 -1.50000
AFIX 0
HKLF 4
REM IJ1018_auto in Cc #9
REM R1 = 0.0331 for 4137 Fo > 4sig(Fo) and 0.0334 for all 4183 data
REM 283 parameters refined using 2 restraints
END
WGHT 0.0636 1.9395
REM Instructions for potential hydrogen bonds
HTAB C14 S1_$1
HTAB C15 O31_$1
HTAB C32 S2_$2
HTAB C26 O31
REM Highest difference peak 0.618, deepest hole -0.275, 1-sigma level 0.062
Q1 1 0.6277 0.9057 0.7922 11.00000 0.05 0.62
Q2 1 0.6274 0.8285 0.8028 11.00000 0.05 0.59
Q3 1 1.0192 0.9123 0.9297 11.00000 0.05 0.45
Q4 1 0.2430 0.8523 0.8490 11.00000 0.05 0.44
Q5 1 0.8084 0.8694 1.2836 11.00000 0.05 0.42
Q6 1 0.5460 0.8654 0.7209 11.00000 0.05 0.40
Q7 1 0.7055 0.8636 0.8602 11.00000 0.05 0.38
Q8 1 0.2519 0.7784 0.8545 11.00000 0.05 0.36
Q9 1 1.0074 0.9886 0.9225 11.00000 0.05 0.35
Q10 1 0.7983 0.9654 1.3321 11.00000 0.05 0.33
;
_shelx_res_checksum 19058
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, 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 0.63119(5) 0.86737(2) 0.79970(6) 0.01961(14) Uani d 1 . .
N N1 0.4719(3) 0.83113(11) 0.7698(4) 0.0235(6) Uani d 1 . .
C C1 0.3811(3) 0.82456(12) 0.7982(5) 0.0227(7) Uani d 1 . .
S S1 0.25390(8) 0.81632(4) 0.84239(13) 0.0304(2) Uani d 1 . .
N N2 0.7907(3) 0.90130(11) 0.8467(4) 0.0243(6) Uani d 1 . .
C C2 0.8812(3) 0.92031(13) 0.8804(5) 0.0233(7) Uani d 1 . .
S S2 1.00934(8) 0.94704(4) 0.92598(13) 0.0313(2) Uani d 1 . .
O O11 0.6887(2) 0.81252(9) 0.6570(4) 0.0277(6) Uani d 1 . .
N N11 0.6138(3) 0.77822(11) 0.5616(5) 0.0250(6) Uani d 1 . .
C C11 0.6035(3) 0.73262(14) 0.6406(6) 0.0260(7) Uani d 1 . .
C C12 0.5254(3) 0.69782(14) 0.5330(6) 0.0269(7) Uani d 1 . .
H H12 0.518236 0.665128 0.584075 0.032 Uiso calc 1 . .
C C13 0.4589(3) 0.71024(15) 0.3547(6) 0.0288(8) Uani d 1 . .
H H13 0.404785 0.686632 0.283627 0.035 Uiso calc 1 . .
C C14 0.4715(3) 0.75755(15) 0.2791(6) 0.0292(8) Uani d 1 . .
H H14 0.425779 0.766777 0.155868 0.035 Uiso calc 1 . .
C C15 0.5502(4) 0.79080(14) 0.3837(6) 0.0284(8) Uani d 1 . .
H H15 0.560585 0.823010 0.331396 0.034 Uiso calc 1 . .
O O21 0.5544(2) 0.92584(9) 0.6365(4) 0.0268(5) Uani d 1 . .
N N21 0.4395(3) 0.92595(11) 0.5586(4) 0.0237(6) Uani d 1 . .
C C21 0.3663(3) 0.94142(13) 0.6653(5) 0.0264(8) Uani d 1 . .
C C22 0.2489(4) 0.94383(14) 0.5780(6) 0.0292(8) Uani d 1 . .
H H22 0.196291 0.954631 0.649971 0.035 Uiso calc 1 . .
C C23 0.2074(4) 0.93070(15) 0.3871(6) 0.0323(8) Uani d 1 . .
