#------------------------------------------------------------------------------
#$Date: 2025-04-05 13:35:53 +0200 (Sat, 05 Apr 2025) $
#$Revision: 299177 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023411.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_2023411
loop_
_publ_author_name
'Nuralieva, Guzal'
'Umirzakova, Oydinoy'
'Torambetov, Batirbay'
'Rasulov, Abdusamat'
'Ashurov, Jamshid'
'Kadirova, Shakhnoza'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld analysis of a novel
supra-molecular compound
[Co(tsc)3]2[Co(cit)2](NO3)4·4H2O.
;
_journal_coeditor_code EX2089
_journal_issue 'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 248
_journal_page_last 251
_journal_paper_doi 10.1107/S2056989025001136
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac
'[Co (C1 H5 N3 S1)3] [Co (C6 H6 O7)2]0.5 (N O3)2, 2H2 O'
_chemical_formula_moiety
'C3 H15 Co N9 S3 3+, C6 H6 Co0.5 O7 -, 2(N O3 -), 2(H2 O)'
_chemical_formula_sum 'C9 H25 Co1.5 N11 O15 S3'
_chemical_formula_weight 711.97
_chemical_name_systematic
;
Bis[tris(aminothiourea)cobalt(III)]
bis[2-(carboxymethyl)-2-hydroxybutanedioato]cobalt(II)
tetranitrate tetrahydrate
;
_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 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha 90
_cell_angle_beta 95.359(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 22.8868(7)
_cell_length_b 10.7978(3)
_cell_length_c 10.1946(3)
_cell_measurement_reflns_used 6201
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 71.2820
_cell_measurement_theta_min 3.8740
_cell_volume 2508.35(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.1126
_diffrn_reflns_av_unetI/netI 0.0690
_diffrn_reflns_limit_h_max 27
_diffrn_reflns_limit_h_min -27
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 23912
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 68.243
_diffrn_reflns_theta_min 3.880
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 11.051
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.41847
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.885
_exptl_crystal_description block
_exptl_crystal_F_000 1458
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.06
_refine_diff_density_max 0.921
_refine_diff_density_min -0.799
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.000
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 395
_refine_ls_number_reflns 4582
_refine_ls_number_restraints 3
_refine_ls_restrained_S_all 1.000
_refine_ls_R_factor_all 0.0666
_refine_ls_R_factor_gt 0.0545
_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^)+(0.1005P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1399
_refine_ls_wR_factor_ref 0.1501
_reflns_number_gt 3715
_reflns_number_total 4582
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ex2089.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023411.cif.'
