#------------------------------------------------------------------------------
#$Date: 2021-10-14 05:30:54 +0300 (Thu, 14 Oct 2021) $
#$Revision: 269941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243939.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_2243939
loop_
_publ_author_name
'Krebs, Christoph'
'Ceglarska, Magdalena'
'N\"ather, Christian'
_publ_section_title
;
Synthesis and crystal structure of
diaquabis(hexamethylenetramine-\kN)bis(thiocyanato-\kN)cobalt(II)--hexamethylenetetramine--acetonitrile
(1/2/2)
;
_journal_coeditor_code HB7982
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989021010033
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac
'[Co (N C S)2 (C6 H12 N4)2 (H2 O1)2], 2C6 H12 N4, 2C2 H3 N'
_chemical_formula_moiety
'C14 H28 Co N10 O2 S2, 2(C6 H12 N4), 2(C2 H3 N)'
_chemical_formula_sum 'C30 H58 Co N20 O2 S2'
_chemical_formula_weight 854.01
_chemical_name_systematic
'Diaquabis(hexamethylenetramine-\kN)bis(thiocyanato-\kN)cobalt(II)--hexamethylenetetramine--acetonitrile (1/2/2)'
_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 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_cell_angle_alpha 90
_cell_angle_beta 114.899(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 13.0008(2)
_cell_length_b 12.5903(2)
_cell_length_c 12.9988(2)
_cell_measurement_reflns_used 20611
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 77.9120
_cell_measurement_theta_min 3.7290
_cell_volume 1929.93(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (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 1.000
_diffrn_measured_fraction_theta_max 0.993
_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 1.54178
_diffrn_reflns_av_R_equivalents 0.0208
_diffrn_reflns_av_unetI/netI 0.0115
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 25388
_diffrn_reflns_theta_full 67.679
_diffrn_reflns_theta_max 78.044
_diffrn_reflns_theta_min 3.748
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 4.989
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.77875
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.470
_exptl_crystal_description needle
_exptl_crystal_F_000 906
_exptl_crystal_size_max 0.20
_exptl_crystal_size_mid 0.04
_exptl_crystal_size_min 0.03
_refine_diff_density_max 0.201
_refine_diff_density_min -0.390
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.093
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 259
_refine_ls_number_reflns 4088
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.093
_refine_ls_R_factor_all 0.0253
_refine_ls_R_factor_gt 0.0247
_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^)+(0.0427P)^2^+0.5759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0708
_refine_ls_wR_factor_ref 0.0711
_reflns_number_gt 3972
_reflns_number_total 4088
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb7982sup1.cif
_cod_data_source_block I
_cod_database_code 2243939
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
0 0 1 0.05 0.13
0 0 2 5213.01 76.31
0 0 2 5452.10 76.16
0 0 3 0.04 0.48
0 0 3 -0.10 0.38
0 0 4 580.01 9.01
0 0 5 0.43 0.72
0 0 6 3331.31 48.56
0 0 7 0.16 0.96
0 0 8 22.27 1.05
0 0 -8 23.44 1.09
0 0 8 24.32 1.73
0 0 -8 23.17 1.63
0 0 8 23.33 1.11
0 0 9 0.03 0.91
0 0 -9 -0.14 0.93
0 0 9 -0.09 1.39
0 0 -9 0.40 1.29
0 0 9 0.03 0.99
0 0 10 268.54 4.63
0 0 -10 256.97 5.92
0 0 10 251.05 4.62
0 0 -10 253.06 4.62
0 0 11 0.32 1.21
0 0 -11 -0.51 1.17
0 0 -11 1.61 1.86
0 0 11 0.67 1.07
0 0 -12 237.76 4.20
0 0 12 235.99 4.25
0 0 13 0.49 0.92
0 0 -13 0.08 0.85
0 0 -13 0.25 0.75
0 0 13 -0.48 1.10
0 0 14 160.45 2.87
0 0 14 163.74 2.73
0 -1 0 0.20 0.15
0 -1 0 0.16 0.12
0 -1 1 521.48 7.53
0 1 1 502.80 7.38
0 1 2 1913.39 27.85
0 -1 2 1986.72 28.00
0 1 3 515.83 7.93
0 -1 3 511.08 7.85
0 1 3 502.22 7.75
0 1 4 973.00 14.92
0 1 4 996.64 14.68
0 -1 4 978.93 14.73
0 1 5 46.87 1.69
0 -1 5 49.77 1.51
0 1 5 50.34 1.53
0 1 6 -0.38 0.77
0 -1 6 0.95 0.91
0 -1 7 12.97 1.34
0 -1 -7 13.60 1.32
0 1 7 12.71 1.23
0 1 -8 534.62 8.20
0 1 8 541.51 8.25
0 -1 8 521.65 8.23
0 -1 8 523.31 8.19
0 1 8 521.97 8.19
0 1 8 541.69 9.37
0 1 -8 531.89 9.37
0 -1 8 539.69 9.68
0 -1 -8 535.50 9.64
0 1 -9 371.85 6.21
0 -1 9 387.62 6.25
0 1 9 388.47 6.25
0 1 9 388.86 7.40
0 -1 9 386.33 7.75
0 -1 -9 390.35 7.77
0 1 -9 376.98 7.38
0 1 9 368.76 6.19
0 -1 9 378.96 6.23
0 -1 10 247.01 4.38
0 1 10 242.01 4.38
0 -1 10 247.41 4.42
0 1 10 234.50 4.41
0 1 -10 241.73 4.39
0 -1 -10 236.19 4.36
0 1 -10 241.63 6.25
0 -1 -10 256.67 5.92
0 -1 10 253.97 5.99
0 1 -10 240.76 5.50
0 1 11 13.70 1.25
0 1 11 11.91 1.35
0 -1 11 12.18 1.28
0 1 -11 13.07 1.26
0 -1 -11 12.41 1.33
0 1 -11 13.21 1.30
0 1 -11 11.77 2.12
0 -1 -11 14.75 1.88
0 1 12 24.03 1.32
0 -1 12 26.41 1.47
0 1 12 24.91 1.43
0 -1 -12 25.04 1.15
0 1 -12 26.10 1.41
0 -1 -12 24.51 1.27
