#------------------------------------------------------------------------------
#$Date: 2019-08-29 07:13:12 +0300 (Thu, 29 Aug 2019) $
#$Revision: 217821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021754.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_2021754
loop_
_publ_author_name
'Meundaeng, Natthaya'
'Prior, Timothy John'
'Rujiwatra, Apinpus'
_publ_section_title
;
Crystal structures and Hirshfeld surface analysis of transition-metal
complexes of 1,3-azolecarboxylic acids
;
_journal_coeditor_code FN3320
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619011525
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '[Co (C4 H2 N O2 S)2 (H2 O)2]'
_chemical_formula_moiety 'C8 H8 Co N2 O6 S2'
_chemical_formula_sum 'C8 H8 Co N2 O6 S2'
_chemical_formula_weight 351.21
_chemical_name_systematic
;
Diaquabis(thiazole-2-carboxylato-\k^2^N,O)cobalt(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_atom_sites_solution_hydrogens difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 109.517(7)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.0481(4)
_cell_length_b 18.633(2)
_cell_length_c 6.7533(6)
_cell_measurement_reflns_used 4872
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 29.55
_cell_measurement_theta_min 2.2
_cell_volume 598.73(10)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_reduction
;
SORTAV (Blessing, 1987, 1989)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Stoe IPDS2'
_diffrn_measurement_method \w-scans
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0247
_diffrn_reflns_av_unetI/netI 0.0287
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -4
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_k_min -25
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 4040
_diffrn_reflns_theta_full 26.000
_diffrn_reflns_theta_max 29.145
_diffrn_reflns_theta_min 2.186
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 1.806
_exptl_absorpt_correction_T_max 0.720
_exptl_absorpt_correction_T_min 0.677
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour 'dark pink'
_exptl_crystal_density_diffrn 1.948
_exptl_crystal_description Block
_exptl_crystal_F_000 354
_exptl_crystal_size_max 0.500
_exptl_crystal_size_mid 0.170
_exptl_crystal_size_min 0.170
_refine_diff_density_max 0.364
_refine_diff_density_min -0.280
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.965
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 98
_refine_ls_number_reflns 1606
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.965
_refine_ls_R_factor_all 0.0263
_refine_ls_R_factor_gt 0.0215
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0529
_refine_ls_wR_factor_ref 0.0537
_reflns_number_gt 1382
_reflns_number_total 1606
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file fn3320sup1.cif
_cod_data_source_block Co-2tza
_cod_database_code 2021754
_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 0.465
_shelx_estimated_absorpt_t_max 0.749
_shelx_hkl_file
;
6 9 -1 154.57 24.81
6 9 -1 156.68 23.36
6 8 -1 61.76 15.88
6 7 -1 9.08 14.09
6 6 -1 144.02 14.15
6 5 -1 280.66 14.74
6 5 -2 15.49 14.94
6 5 -2 17.47 15.39
6 4 -1 128.91 13.00
6 4 -2 59.50 13.92
6 4 -2 59.30 12.66
6 3 -1 72.11 12.22
6 3 -2 7.05 11.66
6 3 -2 12.62 11.19
6 3 -3 86.43 16.97
6 3 -3 81.56 15.82
6 2 -1 20.71 10.71
6 2 -2 311.66 14.79
6 2 -2 292.28 14.84
6 2 -3 49.08 12.83
6 2 -3 52.97 13.37
6 2 -4 355.35 22.30
6 2 -4 355.77 20.81
6 1 -1 479.28 15.58
6 1 -2 50.40 11.98
6 1 -2 49.82 11.61