H H23 0.126916 0.932915 0.327424 0.039 Uiso calc 1 . .
C C24 0.2845(4) 0.91433(15) 0.2842(6) 0.0308(8) Uani d 1 . .
H H24 0.257430 0.904713 0.153547 0.037 Uiso calc 1 . .
C C25 0.4001(4) 0.91215(14) 0.3729(6) 0.0284(8) Uani d 1 . .
H H25 0.453469 0.900781 0.303152 0.034 Uiso calc 1 . .
O O31 0.6345(2) 0.86796(9) 1.0842(4) 0.0246(5) Uani d 1 . .
N N31 0.7388(3) 0.87132(12) 1.2112(5) 0.0268(7) Uani d 1 . .
C C31 0.7804(4) 0.91637(15) 1.2867(6) 0.0302(8) Uani d 1 . .
C C32 0.8873(4) 0.91678(17) 1.4195(6) 0.0335(9) Uani d 1 . .
H H32 0.918314 0.948072 1.474374 0.040 Uiso calc 1 . .
C C33 0.9489(4) 0.87328(17) 1.4731(6) 0.0342(9) Uani d 1 . .
H H33 1.021778 0.874207 1.564265 0.041 Uiso calc 1 . .
C C34 0.9030(4) 0.82742(16) 1.3916(6) 0.0331(9) Uani d 1 . .
H H34 0.944526 0.796754 1.427124 0.040 Uiso calc 1 . .
C C35 0.7986(4) 0.82690(15) 1.2613(6) 0.0297(8) Uani d 1 . .
H H35 0.767106 0.795842 1.204877 0.036 Uiso calc 1 . .
C C36 0.7088(4) 0.96175(16) 1.2225(7) 0.0365(9) Uani d 1 . .
H H36A 0.637607 0.959791 1.267447 0.055 Uiso calc 1 . .
H H36B 0.688837 0.963430 1.082058 0.055 Uiso calc 1 . .
H H36C 0.752416 0.992135 1.275386 0.055 Uiso calc 1 . .
C C16 0.6740(4) 0.72348(16) 0.8382(6) 0.0325(8) Uani d 1 . .
H H16A 0.648259 0.746150 0.927280 0.049 Uiso calc 1 . .
H H16B 0.755859 0.730027 0.843848 0.049 Uiso calc 1 . .
H H16C 0.664650 0.688212 0.874079 0.049 Uiso calc 1 . .
C C26 0.4185(4) 0.95516(14) 0.8691(6) 0.0289(8) Uani d 1 . .
H H26A 0.480012 0.980250 0.875055 0.043 Uiso calc 1 . .
H H26B 0.451361 0.924805 0.940647 0.043 Uiso calc 1 . .
H H26C 0.358631 0.969462 0.925716 0.043 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 0.0208(3) 0.0204(2) 0.0194(3) -0.0007(2) 0.0083(2) -0.0004(2)
N1 0.0219(14) 0.0255(13) 0.0247(14) -0.0035(11) 0.0089(12) -0.0014(11)
C1 0.0264(17) 0.0220(14) 0.0193(16) -0.0011(13) 0.0047(13) 0.0005(12)
S1 0.0238(4) 0.0396(5) 0.0308(5) -0.0034(3) 0.0124(4) 0.0036(4)
N2 0.0219(14) 0.0265(14) 0.0255(15) -0.0026(11) 0.0079(12) -0.0007(11)
C2 0.0276(18) 0.0223(15) 0.0213(16) 0.0036(12) 0.0088(14) 0.0012(11)
S2 0.0256(4) 0.0383(5) 0.0296(5) -0.0083(4) 0.0060(4) -0.0015(4)
O11 0.0232(12) 0.0260(11) 0.0377(15) -0.0062(9) 0.0148(11) -0.0096(10)
N11 0.0217(14) 0.0237(13) 0.0336(16) -0.0020(11) 0.0143(12) -0.0075(12)