0 -1 -12 24.97 1.43
0 -1 12 25.25 1.65
0 1 -13 77.86 1.85
0 -1 -13 78.61 1.75
0 -1 -13 77.37 1.72
0 1 -13 78.43 1.79
0 1 13 81.22 2.07
0 -1 13 84.46 2.06
0 1 13 77.65 1.87
0 -1 13 81.69 1.91
0 1 14 12.38 0.88
0 -1 14 12.10 0.88
0 1 14 11.75 0.71
0 1 -14 11.43 0.71
0 -2 0 62.48 1.15
0 -2 -1 91.20 1.73
0 -2 1 86.44 1.74
0 2 2 1846.80 26.39
0 -2 2 1881.76 26.73
0 2 -2 1888.90 26.56
0 -2 -2 1821.47 26.18
0 2 3 15.32 0.65
0 -2 3 16.34 0.87
0 -2 3 14.15 0.32
0 2 4 233.43 4.04
0 -2 4 243.67 4.30
0 2 4 235.03 4.35
0 -2 5 0.52 0.73
0 2 5 2.30 0.63
0 2 5 1.47 0.81
0 -2 6 429.99 7.62
0 2 6 424.23 7.20
0 2 6 425.38 7.70
0 2 7 369.74 6.67
0 -2 -7 369.03 7.19
0 -2 7 387.58 7.18
0 -2 8 516.30 7.96
0 2 8 517.12 8.90
0 -2 -8 500.92 9.49
0 2 -8 502.52 8.90
0 -2 8 525.10 9.59
0 -2 8 518.29 8.01
0 2 8 522.10 8.02
0 -2 -8 488.67 7.97
0 2 -8 518.44 7.96
0 2 9 387.54 6.44
0 -2 9 395.04 6.47
0 2 -9 404.17 6.47
0 2 -9 411.19 8.36
0 -2 9 401.84 6.50
0 2 9 399.87 6.50
0 -2 -9 379.90 8.12
0 2 -9 378.68 7.35
0 -2 9 413.76 8.20
0 2 10 175.26 3.48
0 2 10 187.16 3.55
0 -2 10 185.57 3.58
0 2 -10 178.98 3.52
0 2 -10 175.63 5.17
0 -2 10 184.93 5.14
0 -2 -10 171.28 4.96
0 2 11 11.93 1.28
0 2 11 12.27 1.25
0 -2 11 11.87 1.34
0 2 -11 11.25 1.36
0 2 -11 10.84 2.11
0 -2 11 13.40 1.99
0 -2 -11 12.77 1.91
0 -2 11 12.33 1.51
0 -2 -11 12.49 1.03
0 2 12 293.74 5.03
0 2 12 299.62 5.04
0 -2 12 295.52 5.11
0 -2 -12 286.06 4.74
0 -2 -12 305.72 4.87
0 -2 12 296.25 5.27
0 2 -12 297.10 5.09
0 -2 -12 291.84 4.88
0 2 13 19.97 1.07
0 -2 13 20.29 1.15
0 2 -13 22.06 1.04
0 -2 -13 21.45 0.87
0 -2 13 20.36 1.31
0 2 -13 18.15 1.11
0 2 14 5.60 0.78
0 -2 14 5.25 0.77
0 2 14 5.17 0.59
0 2 -14 5.24 0.63
0 -3 0 0.47 0.34
0 -3 0 0.94 0.43
0 3 -1 245.84 3.78
0 -3 -1 242.98 3.94
0 3 -2 621.53 9.25
0 -3 -2 630.22 9.49
0 3 2 604.56 9.02
0 3 -3 163.50 3.01
0 -3 -3 164.87 3.22
0 3 3 156.65 2.71
0 -3 3 161.21 3.20
0 3 -4 760.47 12.04
0 3 4 775.55 11.67
0 -3 4 794.42 12.24
0 -3 -4 798.47 12.32
0 3 -5 728.13 11.29
0 3 5 706.54 11.44
0 3 5 683.69 10.82
0 -3 5 716.58 11.42
0 -3 -5 714.95 11.52
0 3 6 173.40 3.93
0 3 -6 159.89 3.77
0 3 6 161.38 3.30
0 -3 6 168.16 3.83
0 3 -7 11.09 1.38
0 3 7 10.78 1.45
0 -3 7 12.63 1.49
0 -3 -7 11.45 1.48
0 -3 -8 23.84 2.01
0 -3 8 24.43 1.97
0 -3 8 22.11 1.26
0 3 -8 24.20 1.15
0 -3 -8 24.29 1.12
0 3 -8 25.86 1.94
0 -3 8 22.76 1.20
0 3 8 24.26 1.17
0 -3 9 260.16 4.55
0 3 9 258.11 4.52
0 -3 -9 240.56 6.07
0 -3 9 251.14 6.10
0 -3 9 265.12 4.67
0 -3 -9 250.31 4.43
0 3 -9 249.66 6.09
0 -3 -9 250.43 4.26
0 -3 10 184.47 3.71
0 -3 10 178.63 3.54
0 3 10 184.80 3.50
0 -3 10 179.14 5.11
0 -3 -10 173.86 5.05
0 3 10 170.13 3.44
0 3 -10 172.60 5.09
0 -3 -10 177.48 3.23
0 -3 -10 177.58 3.46
0 -3 -11 26.53 1.42
0 3 11 28.37 1.44
0 -3 11 29.59 1.61
0 3 11 28.57 1.46
0 -3 -11 27.76 1.16
0 -3 11 31.91 1.76
0 -3 -12 1.81 1.06
0 -3 12 -0.09 1.16
0 3 12 0.75 1.05
0 3 12 1.92 1.03
0 -3 -12 1.85 0.75
0 -3 12 1.36 0.82
0 -3 12 1.25 1.33
0 3 -12 0.85 1.18
0 3 13 18.23 1.00
0 3 13 18.18 1.00
0 3 -13 18.43 0.97
0 -3 -13 18.15 1.04
0 -3 13 20.43 1.20
0 3 -13 19.05 1.08
0 3 14 36.18 1.04
0 -3 14 34.97 1.05
0 3 14 32.66 0.84
0 3 -14 34.31 0.95
0 -4 0 3066.48 44.21
0 -4 0 3077.10 44.08
0 -4 -1 230.40 3.80
0 -4 -1 232.00 3.98
0 -4 1 225.78 4.11
0 4 -1 233.04 3.79
0 -4 -2 371.57 6.07
0 4 -2 377.27 5.80
0 -4 3 5.50 0.88
0 -4 -3 6.79 0.82
0 4 -3 6.16 0.70
0 -4 -4 132.94 3.10
0 -4 4 131.72 3.07
0 4 4 128.39 2.34
0 4 -4 131.66 2.82
0 -4 -5 223.52 4.81
0 -4 5 228.05 4.78
0 4 5 230.05 4.72
0 4 -5 236.07 4.52
0 -4 -6 852.01 13.79
0 -4 6 851.73 13.66
0 4 -6 814.64 13.42
0 4 6 837.87 13.61
0 -4 -6 823.73 12.14
0 -4 -7 391.81 6.21
0 -4 -7 397.55 6.25
0 -4 -7 395.77 6.07
0 -4 7 417.90 7.87
0 -4 7 389.84 6.29
0 4 -7 391.19 6.28
0 -4 7 394.34 6.37
0 4 -7 392.47 7.56
0 4 7 409.06 7.79
0 -4 -8 92.92 2.09
0 -4 -8 93.89 2.13
0 -4 -8 91.40 1.90
0 -4 8 94.27 3.44
0 4 8 95.60 2.20
0 -4 8 97.72 2.20
0 4 -8 91.86 2.19
0 -4 8 95.90 2.31
0 -4 -9 21.31 1.23
0 -4 -9 21.12 1.25
0 4 9 24.03 1.32
0 -4 9 23.21 1.37
0 4 -9 23.83 1.43
0 4 -9 19.86 2.08
0 -4 9 23.27 2.31
0 -4 -9 23.40 2.23
0 -4 9 23.66 1.48
0 -4 -9 24.10 1.02
0 -4 -10 65.39 1.58
0 -4 10 63.29 3.22
0 -4 -10 66.51 3.19
0 4 -10 60.13 1.96
0 -4 -10 59.87 1.81
0 4 -10 58.71 2.99
0 -4 10 59.39 2.11
0 -4 10 57.46 1.95
0 4 10 59.66 1.87
0 4 11 95.38 2.31
0 -4 -11 97.83 2.30
0 -4 11 95.80 2.56
0 4 11 95.00 2.30
0 -4 11 95.64 2.42
0 -4 11 98.56 2.18
0 4 12 194.73 3.45
0 -4 -12 188.87 3.44
0 -4 12 180.26 3.61
0 4 12 178.91 3.41
0 -4 12 192.95 3.28
0 4 13 39.75 1.21
0 4 13 37.85 1.18
0 4 -13 42.16 1.22
0 -4 -13 41.05 1.24
0 -4 -13 39.56 1.01
0 -4 13 36.30 1.39
0 4 14 113.90 2.02
0 4 -14 118.52 1.98
0 -5 0 0.77 0.60
0 -5 -1 211.56 3.66
0 -5 -1 214.95 3.84
0 -5 1 208.86 3.97
0 -5 -1 201.76 4.04
0 -5 2 0.60 0.75