6 1 -3 43.14 11.34
6 1 -3 49.58 12.01
6 1 -4 317.19 17.72
6 1 -4 307.95 15.68
6 1 -5 78.27 16.13
6 1 -5 76.07 16.27
6 1 -6 399.02 22.96
6 1 -6 380.09 24.12
6 1 -7 90.04 19.26
6 0 -1 -3.39 10.20
6 0 -2 25.14 9.79
6 0 -2 28.77 9.52
6 0 -3 0.93 11.14
6 0 -3 4.88 11.47
6 0 -4 767.37 26.31
6 0 -4 812.32 21.00
6 0 -5 1.11 12.13
6 0 -5 -1.87 14.03
6 0 -6 130.18 15.87
6 0 -7 -0.54 17.73
6 -1 0 51.74 11.31
6 -1 -1 489.38 14.67
6 -1 -2 52.66 9.80
6 -1 -2 55.23 11.05
6 -1 -3 48.10 12.11
6 -1 -3 46.21 11.76
6 -1 -4 320.54 15.00
6 -1 -4 302.54 13.97
6 -1 -5 82.03 12.83
6 -1 -6 383.48 17.82
6 -1 -7 91.39 16.87
6 -2 0 102.87 10.85
6 -2 -1 19.04 9.25
6 -2 -2 308.11 12.78
6 -2 -2 300.92 12.73
6 -2 -3 50.84 10.01
6 -2 -3 48.57 10.22
6 -2 -4 365.34 14.82
6 -2 -4 354.60 15.23
6 -2 -5 83.35 11.60
6 -2 -6 12.89 13.33
6 -3 0 56.73 9.90
6 -3 -1 67.30 9.43
6 -3 -2 7.40 9.55
6 -3 -2 13.48 11.51
6 -3 -3 85.26 11.61
6 -3 -3 90.28 10.53
6 -3 -4 38.52 12.35
6 -3 -5 971.82 22.63
6 -3 -6 18.62 14.18
6 -4 0 400.49 14.68
6 -4 -1 123.35 9.95
6 -4 -2 55.63 10.84
6 -4 -2 54.09 9.95
6 -4 -3 25.43 10.42
6 -4 -3 27.32 10.29
6 -4 -4 494.99 14.83
6 -4 -5 13.03 11.07
6 -4 -6 107.93 13.74
6 -5 0 3.35 9.97
6 -5 -1 287.58 14.51
6 -5 -2 14.66 9.48
6 -5 -2 20.78 9.38
6 -5 -3 700.34 20.08
6 -5 -3 695.81 17.33
6 -5 -4 27.23 11.05
6 -5 -5 50.53 11.25
6 -5 -6 187.11 13.31
6 -6 0 125.12 11.14
6 -6 -1 144.08 11.25
6 -6 -2 160.52 10.68
6 -6 -2 160.87 11.31
6 -6 -3 350.71 13.18
6 -6 -4 202.39 13.02
6 -6 -5 6.18 12.90
6 -6 -6 192.62 13.88
6 -7 0 19.64 8.09
6 -7 -1 8.85 10.37
6 -7 -1 10.41 10.60
6 -7 -2 30.19 9.24
6 -7 -2 28.64 9.44
6 -7 -3 194.03 11.54
6 -7 -4 41.42 10.15
6 -7 -5 794.85 18.44
6 -7 -6 31.01 13.14
6 -8 0 133.76 12.09
6 -8 -1 55.85 11.03
6 -8 -1 52.52 11.26
6 -8 -2 518.45 18.60
6 -8 -2 518.88 17.30
6 -8 -3 49.66 10.27
6 -8 -4 49.62 9.89
6 -8 -5 5.44 11.23
6 -8 -6 242.99 13.19
6 -9 0 86.36 11.75
6 -9 -1 152.34 9.15
6 -9 -1 139.99 11.86
6 -9 -2 21.33 11.07
6 -9 -2 31.38 10.03
6 -9 -3 247.97 13.09
6 -9 -4 0.15 9.49
6 -9 -5 150.61 13.20
6 -10 0 240.27 13.79
6 -10 -1 100.27 12.36
6 -10 -1 94.85 12.15
6 -10 -2 72.26 10.47
6 -10 -3 1.95 11.32
6 -10 -4 273.19 14.20
6 -10 -5 9.66 12.61
6 -11 -1 86.59 12.08
6 -11 -1 78.30 11.02
6 -11 -2 -4.24 8.39
6 -11 -3 62.82 10.82
6 -11 -4 37.25 10.70
6 -12 -2 342.65 13.33
6 -12 -3 4.82 12.08
6 -12 -4 115.35 11.83
5 10 -1 215.31 17.43
5 9 -1 12.31 13.26
5 8 -1 616.61 28.10
5 7 -1 2.85 10.69
5 6 -1 475.09 14.73
5 5 -1 27.70 10.02
5 5 -2 15.71 10.97
5 5 -2 16.55 12.72
5 4 -1 144.54 10.51
5 4 -2 660.48 22.94
5 4 -2 682.52 18.94
5 4 -8 12.78 19.05
5 3 -1 32.88 9.63
5 3 -2 516.39 16.15
5 3 -2 512.14 15.44
5 3 -3 130.31 13.09
5 3 -3 125.43 12.70
5 3 -6 1.04 15.94
5 3 -7 177.96 15.38
5 3 -8 821.30 29.44
5 2 -1 1168.00 25.16
5 2 -2 11.97 8.67
5 2 -2 8.72 9.15
5 2 -3 3.28 10.03
5 2 -3 3.13 9.25
5 2 -4 165.18 13.50
5 2 -4 158.44 12.31
5 2 -5 709.28 21.55
5 2 -6 50.74 13.52
5 2 -7 345.72 15.24
5 2 -8 148.14 15.61
5 1 -1 280.70 11.53
5 1 -2 157.03 9.90
5 1 -2 165.36 9.34
5 1 -3 53.83 9.29
5 1 -3 58.62 10.22
5 1 -4 191.66 12.11
5 1 -5 368.16 13.80
5 1 -6 102.26 12.27
5 1 -7 370.25 15.87
5 1 -8 162.25 14.68
5 0 -1 3.27 7.50
5 0 -2 1.33 7.64
5 0 -2 -2.14 7.10
5 0 -3 313.59 12.41
5 0 -3 300.57 11.01
5 0 -4 0.31 8.15
5 0 -5 103.72 10.90
5 0 -6 0.54 10.87
5 0 -7 74.48 11.03
5 0 -8 1.91 12.22
5 -1 0 329.79 11.09
5 -1 -1 263.09 10.84
5 -1 -2 164.85 9.11
5 -1 -2 164.38 9.33
5 -1 -3 56.80 9.72
5 -1 -4 190.80 9.31
