#------------------------------------------------------------------------------
#$Date: 2024-01-07 12:49:23 +0100 (Sun, 07 Jan 2024) $
#$Revision: 288936 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022944.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_2022944
loop_
_publ_author_name
'Orton, James B.'
'Diouf, Ngone'
'Gueye, Rokhaya S.'
'Gaye, Mohamed'
'Thiam, Ibrahima Elhadji'
'Coles, Simon J.'
_publ_section_title
;
Synthesis and crystal structures of two related Co and Mn complexes: a
celebration of collaboration between the universities of Dakar and
Southampton
;
_journal_coeditor_code EX2078
_journal_issue 12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1109
_journal_page_last 1114
_journal_paper_doi 10.1107/S2056989023009805
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac '[Co2 (C13 H9 N2 O)2 (N C S)2 (C2 H6 O)2]'
_chemical_formula_moiety 'C32 H30 Co2 N6 O4 S2'
_chemical_formula_sum 'C32 H30 Co2 N6 O4 S2'
_chemical_formula_weight 744.60
_chemical_name_systematic
Bis[\m-2-(1H-1,3-benzodiazol-2-yl)phenolato]bis[ethanol(thiocyanato)cobalt(II)]
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha 90
_cell_angle_beta 93.3777(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.74843(10)
_cell_length_b 19.2895(3)
_cell_length_c 10.69753(11)
_cell_measurement_reflns_used 12655
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 74.1830
_cell_measurement_theta_min 4.5550
_cell_volume 1596.11(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku 007HF diffractometer with HF Varimax confocal mirrors, an UG2 goniometer and HyPix Arc-100 detector'
_diffrn_measurement_method 'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_radiation_monochromator 'HF Varimax focusing mirrors'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0371
_diffrn_reflns_av_unetI/netI 0.0155
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 46610
_diffrn_reflns_theta_full 67.679
_diffrn_reflns_theta_max 74.467
_diffrn_reflns_theta_min 4.584
_diffrn_source 'Rotating anode'
_diffrn_source_current 30.0
_diffrn_source_power 1.2
_diffrn_source_voltage 40.0
_exptl_absorpt_coefficient_mu 9.760
_exptl_absorpt_correction_T_max 0.826
_exptl_absorpt_correction_T_min 0.785
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour dark_red
_exptl_crystal_density_diffrn 1.549
_exptl_crystal_description '(cut) block'
_exptl_crystal_F_000 764
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.323
_refine_diff_density_min -0.467
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.083
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 215
_refine_ls_number_reflns 3248
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.083
_refine_ls_R_factor_all 0.0301
_refine_ls_R_factor_gt 0.0286
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+1.1982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0784
_refine_ls_wR_factor_ref 0.0793
_reflns_number_gt 3113
_reflns_number_total 3248
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ex2078sup1.cif
_cod_data_source_block Struct-1
_cod_depositor_comments 'Adding full bibliography for 2022944.cif.'
_cod_database_code 2022944
_cod_database_fobs_code 2022944
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.387
_shelx_estimated_absorpt_t_max 0.442
_shelx_hkl_file
;
0 0 -1 1.28 0.44
0 0 -1 1.57 0.49
0 0 -1 0.52 0.47
0 0 -1 0.74 0.53
0 0 -1 0.86 0.28
0 0 -1 1.13 0.54
0 0 -2 17.88 1.15
0 0 -2 17.81 1.12
0 0 -2 14.67 0.60
0 0 -2 14.44 0.76
0 0 -2 14.90 1.26
0 0 -2 18.34 1.24
0 0 -3 0.35 1.44
0 0 -3 -0.37 1.40
0 0 -3 0.90 1.57
0 0 -3 0.27 1.54
0 0 -4 2333.06 71.27