0 -5 -2 0.82 0.65
0 -5 -2 1.20 0.41
0 5 -2 2.65 0.55
0 -5 3 225.94 3.55
0 5 -3 228.09 4.06
0 -5 4 9.56 1.23
0 -5 -4 12.11 1.17
0 5 -4 10.47 0.90
0 -5 5 219.24 4.82
0 -5 -5 217.94 4.85
0 5 5 221.39 4.72
0 5 -5 217.92 4.39
0 -5 6 367.89 7.23
0 -5 -6 365.85 7.24
0 5 -6 362.63 6.80
0 5 6 367.81 7.08
0 -5 -7 239.50 4.20
0 -5 7 262.99 4.35
0 5 -7 253.95 4.32
0 -5 -7 248.45 4.24
0 -5 -7 238.05 5.81
0 -5 7 247.56 5.80
0 5 -7 237.45 5.37
0 5 7 242.55 5.60
0 -5 7 271.93 4.44
0 -5 -8 22.19 1.18
0 -5 8 20.94 1.30
0 5 -8 22.46 1.27
0 -5 -8 20.85 1.21
0 -5 8 22.96 2.25
0 -5 -8 22.71 2.14
0 5 -8 23.90 1.90
0 5 8 24.54 2.00
0 -5 8 20.19 1.31
0 -5 -9 257.89 4.63
0 -5 -9 270.67 4.69
0 5 9 275.15 4.73
0 -5 9 267.25 4.80
0 5 -9 266.90 4.79
0 5 -9 265.09 6.16
0 -5 9 275.45 4.90
0 -5 9 278.72 6.64
0 5 10 124.79 2.73
0 5 -10 120.95 2.84
0 -5 -10 123.15 2.66
0 -5 -10 125.58 4.37
0 -5 10 129.72 4.40
0 -5 10 125.82 2.97
0 -5 10 127.19 2.63
0 5 11 7.20 1.04
0 5 -11 9.75 1.31
0 5 11 7.47 1.15
0 -5 -11 7.93 1.05
0 -5 11 9.12 1.45
0 -5 11 7.81 1.03
0 5 -12 17.01 1.22
0 5 12 16.68 1.08
0 -5 12 17.30 0.92
0 -5 -12 16.89 1.04
0 -5 12 17.27 1.26
0 5 12 16.99 1.10
0 5 13 91.62 1.78
0 5 13 97.72 1.85
0 -5 13 89.62 1.97
0 -5 -13 87.01 1.68
0 -5 -13 89.56 1.81
0 5 -13 96.89 1.85
0 5 14 21.91 0.70
0 -5 14 25.70 0.73
0 -6 0 178.20 3.53
0 -6 0 173.70 3.80
0 -6 -1 87.64 2.15
0 -6 1 92.09 2.36
0 -6 -1 90.02 2.06
0 -6 1 87.76 1.66
0 -6 -1 89.14 2.48
0 -6 2 34.10 1.57
0 -6 -2 32.16 1.47
0 -6 -2 33.15 1.02
0 -6 2 33.71 0.90
0 -6 -2 31.76 1.58
0 -6 3 4.74 1.12
0 -6 -3 4.76 1.03
0 -6 3 4.50 0.56
0 6 -3 5.31 0.75
0 6 -4 14.38 1.04
0 -6 -4 14.97 1.35
0 6 -5 522.66 8.97
0 -6 5 542.51 9.73
0 -6 -5 545.79 9.68
0 -6 -6 297.34 4.93
0 -6 6 304.34 4.98
0 -6 6 302.78 6.55
0 -6 -6 291.82 6.60
0 -6 6 316.91 5.09
0 6 -6 309.34 4.97
0 6 6 307.45 6.28
0 6 -6 305.49 5.93
0 -6 -6 291.91 4.88
0 -6 -7 9.45 0.93
0 -6 7 11.89 0.99
0 -6 -7 11.99 1.80
0 -6 7 10.26 1.15
0 6 -7 9.71 1.06
0 6 -7 11.90 1.40
0 6 7 11.56 1.64
0 -6 -7 9.31 0.93
0 -6 -8 65.18 1.78
0 -6 8 65.11 1.81
0 -6 8 63.31 3.16
0 -6 -8 65.52 3.14
0 -6 8 65.14 1.99
0 6 -8 64.34 1.89
0 6 8 71.24 2.96
0 -6 -8 62.05 1.73
0 -6 9 47.92 1.89
0 6 9 45.94 1.70
0 6 -9 44.85 1.70
0 -6 -9 47.32 2.91
0 -6 9 45.91 2.91
0 -6 9 45.56 1.61
0 -6 -9 47.57 1.53
0 -6 -9 46.14 1.65
0 6 10 56.52 1.76
0 6 -10 54.76 1.89
0 -6 10 53.36 1.57
0 -6 10 56.26 2.05
0 -6 -10 54.42 1.64
0 -6 10 57.04 1.71
0 6 -11 210.35 3.99
0 6 11 226.73 3.85
0 -6 11 221.92 3.77
0 -6 11 208.16 4.06
0 6 11 213.59 3.86
0 -6 -11 212.52 3.80
0 6 -12 10.27 1.04
0 6 12 10.42 0.93
0 -6 12 10.77 1.14
0 6 12 10.10 0.91
0 -6 -12 10.25 0.87
0 6 -13 30.80 1.01
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14 5 0 10.24 0.54
14 5 0 10.14 0.45
14 -5 0 10.23 0.51
14 6 -11 36.51 0.87
14 6 -11 35.67 0.80
14 6 -10 8.86 0.65
14 6 -10 7.46 0.60
14 6 -9 14.52 0.80
14 6 -8 19.97 0.93
14 6 -7 67.67 1.55
14 6 -7 71.22 1.56
14 6 -7 73.02 1.61
14 6 -7 73.22 1.53
14 6 -6 62.27 1.52
14 6 -6 64.08 1.53
14 -6 -6 62.23 1.45
14 -6 -5 160.85 2.86
14 6 -5 169.58 2.73
14 6 -5 156.36 2.68
14 6 -5 162.66 2.90
14 6 -5 172.37 2.82
14 6 -4 33.91 0.96
14 -6 -4 30.37 0.95
14 -6 -4 32.00 1.07
14 6 -3 17.93 0.74
14 -6 -3 15.37 0.77
14 -6 -2 114.75 1.97
14 6 -2 109.04 1.86
14 6 -2 111.76 2.04
14 -6 -2 110.91 2.03
14 6 -1 19.05 0.59
14 -6 -1 18.34 0.62
14 -6 -1 19.99 0.66
14 7 -10 21.27 0.61
14 7 -9 110.61 1.91
14 7 -9 113.55 1.96
14 7 -8 21.92 0.73
14 7 -8 26.67 0.83
14 7 -7 8.97 0.67
14 7 -7 10.55 0.69
14 7 -6 7.88 0.69
14 7 -6 7.28 0.67
14 7 -5 51.20 1.24
14 7 -4 41.57 0.92
14 -7 -4 36.57 0.92
14 -7 -3 66.45 1.33
14 7 -3 65.52 1.34
14 -7 -2 2.31 0.39
14 -7 -2 2.71 0.42
14 8 -8 26.46 0.65
14 8 -7 3.50 0.43
14 8 -6 6.09 0.51
14 8 -4 41.89 0.92
15 0 -12 46.49 0.96
15 0 -11 0.06 0.50
15 0 -10 28.48 1.08
15 0 -10 29.19 0.98
15 0 -9 0.47 0.83
15 0 -9 0.34 0.70
15 0 -9 0.22 0.79
15 0 -8 46.89 1.43
15 0 -8 47.97 1.31
15 0 -8 47.61 1.43
15 0 -7 -0.29 0.68
15 0 -7 0.77 0.91
15 0 -6 326.71 5.43
15 0 -6 345.20 5.32
15 0 -6 335.63 5.44
15 0 -5 0.17 0.91
15 0 -5 -0.42 0.78
15 0 -5 0.49 0.89
15 0 -4 7.86 0.82
15 0 -4 7.31 0.92
15 0 -3 0.38 0.67
15 0 -3 0.22 0.74
15 0 -2 6.46 0.62
15 0 -2 6.19 0.62
15 0 -1 0.17 0.38
15 0 -1 0.26 0.46
15 -1 -12 3.65 0.41
15 -1 -12 3.01 0.44
15 1 -12 2.97 0.48
15 -1 -11 33.22 0.97
15 1 -11 33.94 1.00
15 1 -11 34.01 0.85
15 -1 -11 35.21 0.92
15 1 -11 32.07 0.89
15 1 -10 43.50 1.10
15 -1 -10 45.83 1.15
15 1 -10 43.05 1.23
15 1 -9 83.34 1.83
15 1 -9 83.26 1.70
15 -1 -9 83.34 1.73
15 -1 -9 82.28 1.75
15 1 -8 48.96 1.43
15 1 -8 50.90 1.23
15 1 -8 52.77 1.32
15 -1 -8 52.66 1.36
15 -1 -8 50.76 1.42
15 -1 -7 5.76 0.97
15 1 -7 5.66 0.95
15 1 -7 6.66 0.76
15 -1 -7 6.57 0.73
15 -1 -7 6.05 0.97
15 1 -7 6.46 0.94
15 -1 -6 35.74 1.32
15 1 -6 35.40 1.29