C11 0.0230(16) 0.0278(16) 0.0301(19) -0.0001(13) 0.0116(15) -0.0012(14)
C12 0.0269(17) 0.0265(16) 0.0327(19) -0.0009(14) 0.0175(15) -0.0027(14)
C13 0.0246(17) 0.0336(18) 0.0306(19) -0.0011(14) 0.0114(15) -0.0089(15)
C14 0.0259(18) 0.0359(19) 0.0277(18) 0.0032(15) 0.0104(15) 0.0000(14)
C15 0.0310(18) 0.0277(17) 0.0312(19) 0.0055(14) 0.0164(15) 0.0025(14)
O21 0.0229(12) 0.0274(12) 0.0307(13) -0.0003(9) 0.0077(10) 0.0069(10)
N21 0.0233(15) 0.0228(13) 0.0252(15) 0.0016(11) 0.0060(12) 0.0055(11)
C21 0.0318(19) 0.0220(15) 0.0267(18) 0.0004(13) 0.0096(15) 0.0024(12)
C22 0.031(2) 0.0309(17) 0.0289(19) 0.0027(14) 0.0135(16) 0.0053(14)
C23 0.0272(19) 0.0361(19) 0.032(2) -0.0040(15) 0.0055(16) 0.0051(16)
C24 0.035(2) 0.0325(18) 0.0242(17) -0.0044(15) 0.0068(16) 0.0025(14)
C25 0.0323(19) 0.0290(17) 0.0260(18) 0.0024(15) 0.0108(15) 0.0033(14)
O31 0.0224(12) 0.0322(13) 0.0203(12) -0.0040(9) 0.0071(10) -0.0003(9)
N31 0.0277(16) 0.0349(16) 0.0206(14) -0.0067(12) 0.0117(13) -0.0007(11)
C31 0.036(2) 0.0322(18) 0.0263(18) -0.0067(15) 0.0155(16) -0.0013(14)
C32 0.031(2) 0.048(2) 0.0242(18) -0.0095(17) 0.0117(15) -0.0030(16)
C33 0.029(2) 0.051(2) 0.0251(19) -0.0066(16) 0.0116(16) 0.0017(16)
C34 0.035(2) 0.0381(19) 0.029(2) 0.0036(17) 0.0148(17) 0.0053(15)
C35 0.0329(19) 0.0331(18) 0.0271(18) -0.0052(15) 0.0149(15) -0.0006(14)
C36 0.037(2) 0.0340(19) 0.040(2) -0.0022(16) 0.0138(18) -0.0041(17)
C16 0.031(2) 0.0377(19) 0.030(2) -0.0020(15) 0.0085(16) 0.0011(15)
C26 0.0312(19) 0.0300(17) 0.0270(18) 0.0031(15) 0.0103(15) -0.0015(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N2 Co1 N1 . . 176.35(13) y
O11 Co1 N1 . . 91.87(12) y
O11 Co1 N2 . . 88.87(12) y
O11 Co1 O21 . . 114.88(12) y
O11 Co1 O31 . . 126.83(11) y
O21 Co1 N1 . . 91.23(11) y
O21 Co1 N2 . . 91.70(12) y
O21 Co1 O31 . . 118.20(11) y
O31 Co1 N1 . . 84.17(12) y
O31 Co1 N2 . . 92.52(12) y
C1 N1 Co1 . . 155.7(3) y
N1 C1 S1 . . 178.6(3) ?
C2 N2 Co1 . . 177.5(3) ?
N2 C2 S2 . . 179.4(4) ?
N11 O11 Co1 . . 119.1(2) ?
O11 N11 C11 . . 120.5(3) ?
O11 N11 C15 . . 117.7(3) ?
C11 N11 C15 . . 121.8(3) ?
N11 C11 C12 . . 118.1(3) ?
N11 C11 C16 . . 117.4(3) ?
C12 C11 C16 . . 124.5(4) ?
C11 C12 H12 . . 119.6 ?
C13 C12 C11 . . 120.8(4) ?
C13 C12 H12 . . 119.6 ?
C12 C13 H13 . . 120.3 ?
C12 C13 C14 . . 119.4(4) ?
C14 C13 H13 . . 120.3 ?
C13 C14 H14 . . 120.4 ?