0 0 -4 2380.31 71.29
0 0 -4 2320.45 71.32
0 0 -4 2350.10 71.28
0 0 -6 2.41 3.34
0 0 -6 5.10 3.37
0 0 -6 4.94 3.56
0 0 -6 8.71 3.75
0 0 -7 -1.11 2.83
0 0 -7 -0.14 2.90
0 0 -7 -0.95 4.36
0 0 -7 0.87 3.01
0 0 -7 1.53 2.46
0 0 -7 0.61 3.06
0 0 -7 -2.30 3.00
0 0 -7 -1.81 3.31
0 0 -7 -1.02 4.55
0 0 -7 -0.56 3.22
0 0 -7 -1.12 2.65
0 0 -7 -4.33 3.15
0 0 -7 0.44 2.47
0 0 -7 -1.38 4.18
0 0 -7 -3.00 2.67
0 0 -7 -2.59 2.61
0 0 -7 -4.71 3.39
0 0 -7 -0.53 2.79
0 0 -7 1.94 3.04
0 0 -7 -4.24 2.73
0 0 -7 -1.35 2.81
0 0 -7 -1.64 2.58
0 0 -7 -2.82 2.21
0 0 -7 -3.36 3.98
0 0 -7 -1.62 3.79
0 0 -7 0.24 2.22
0 0 -8 277.79 10.52
0 0 -8 244.36 9.09
0 0 -8 257.83 9.07
0 0 -8 270.51 8.81
0 0 -8 264.04 8.75
0 0 -8 266.25 10.21
0 0 -8 256.94 8.41
0 0 -8 262.24 8.65
0 0 -8 269.07 8.72
0 0 -8 255.14 9.08
0 0 -8 258.58 8.62
0 0 -8 257.72 8.76
0 0 -8 259.71 8.75
0 0 -8 261.24 8.64
0 0 -8 266.50 8.79
0 0 -8 257.07 8.90
0 0 -8 258.04 8.43
0 0 -8 253.18 8.86
0 0 -8 255.86 8.99
0 0 -8 245.47 8.78
0 0 -8 258.40 8.93
0 0 -8 268.91 8.95
0 0 -8 254.06 8.59
0 0 -8 248.19 8.55
0 0 -8 256.14 8.46
0 0 -8 252.44 8.47
0 0 -9 -7.01 6.45
0 0 -9 -7.90 4.59
0 0 -9 -5.66 4.67
0 0 -9 -5.53 3.87
0 0 -9 -2.58 3.87
0 0 -9 -2.61 5.93
0 0 -9 -3.14 3.47
0 0 -9 0.48 3.79
0 0 -9 -4.79 3.68
0 0 -9 -5.14 3.69
0 0 -9 2.30 3.45
0 0 -9 -8.15 3.64
0 0 -9 -13.61 4.79
0 0 -9 -0.90 3.11
0 0 -9 0.86 4.07
0 0 -9 2.22 3.73
0 0 -9 -0.82 2.70
0 0 -9 1.30 2.74
0 0 -9 0.51 4.19
0 0 -9 2.53 4.06
0 0 -9 -0.26 4.31
0 0 -9 -9.15 3.41
0 0 -9 -5.72 4.14
0 0 -9 -6.28 3.90
0 0 -9 -7.31 3.27
0 0 -9 -1.81 2.85
0 0 -10 164.57 7.30
0 0 -10 180.13 7.17
0 0 -10 164.28 8.93
0 0 -10 169.40 8.67
0 0 -10 156.04 6.63
0 0 -10 163.27 6.46
0 0 -10 168.94 6.56
0 0 -10 181.10 6.62
0 0 -10 166.24 6.70
0 0 -10 175.01 7.13
0 0 -10 163.28 6.48
0 0 -10 143.59 6.04
0 0 -10 163.64 6.33
0 0 -10 168.49 6.79
0 0 -10 161.29 6.23
0 0 -10 155.55 6.26
0 0 -10 157.65 6.43
0 0 -10 159.86 6.74
0 0 -10 171.19 6.81
0 0 -10 175.14 6.89
0 0 -10 162.27 7.03
0 0 -10 165.34 6.66
0 0 -10 162.24 5.92
0 0 -11 2.50 3.83
0 0 -11 3.22 4.21
0 0 -11 8.98 3.36
0 0 -11 0.13 3.97
0 0 -11 1.31 3.57
0 0 -11 -1.92 3.44
0 0 -11 3.44 3.71
0 0 -11 7.86 4.37
0 0 -11 2.50 4.58
0 0 -11 2.54 4.09
0 0 -11 1.37 3.83
0 0 -11 3.68 3.05
0 0 -11 3.06 3.76
0 0 -11 -3.24 4.10
0 0 -12 19.26 3.16
0 0 -12 15.80 3.18
0 0 -12 15.98 3.29
0 0 -12 19.85 3.56
0 0 -12 15.81 3.70
0 0 -12 22.69 3.31
0 0 -12 20.91 3.35
0 0 -12 19.91 2.87
0 0 -12 16.63 3.00
0 0 -12 24.42 3.05
0 0 -13 -5.50 2.26
0 1 0 1.26 0.23
0 -1 0 0.84 0.20
0 -1 0 0.93 0.20
0 -1 -1 155.47 4.54
0 -1 -1 152.15 4.55
0 1 -1 148.02 4.54
0 -1 -1 144.15 4.50
0 -1 -1 141.00 4.51
0 1 -1 143.93 4.56
0 -1 1 144.19 4.45
0 -1 -1 142.96 4.54
0 -1 -2 18.49 1.23
0 1 -2 19.08 1.22
0 -1 -2 18.53 0.84
0 -1 -2 18.91 0.81
0 1 -2 20.53 0.88
0 1 -2 17.06 1.32
0 -1 -2 17.47 1.29
0 -1 -3 24.53 1.73
0 1 -3 24.50 1.74
0 1 -3 24.17 1.90
0 1 -3 24.26 1.14
0 -1 -3 25.11 0.99
0 -1 -3 24.02 1.05
0 -1 -3 25.60 1.83
0 -1 -4 44.69 2.72
0 1 -4 49.68 2.76
0 1 -4 50.53 2.88
0 -1 -4 49.28 2.80
0 1 -5 2716.40 81.09
0 -1 -5 2588.98 81.06
0 1 -5 2639.91 81.10
0 -1 -5 2716.72 81.07
0 -1 -6 30.08 3.65
0 1 -6 28.94 3.74
0 -1 -6 35.08 3.79
0 1 -6 31.61 3.87
0 -1 -7 52.07 3.47
0 -1 -7 49.07 3.50
0 1 -7 47.44 3.70
0 -1 -7 53.14 3.05
0 1 -7 47.14 3.40
0 1 -7 47.40 3.44
0 -1 -7 47.36 3.40
0 -1 -7 48.48 3.33
0 -1 -7 48.55 3.54
0 -1 -7 50.17 4.88
0 1 -7 50.88 2.97
0 1 -7 53.54 3.68
0 -1 -7 47.15 3.75
0 1 -7 55.27 5.08
0 1 -7 52.86 3.74
0 -1 -7 47.97 3.49
0 -1 -7 46.98 3.15
0 1 -7 52.22 3.61
0 1 -7 48.43 2.77
0 1 -7 54.66 3.19
0 -1 -7 49.65 3.13
0 -1 -7 57.74 4.84
0 1 -7 49.77 2.97