15 1 -6 38.79 1.17
15 -1 -6 37.66 1.16
15 1 -6 38.02 1.31
15 -1 -5 12.40 1.02
15 1 -5 10.44 0.96
15 -1 -5 11.44 0.84
15 -1 -5 11.06 1.00
15 1 -5 10.90 0.97
15 1 -4 6.86 0.80
15 1 -4 7.29 0.86
15 -1 -4 6.31 0.92
15 -1 -3 28.04 0.98
15 1 -3 28.40 0.95
15 -1 -3 23.83 1.03
15 1 -3 23.92 0.95
15 -1 -3 26.10 0.90
15 -1 -2 10.33 0.67
15 1 -2 11.30 0.66
15 -1 -2 9.34 0.67
15 -1 -1 4.79 0.44
15 1 -1 4.61 0.40
15 -1 -1 5.27 0.50
15 1 -1 4.57 0.47
15 2 -12 300.86 4.62
15 -2 -12 312.42 4.59
15 -2 -11 117.27 2.05
15 2 -11 117.47 2.09
15 -2 -10 13.10 0.80
15 2 -10 13.25 0.80
15 2 -10 13.06 0.61
15 -2 -9 0.92 0.78
15 2 -9 0.36 0.75
15 -2 -9 1.09 0.65
15 2 -8 16.72 0.96
15 -2 -8 16.51 1.00
15 -2 -8 16.39 0.96
15 2 -8 17.88 0.77
15 2 -7 85.68 1.91
15 -2 -7 87.20 1.94
15 -2 -7 91.15 1.76
15 2 -6 113.81 2.28
15 -2 -6 116.67 2.34
15 2 -6 119.23 2.32
15 2 -6 123.45 2.25
15 -2 -6 116.02 2.20
15 2 -5 0.57 0.62
15 2 -5 0.28 0.76
15 2 -5 1.21 0.82
15 -2 -5 1.03 0.74
15 2 -4 21.28 0.86
15 2 -4 21.21 0.91
15 -2 -4 18.98 1.01
15 -2 -4 18.43 0.86
15 2 -3 15.02 0.76
15 -2 -3 15.63 0.81
15 2 -3 13.04 0.75
15 -2 -3 14.38 0.76
15 -2 -2 20.20 0.75
15 2 -2 19.16 0.71
15 -2 -2 20.19 0.76
15 -2 -1 15.68 0.61
15 -3 -11 19.12 0.63
15 3 -11 16.94 0.64
15 -3 -10 0.14 0.53
15 -3 -10 0.27 0.55
15 3 -10 0.29 0.54
15 3 -9 32.15 1.03
15 -3 -9 34.59 1.07
15 -3 -9 34.96 0.99
15 3 -9 33.68 1.10
15 3 -8 7.10 0.65
15 -3 -8 7.35 0.71
15 3 -8 6.85 0.76
15 -3 -8 6.65 0.82
15 -3 -8 6.28 0.71
15 3 -8 7.13 0.69
15 -3 -7 21.74 1.04
15 3 -7 21.16 0.93
15 -3 -7 22.65 1.00
15 -3 -6 0.53 0.82
15 3 -6 0.67 0.65
15 -3 -6 0.46 0.81
15 3 -6 -0.39 0.78
15 -3 -6 0.19 0.63
15 3 -5 70.09 1.44
15 3 -5 68.33 1.53
15 -3 -5 70.58 1.64
15 3 -5 71.87 1.54
15 3 -5 67.93 1.52
15 -3 -5 70.18 1.53
15 3 -4 15.56 0.74
15 3 -4 12.39 0.76
15 3 -4 16.02 0.80
15 -3 -4 12.60 0.77
15 3 -3 26.64 0.82
15 -3 -3 25.65 0.87
15 -3 -3 25.15 0.84
15 3 -2 24.24 0.73
15 3 -2 23.02 0.67
15 -3 -2 22.72 0.78
15 -4 -10 12.17 0.54
15 4 -10 11.47 0.67
15 -4 -9 34.96 0.90
15 4 -9 36.09 1.02
15 4 -9 35.90 0.92
15 -4 -8 76.16 1.57
15 4 -8 70.52 1.42
15 -4 -7 70.26 1.47
15 -4 -7 70.17 1.42
15 -4 -6 201.00 3.31
15 4 -6 202.17 3.28
15 -4 -6 194.96 3.20
15 4 -5 193.40 3.18
15 4 -5 204.74 3.17
15 -4 -5 202.65 3.23
15 4 -5 193.17 3.24
15 -4 -5 194.68 3.20
15 4 -4 5.51 0.48
15 4 -4 9.04 0.57
15 4 -4 6.63 0.69
15 4 -4 8.13 0.64
15 -4 -4 7.71 0.64
15 -4 -4 6.66 0.63
15 4 -3 6.74 0.54
15 4 -3 6.41 0.52
15 -4 -3 5.05 0.58
15 4 -2 6.13 0.43
15 5 -9 60.97 1.19
15 5 -8 9.84 0.60
15 5 -7 5.53 0.60
15 5 -6 98.12 1.72
15 5 -5 26.54 0.88
15 -5 -5 29.29 0.82
15 5 -4 41.14 0.85
15 5 -4 38.51 0.90
15 5 -3 45.82 0.89
15 5 -3 42.86 0.85
15 6 -6 65.78 1.24
15 6 -5 65.42 1.25
16 0 -10 40.49 0.92
16 0 -9 -0.17 0.47
16 0 -9 -0.16 0.49
16 0 -8 38.33 0.99
16 0 -8 36.90 0.99
16 0 -7 0.33 0.42
16 0 -7 -0.31 0.60
16 0 -6 464.52 6.87
16 0 -6 459.76 6.94
16 0 -5 0.12 0.52
16 0 -4 5.62 0.45
16 1 -10 10.24 0.49
16 1 -9 46.33 1.02
16 1 -9 46.53 1.02
16 -1 -8 0.63 0.51
16 -1 -8 0.20 0.56
16 1 -8 0.20 0.51
16 1 -7 9.37 0.50
16 1 -7 10.24 0.66
16 -1 -7 8.47 0.68
16 1 -7 9.17 0.62
16 -1 -6 1.53 0.47
16 1 -6 1.73 0.47
16 -1 -6 0.85 0.59
16 1 -6 1.18 0.57
16 -1 -5 51.03 1.17
16 1 -5 49.90 1.12
16 1 -4 21.16 0.63
16 -2 -9 32.32 0.79
16 2 -9 28.71 0.73
16 -2 -8 10.11 0.54
16 2 -8 13.01 0.63
16 -2 -8 12.75 0.63
16 2 -8 10.34 0.53
16 2 -7 66.80 1.22
16 2 -7 70.58 1.34
16 -2 -6 65.13 1.28
16 2 -6 70.88 1.36
16 -2 -5 4.96 0.44
16 2 -5 4.00 0.42
16 2 -4 19.76 0.56
16 3 -9 8.23 0.44
16 3 -8 2.35 0.42
16 3 -7 25.96 0.64
16 3 -7 24.30 0.69
16 3 -6 19.36 0.58
16 3 -5 7.20 0.41
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 5452
_shelx_res_file
;
TITL P21c_a.res in P2(1)/c
ck791b.res
created by SHELXL-2016/6 at 10:13:59 on 22-Jul-2021
REM Old TITL P21c in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.108, Rweak 0.010, Alpha 0.039, Orientation as input
REM Formula found by SHELXT: C42 N24 S2 Co
CELL 1.54178 13.0008 12.5903 12.9988 90 114.899 90
ZERR 2 0.0002 0.0002 0.0002 0 0.002 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Co N O S
UNIT 60 116 2 40 4 4
EQIV $1 1-X,1-Y,1-Z
EQIV $2 +X,1.5-Y,-0.5+Z
EQIV $3 1-X,0.5+Y,1.5-Z
EQIV $4 1-X,1-Y,2-Z
EQIV $5 -X,1-Y,1-Z
EQIV $6 -1+X,1.5-Y,-0.5+Z
L.S. 10
PLAN 1
CONF
HTAB O1 N21
HTAB O1 N22_$2
HTAB C12 O1
HTAB C13 S1_$2
HTAB C13 N24_$3
HTAB C16 O1_$1
HTAB C16 N1
HTAB C21 S1
HTAB C23 S1_$4
HTAB C26 N31_$1
HTAB C32 S1_$5
HTAB C32 N23_$6
HTAB C32 N14_$5
BOND $H
HTAB
LIST 6
MORE -1
fmap 2
acta
REM
REM
REM
WGHT 0.042700 0.575900
FVAR 0.46484
CO1 3 0.500000 0.500000 0.500000 10.50000 0.01283 0.01259 =
0.01083 -0.00092 0.00635 -0.00162
N1 4 0.494339 0.462849 0.653005 11.00000 0.01713 0.01610 =
0.01389 0.00018 0.00767 -0.00034
C1 1 0.468230 0.462500 0.728481 11.00000 0.01307 0.01203 =