5 -1 -5 375.75 13.57
5 -1 -6 98.59 10.05
5 -1 -7 351.59 15.51
5 -1 -8 169.10 14.72
5 -2 0 2.59 8.33
5 -2 -1 1215.13 45.79
5 -2 -2 6.57 7.43
5 -2 -2 2.73 7.93
5 -2 -3 4.62 7.54
5 -2 -4 162.51 9.72
5 -2 -5 695.70 16.85
5 -2 -6 47.87 11.54
5 -2 -7 359.12 14.79
5 -2 -8 158.22 15.13
5 -3 0 212.75 9.35
5 -3 -1 33.17 7.62
5 -3 -2 489.61 13.62
5 -3 -2 483.68 14.90
5 -3 -3 133.06 9.06
5 -3 -4 1438.47 28.99
5 -3 -5 192.89 10.01
5 -3 -6 3.29 9.48
5 -3 -7 173.02 11.52
5 -3 -8 854.99 20.81
5 -4 0 202.16 9.98
5 -4 -1 133.09 8.62
5 -4 -2 646.87 16.70
5 -4 -3 1401.98 32.33
5 -4 -4 487.39 13.57
5 -4 -5 397.09 12.52
5 -4 -6 15.41 9.04
5 -4 -7 58.44 11.05
5 -4 -8 16.57 12.55
5 -5 0 1136.28 43.60
5 -5 -1 34.09 8.19
5 -5 -2 14.73 7.48
5 -5 -3 28.98 8.09
5 -5 -4 247.02 11.03
5 -5 -5 17.50 9.76
5 -5 -6 1290.33 26.69
5 -5 -7 65.43 10.77
5 -5 -8 8.03 11.75
5 -6 0 1.92 8.03
5 -6 -1 461.64 14.95
5 -6 -2 57.15 8.39
5 -6 -3 223.92 10.34
5 -6 -4 76.84 8.32
5 -6 -5 284.44 11.07
5 -6 -6 198.39 10.49
5 -6 -7 11.35 11.34
5 -7 0 8.25 8.44
5 -7 -1 -2.17 7.94
5 -7 -2 533.30 14.54
5 -7 -3 103.39 8.98
5 -7 -4 293.71 13.60
5 -7 -5 10.28 9.16
5 -7 -6 1.51 9.56
5 -7 -7 -1.84 11.42
5 -8 0 198.25 8.33
5 -8 -1 525.14 18.24
5 -8 -2 489.79 15.55
5 -8 -3 16.89 8.78
5 -8 -4 89.58 9.24
5 -8 -5 435.95 13.68
5 -8 -6 134.50 10.82
5 -8 -7 157.53 13.37
5 -9 0 910.02 23.58
5 -9 -1 11.23 7.92
5 -9 -2 171.02 8.33
5 -9 -3 5.79 6.45
5 -9 -4 8.30 9.35
5 -9 -5 0.61 9.07
5 -9 -6 1336.93 26.61
5 -9 -7 3.25 11.70
5 -10 0 -1.37 8.26
5 -10 -1 222.16 10.38
5 -10 -2 89.45 8.65
5 -10 -3 315.93 12.32
5 -10 -4 1.82 9.60
5 -10 -5 260.03 11.12
5 -10 -6 14.69 10.84
5 -10 -7 177.85 11.89
5 -11 0 83.65 7.33
5 -11 -1 361.56 13.35
5 -11 -2 332.74 13.50
5 -11 -3 15.35 6.55
5 -11 -4 341.12 15.41
5 -11 -5 76.65 10.17
5 -11 -6 -0.38 10.42
5 -12 0 26.72 9.30
5 -12 -1 686.19 16.35
5 -12 -2 46.02 8.71
5 -12 -3 30.09 9.49
5 -12 -4 64.60 10.80
5 -12 -5 336.05 12.71
5 -12 -6 27.62 10.92
5 -13 0 28.57 9.84
5 -13 -1 4.40 9.84
5 -13 -2 129.90 9.49
5 -13 -3 11.61 9.25
5 -13 -4 168.92 10.18
5 -13 -5 423.32 12.94
5 -13 -6 112.00 11.52
5 -14 0 55.58 10.49
5 -14 0 55.15 10.75
5 -14 -1 28.18 9.39
5 -14 -2 9.92 8.02
5 -14 -3 607.16 22.90
5 -14 -4 17.39 11.19
5 -14 -5 102.13 8.68
5 -15 0 124.03 11.06
5 -15 0 120.74 9.17
5 -15 -1 55.98 10.12
5 -15 -2 329.15 13.10
5 -15 -3 51.90 10.32
5 -15 -4 129.52 10.98
5 -15 -5 31.67 10.98
5 -16 0 1.94 10.90
5 -16 0 -0.72 12.74
5 -16 -1 505.99 18.92
5 -16 -2 -5.77 9.91
5 -16 -3 126.91 11.29
5 -16 -4 68.54 12.13
5 -17 -1 166.01 12.24
5 -17 -2 318.19 14.97
5 -17 -3 9.41 12.16
-4 -20 1 7.96 21.14
-4 -19 1 20.54 18.46
-4 -18 1 2.50 16.66
-4 -17 1 488.46 27.59
-4 -16 1 236.65 18.62
4 11 -1 334.69 17.30
4 10 -1 38.10 12.38
-4 -10 8 170.50 20.92
4 9 -1 19.35 10.16
-4 -9 8 -1.47 17.48
4 8 -1 59.88 10.33
-4 -8 7 14.03 15.88
-4 -8 8 29.18 14.96
4 7 -1 2090.73 39.35
-4 -7 7 1000.35 28.20
-4 -7 8 20.99 13.85
4 6 -1 132.49 9.71
-4 -6 7 10.93 11.30
-4 -6 8 83.75 13.80
4 5 -1 100.15 8.95
4 5 -2 1.46 11.44
4 5 -2 4.02 13.06
4 5 -6 261.24 14.38
-4 -5 7 149.83 13.05
4 5 -7 194.01 12.86
-4 -5 8 51.92 12.63
4 5 -8 62.56 12.50
4 4 -1 348.90 11.26
4 4 -2 2250.22 51.56
4 4 -2 2297.96 45.89
4 4 -5 267.32 15.10
-4 -4 6 555.04 18.00
4 4 -6 637.33 19.11
4 4 -7 27.18 11.04
-4 -4 7 18.25 10.81
-4 -4 8 99.58 12.65
4 4 -8 126.98 12.28
4 3 -1 1751.89 43.34
4 3 -2 176.08 10.05
4 3 -2 177.67 10.39
4 3 -3 65.19 11.25
4 3 -3 68.73 11.47
4 3 -4 427.36 17.73
4 3 -5 50.59 10.42
4 3 -6 145.76 10.57