0 1 -7 50.62 3.37
0 -1 -7 50.73 3.32
0 -1 -7 50.65 3.78
0 1 -7 54.62 3.25
0 1 -7 46.87 3.52
0 -1 -7 44.69 3.16
0 -1 -7 50.49 3.04
0 -1 -7 46.97 3.54
0 1 -7 50.53 3.39
0 -1 -7 50.47 3.23
0 1 -7 54.24 3.73
0 -1 -7 48.20 2.74
0 -1 -7 45.32 2.81
0 -1 -7 49.10 4.19
0 -1 -7 42.91 4.26
0 -1 -7 49.99 2.86
0 1 -8 19.54 5.51
0 1 -8 26.45 4.13
0 1 -8 21.72 4.02
0 -1 -8 23.09 4.24
0 -1 -8 22.28 3.78
0 -1 -8 24.38 3.41
0 1 -8 27.29 3.41
0 -1 -8 24.02 3.28
0 -1 -8 33.15 5.34
0 -1 -8 21.35 3.43
0 1 -8 25.55 3.14
0 1 -8 22.65 3.36
0 1 -8 25.48 3.51
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0 1 -8 25.86 3.00
0 1 -8 21.19 3.13
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0 -1 -8 21.27 3.71
0 -1 -8 24.33 4.04
0 1 -8 22.12 3.54
0 -1 -8 23.64 3.41
0 -1 -8 24.96 3.03
0 -1 -8 32.31 3.30
0 1 -8 23.80 2.51
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0 -1 -8 24.94 2.66
0 -1 -8 25.18 2.78
0 1 -8 22.39 2.99
0 -1 -8 21.36 3.78
0 -1 -8 23.76 3.66
0 1 -8 23.59 3.99
0 -1 -8 24.35 3.53
0 -1 -8 24.39 3.69
0 1 -8 24.42 3.67
0 -1 -8 31.25 3.16
0 1 -8 19.95 3.66
0 -1 -8 23.87 3.72
0 1 -8 20.07 3.07
0 -1 -8 24.57 2.85
0 1 -8 21.20 2.64
0 1 -8 21.25 2.77
0 1 -9 256.80 10.64
0 1 -9 250.58 9.02
0 -1 -9 228.83 9.13
0 -1 -9 245.48 8.91
0 1 -9 253.98 9.14
0 -1 -9 236.71 8.74
0 -1 -9 253.61 8.63
0 -1 -9 246.06 8.66
0 1 -9 249.49 8.54
0 -1 -9 250.30 10.48
0 1 -9 258.48 8.69
0 1 -9 254.62 8.26
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0 -1 -9 239.04 8.58
0 1 -9 249.56 8.72
0 -1 -9 258.67 8.65
0 1 -9 255.89 9.11
0 -1 -9 241.02 8.50
0 1 -9 255.80 8.85
0 1 -9 231.95 8.34
0 1 -9 246.44 8.44
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0 -1 -9 251.40 8.81
0 1 -9 248.52 8.63
0 -1 -9 244.52 8.41
0 -1 -9 237.35 8.24
0 -1 -9 248.19 8.17
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0 1 -9 249.67 8.83
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0 -1 -9 253.54 8.47
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0 -1 -9 254.67 8.30
0 1 -9 234.46 8.37
0 1 -9 246.00 8.16
0 -1 -9 236.40 8.22
0 1 -10 367.76 11.35
0 -1 -10 304.54 11.40
0 -1 -10 315.04 11.14
0 1 -10 371.37 13.15
0 -1 -10 305.59 11.02
0 -1 -10 295.18 10.83
0 1 -10 320.60 10.50
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0 -1 -10 343.41 11.10
0 -1 -10 349.54 11.08
0 -1 -10 319.11 10.94
0 -1 -10 317.16 10.50
0 -1 -11 183.38 7.36
0 -1 -11 189.40 6.95
0 -1 -11 190.34 6.96
0 -1 -11 188.36 7.48
0 1 -11 194.23 7.45
0 1 -11 225.64 7.68
0 1 -11 241.57 7.24
0 -1 -11 176.96 7.11
0 -1 -11 188.30 7.38
0 1 -11 209.54 7.01
0 1 -11 209.83 7.15
0 -1 -11 189.82 7.22
0 -1 -11 190.86 7.27
0 -1 -11 186.34 7.16
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0 -1 -11 187.48 7.47
0 -1 -11 181.42 7.76
0 1 -11 234.51 7.89
0 -1 -11 190.05 7.39
0 1 -11 174.02 7.33
0 1 -11 198.93 7.63
0 -1 -11 186.15 7.32
0 -1 -11 195.18 7.52
0 -1 -12 2.75 3.08
0 -1 -12 3.56 2.84
0 -1 -12 8.21 2.81
0 1 -12 7.92 2.86
0 1 -12 5.78 2.69
0 -1 -12 9.25 2.91
0 1 -12 7.45 3.25
0 -1 -12 5.68 3.13
0 -1 -12 6.59 3.10
0 -1 -12 7.80 3.64
0 1 -12 4.49 3.53
0 1 -12 1.91 3.35
0 1 -12 6.07 3.28
0 1 -12 6.37 3.02
0 -1 -12 9.02 3.06
0 -1 -12 5.64 3.08
0 1 -12 7.43 2.51
0 1 -13 19.33 2.26
0 1 -13 17.27 2.08
0 2 0 7601.20 236.79
0 -2 0 7835.04 236.77
0 -2 0 8107.72 236.80
0 2 -1 325.85 10.51
0 -2 -1 355.05 10.51
0 2 -1 345.18 10.50
0 -2 -1 335.29 10.50
0 -2 -1 357.75 10.53
0 2 -1 346.55 10.52
0 -2 1 341.98 10.51
0 2 -1 343.82 10.51
0 -2 -1 348.47 10.51
0 2 -2 38.23 1.65
0 -2 -2 37.63 1.61
0 -2 -2 39.04 1.67
0 2 -2 38.92 1.68
0 -2 -2 37.43 1.76
0 2 -2 35.39 1.46
0 -2 2 36.44 1.27
0 -2 -2 35.72 1.44