0.01478 -0.00025 0.00518 -0.00036
S1 6 0.430525 0.463821 0.833654 11.00000 0.02595 0.02425 =
0.01980 -0.00011 0.01660 0.00071
O1 5 0.623446 0.612317 0.581786 11.00000 0.01761 0.01559 =
0.01237 -0.00182 0.00745 -0.00338
H1A 2 0.644069 0.626485 0.654311 11.00000 0.03441
H1B 2 0.641622 0.667684 0.550893 11.00000 0.04618
N11 4 0.362950 0.626924 0.474567 11.00000 0.01506 0.01257 =
0.01361 -0.00036 0.00719 -0.00111
N12 4 0.311369 0.786128 0.553399 11.00000 0.01888 0.01535 =
0.02065 -0.00238 0.00991 0.00127
N13 4 0.235945 0.762822 0.347753 11.00000 0.02287 0.01466 =
0.01991 0.00224 0.00988 0.00355
C11 1 0.326516 0.685710 0.365098 11.00000 0.02255 0.01587 =
0.01642 0.00215 0.01045 0.00253
AFIX 23
H11A 2 0.391355 0.722732 0.363717 11.00000 -1.20000
H11B 2 0.300127 0.635132 0.303039 11.00000 -1.20000
AFIX 0
C12 1 0.400352 0.708802 0.567059 11.00000 0.01638 0.01453 =
0.01778 -0.00404 0.00706 0.00021
AFIX 23
H12A 2 0.423172 0.673366 0.639612 11.00000 -1.20000
H12B 2 0.465940 0.746048 0.567719 11.00000 -1.20000
AFIX 0
C13 1 0.278029 0.838832 0.443176 11.00000 0.02315 0.01249 =
0.02446 0.00038 0.01196 0.00083
AFIX 23
H13A 2 0.342809 0.876660 0.442661 11.00000 -1.20000
H13B 2 0.219187 0.890515 0.432994 11.00000 -1.20000
AFIX 0
C14 1 0.212573 0.729119 0.552363 11.00000 0.02085 0.01972 =
0.02196 -0.00076 0.01325 0.00263
AFIX 23
H14A 2 0.153212 0.779834 0.543355 11.00000 -1.20000
H14B 2 0.233623 0.693517 0.624588 11.00000 -1.20000
AFIX 0
C15 1 0.138743 0.705976 0.351861 11.00000 0.01861 0.01746 =
0.01969 0.00118 0.00515 0.00230
AFIX 23
H15A 2 0.110306 0.654944 0.290289 11.00000 -1.20000
H15B 2 0.078532 0.756406 0.340611 11.00000 -1.20000
AFIX 0
C16 1 0.259851 0.574944 0.474932 11.00000 0.01399 0.01332 =
0.02014 0.00080 0.00781 0.00018
AFIX 23
H16A 2 0.231942 0.522809 0.414419 11.00000 -1.20000
H16B 2 0.280830 0.537541 0.546167 11.00000 -1.20000
AFIX 0
N14 4 0.168331 0.649941 0.460195 11.00000 0.01572 0.01563 =
0.02156 0.00128 0.00880 0.00244
N21 4 0.707555 0.649187 0.809570 11.00000 0.01863 0.01347 =
0.01419 -0.00031 0.00797 0.00014
N22 4 0.711172 0.726078 0.984131 11.00000 0.02186 0.01509 =
0.01703 -0.00110 0.01191 -0.00114
N23 4 0.875969 0.746341 0.939408 11.00000 0.02020 0.01776 =
0.01948 -0.00244 0.01069 -0.00413
N24 4 0.830660 0.571926 0.993090 11.00000 0.01739 0.01732 =
0.01532 0.00091 0.00742 -0.00006
C21 1 0.640557 0.700372 0.863739 11.00000 0.01720 0.01597 =
0.01775 0.00024 0.00842 0.00151
AFIX 23
H21A 2 0.579657 0.653203 0.858804 11.00000 -1.20000
H21B 2 0.606714 0.765088 0.823090 11.00000 -1.20000
AFIX 0
C22 1 0.758199 0.550517 0.873191 11.00000 0.01939 0.01294 =
0.01590 -0.00110 0.00795 -0.00011
AFIX 23
H22A 2 0.697996 0.502245 0.867830 11.00000 -1.20000
H22B 2 0.802836 0.516073 0.838924 11.00000 -1.20000
AFIX 0
C23 1 0.761427 0.625202 1.042529 11.00000 0.02402 0.01895 =
0.01586 0.00167 0.01199 0.00059
AFIX 23
H23A 2 0.808248 0.639798 1.121947 11.00000 -1.20000
H23B 2 0.700979 0.577825 1.038421 11.00000 -1.20000
AFIX 0
C24 1 0.805420 0.795068 0.989766 11.00000 0.02517 0.01594 =
0.02033 -0.00589 0.01235 -0.00510
AFIX 23
H24A 2 0.774373 0.861136 0.950611 11.00000 -1.20000
H24B 2 0.852716 0.811921 1.068513 11.00000 -1.20000
AFIX 0
C25 1 0.921005 0.645220 0.998817 11.00000 0.01616 0.02346 =
0.01894 -0.00071 0.00674 -0.00171
AFIX 23
H25A 2 0.966605 0.611322 0.965300 11.00000 -1.20000
H25B 2 0.969896 0.659937 1.077698 11.00000 -1.20000
AFIX 0
C26 1 0.801314 0.721595 0.820688 11.00000 0.02470 0.01709 =
0.01667 -0.00004 0.01303 -0.00224
AFIX 23
H26A 2 0.845870 0.689137 0.785169 11.00000 -1.20000
H26B 2 0.769710 0.787150 0.780642 11.00000 -1.20000
AFIX 0
N31 4 0.025316 0.446579 0.249059 11.00000 0.02416 0.03413 =
0.03113 -0.00952 0.01192 -0.00047
C31 1 -0.030613 0.468417 0.293618 11.00000 0.01802 0.01637 =
0.02164 -0.00094 0.00511 0.00053
C32 1 -0.101367 0.498341 0.350860 11.00000 0.02262 0.02623 =
0.02667 0.00106 0.01314 0.00142
AFIX 137
H32A 2 -0.179624 0.497188 0.297589 11.00000 -1.50000
H32B 2 -0.081381 0.568548 0.381669 11.00000 -1.50000
H32C 2 -0.089767 0.449026 0.411080 11.00000 -1.50000
AFIX 0
HKLF 4
REM P21c_a.res in P2(1)/c
REM R1 = 0.0247 for 3972 Fo > 4sig(Fo) and 0.0253 for all 4088 data
REM 259 parameters refined using 0 restraints
END
WGHT 0.0427 0.5759
REM Instructions for potential hydrogen bonds
HTAB O1 N21
HTAB O1 N22_$2
HTAB C12 O1
HTAB C13 S1_$2
HTAB C13 N24_$3
HTAB C16 O1_$1
HTAB C16 N1
HTAB C21 S1
HTAB C23 S1_$4
HTAB C26 N31_$1
HTAB C32 S1_$5
HTAB C32 N23_$6
HTAB C32 N14_$5
REM Highest difference peak 0.201, deepest hole -0.390, 1-sigma level 0.052
Q1 1 0.1575 0.6744 0.4087 11.00000 0.05 0.20
;
_shelx_res_checksum 3794
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
Co Co1 0.500000 0.500000 0.500000 0.01162(8) Uani d 1 . .