-4 -3 6 124.80 10.54
-4 -3 7 399.23 14.56
4 3 -7 474.14 15.90
4 3 -8 133.41 11.60
-4 -3 8 104.49 11.34
4 2 -1 47.19 6.79
4 2 -2 208.88 10.31
4 2 -2 202.47 9.13
4 2 -3 85.36 8.67
4 2 -4 643.13 17.65
4 2 -5 148.24 10.06
4 2 -6 366.40 14.02
-4 -2 6 339.02 11.85
-4 -2 7 22.75 8.95
4 2 -7 28.07 8.85
4 2 -8 21.91 10.64
-4 -2 8 13.32 12.59
4 1 -1 1079.41 23.75
4 1 -2 489.58 14.93
4 1 -2 480.77 13.60
4 1 -3 142.00 8.84
4 1 -4 312.95 11.81
4 1 -5 1890.69 42.93
4 1 -6 405.04 12.75
-4 -1 6 376.01 12.09
-4 -1 7 260.88 12.88
4 1 -7 308.71 11.90
-4 -1 8 355.09 15.22
4 1 -8 399.08 14.26
4 0 -1 0.54 6.25
4 0 -2 2973.09 62.35
4 0 -2 2949.97 56.46
4 0 -3 0.76 7.83
4 0 -4 409.07 14.13
4 0 -5 1.69 8.06
4 0 -6 1289.47 23.11
-4 0 6 1226.81 23.48
-4 0 7 0.05 8.71
4 0 -7 -1.65 9.29
-4 0 8 177.62 12.27
4 0 -8 211.53 11.83
4 -1 0 91.82 7.05
4 -1 -1 1080.52 26.28
4 -1 -2 475.84 13.29
4 -1 -3 139.36 8.65
4 -1 -4 340.38 13.91
4 -1 -5 1979.44 32.91
4 -1 -6 384.81 12.38
-4 1 6 369.27 11.49
4 -1 -7 300.69 13.36
-4 1 7 257.65 11.16
4 -1 -8 404.56 14.44
-4 1 8 381.62 15.43
4 -2 0 216.91 11.23
4 -2 -1 48.26 6.40
4 -2 -2 215.51 9.37
4 -2 -3 86.32 7.21
4 -2 -4 658.12 26.34
4 -2 -5 150.52 8.60
-4 2 6 328.22 12.68
4 -2 -6 360.33 11.16
4 -2 -7 26.74 9.29
-4 2 7 23.60 9.64
4 -2 -8 17.03 11.02
-4 2 8 17.51 10.36
4 -3 0 165.22 7.94
4 -3 -1 1719.54 55.64
4 -3 -2 175.48 8.00
4 -3 -3 60.53 6.57
4 -3 -4 392.43 10.54
4 -3 -5 45.46 7.69
4 -3 -6 148.09 9.60
-4 3 6 130.15 9.09
4 -3 -7 454.61 13.74
-4 3 7 434.92 14.01
4 -3 -8 136.19 11.98
-4 3 8 108.07 11.16
4 -4 0 647.52 17.31
4 -4 -2 2121.66 50.93
4 -4 -3 288.91 12.10
4 -4 -4 209.32 9.22
4 -4 -5 279.94 10.87
4 -4 -6 623.06 14.26
-4 4 6 560.16 14.87
-4 4 7 22.85 9.12
4 -4 -7 22.11 9.20
4 -4 -8 126.74 10.75
-4 4 8 109.70 11.34
4 -5 0 315.15 11.10
4 -5 -2 -0.75 6.32
4 -5 -3 1051.78 22.74
4 -5 -4 8.00 6.95
4 -5 -5 478.03 13.39
4 -5 -6 245.08 10.79
-4 5 6 223.15 9.75
-4 5 7 165.68 10.40
4 -5 -7 176.41 10.39
-4 5 8 54.76 11.18
4 -5 -8 71.72 11.33
4 -6 0 962.35 26.16
4 -6 -2 512.21 13.25
4 -6 -3 246.51 8.93
4 -6 -4 945.21 19.63
4 -6 -5 10.12 7.75
-4 6 6 641.56 15.08
4 -6 -6 695.04 16.17
-4 6 7 12.61 9.02
4 -6 -7 12.61 9.92
-4 6 8 103.46 11.22
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-3 -10 -5 191.86 11.09
3 11 0 132.28 8.35
-3 -11 0 134.33 9.55
3 11 1 214.11 8.44
-3 -11 -1 205.32 10.52
3 11 2 196.90 8.90
-3 -11 -2 201.58 9.11
3 11 3 20.24 7.64
-3 -11 -3 18.82 7.90
3 11 4 114.57 7.76
-3 -11 -4 107.77 9.97
3 11 5 5.31 11.43
-3 -11 -5 9.28 10.59
3 12 0 6.81 6.84
-3 -12 0 8.76 7.23
-3 -12 -1 251.91 10.08
3 12 1 266.29 11.88
3 12 2 146.65 8.32
-3 -12 -2 127.15 9.04
3 12 3 690.60 14.66
-3 -12 -3 654.59 14.84
3 12 4 3.44 9.21
-3 -12 -4 8.19 9.81
3 12 5 60.55 10.83
-3 -12 -5 58.18 11.70
-3 -13 0 794.48 18.18
3 13 0 849.02 20.72
-3 -13 -1 14.76 7.80
3 13 1 18.74 8.18
3 13 2 797.34 16.20
-3 -13 -2 708.37 20.24
3 13 3 11.79 9.00
-3 -13 -3 9.01 6.56
3 13 4 273.48 12.14
-3 -13 -4 212.57 10.83
3 13 5 75.19 12.92
-3 -13 -5 94.49 13.58
3 14 0 36.13 7.48
-3 -14 0 31.93 9.13
3 14 1 1235.47 24.80
-3 -14 -1 1124.56 22.82
-3 -14 -2 7.08 8.64
3 14 2 12.62 8.07
3 14 3 25.23 6.70
-3 -14 -3 14.87 9.65
3 14 4 15.34 10.21
-3 -14 -4 17.33 10.24
-3 -15 0 406.32 13.92
3 15 0 498.06 14.14
3 15 1 31.56 7.58
-3 -15 -1 24.54 8.43
-3 -15 -2 181.85 9.85
3 15 2 212.46 9.74
-3 -15 -3 -1.08 10.16
3 15 3 2.26 8.89
-3 -15 -4 244.89 12.27
3 15 4 262.72 11.56
-3 -16 0 30.11 10.10
-3 -16 -1 13.31 9.54
3 16 1 15.46 9.01