0 -2 -2 36.08 1.44
0 2 -2 37.16 1.72
0 2 -2 36.47 1.73
0 -2 -2 35.65 1.69
0 2 -3 73.89 2.93
0 2 -3 72.38 2.97
0 -2 -3 70.64 2.91
0 -2 -3 71.17 2.96
0 2 -3 77.59 3.07
0 2 -3 78.57 2.62
0 -2 -3 74.87 2.57
0 -2 -3 73.71 3.09
0 -2 -3 76.72 2.55
0 2 -3 72.56 3.05
0 -2 -3 73.15 2.99
0 2 -4 737.56 23.03
0 -2 -4 745.44 23.05
0 -2 -4 743.45 23.04
0 2 -4 768.47 23.09
0 -2 -4 767.16 22.69
0 -2 -4 719.29 23.11
0 2 -4 739.39 22.68
0 2 -4 736.75 23.10
0 2 -4 737.44 23.07
0 -2 -4 733.25 23.04
0 -2 -5 780.11 24.29
0 2 -5 798.42 24.35
0 -2 -5 770.89 24.30
0 2 -5 754.51 24.25
0 2 -5 783.89 24.36
0 -2 -5 797.60 24.29
0 2 -6 2.09 3.39
0 2 -6 5.39 3.30
0 -2 -6 -5.47 3.70
0 -2 -6 -2.29 3.56
0 -2 -6 1.85 3.63
0 2 -6 4.61 3.61
0 2 -7 23.59 4.65
0 2 -7 29.31 3.18
0 -2 -7 27.17 3.17
0 -2 -7 27.78 3.08
0 2 -7 28.43 2.59
0 -2 -7 24.57 3.21
0 -2 -7 26.74 3.17
0 2 -7 30.02 3.17
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-9 -4 -3 15.97 2.06
-9 -4 -3 9.36 2.33
-9 4 -3 12.83 2.57
9 -4 3 11.98 2.16
9 4 3 14.43 2.06
9 -4 3 10.02 1.93
9 4 3 13.66 1.87
9 5 -4 159.24 4.89
-9 -5 4 137.05 5.11
-9 5 4 144.33 5.48
9 5 -4 163.51 5.02
9 5 -4 144.62 5.08
9 -5 -4 135.44 4.89
9 -5 -3 70.28 2.87
9 5 -3 66.79 2.83
9 5 -3 68.31 2.70
9 5 -3 74.47 2.99
9 -5 -3 68.17 3.01
-9 -5 3 63.25 3.32
-9 5 3 59.09 3.41
-9 5 3 73.49 4.16
9 -5 -3 70.23 3.25
9 5 -3 70.78 3.19
9 -5 -3 69.05 3.00
9 5 -3 74.70 2.99
9 -5 -2 23.07 2.35
9 5 -2 16.53 2.27
9 -5 -2 18.86 2.11
9 5 -2 17.49 2.03
9 5 -2 18.10 1.76
-9 -5 2 17.48 2.67
-9 5 2 19.49 2.81
9 5 -2 21.86 2.26
9 -5 -2 21.74 2.33
-9 5 2 21.73 2.82
-9 -5 2 20.02 2.70
-9 -5 2 19.20 3.00
-9 5 2 16.59 3.37
9 -5 -2 21.17 2.69
9 5 -2 25.23 2.59
-9 5 2 26.25 3.72
9 -5 -1 4.98 2.10
9 5 -1 1.33 2.03
-9 -5 1 -2.37 2.59
-9 5 1 2.45 2.67
9 -5 -1 2.06 2.94
9 5 -1 0.69 2.19
9 -5 -1 5.56 2.27
-9 5 1 -1.85 3.01
-9 -5 1 2.58 2.79
9 -5 -1 -1.14 2.67
9 5 -1 0.02 2.55
9 -5 -1 1.57 2.27
9 5 -1 2.02 2.24
9 -5 0 168.45 6.00
9 5 0 182.62 5.99
9 5 0 200.91 5.96
9 -5 0 178.20 5.97
-9 -5 0 171.74 6.11
-9 5 0 179.51 6.14
9 -5 0 164.88 5.91
9 5 0 172.80 5.90
-9 5 0 164.44 6.39
-9 -5 0 168.87 6.28
-9 5 0 172.99 6.59
9 -5 0 184.83 6.14
9 5 0 198.03 6.09
-9 5 0 158.16 6.36
9 -5 1 25.45 2.82
-9 5 -1 18.88 2.48
9 5 1 22.27 2.25
9 -5 1 20.16 2.30
-9 -5 -1 27.67 2.46
9 5 1 22.99 2.13
-9 -5 -1 23.13 2.59
-9 5 -1 22.76 2.59
9 -5 1 22.86 2.16
-9 -5 -1 27.09 3.20
-9 5 -1 22.67 3.01
-9 -5 -1 20.56 2.84
-9 -5 -1 24.23 2.86
-9 5 -1 21.62 3.11
9 -5 1 21.93 2.62
9 5 1 24.45 2.50
-9 5 -1 24.25 3.07
9 -5 1 21.51 2.37
9 5 1 23.82 2.30
-9 -5 -2 12.47 2.04
-9 5 -2 10.26 2.02
9 5 2 14.52 1.92
9 -5 2 13.62 1.94
-9 -5 -2 14.41 2.37
-9 -5 -2 12.88 2.16
-9 5 -2 13.80 2.18
9 -5 2 14.47 1.86
9 5 2 10.86 1.79
-9 -5 -2 13.49 2.77
-9 -5 -2 14.27 2.46
-9 5 -2 13.80 2.68
9 -5 2 12.94 2.26
9 5 2 16.77 2.16
9 -5 2 12.58 2.05
9 5 2 13.13 2.00
-9 5 -3 28.40 2.29
-9 -5 -3 29.76 2.14
-9 6 4 2.30 2.21
9 6 -4 -3.92 1.85
-9 -6 4 -1.57 2.19
-9 6 3 28.58 3.19
-9 6 3 22.88 2.95
9 -6 -3 20.25 1.93
9 6 -2 18.19 1.97
-9 -6 2 15.06 2.31
9 6 -2 18.20 1.96
9 6 -2 16.73 1.78
9 6 -2 18.42 2.15
-9 6 2 17.86 2.56
-9 -6 2 16.09 2.44
9 -6 -2 16.82 2.31
-9 6 2 18.78 3.43
9 -6 -1 34.88 2.39
9 6 -1 42.22 2.38
9 6 -1 39.58 2.20
9 6 -1 41.96 2.35
9 -6 -1 42.47 3.07
-9 -6 1 39.20 2.66
-9 -6 1 32.63 2.93
-9 6 1 37.34 3.15
9 -6 -1 40.01 2.68
9 6 -1 43.43 2.61
-9 6 1 36.45 3.41
-9 -6 0 14.80 2.25
9 6 0 16.51 2.03
-9 -6 0 15.59 2.39
9 6 0 18.81 1.88
-9 -6 0 15.59 2.68
-9 6 0 18.03 2.92
-9 6 0 15.94 3.23
9 -6 0 11.35 2.38
9 -6 0 17.08 2.07
9 6 0 16.40 2.09
-9 -6 -1 289.48 9.55
-9 -6 -1 291.97 9.56
9 6 1 290.15 9.44