N N1 0.49434(8) 0.46285(8) 0.65301(8) 0.01532(19) Uani d 1 . .
C C1 0.46823(9) 0.46250(9) 0.72848(10) 0.0135(2) Uani d 1 . .
S S1 0.43052(3) 0.46382(2) 0.83365(3) 0.02096(8) Uani d 1 . .
O O1 0.62345(7) 0.61232(7) 0.58179(7) 0.01480(16) Uani d 1 . .
H H1A 0.6441(16) 0.6265(15) 0.6543(17) 0.034(5) Uiso d 1 . .
H H1B 0.6416(17) 0.6677(18) 0.5509(18) 0.046(6) Uiso d 1 . .
N N11 0.36295(8) 0.62692(8) 0.47457(8) 0.01335(19) Uani d 1 . .
N N12 0.31137(9) 0.78613(8) 0.55340(9) 0.0178(2) Uani d 1 . .
N N13 0.23595(9) 0.76282(8) 0.34775(9) 0.0188(2) Uani d 1 . .
C C11 0.32652(10) 0.68571(9) 0.36510(10) 0.0175(2) Uani d 1 . .
H H11A 0.391355 0.722732 0.363717 0.021 Uiso calc 1 . .
H H11B 0.300127 0.635132 0.303039 0.021 Uiso calc 1 . .
C C12 0.40035(10) 0.70880(9) 0.56706(10) 0.0163(2) Uani d 1 . .
H H12A 0.423172 0.673366 0.639612 0.020 Uiso calc 1 . .
H H12B 0.465940 0.746048 0.567719 0.020 Uiso calc 1 . .
C C13 0.27803(11) 0.83883(9) 0.44318(11) 0.0194(2) Uani d 1 . .
H H13A 0.342809 0.876660 0.442661 0.023 Uiso calc 1 . .
H H13B 0.219187 0.890515 0.432994 0.023 Uiso calc 1 . .
C C14 0.21257(10) 0.72912(10) 0.55236(11) 0.0194(2) Uani d 1 . .
H H14A 0.153212 0.779834 0.543355 0.023 Uiso calc 1 . .
H H14B 0.233623 0.693517 0.624588 0.023 Uiso calc 1 . .
C C15 0.13874(10) 0.70598(10) 0.35186(10) 0.0196(2) Uani d 1 . .
H H15A 0.110306 0.654944 0.290289 0.023 Uiso calc 1 . .
H H15B 0.078532 0.756406 0.340611 0.023 Uiso calc 1 . .
C C16 0.25985(9) 0.57494(9) 0.47493(10) 0.0156(2) Uani d 1 . .
H H16A 0.231942 0.522809 0.414419 0.019 Uiso calc 1 . .
H H16B 0.280830 0.537541 0.546167 0.019 Uiso calc 1 . .
N N14 0.16833(8) 0.64994(8) 0.46020(9) 0.0173(2) Uani d 1 . .
N N21 0.70755(8) 0.64919(8) 0.80957(8) 0.01507(19) Uani d 1 . .
N N22 0.71117(9) 0.72608(8) 0.98413(9) 0.0167(2) Uani d 1 . .
N N23 0.87597(9) 0.74634(8) 0.93941(9) 0.0184(2) Uani d 1 . .
N N24 0.83066(8) 0.57193(8) 0.99309(8) 0.0165(2) Uani d 1 . .
C C21 0.64056(10) 0.70037(9) 0.86374(10) 0.0166(2) Uani d 1 . .
H H21A 0.579657 0.653203 0.858804 0.020 Uiso calc 1 . .
H H21B 0.606714 0.765088 0.823090 0.020 Uiso calc 1 . .
C C22 0.75820(10) 0.55052(9) 0.87319(10) 0.0159(2) Uani d 1 . .
H H22A 0.697996 0.502245 0.867830 0.019 Uiso calc 1 . .
H H22B 0.802836 0.516073 0.838924 0.019 Uiso calc 1 . .
C C23 0.76143(11) 0.62520(10) 1.04253(10) 0.0184(2) Uani d 1 . .
H H23A 0.808248 0.639798 1.121947 0.022 Uiso calc 1 . .
H H23B 0.700979 0.577825 1.038421 0.022 Uiso calc 1 . .
C C24 0.80542(11) 0.79507(10) 0.98977(11) 0.0195(2) Uani d 1 . .
H H24A 0.774373 0.861136 0.950611 0.023 Uiso calc 1 . .
H H24B 0.852716 0.811921 1.068513 0.023 Uiso calc 1 . .
C C25 0.92101(10) 0.64522(10) 0.99882(10) 0.0197(2) Uani d 1 . .
H H25A 0.966605 0.611322 0.965300 0.024 Uiso calc 1 . .
H H25B 0.969896 0.659937 1.077698 0.024 Uiso calc 1 . .
C C26 0.80131(10) 0.72159(10) 0.82069(10) 0.0180(2) Uani d 1 . .
H H26A 0.845870 0.689137 0.785169 0.022 Uiso calc 1 . .
H H26B 0.769710 0.787150 0.780642 0.022 Uiso calc 1 . .
N N31 0.02532(10) 0.44658(10) 0.24906(11) 0.0297(3) Uani d 1 . .
C C31 -0.03061(10) 0.46842(10) 0.29362(11) 0.0198(2) Uani d 1 . .
C C32 -0.10137(13) 0.49834(10) 0.35086(13) 0.0242(3) Uani d 1 . .
H H32A -0.179624 0.497188 0.297589 0.036 Uiso calc 1 . .
H H32B -0.081381 0.568548 0.381669 0.036 Uiso calc 1 . .