3 16 2 103.28 10.46
-3 -16 -2 92.41 11.33
-3 -16 -3 596.80 16.52
3 16 3 621.23 17.38
-3 -16 -4 8.83 10.96
3 16 4 8.27 12.15
-3 -17 0 596.08 17.53
3 17 1 92.03 9.40
-3 -17 -1 80.66 10.29
3 17 2 15.90 9.03
-3 -17 -2 20.99 11.62
3 17 3 2.41 11.03
-3 -17 -3 3.34 11.30
-3 -18 0 84.81 10.13
3 18 1 365.17 12.22
-3 -18 -1 318.48 14.42
-3 -18 -2 158.94 12.23
3 18 2 180.64 10.71
3 18 3 23.93 12.40
-3 -18 -3 28.81 13.21
-3 -19 0 47.73 11.81
-3 -19 -1 2.57 11.20
3 19 1 10.24 10.73
3 19 2 54.21 10.56
-3 -19 -2 39.07 11.79
-3 -19 -3 7.16 12.82
3 19 3 5.24 11.78
-3 -20 0 12.22 10.91
-3 -20 -1 187.72 12.63
-3 -20 -2 86.89 11.85
3 20 2 99.47 10.97
-3 -21 0 644.44 18.25
-3 -21 -1 32.85 13.31
-3 -22 0 6.74 13.46
4 -19 1 362.02 16.98
4 -19 1 361.87 14.93
4 -18 1 66.42 11.25
4 -18 1 53.90 10.45
4 -17 1 16.10 9.73
4 -17 2 123.17 11.42
4 -16 1 20.36 7.57
4 -16 2 394.42 14.82
4 -15 1 262.63 11.26
4 -15 2 14.62 7.95
4 -15 3 96.48 12.26
4 -14 1 22.11 6.67
4 -14 2 -2.20 9.21
4 -14 3 8.65 10.63
4 -13 1 469.31 15.11
4 -13 2 51.42 9.62
4 -13 3 6.59 8.02
4 -12 1 234.34 11.12
4 -12 2 381.55 13.69
4 -12 3 -2.38 7.67
4 -12 4 21.95 9.20
4 -11 1 466.43 13.70
4 -11 2 77.07 9.02
4 -11 3 60.43 7.91
4 -11 4 60.09 9.04
4 -10 1 22.04 7.62
4 -10 2 47.78 9.05
4 -10 3 108.10 9.68
4 -10 4 614.15 17.33
4 -9 1 795.44 19.69
4 -9 2 103.17 9.03
4 -9 3 237.64 12.62
4 -9 4 18.42 11.39
4 -8 1 76.53 7.71
4 -8 2 375.43 12.80
4 -8 3 459.88 14.43
4 -8 4 88.69 8.30
4 -7 1 7.81 7.10
4 -7 2 0.01 7.72
4 -7 3 385.73 10.80
4 -7 4 11.75 10.94
4 -6 1 315.96 12.33
4 -6 2 264.88 10.41
4 -6 3 184.84 9.55
4 -6 4 1.66 10.26
4 -6 5 65.63 12.71
4 -5 1 522.29 21.54
4 -5 2 23.80 7.68
4 -5 3 172.52 9.89
4 -5 4 78.58 9.78
4 -5 5 15.91 11.39
4 -4 1 165.66 8.20
4 -4 2 100.01 6.13
4 -4 3 6.46 6.24
4 -4 4 259.84 11.79
4 -4 5 9.82 8.87
4 -3 1 47.66 5.36
4 -3 2 5.04 7.51
4 -3 3 417.25 13.83
4 -3 4 0.00 9.54
4 -3 5 110.92 11.09
4 -2 1 35.65 7.06
4 -2 2 1240.89 34.08
4 -2 3 159.32 9.26
4 -2 4 8.31 9.98
4 -2 5 32.10 11.01
4 -1 1 142.24 7.90
4 -1 2 108.44 8.33
4 -1 3 690.85 21.14
4 -1 4 37.38 9.44
4 -1 5 5.42 8.76
4 0 0 60.89 6.82
4 0 1 2.19 6.90
4 0 2 102.47 8.42
4 0 3 1.22 8.21
4 0 4 774.75 17.38
4 0 5 -2.13 10.41
4 1 0 101.55 7.16
4 1 1 136.12 7.96
4 1 2 105.50 7.78
4 1 3 702.10 15.72
4 1 4 37.12 7.52
4 1 5 7.54 11.75
4 2 0 200.83 8.86
4 2 1 38.09 6.84
4 2 2 1270.00 30.04
4 2 3 150.52 9.49
4 2 4 15.69 9.72
4 2 5 40.05 11.29
4 3 0 161.38 8.76
4 3 1 48.77 7.32
4 3 2 3.22 7.81
4 3 3 422.02 12.13
4 3 4 6.27 10.24
4 3 5 127.80 13.19
4 4 0 666.68 14.31
4 4 1 177.87 8.73
4 4 2 103.10 8.16
-4 -4 -3 6.67 6.19
4 4 3 11.10 6.35
-4 -4 -4 248.56 11.40
4 4 4 265.56 11.77
4 4 5 13.67 11.24
4 5 0 316.40 10.89
4 5 1 480.33 12.53
4 5 2 21.48 7.44
-4 -5 -2 19.41 7.83
4 5 3 164.75 9.70
-4 -5 -3 156.87 7.81
4 5 4 75.34 10.63
-4 -5 -4 71.62 9.41
4 5 5 15.85 13.11
-4 -5 -5 16.53 11.72
4 6 0 964.83 20.94
4 6 1 308.05 10.08
4 6 2 250.37 9.53
-4 -6 -2 262.18 10.87
4 6 3 199.03 8.04
-4 -6 -3 175.04 7.84
-4 -6 -4 2.55 7.34
4 6 4 8.97 10.49
4 6 5 60.56 11.93
-4 -6 -5 63.09 9.80
4 7 0 4.25 8.52
4 7 1 5.76 7.56
-4 -7 -1 3.66 7.18
-4 -7 -2 3.09 7.90
4 7 2 1.99 8.27
-4 -7 -3 365.84 12.29
4 7 3 416.63 12.47
4 7 4 6.90 10.95
-4 -7 -4 3.06 10.22
4 8 0 309.25 11.74
4 8 1 77.88 8.82
-4 -8 -1 69.25 8.79
4 8 2 357.75 11.12
-4 -8 -2 340.14 11.47
4 8 3 442.83 13.06
-4 -8 -3 436.46 13.58
4 8 4 100.85 11.34
-4 -8 -4 88.23 10.89
4 9 0 513.16 13.89
4 9 1 787.13 16.86
-4 -9 -1 756.35 18.13
4 9 2 108.01 9.11
-4 -9 -2 103.07 9.46