-9 -6 -1 305.76 9.71
9 6 1 334.33 9.50
-9 -6 -1 319.35 9.85
-9 6 -1 288.45 9.83
-9 6 -1 312.89 9.75
-9 -6 -2 39.04 2.50
-9 -6 -2 40.89 2.85
-9 7 3 16.05 2.79
9 -7 -3 13.27 1.72
-9 -7 2 10.94 2.42
-9 7 2 16.98 3.09
-9 -7 1 22.89 2.53
-9 -7 1 24.40 2.52
-9 7 0 115.26 4.83
-9 -7 0 118.86 4.42
-9 7 -1 48.90 3.16
-9 -7 -1 53.61 2.83
-9 -7 -1 54.31 3.23
-9 -7 -2 16.20 1.95
-9 -7 -2 19.19 2.35
-9 -8 2 2.96 2.07
-9 8 2 5.93 2.71
-9 8 2 3.49 2.45
-9 8 1 4.65 2.88
-9 8 1 3.40 2.50
-9 -8 1 3.63 2.05
-9 8 0 141.17 5.40
-9 8 0 158.81 5.62
-9 -8 0 161.74 5.49
-9 -8 0 156.64 5.26
-9 -8 -1 194.17 6.22
-9 -8 -1 178.35 6.22
-9 -8 -1 199.47 6.39
0 0 0 0.00 0.00
TITL 2023ncs0244_1a in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54178 7.748429 19.289506 10.697528 90.0000 93.3777 90.0000
ZERR 4.00 0.000096 0.000336 0.000108 0.0000 0.0010 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O S Co
UNIT 64.00 56.00 12.00 8.00 4.00 4.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
SIZE 0.10 0.10 0.12
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 60533
_shelx_res_file
;
TITL 2023ncs0244_a.res in P2(1)/c
2023ncs0244.res
created by SHELXL-2018/3 at 12:45:45 on 08-Oct-2023
REM Old TITL 2023ncs0244_1a in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.074, Rweak 0.079, Alpha 0.033
REM 1.143 for 106 systematic absences, Orientation as input
REM Formula found by SHELXT: C16 N3 O2 S Co
CELL 1.54178 7.748429 19.289506 10.697528 90 93.3777 90
ZERR 2 0.000096 0.000336 0.000108 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Co N O S
UNIT 64 60 4 12 8 4
EQIV $1 1-X,1-Y,1-Z
EQIV $2 -1+X,+Y,+Z
L.S. 8
PLAN 8
SIZE 0.1 0.1 0.12
TEMP -173(2)
CONF
HTAB N2 S1_$1
HTAB O2 S1_$2
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM
REM
REM
WGHT 0.042800 1.198200
FVAR 0.47117
C1 1 0.306349 0.529494 0.663442 11.00000 0.01537 0.01847 =
0.01262 0.00186 0.00024 -0.00212
C2 1 0.284959 0.592439 0.736653 11.00000 0.01656 0.01543 =
0.01641 0.00070 -0.00002 -0.00033
C3 1 0.352217 0.599659 0.862190 11.00000 0.01656 0.01525 =
0.01617 0.00181 0.00001 -0.00021
C4 1 0.328545 0.663573 0.922154 11.00000 0.02118 0.01849 =
0.01724 -0.00080 -0.00310 -0.00074
AFIX 43
H4 2 0.374718 0.669594 1.005696 11.00000 -1.20000
AFIX 0
C5 1 0.240408 0.717785 0.863493 11.00000 0.02563 0.01633 =
0.02193 -0.00165 -0.00168 0.00164
AFIX 43
H5 2 0.225874 0.760134 0.906971 11.00000 -1.20000
AFIX 0
C6 1 0.172642 0.710561 0.740584 11.00000 0.03029 0.01835 =
0.02345 0.00262 -0.00465 0.00535
AFIX 43
H6 2 0.111657 0.747697 0.699798 11.00000 -1.20000
AFIX 0
C7 1 0.195424 0.648735 0.679090 11.00000 0.02400 0.02041 =
0.01651 0.00194 -0.00417 0.00328
AFIX 43
H7 2 0.149354 0.643886 0.595268 11.00000 -1.20000
AFIX 0
C8 1 0.377155 0.426138 0.600663 11.00000 0.01563 0.01873 =
0.01364 -0.00061 0.00157 -0.00212
C9 1 0.286733 0.458339 0.499911 11.00000 0.01897 0.01741 =
0.01505 0.00061 0.00103 -0.00198
C10 1 0.249683 0.424816 0.385932 11.00000 0.02941 0.02324 =
0.01329 0.00042 -0.00189 -0.00145
AFIX 43
H10 2 0.187768 0.447169 0.318040 11.00000 -1.20000
AFIX 0
C11 1 0.307898 0.357269 0.376994 11.00000 0.03251 0.02321 =
0.01625 -0.00439 0.00058 -0.00361
AFIX 43
H11 2 0.284963 0.332479 0.301094 11.00000 -1.20000
AFIX 0
C12 1 0.400110 0.324438 0.477427 11.00000 0.02584 0.01794 =
0.02172 -0.00298 0.00242 0.00070
AFIX 43
H12 2 0.439085 0.278180 0.467481 11.00000 -1.20000
AFIX 0
C13 1 0.435539 0.357984 0.590706 11.00000 0.02064 0.01968 =
0.01888 0.00111 0.00009 0.00034
AFIX 43
H13 2 0.496974 0.335530 0.658703 11.00000 -1.20000
AFIX 0
C14 1 0.827300 0.404811 0.761853 11.00000 0.01871 0.01693 =