H H32C -0.089767 0.449026 0.411080 0.036 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 0.01283(13) 0.01259(14) 0.01083(13) -0.00162(9) 0.00635(10) -0.00092(9)
N1 0.0171(5) 0.0161(5) 0.0139(5) -0.0003(4) 0.0077(4) 0.0002(4)
C1 0.0131(5) 0.0120(5) 0.0148(5) -0.0004(4) 0.0052(4) -0.0002(4)
S1 0.02595(16) 0.02425(17) 0.01980(15) 0.00071(11) 0.01660(12) -0.00011(11)
O1 0.0176(4) 0.0156(4) 0.0124(4) -0.0034(3) 0.0074(3) -0.0018(3)
N11 0.0151(4) 0.0126(4) 0.0136(4) -0.0011(3) 0.0072(4) -0.0004(4)
N12 0.0189(5) 0.0153(5) 0.0207(5) 0.0013(4) 0.0099(4) -0.0024(4)
N13 0.0229(5) 0.0147(5) 0.0199(5) 0.0035(4) 0.0099(4) 0.0022(4)
C11 0.0226(6) 0.0159(5) 0.0164(5) 0.0025(4) 0.0104(5) 0.0022(4)
C12 0.0164(5) 0.0145(5) 0.0178(5) 0.0002(4) 0.0071(4) -0.0040(4)
C13 0.0232(6) 0.0125(5) 0.0245(6) 0.0008(4) 0.0120(5) 0.0004(4)
C14 0.0208(6) 0.0197(6) 0.0220(6) 0.0026(5) 0.0133(5) -0.0008(5)
C15 0.0186(5) 0.0175(6) 0.0197(6) 0.0023(4) 0.0051(5) 0.0012(4)
C16 0.0140(5) 0.0133(5) 0.0201(5) 0.0002(4) 0.0078(4) 0.0008(4)
N14 0.0157(5) 0.0156(5) 0.0216(5) 0.0024(4) 0.0088(4) 0.0013(4)
N21 0.0186(5) 0.0135(4) 0.0142(4) 0.0001(4) 0.0080(4) -0.0003(4)
N22 0.0219(5) 0.0151(5) 0.0170(5) -0.0011(4) 0.0119(4) -0.0011(4)
N23 0.0202(5) 0.0178(5) 0.0195(5) -0.0041(4) 0.0107(4) -0.0024(4)
N24 0.0174(5) 0.0173(5) 0.0153(5) -0.0001(4) 0.0074(4) 0.0009(4)
C21 0.0172(5) 0.0160(5) 0.0178(6) 0.0015(4) 0.0084(4) 0.0002(4)
C22 0.0194(5) 0.0129(5) 0.0159(5) -0.0001(4) 0.0079(4) -0.0011(4)
C23 0.0240(6) 0.0190(6) 0.0159(5) 0.0006(5) 0.0120(5) 0.0017(4)
C24 0.0252(6) 0.0159(5) 0.0203(6) -0.0051(5) 0.0124(5) -0.0059(4)
C25 0.0162(5) 0.0235(6) 0.0189(6) -0.0017(5) 0.0067(4) -0.0007(5)
C26 0.0247(6) 0.0171(5) 0.0167(6) -0.0022(4) 0.0130(5) 0.0000(4)
N31 0.0242(6) 0.0341(6) 0.0311(6) -0.0005(5) 0.0119(5) -0.0095(5)
C31 0.0180(6) 0.0164(6) 0.0216(6) 0.0005(5) 0.0051(5) -0.0009(5)
C32 0.0226(7) 0.0262(7) 0.0267(7) 0.0014(5) 0.0131(6) 0.0011(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
N1 Co1 N1 3_666 . 180.0 n
N1 Co1 N11 . 3_666 92.49(4) n
N1 Co1 N11 3_666 3_666 87.51(4) n
N1 Co1 N11 . . 87.51(4) n
N1 Co1 N11 3_666 . 92.49(4) n
O1 Co1 N1 . 3_666 90.32(4) n
O1 Co1 N1 3_666 3_666 89.68(4) n
O1 Co1 N1 . . 89.68(4) n
O1 Co1 N1 3_666 . 90.32(4) n
O1 Co1 O1 3_666 . 180.0 n
O1 Co1 N11 . . 89.16(3) n
O1 Co1 N11 3_666 . 90.84(3) n
O1 Co1 N11 . 3_666 90.84(3) n
O1 Co1 N11 3_666 3_666 89.16(3) n
N11 Co1 N11 3_666 . 180.0 n
C1 N1 Co1 . . 161.53(9) y
N1 C1 S1 . . 179.08(11) ?
Co1 O1 H1A . . 120.6(12) ?
Co1 O1 H1B . . 127.1(14) ?
H1A O1 H1B . . 107.8(18) ?
C11 N11 Co1 . . 113.28(7) ?
C11 N11 C12 . . 106.78(9) ?
C11 N11 C16 . . 107.17(9) ?
C12 N11 Co1 . . 112.96(7) ?
C16 N11 Co1 . . 109.60(7) ?
C16 N11 C12 . . 106.68(8) ?
C12 N12 C13 . . 108.19(9) ?
C12 N12 C14 . . 108.65(9) ?
C14 N12 C13 . . 108.33(10) ?
C11 N13 C13 . . 108.05(9) ?
C11 N13 C15 . . 108.54(9) ?
C15 N13 C13 . . 107.73(9) ?
N11 C11 H11A . . 109.0 ?
N11 C11 H11B . . 109.0 ?
N13 C11 N11 . . 112.72(9) ?
N13 C11 H11A . . 109.0 ?
N13 C11 H11B . . 109.0 ?
H11A C11 H11B . . 107.8 ?
N11 C12 H12A . . 109.0 ?
N11 C12 H12B . . 109.0 ?
N12 C12 N11 . . 112.74(9) ?
N12 C12 H12A . . 109.0 ?
N12 C12 H12B . . 109.0 ?
H12A C12 H12B . . 107.8 ?
N12 C13 N13 . . 112.28(10) ?
N12 C13 H13A . . 109.1 ?
N12 C13 H13B . . 109.1 ?
N13 C13 H13A . . 109.1 ?
N13 C13 H13B . . 109.1 ?
H13A C13 H13B . . 107.9 ?
N12 C14 H14A . . 109.2 ?
N12 C14 H14B . . 109.2 ?
N12 C14 N14 . . 112.24(9) ?
H14A C14 H14B . . 107.9 ?
N14 C14 H14A . . 109.2 ?
N14 C14 H14B . . 109.2 ?
N13 C15 H15A . . 109.1 ?
N13 C15 H15B . . 109.1 ?
N13 C15 N14 . . 112.61(10) ?
H15A C15 H15B . . 107.8 ?
N14 C15 H15A . . 109.1 ?
N14 C15 H15B . . 109.1 ?
N11 C16 H16A . . 108.9 ?
N11 C16 H16B . . 108.9 ?
H16A C16 H16B . . 107.7 ?
N14 C16 N11 . . 113.40(9) ?
N14 C16 H16A . . 108.9 ?
N14 C16 H16B . . 108.9 ?
C15 N14 C14 . . 107.93(9) ?
C16 N14 C14 . . 108.13(9) ?
C16 N14 C15 . . 107.69(9) ?
C21 N21 C22 . . 108.15(9) ?
C21 N21 C26 . . 108.13(9) ?
C26 N21 C22 . . 107.90(9) ?
C21 N22 C23 . . 107.32(9) ?
C24 N22 C21 . . 108.26(9) ?
C24 N22 C23 . . 107.49(9) ?
C24 N23 C25 . . 108.18(9) ?
C24 N23 C26 . . 107.26(9) ?
C26 N23 C25 . . 107.92(9) ?
C22 N24 C23 . . 108.11(9) ?
C22 N24 C25 . . 108.12(9) ?