4 9 3 219.58 10.13
-4 -9 -3 209.64 11.08
4 9 4 25.43 10.66
-4 -9 -4 18.98 11.39
4 10 0 251.23 11.29
-4 -10 0 238.60 11.83
4 10 1 11.74 9.07
-4 -10 -1 12.96 8.26
4 10 2 39.63 8.82
-4 -10 -2 32.01 9.02
4 10 3 117.60 10.23
-4 -10 -3 97.59 9.88
4 10 4 619.38 15.50
-4 -10 -4 555.58 16.13
4 11 0 37.02 8.31
-4 -11 0 32.99 8.48
4 11 1 473.49 13.83
-4 -11 -1 420.62 14.37
4 11 2 82.42 9.07
-4 -11 -2 69.61 9.72
4 11 3 68.57 10.27
-4 -11 -3 70.47 10.75
4 11 4 70.57 12.27
-4 -11 -4 64.26 12.49
4 12 0 418.43 13.78
-4 -12 0 408.14 19.20
4 12 1 249.99 11.82
-4 -12 -1 219.81 11.52
4 12 2 396.06 13.07
-4 -12 -2 377.72 17.79
4 12 3 -2.32 9.84
-4 -12 -3 0.67 10.09
4 12 4 14.12 11.67
4 13 0 229.31 12.05
-4 -13 0 199.90 11.65
-4 -13 -1 425.24 17.39
4 13 1 474.50 18.83
4 13 2 74.59 10.36
-4 -13 -2 52.42 10.17
4 13 3 1.86 11.66
-4 -13 -3 -1.76 10.64
4 14 0 268.33 12.62
-4 -14 0 249.52 15.41
4 14 1 18.70 9.45
-4 -14 -1 18.43 9.79
-4 -14 -2 -1.24 10.67
4 14 2 4.00 10.79
4 14 3 8.94 11.55
-4 -14 -3 -0.07 11.57
4 15 0 56.45 11.40
-4 -15 0 45.87 10.99
4 15 1 273.81 13.76
-4 -15 -1 215.53 13.28
4 15 2 17.02 9.35
-4 -15 -2 18.96 11.06
-4 -15 -3 89.83 12.68
4 15 3 94.56 13.07
-4 -16 0 281.29 14.41
4 16 0 350.73 14.27
-4 -16 -1 16.50 10.77
4 16 1 21.58 10.19
4 16 2 457.49 19.11
-4 -16 -2 358.95 14.89
-4 -17 0 89.18 12.70
4 17 1 25.80 11.75
-4 -17 -1 15.14 12.70
4 17 2 127.04 12.89
-4 -17 -2 103.77 12.84
-4 -18 0 42.24 13.28
4 18 1 77.03 13.50
-4 -18 -1 54.51 13.82
-4 -19 0 8.35 13.64
-4 -19 -1 296.14 16.89
4 19 1 389.85 17.22
-4 -20 0 121.43 15.49
5 -14 1 103.44 11.70
5 -13 1 75.43 11.76
5 -12 1 119.22 10.82
5 -12 2 18.34 12.01
5 -11 1 58.92 10.44
5 -11 2 243.45 13.30
5 -10 1 149.21 10.91
5 -10 2 86.78 11.36
5 -9 1 1.34 7.42
5 -9 2 176.12 9.23
5 -8 1 48.82 9.70
5 -8 2 52.41 10.33
5 -8 3 220.53 12.49
5 -7 1 151.85 9.75
5 -7 2 206.09 11.09
5 -7 3 49.02 11.91
5 -6 1 13.79 8.44
5 -6 2 82.41 7.88
5 -6 3 157.41 12.90
5 -5 1 112.36 9.29
5 -5 2 40.39 7.41
5 -5 3 20.10 10.55
5 -4 1 344.76 14.29
5 -4 2 15.94 9.36
5 -4 3 276.81 12.82
5 -3 1 300.84 10.85
5 -3 2 177.90 11.45
5 -3 3 3.70 11.43
5 -2 1 260.94 10.61
5 -2 2 43.29 9.09
5 -2 3 4.39 11.25
5 -1 1 4.92 8.40
5 -1 2 322.28 12.29
5 -1 3 22.07 10.28
5 0 0 -1.62 7.73
5 0 1 252.62 10.84
5 0 2 7.15 9.68
5 0 3 287.87 12.49
5 1 0 329.64 11.94
5 1 1 1.44 8.11
5 1 2 325.46 12.30
5 1 3 17.56 11.25
5 2 0 -0.71 8.40
5 2 1 298.35 10.72
5 2 2 32.56 9.11
5 2 3 0.49 10.22
5 3 0 220.82 9.89
5 3 1 307.94 10.72
5 3 2 181.72 11.76
5 3 3 1.99 10.45
5 4 0 216.58 10.29
5 4 1 307.86 11.47
5 4 2 20.18 9.39
5 4 3 288.21 13.75
5 5 0 1010.55 21.92
5 5 1 119.61 9.26
5 5 2 36.66 9.15
5 5 3 23.70 11.67
5 6 0 6.93 8.43
5 6 1 14.42 9.46
5 6 2 94.60 9.81
5 6 3 184.95 12.56
5 7 0 6.93 9.96
5 7 1 147.32 10.35
5 7 2 222.07 11.52
5 7 3 43.10 11.52
5 8 0 205.60 10.76
5 8 1 49.46 9.66
5 8 2 54.40 10.07
5 8 3 253.14 13.46
5 9 0 909.68 23.01
5 9 1 0.85 9.74
5 9 2 191.74 13.59
5 10 0 -0.21 11.45
5 10 1 156.21 11.13
5 10 2 75.75 11.69
5 11 0 100.01 12.47
5 11 1 63.69 11.36
5 11 2 249.73 13.15
5 12 0 31.16 12.12
5 12 1 129.32 13.20
5 12 2 11.05 13.87
5 13 0 32.01 13.84
5 13 1 74.26 12.67
5 14 0 59.13 14.85
5 14 1 104.07 12.74
5 15 0 121.63 15.88
6 -6 1 29.92 11.29
6 -5 1 25.13 11.43
6 -4 1 32.29 12.17
6 -3 1 219.87 12.61
6 -2 1 23.19 11.66
6 -1 1 113.32 12.46
6 0 0 1179.50 25.80
6 0 1 2.74 12.05
6 1 0 44.84 11.30
6 1 1 103.62 12.01
6 2 0 112.86 11.44
6 2 1 19.02 11.23
6 3 0 60.05 13.06
6 3 1 213.22 13.86