0.01542 0.00210 -0.00422 -0.00111
C15 1 0.215814 0.356692 1.006653 11.00000 0.02435 0.02762 =
0.01919 0.00507 0.00176 -0.00381
AFIX 23
H15A 2 0.304462 0.344454 1.073436 11.00000 -1.20000
H15B 2 0.145670 0.314781 0.986900 11.00000 -1.20000
AFIX 0
C16 1 0.101433 0.412581 1.053221 11.00000 0.02381 0.03647 =
0.02125 -0.00306 -0.00112 -0.00163
AFIX 137
H16A 2 0.011958 0.424087 0.987951 11.00000 -1.50000
H16B 2 0.170835 0.453916 1.074040 11.00000 -1.50000
H16C 2 0.046744 0.396271 1.128112 11.00000 -1.50000
AFIX 0
CO1 3 0.486732 0.453105 0.880287 11.00000 0.01633 0.01559 =
0.01441 -0.00038 -0.00140 0.00107
N1 4 0.387039 0.471885 0.701645 11.00000 0.01624 0.01634 =
0.01409 -0.00059 -0.00059 0.00067
N2 4 0.244570 0.523160 0.541896 11.00000 0.02239 0.01519 =
0.01367 0.00218 -0.00286 0.00089
H2 2 0.191230 0.551295 0.503918 11.00000 -1.20000
N3 4 0.711663 0.419512 0.820307 11.00000 0.01960 0.02410 =
0.01838 0.00207 -0.00185 0.00165
O1 5 0.437348 0.549208 0.926199 11.00000 0.02156 0.01602 =
0.01468 0.00023 -0.00310 0.00181
O2 5 0.300610 0.378374 0.895783 11.00000 0.02020 0.02851 =
0.01565 0.00160 -0.00179 -0.00410
H2A 2 0.226422 0.379435 0.835730 11.00000 -1.50000
S1 6 0.990835 0.385391 0.677723 11.00000 0.01687 0.02483 =
0.01576 0.00111 -0.00012 -0.00064
HKLF 4
REM 2023ncs0244_a.res in P2(1)/c
REM wR2 = 0.0793, GooF = S = 1.083, Restrained GooF = 1.083 for all data
REM R1 = 0.0286 for 3113 Fo > 4sig(Fo) and 0.0301 for all 3248 data
REM 215 parameters refined using 0 restraints
END
WGHT 0.0428 1.1982
REM Highest difference peak 0.323, deepest hole -0.467, 1-sigma level 0.062
Q1 1 0.9187 0.3989 0.7288 11.00000 0.05 0.32
Q2 1 0.2584 0.4425 0.4529 11.00000 0.05 0.31
Q3 1 0.3289 0.5964 0.7954 11.00000 0.05 0.31
Q4 1 0.3193 0.4403 0.5446 11.00000 0.05 0.31
Q5 1 0.2503 0.4830 0.5139 11.00000 0.05 0.30
Q6 1 0.2827 0.5604 0.7150 11.00000 0.05 0.28
Q7 1 0.5321 0.4621 0.7894 11.00000 0.05 0.28
Q8 1 0.3496 0.6367 0.8838 11.00000 0.05 0.27
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3063(2) 0.52949(10) 0.66344(16) 0.0155(3) Uani d 1 . .
C C2 0.2850(2) 0.59244(9) 0.73665(16) 0.0162(3) Uani d 1 . .
C C3 0.3522(2) 0.59966(9) 0.86219(16) 0.0160(3) Uani d 1 . .
C C4 0.3285(2) 0.66357(10) 0.92215(17) 0.0191(4) Uani d 1 . .
H H4 0.374718 0.669594 1.005696 0.023 Uiso calc 1 . .
C C5 0.2404(3) 0.71778(10) 0.86349(18) 0.0214(4) Uani d 1 . .
H H5 0.225874 0.760134 0.906971 0.026 Uiso calc 1 . .
C C6 0.1726(3) 0.71056(10) 0.74058(19) 0.0243(4) Uani d 1 . .
H H6 0.111657 0.747697 0.699798 0.029 Uiso calc 1 . .
C C7 0.1954(3) 0.64873(10) 0.67909(17) 0.0205(4) Uani d 1 . .
H H7 0.149354 0.643886 0.595268 0.025 Uiso calc 1 . .
C C8 0.3772(2) 0.42614(10) 0.60066(16) 0.0160(3) Uani d 1 . .
C C9 0.2867(2) 0.45834(9) 0.49991(17) 0.0171(4) Uani d 1 . .
C C10 0.2497(3) 0.42482(10) 0.38593(17) 0.0221(4) Uani d 1 . .
H H10 0.187768 0.447169 0.318040 0.027 Uiso calc 1 . .
C C11 0.3079(3) 0.35727(11) 0.37699(18) 0.0240(4) Uani d 1 . .
H H11 0.284963 0.332479 0.301094 0.029 Uiso calc 1 . .
C C12 0.4001(3) 0.32444(10) 0.47743(18) 0.0218(4) Uani d 1 . .
H H12 0.439085 0.278180 0.467481 0.026 Uiso calc 1 . .
C C13 0.4355(2) 0.35798(10) 0.59071(17) 0.0198(4) Uani d 1 . .
H H13 0.496974 0.335530 0.658703 0.024 Uiso calc 1 . .
C C14 0.8273(2) 0.40481(9) 0.76185(17) 0.0172(4) Uani d 1 . .
C C15 0.2158(3) 0.35669(11) 1.00665(18) 0.0237(4) Uani d 1 . .
H H15A 0.304462 0.344454 1.073436 0.028 Uiso calc 1 . .
H H15B 0.145670 0.314781 0.986900 0.028 Uiso calc 1 . .
C C16 0.1014(3) 0.41258(12) 1.05322(19) 0.0273(4) Uani d 1 . .
H H16A 0.011958 0.424087 0.987951 0.041 Uiso calc 1 . .