C15 C14 C13 . . 119.3(4) ?
C15 C14 H14 . . 120.4 ?
N11 C15 C14 . . 120.6(3) ?
N11 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
N21 O21 Co1 . . 120.8(2) ?
O21 N21 C21 . . 119.6(3) ?
O21 N21 C25 . . 118.7(3) ?
C25 N21 C21 . . 121.7(3) ?
N21 C21 C22 . . 118.3(3) ?
N21 C21 C26 . . 117.4(3) ?
C22 C21 C26 . . 124.4(4) ?
C21 C22 H22 . . 119.6 ?
C23 C22 C21 . . 120.8(4) ?
C23 C22 H22 . . 119.6 ?
C22 C23 H23 . . 120.4 ?
C24 C23 C22 . . 119.2(4) ?
C24 C23 H23 . . 120.4 ?
C23 C24 H24 . . 120.4 ?
C25 C24 C23 . . 119.2(4) ?
C25 C24 H24 . . 120.4 ?
N21 C25 C24 . . 120.8(4) ?
N21 C25 H25 . . 119.6 ?
C24 C25 H25 . . 119.6 ?
N31 O31 Co1 . . 117.8(2) ?
O31 N31 C35 . . 116.9(3) ?
C31 N31 O31 . . 121.0(3) ?
C31 N31 C35 . . 122.2(4) ?
N31 C31 C32 . . 117.8(4) ?
N31 C31 C36 . . 117.6(4) ?
C32 C31 C36 . . 124.6(4) ?
C31 C32 H32 . . 119.2 ?
C33 C32 C31 . . 121.6(4) ?
C33 C32 H32 . . 119.2 ?
C32 C33 H33 . . 120.5 ?
C32 C33 C34 . . 118.9(4) ?
C34 C33 H33 . . 120.5 ?
C33 C34 H34 . . 120.2 ?
C35 C34 C33 . . 119.6(4) ?
C35 C34 H34 . . 120.2 ?
N31 C35 H35 . . 120.0 ?
C34 C35 N31 . . 119.9(4) ?
C34 C35 H35 . . 120.0 ?
C31 C36 H36A . . 109.5 ?
C31 C36 H36B . . 109.5 ?
C31 C36 H36C . . 109.5 ?
H36A C36 H36B . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C11 C16 H16A . . 109.5 ?
C11 C16 H16B . . 109.5 ?
C11 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C21 C26 H26A . . 109.5 ?
C21 C26 H26B . . 109.5 ?
C21 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 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 N1 . 2.086(3) y
Co1 N2 . 2.051(3) y
Co1 O11 . 1.992(3) y
Co1 O21 . 2.016(2) y
Co1 O31 . 2.037(3) y
N1 C1 . 1.162(5) ?
C1 S1 . 1.637(4) ?
N2 C2 . 1.158(5) ?
C2 S2 . 1.639(4) ?
O11 N11 . 1.335(4) ?
N11 C11 . 1.350(5) ?
N11 C15 . 1.358(5) ?
C11 C12 . 1.397(5) ?
C11 C16 . 1.481(5) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.370(6) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.385(6) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.367(6) ?
C15 H15 . 0.9500 ?
O21 N21 . 1.344(4) ?
N21 C21 . 1.358(5) ?
N21 C25 . 1.352(5) ?
C21 C22 . 1.384(6) ?
C21 C26 . 1.489(5) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.384(6) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.382(7) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.368(6) ?
C25 H25 . 0.9500 ?
O31 N31 . 1.351(4) ?
N31 C31 . 1.350(5) ?
N31 C35 . 1.373(5) ?
C31 C32 . 1.390(6) ?
C31 C36 . 1.477(6) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.366(7) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.396(6) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.359(6) ?
C35 H35 . 0.9500 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
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
C14 H14 S1 1_554 0.95 2.95 3.868(4) 162.9
C15 H15 O31 1_554 0.95 2.47 3.296(5) 144.9
C32 H32 S2 2_575 0.95 3.02 3.873(4) 149.5
C26 H26B O31 . 0.98 2.64 3.512(5) 148.7