6 4 0 422.18 15.58
6 4 1 27.78 13.11
6 5 0 9.05 13.51
6 5 1 22.66 13.42
6 6 0 133.69 13.01
6 6 1 34.57 13.97
6 7 0 11.81 11.82
6 8 0 132.70 14.59
6 9 0 94.28 15.93
6 10 0 248.38 16.50
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 79986
_shelx_res_file
;
TITL nmt76_a.ins in P2(1)/n
shelx.res
created by SHELXL-2018/3 at 13:42:11 on 01-Aug-2019
CELL 0.71073 5.0481 18.6331 6.7533 90.000 109.517 90.000
ZERR 2.00 0.0004 0.0020 0.0006 0.000 0.007 0.000
LATT 1
SYMM 1/2 - X, 1/2 + Y, 1/2 - Z
SFAC C H CO N O S
UNIT 16 16 2 4 12 4
MERG 2
MORE -1
EQIV $2 x+1/2, -y+3/2, z-1/2
HTAB C2 S1_$2
HTAB C2 O2_$2
EQIV $3 x+1, y, z
HTAB C1 O3_$3
EQIV $4 x, y, z-1
HTAB O3 O2_$4
EQIV $5 -x, -y+1, -z+1
HTAB O3 O1_$5
HTAB C2 S1_$2
HTAB C2 O2_$2
HTAB C1 O3_$3
HTAB O3 O2_$4
HTAB O3 O1_$5
FMAP 2
PLAN 20
SIZE 0.170 0.170 0.500
ACTA 52.00
BOND $H
CONF
LIST 6
L.S. 10
TEMP -123.00
WGHT 0.034400
FVAR 0.91781
CO1 3 0.500000 0.500000 0.500000 10.50000 0.01306 0.01334 =
0.01342 -0.00072 0.00703 -0.00155
S1 6 0.687563 0.713022 0.820507 11.00000 0.02500 0.01638 =
0.02084 -0.00464 0.01505 -0.00498
O1 5 0.326977 0.522781 0.739023 11.00000 0.01600 0.01575 =
0.01787 -0.00040 0.00926 -0.00206
O3 5 0.151562 0.548619 0.274452 11.00000 0.01548 0.02230 =
0.01575 0.00238 0.00753 -0.00214
O2 5 0.332415 0.608820 0.976254 11.00000 0.02332 0.01836 =
0.01850 0.00052 0.01358 0.00009
N1 4 0.662364 0.604378 0.587076 11.00000 0.01309 0.01516 =
0.01444 -0.00003 0.00644 -0.00125
C4 1 0.398757 0.583254 0.829669 11.00000 0.01177 0.01574 =
0.01360 0.00274 0.00451 0.00161
C3 1 0.581456 0.627846 0.741231 11.00000 0.01379 0.01411 =
0.01388 -0.00022 0.00583 -0.00106
C2 1 0.848078 0.718263 0.635182 11.00000 0.02130 0.01781 =
0.02217 -0.00081 0.01355 -0.00407
AFIX 44
H2 2 0.945864 0.758758 0.612136 11.00000 -1.20000
AFIX 0
C1 1 0.815089 0.655705 0.525175 11.00000 0.01699 0.01692 =
0.01615 0.00119 0.00955 -0.00095
AFIX 44
H1 2 0.890230 0.648177 0.416139 11.00000 -1.20000
AFIX 0
H3A 2 0.187781 0.561796 0.179277 11.00000 0.03300
H3B 2 -0.007598 0.527897 0.239645 11.00000 0.03794
HKLF 4
REM nmt76_a.ins in P2(1)/n
REM wR2 = 0.0537, GooF = S = 0.965, Restrained GooF = 0.965 for all data
REM R1 = 0.0215 for 1382 Fo > 4sig(Fo) and 0.0263 for all 1606 data
REM 98 parameters refined using 0 restraints
END
WGHT 0.0344 0.0000
REM Highest difference peak 0.364, deepest hole -0.280, 1-sigma level 0.066
Q1 1 0.6140 0.6665 0.7881 11.00000 0.05 0.36
Q2 1 0.6651 0.5017 0.4996 11.00000 0.05 0.34
Q3 1 0.8161 0.7163 0.7595 11.00000 0.05 0.33
Q4 1 0.5057 0.6064 0.8002 11.00000 0.05 0.33
Q5 1 0.7215 0.6328 0.5556 11.00000 0.05 0.32
Q6 1 0.8425 0.6861 0.5800 11.00000 0.05 0.32
Q7 1 0.3589 0.5504 0.7819 11.00000 0.05 0.31
Q8 1 0.4841 0.5356 0.4398 11.00000 0.05 0.25
Q9 1 0.6189 0.5694 0.5452 11.00000 0.05 0.24
Q10 1 0.3738 0.5881 0.9254 11.00000 0.05 0.24
Q11 1 0.3258 0.4998 0.7853 11.00000 0.05 0.23
Q12 1 0.4641 0.6209 0.9570 11.00000 0.05 0.21
Q13 1 0.4407 0.5948 1.0544 11.00000 0.05 0.21
Q14 1 0.6414 0.6075 0.6635 11.00000 0.05 0.20
Q15 1 0.8352 0.7424 0.6001 11.00000 0.05 0.20
Q16 1 0.5025 0.5521 0.5206 11.00000 0.05 0.19
Q17 1 0.2661 0.5810 1.0217 11.00000 0.05 0.19
Q18 1 0.5947 0.6069 0.5832 11.00000 0.05 0.19
Q19 1 0.1706 0.5214 0.7154 11.00000 0.05 0.19
Q20 1 1.1600 0.6986 0.7464 11.00000 0.05 0.18
;
_shelx_res_checksum 49196
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co Co1 0.500000 0.500000 0.500000 0.01262(8) Uani d 1
S S1 0.68756(8) 0.71302(2) 0.82051(5) 0.01889(9) Uani d 1