H H16B 0.170835 0.453916 1.074040 0.041 Uiso calc 1 . .
H H16C 0.046744 0.396271 1.128112 0.041 Uiso calc 1 . .
Co Co1 0.48673(4) 0.45310(2) 0.88029(3) 0.01554(10) Uani d 1 . .
N N1 0.38704(19) 0.47189(8) 0.70165(14) 0.0156(3) Uani d 1 . .
N N2 0.2446(2) 0.52316(8) 0.54190(14) 0.0172(3) Uani d 1 . .
H H2 0.191(3) 0.5513(13) 0.504(2) 0.021 Uiso d 1 . .
N N3 0.7117(2) 0.41951(9) 0.82031(15) 0.0208(3) Uani d 1 . .
O O1 0.43735(17) 0.54921(6) 0.92620(12) 0.0176(3) Uani d 1 . .
O O2 0.30061(18) 0.37837(7) 0.89578(13) 0.0216(3) Uani d 1 . .
H H2A 0.226(4) 0.3794(14) 0.836(3) 0.032 Uiso d 1 . .
S S1 0.99084(6) 0.38539(2) 0.67772(4) 0.01919(12) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0154(8) 0.0185(8) 0.0126(8) -0.0021(7) 0.0002(6) 0.0019(7)
C2 0.0166(8) 0.0154(8) 0.0164(8) -0.0003(7) 0.0000(7) 0.0007(7)
C3 0.0166(8) 0.0152(8) 0.0162(8) -0.0002(6) 0.0000(7) 0.0018(6)
C4 0.0212(9) 0.0185(9) 0.0172(9) -0.0007(7) -0.0031(7) -0.0008(7)
C5 0.0256(10) 0.0163(9) 0.0219(9) 0.0016(7) -0.0017(7) -0.0016(7)
C6 0.0303(10) 0.0183(9) 0.0234(10) 0.0054(8) -0.0046(8) 0.0026(7)
C7 0.0240(9) 0.0204(9) 0.0165(9) 0.0033(7) -0.0042(7) 0.0019(7)
C8 0.0156(8) 0.0187(9) 0.0136(8) -0.0021(7) 0.0016(6) -0.0006(7)
C9 0.0190(9) 0.0174(9) 0.0151(9) -0.0020(7) 0.0010(7) 0.0006(7)
C10 0.0294(10) 0.0232(10) 0.0133(8) -0.0015(8) -0.0019(7) 0.0004(7)
C11 0.0325(11) 0.0232(10) 0.0163(9) -0.0036(8) 0.0006(8) -0.0044(7)
C12 0.0258(10) 0.0179(9) 0.0217(9) 0.0007(7) 0.0024(7) -0.0030(7)
C13 0.0206(9) 0.0197(9) 0.0189(9) 0.0003(7) 0.0001(7) 0.0011(7)
C14 0.0187(9) 0.0169(8) 0.0154(8) -0.0011(7) -0.0042(7) 0.0021(7)
C15 0.0244(10) 0.0276(10) 0.0192(9) -0.0038(8) 0.0018(7) 0.0051(8)
C16 0.0238(10) 0.0365(12) 0.0213(9) -0.0016(9) -0.0011(8) -0.0031(8)
Co1 0.01633(16) 0.01559(16) 0.01441(16) 0.00107(11) -0.00140(11) -0.00038(10)
N1 0.0162(7) 0.0163(7) 0.0141(7) 0.0007(6) -0.0006(6) -0.0006(6)
N2 0.0224(8) 0.0152(7) 0.0137(7) 0.0009(6) -0.0029(6) 0.0022(6)
N3 0.0196(8) 0.0241(8) 0.0184(8) 0.0017(6) -0.0019(6) 0.0021(6)
O1 0.0216(7) 0.0160(6) 0.0147(6) 0.0018(5) -0.0031(5) 0.0002(5)
O2 0.0202(7) 0.0285(7) 0.0157(6) -0.0041(6) -0.0018(5) 0.0016(5)
S1 0.0169(2) 0.0248(2) 0.0158(2) -0.00064(16) -0.00012(16) 0.00111(16)
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0475
0 -1 0 0.0560
0 0 -1 0.0650
0 0 1 0.0450
1 0 0 0.0650
-1 0 0 0.0350
0 -1 -1 0.0637
1 1 1 0.0561
-1 0 1 0.0417
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 C1 C2 . . 126.68(16) ?
N1 C1 N2 . . 110.54(16) ?
N2 C1 C2 . . 122.77(16) ?
C3 C2 C1 . . 122.87(16) ?
C7 C2 C1 . . 118.34(16) ?
C7 C2 C3 . . 118.79(17) ?
C4 C3 C2 . . 117.86(16) ?
O1 C3 C2 . . 123.68(16) ?
O1 C3 C4 . . 118.47(16) ?
C3 C4 H4 . . 119.0 ?
C5 C4 C3 . . 122.09(17) ?
C5 C4 H4 . . 119.0 ?
C4 C5 H5 . . 119.9 ?
C4 C5 C6 . . 120.15(18) ?
C6 C5 H5 . . 119.9 ?
C5 C6 H6 . . 120.5 ?
C7 C6 C5 . . 119.01(18) ?
C7 C6 H6 . . 120.5 ?
C2 C7 H7 . . 119.0 ?
C6 C7 C2 . . 122.09(17) ?
C6 C7 H7 . . 119.0 ?
C9 C8 C13 . . 120.67(17) ?
N1 C8 C9 . . 108.59(16) ?
N1 C8 C13 . . 130.70(17) ?
C10 C9 C8 . . 122.45(17) ?
N2 C9 C8 . . 105.70(16) ?
N2 C9 C10 . . 131.81(18) ?
C9 C10 H10 . . 121.8 ?
C11 C10 C9 . . 116.47(18) ?
C11 C10 H10 . . 121.8 ?
C10 C11 H11 . . 119.2 ?
C10 C11 C12 . . 121.63(18) ?
C12 C11 H11 . . 119.2 ?