C23 N24 C25 . . 108.33(9) ?
N21 C21 N22 . . 111.82(9) ?
N21 C21 H21A . . 109.3 ?
N21 C21 H21B . . 109.3 ?
N22 C21 H21A . . 109.3 ?
N22 C21 H21B . . 109.3 ?
H21A C21 H21B . . 107.9 ?
N21 C22 H22A . . 109.2 ?
N21 C22 H22B . . 109.2 ?
N24 C22 N21 . . 111.96(9) ?
N24 C22 H22A . . 109.2 ?
N24 C22 H22B . . 109.2 ?
H22A C22 H22B . . 107.9 ?
N22 C23 H23A . . 109.1 ?
N22 C23 H23B . . 109.1 ?
N24 C23 N22 . . 112.71(9) ?
N24 C23 H23A . . 109.1 ?
N24 C23 H23B . . 109.1 ?
H23A C23 H23B . . 107.8 ?
N22 C24 H24A . . 108.9 ?
N22 C24 H24B . . 108.9 ?
N23 C24 N22 . . 113.15(9) ?
N23 C24 H24A . . 108.9 ?
N23 C24 H24B . . 108.9 ?
H24A C24 H24B . . 107.8 ?
N23 C25 H25A . . 109.1 ?
N23 C25 H25B . . 109.1 ?
N24 C25 N23 . . 112.47(10) ?
N24 C25 H25A . . 109.1 ?
N24 C25 H25B . . 109.1 ?
H25A C25 H25B . . 107.8 ?
N21 C26 H26A . . 109.1 ?
N21 C26 H26B . . 109.1 ?
N23 C26 N21 . . 112.70(9) ?
N23 C26 H26A . . 109.1 ?
N23 C26 H26B . . 109.1 ?
H26A C26 H26B . . 107.8 ?
N31 C31 C32 . . 178.95(14) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32B . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 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 3_666 2.0744(10) n
Co1 N1 . 2.0744(10) y
Co1 O1 3_666 2.0661(8) n
Co1 O1 . 2.0661(8) y
Co1 N11 . 2.3112(9) y
Co1 N11 3_666 2.3112(9) n
N1 C1 . 1.1654(16) ?
C1 S1 . 1.6352(12) ?
O1 H1A . 0.88(2) ?
O1 H1B . 0.88(2) ?
N11 C11 . 1.4931(14) ?
N11 C12 . 1.5008(14) ?
N11 C16 . 1.4934(14) ?
N12 C12 . 1.4645(14) ?
N12 C13 . 1.4690(16) ?
N12 C14 . 1.4665(15) ?
N13 C11 . 1.4685(15) ?
N13 C13 . 1.4773(16) ?
N13 C15 . 1.4727(16) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C14 N14 . 1.4764(16) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C15 N14 . 1.4740(15) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C16 N14 . 1.4670(14) ?
N21 C21 . 1.4786(14) ?
N21 C22 . 1.4840(14) ?
N21 C26 . 1.4797(15) ?
N22 C21 . 1.4788(15) ?
N22 C23 . 1.4827(15) ?
N22 C24 . 1.4784(15) ?
N23 C24 . 1.4669(15) ?
N23 C25 . 1.4763(16) ?
N23 C26 . 1.4695(15) ?
N24 C22 . 1.4673(15) ?
N24 C23 . 1.4697(15) ?
N24 C25 . 1.4707(15) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
N31 C31 . 1.1377(18) ?
C31 C32 . 1.4554(18) ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A N21 . 0.88(2) 1.85(2) 2.7298(13) 171.8(18)
O1 H1B N22 4_575 0.88(2) 2.01(2) 2.8759(13) 167.7(19)
C12 H12B O1 . 0.97 2.60 3.0752(14) 111
C13 H13A S1 4_575 0.97 2.95 3.8089(12) 148
C13 H13B N24 2_656 0.97 2.66 3.5045(16) 146
C16 H16A O1 3_666 0.97 2.52 3.0571(14) 115
C16 H16B N1 . 0.97 2.70 3.2713(15) 118
C21 H21A S1 . 0.97 3.00 3.9471(12) 165
C23 H23B S1 3_667 0.97 2.89 3.6683(12) 138
C26 H26A N31 3_666 0.97 2.56 3.4794(17) 158
C32 H32A S1 3_566 0.96 3.02 3.9560(15) 166
C32 H32B N23 4_475 0.96 2.58 3.4685(16) 154
C32 H32C N14 3_566 0.96 2.61 3.4750(17) 149
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Co1 N11 C11 N13 . . . . 177.50(7) ?
Co1 N11 C12 N12 . . . . -177.30(7) ?
Co1 N11 C16 N14 . . . . 179.51(7) ?
N11 C16 N14 C14 . . . . -58.13(12) ?
N11 C16 N14 C15 . . . . 58.26(12) ?
N12 C14 N14 C15 . . . . -58.00(12) ?
N12 C14 N14 C16 . . . . 58.24(12) ?
N13 C15 N14 C14 . . . . 58.10(12) ?
N13 C15 N14 C16 . . . . -58.43(12) ?
C11 N11 C12 N12 . . . . 57.52(12) ?
C11 N11 C16 N14 . . . . -57.18(12) ?
C11 N13 C13 N12 . . . . -58.92(12) ?
C11 N13 C15 N14 . . . . 58.66(12) ?
C12 N11 C11 N13 . . . . -57.52(12) ?
C12 N11 C16 N14 . . . . 56.90(12) ?
C12 N12 C13 N13 . . . . 58.99(12) ?
C12 N12 C14 N14 . . . . -58.86(12) ?
C13 N12 C12 N11 . . . . -58.73(12) ?
C13 N12 C14 N14 . . . . 58.46(12) ?
C13 N13 C11 N11 . . . . 58.71(12) ?
C13 N13 C15 N14 . . . . -58.10(12) ?
C14 N12 C12 N11 . . . . 58.67(12) ?
C14 N12 C13 N13 . . . . -58.62(12) ?
C15 N13 C11 N11 . . . . -57.84(12) ?
C15 N13 C13 N12 . . . . 58.16(12) ?
C16 N11 C11 N13 . . . . 56.49(12) ?
C16 N11 C12 N12 . . . . -56.82(12) ?
C21 N21 C22 N24 . . . . -58.62(12) ?
C21 N21 C26 N23 . . . . 59.00(12) ?
C21 N22 C23 N24 . . . . 58.82(12) ?
C21 N22 C24 N23 . . . . -58.16(13) ?
C22 N21 C21 N22 . . . . 58.99(12) ?
C22 N21 C26 N23 . . . . -57.76(12) ?
C22 N24 C23 N22 . . . . -58.82(12) ?
C22 N24 C25 N23 . . . . 59.03(12) ?
C23 N22 C21 N21 . . . . -58.65(12) ?
C23 N22 C24 N23 . . . . 57.48(12) ?
C23 N24 C22 N21 . . . . 58.22(12) ?
C23 N24 C25 N23 . . . . -57.90(12) ?
C24 N22 C21 N21 . . . . 57.10(12) ?
C24 N22 C23 N24 . . . . -57.44(12) ?
C24 N23 C25 N24 . . . . 57.61(12) ?
C24 N23 C26 N21 . . . . -58.72(12) ?
C25 N23 C24 N22 . . . . -57.80(13) ?
C25 N23 C26 N21 . . . . 57.63(12) ?
C25 N24 C22 N21 . . . . -58.86(12) ?
C25 N24 C23 N22 . . . . 58.11(12) ?
C26 N21 C21 N22 . . . . -57.60(12) ?
C26 N21 C22 N24 . . . . 58.13(11) ?
C26 N23 C24 N22 . . . . 58.38(13) ?
C26 N23 C25 N24 . . . . -58.14(12) ?
_cod_database_fobs_code 2243939