O O1 0.3270(2) 0.52278(5) 0.73902(14) 0.0156(2) Uani d 1
O O3 0.1516(2) 0.54862(6) 0.27445(14) 0.0173(2) Uani d 1
O O2 0.3324(2) 0.60882(6) 0.97625(14) 0.0184(2) Uani d 1
N N1 0.6624(2) 0.60438(6) 0.58708(15) 0.0138(2) Uani d 1
C C4 0.3988(3) 0.58325(7) 0.82967(18) 0.0136(3) Uani d 1
C C3 0.5815(3) 0.62785(7) 0.74123(18) 0.0136(2) Uani d 1
C C2 0.8481(3) 0.71826(8) 0.6352(2) 0.0189(3) Uani d 1
H H2 0.946(2) 0.7588(9) 0.6121(5) 0.023 Uiso calc 1
C C1 0.8151(3) 0.65571(7) 0.52517(19) 0.0157(3) Uani d 1
H H1 0.8902(14) 0.64818(16) 0.416(2) 0.019 Uiso calc 1
H H3A 0.188(5) 0.5618(11) 0.179(3) 0.033(5) Uiso d 1
H H3B -0.008(5) 0.5279(13) 0.240(3) 0.038(6) Uiso 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
Co1 0.01306(13) 0.01334(13) 0.01342(12) -0.00155(10) 0.00703(9) -0.00072(8)
S1 0.02500(19) 0.01638(16) 0.02084(16) -0.00498(14) 0.01505(13) -0.00464(11)
O1 0.0160(5) 0.0157(4) 0.0179(4) -0.0021(4) 0.0093(4) -0.0004(3)
O3 0.0155(5) 0.0223(5) 0.0157(4) -0.0021(4) 0.0075(4) 0.0024(4)
O2 0.0233(5) 0.0184(5) 0.0185(4) 0.0001(4) 0.0136(4) 0.0005(4)
N1 0.0131(5) 0.0152(5) 0.0144(5) -0.0012(4) 0.0064(4) 0.0000(4)
C4 0.0118(6) 0.0157(6) 0.0136(5) 0.0016(5) 0.0045(4) 0.0027(4)
C3 0.0138(6) 0.0141(6) 0.0139(5) -0.0011(5) 0.0058(4) -0.0002(4)
C2 0.0213(7) 0.0178(7) 0.0222(6) -0.0041(6) 0.0135(5) -0.0008(5)
C1 0.0170(6) 0.0169(6) 0.0161(5) -0.0009(5) 0.0095(5) 0.0012(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O3 Co1 O3 . 3_666 180.0
O3 Co1 N1 . 3_666 92.40(4)
O3 Co1 N1 3_666 3_666 87.59(4)
O3 Co1 N1 . . 87.60(4)
O3 Co1 N1 3_666 . 92.41(4)
N1 Co1 N1 3_666 . 180.00(6)
O3 Co1 O1 . 3_666 89.57(4)
O3 Co1 O1 3_666 3_666 90.43(4)
N1 Co1 O1 3_666 3_666 79.87(4)
N1 Co1 O1 . 3_666 100.13(4)
O3 Co1 O1 . . 90.43(4)
O3 Co1 O1 3_666 . 89.57(4)
N1 Co1 O1 3_666 . 100.13(4)
N1 Co1 O1 . . 79.87(4)
O1 Co1 O1 3_666 . 180.00(4)
C3 S1 C2 . . 89.96(7)
C4 O1 Co1 . . 114.78(9)
Co1 O3 H3A . . 111.7(16)
Co1 O3 H3B . . 119.2(15)
H3A O3 H3B . . 112(2)
C3 N1 C1 . . 111.28(11)
C3 N1 Co1 . . 109.39(9)
C1 N1 Co1 . . 139.25(9)
O2 C4 O1 . . 127.78(13)
O2 C4 C3 . . 117.97(12)
O1 C4 C3 . . 114.24(11)
N1 C3 C4 . . 121.64(12)
N1 C3 S1 . . 114.26(10)
C4 C3 S1 . . 124.03(10)
C1 C2 S1 . . 110.47(11)
C1 C2 H2 . . 124.8
S1 C2 H2 . . 124.8
C2 C1 N1 . . 114.03(12)
C2 C1 H1 . . 123.0
N1 C1 H1 . . 123.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O3 . 2.1082(10)
Co1 O3 3_666 2.1082(10)
Co1 N1 3_666 2.1161(12)
Co1 N1 . 2.1162(12)
Co1 O1 3_666 2.1191(10)
Co1 O1 . 2.1191(10)
S1 C3 . 1.7032(14)
S1 C2 . 1.7059(15)
O1 C4 . 1.2757(16)
O3 H3A . 0.77(2)
O3 H3B . 0.85(3)
O2 C4 . 1.2412(16)
N1 C3 . 1.3138(17)
N1 C1 . 1.3781(18)
C4 C3 . 1.5052(19)
C2 C1 . 1.3622(19)
C2 H2 . 0.94(2)
C1 H1 . 0.945(17)
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
C2 H2 S1 4_675 0.94 2.69 3.3950(15) 131.9 yes
C2 H2 O2 4_675 0.94 2.63 3.3886(18) 138.1 yes
C1 H1 O3 1_655 0.94 2.63 3.4140(18) 140.2 yes
O3 H3A O2 1_554 0.77(2) 1.96(2) 2.7158(14) 168(2) yes
O3 H3B O1 3_566 0.85(3) 1.91(3) 2.7326(15) 161(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
Co1 O1 C4 O2 -178.41(11)
Co1 O1 C4 C3 2.76(13)
C1 N1 C3 C4 176.82(11)
Co1 N1 C3 C4 -0.53(15)
C1 N1 C3 S1 -0.37(15)
Co1 N1 C3 S1 -177.73(6)
O2 C4 C3 N1 179.51(12)
O1 C4 C3 N1 -1.54(18)
O2 C4 C3 S1 -3.58(17)
O1 C4 C3 S1 175.38(9)
C2 S1 C3 N1 0.48(11)
C2 S1 C3 C4 -176.63(11)
C3 S1 C2 C1 -0.45(11)
S1 C2 C1 N1 0.35(16)
C3 N1 C1 C2 0.01(17)
Co1 N1 C1 C2 176.18(10)
_cod_database_fobs_code 2021754