C11 C12 H12 . . 119.2 ?
C13 C12 C11 . . 121.55(18) ?
C13 C12 H12 . . 119.2 ?
C8 C13 H13 . . 121.4 ?
C12 C13 C8 . . 117.23(17) ?
C12 C13 H13 . . 121.4 ?
N3 C14 S1 . . 178.93(18) ?
H15A C15 H15B . . 107.9 ?
C16 C15 H15A . . 109.3 ?
C16 C15 H15B . . 109.3 ?
O2 C15 H15A . . 109.3 ?
O2 C15 H15B . . 109.3 ?
O2 C15 C16 . . 111.68(17) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N1 Co1 O1 . 3_667 169.03(6) ?
N1 Co1 O2 . . 88.36(6) ?
N3 Co1 N1 . . 92.62(6) ?
N3 Co1 O1 . 3_667 96.29(6) ?
N3 Co1 O2 . . 115.34(6) ?
O1 Co1 N1 . . 89.89(6) ?
O1 Co1 N3 . . 124.97(6) ?
O1 Co1 O1 . 3_667 79.76(5) ?
O1 Co1 O2 . . 119.68(6) ?
O2 Co1 O1 . 3_667 93.57(5) ?
C1 N1 C8 . . 106.74(15) ?
C1 N1 Co1 . . 125.41(12) ?
C8 N1 Co1 . . 127.66(12) ?
C1 N2 C9 . . 108.43(16) ?
C1 N2 H2 . . 125.3(18) ?
C9 N2 H2 . . 126.2(18) ?
C14 N3 Co1 . . 165.77(15) ?
C3 O1 Co1 . . 130.96(11) ?
C3 O1 Co1 . 3_667 127.89(11) ?
Co1 O1 Co1 . 3_667 100.24(5) ?
C15 O2 Co1 . . 128.51(12) ?
C15 O2 H2A . . 108.1(19) ?
Co1 O2 H2A . . 112.0(19) ?
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
C1 C2 . 1.460(2) ?
C1 N1 . 1.328(2) ?
C1 N2 . 1.364(2) ?
C2 C3 . 1.418(2) ?
C2 C7 . 1.410(3) ?
C3 C4 . 1.407(3) ?
C3 O1 . 1.341(2) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.380(3) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.394(3) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.378(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.396(3) ?
C8 C13 . 1.396(3) ?
C8 N1 . 1.393(2) ?
C9 C10 . 1.395(3) ?
C9 N2 . 1.374(2) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.384(3) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.405(3) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.387(3) ?
C13 H13 . 0.9500 ?
C14 N3 . 1.158(3) ?
C14 S1 . 1.6402(19) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.499(3) ?
C15 O2 . 1.451(2) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
Co1 N1 . 2.0509(15) ?
Co1 N3 . 2.0002(17) ?
Co1 O1 3_667 2.1189(13) ?
Co1 O1 . 1.9612(13) ?
Co1 O2 . 2.0527(14) ?
N2 H2 . 0.78(3) ?
O2 H2A . 0.84(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 S1 3_666 0.78(3) 2.63(3) 3.3843(17) 162(2) yes
O2 H2A S1 1_455 0.84(3) 2.42(3) 3.2498(15) 174(2) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 C3 C4 . . . . 177.94(17) ?
C1 C2 C3 O1 . . . . -1.7(3) ?
C1 C2 C7 C6 . . . . -178.60(18) ?
C2 C1 N1 C8 . . . . -179.32(17) ?
C2 C1 N1 Co1 . . . . 5.4(3) ?
C2 C1 N2 C9 . . . . 179.57(16) ?
C2 C3 C4 C5 . . . . 1.2(3) ?
C2 C3 O1 Co1 . . . . -3.7(3) ?
C2 C3 O1 Co1 . . . 3_667 -170.47(13) ?
C3 C2 C7 C6 . . . . 0.6(3) ?
C3 C4 C5 C6 . . . . -0.6(3) ?
C4 C3 O1 Co1 . . . . 176.65(13) ?
C4 C3 O1 Co1 . . . 3_667 9.8(2) ?
C4 C5 C6 C7 . . . . -0.1(3) ?
C5 C6 C7 C2 . . . . 0.1(3) ?
C7 C2 C3 C4 . . . . -1.2(3) ?
C7 C2 C3 O1 . . . . 179.14(17) ?
C8 C9 C10 C11 . . . . -0.2(3) ?
C8 C9 N2 C1 . . . . -0.4(2) ?
C9 C8 C13 C12 . . . . 0.1(3) ?
C9 C8 N1 C1 . . . . -0.2(2) ?
C9 C8 N1 Co1 . . . . 174.96(12) ?
C9 C10 C11 C12 . . . . -0.3(3) ?
C10 C9 N2 C1 . . . . 177.3(2) ?
C10 C11 C12 C13 . . . . 0.7(3) ?
C11 C12 C13 C8 . . . . -0.6(3) ?
C13 C8 C9 C10 . . . . 0.3(3) ?
C13 C8 C9 N2 . . . . 178.22(16) ?
C13 C8 N1 C1 . . . . -177.78(19) ?
C13 C8 N1 Co1 . . . . -2.6(3) ?
C16 C15 O2 Co1 . . . . 67.7(2) ?
N1 C1 C2 C3 . . . . 0.5(3) ?
N1 C1 C2 C7 . . . . 179.66(18) ?
N1 C1 N2 C9 . . . . 0.3(2) ?
N1 C8 C9 C10 . . . . -177.63(18) ?
N1 C8 C9 N2 . . . . 0.3(2) ?
N1 C8 C13 C12 . . . . 177.49(18) ?
N2 C1 C2 C3 . . . . -178.64(17) ?
N2 C1 C2 C7 . . . . 0.5(3) ?
N2 C1 N1 C8 . . . . -0.1(2) ?
N2 C1 N1 Co1 . . . . -175.33(12) ?
N2 C9 C10 C11 . . . . -177.55(19) ?
O1 C3 C4 C5 . . . . -179.09(17) ?