_cod_original_formula_sum 'C9 H25 Co1.50 N11 O15 S3'
_cod_database_code 2023411
_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
;
-2 0 0 243.09 18.79
-2 0 0 134.18 18.59
-3 0 0 3180.35 323.43
3 0 0 2952.58 323.59
-3 0 0 3640.35 323.81
-4 0 0 22.35 2.48
4 0 0 23.01 2.82
-4 0 0 21.86 3.05
4 0 0 16.15 2.52
-5 0 0 21.44 2.45
5 0 0 23.88 2.92
5 0 0 15.60 2.52
-6 0 0 1293.21 110.57
6 0 0 902.23 110.01
7 0 0 3543.32 377.49
-7 0 0 3525.61 377.30
8 0 0 236.37 25.97
-8 0 0 224.22 25.56
9 0 0 1370.52 142.44
-9 0 0 1548.68 143.12
-9 0 0 1176.98 141.94
-10 0 0 3070.94 319.24
10 0 0 2903.44 318.73
-11 0 0 345.97 38.93
11 0 0 335.67 38.43
-12 0 0 122.66 15.16
12 0 0 96.34 14.20
-13 0 0 1435.58 144.32
13 0 0 1239.63 143.68
-14 0 0 149.35 20.45
14 0 0 163.93 20.23
15 0 0 21.14 7.93
-15 0 0 23.18 8.04
-15 0 0 39.44 7.36
16 0 0 181.69 24.66
-16 0 0 189.09 25.01
-16 0 0 212.01 24.82
-16 0 0 199.76 24.03
17 0 0 -7.35 8.09
-17 0 0 7.77 7.52
-17 0 0 3.49 6.18
-17 0 0 6.49 6.50
18 0 0 327.02 44.19
-18 0 0 395.68 45.08
-18 0 0 375.22 44.34
-18 0 0 418.36 43.93
19 0 0 19.30 8.67
-19 0 0 14.08 8.36
-19 0 0 9.01 7.04
-19 0 0 8.73 8.32
-20 0 0 23.57 8.74
-21 0 0 299.62 34.14
21 0 0 256.81 35.48
-22 0 0 229.16 27.49
22 0 0 198.93 28.80
-23 0 0 159.68 20.01
23 0 0 121.48 21.02
-24 0 0 232.94 28.38
24 0 0 231.99 29.92
-25 0 0 295.28 34.19
25 0 0 288.24 35.56
-26 0 0 36.44 7.85
-27 0 0 44.67 7.49
27 0 0 44.39 8.29
28 0 0 56.34 8.19
0 1 0 1.61 0.75
0 -1 0 0.86 0.75
0 1 0 0.13 0.61
0 1 0 0.15 0.67
0 -1 0 0.47 0.80
1 1 0 185.34 17.21
1 1 0 152.31 17.03
1 1 0 165.69 17.07
-1 1 0 144.58 17.03
-1 1 0 175.96 17.24
-1 -1 0 156.26 17.11
-1 -1 0 156.02 16.91
1 -1 0 144.21 17.09
1 -1 0 157.59 17.10
-2 1 0 482.96 53.09
2 1 0 501.77 53.29
2 1 0 624.82 53.27
-2 -1 0 644.12 53.36
-2 -1 0 673.13 53.28
-3 -1 0 121.84 12.89
-3 1 0 95.12 12.31
3 1 0 127.15 12.57
-3 -1 0 132.46 12.64
-3 -1 0 144.17 12.79
3 -1 0 94.88 12.43
-4 1 0 36.99 4.94
-4 -1 0 47.91 5.76
4 1 0 41.84 5.22
4 1 0 46.86 4.99
-4 -1 0 43.82 5.23
-4 -1 0 50.03 5.57
4 -1 0 35.18 5.08
-5 -1 0 53.01 7.46
-5 1 0 45.32 6.69
5 1 0 58.21 7.12
-5 -1 0 64.27 7.19
-5 1 0 62.66 7.33
-5 -1 0 75.92 7.67
5 -1 0 63.30 7.11
-6 -1 0 1493.09 149.89
-6 1 0 1205.00 149.36
6 1 0 1395.37 149.68
-6 1 0 1659.15 149.99
-6 -1 0 1403.39 149.71
-6 -1 0 1498.59 150.06
6 -1 0 1335.37 149.56
-7 -1 0 1972.19 197.95
7 1 0 1870.22 197.77
-7 1 0 2030.87 197.94
-7 -1 0 2304.71 198.46
7 -1 0 1455.87 197.38
-8 -1 0 956.93 104.24
8 1 0 1005.10 104.27
-8 1 0 1066.90 104.34
-8 -1 0 1187.71 104.89
8 -1 0 776.97 103.79
9 1 0 84.60 10.92
-9 1 0 80.11 10.50
-9 -1 0 82.51 10.71
-9 -1 0 89.24 11.34
9 -1 0 79.67 10.40
10 1 0 44.16 7.45
-10 1 0 45.89 6.58
-10 -1 0 36.10 6.76
-10 1 0 50.66 8.48
-10 -1 0 45.40 7.66
10 -1 0 33.74 6.57
11 1 0 11.84 5.48
-11 -1 0 5.43 4.83
-11 -1 0 16.49 5.05
12 1 0 6.19 5.30
12 -1 0 7.97 5.84
-12 1 0 9.15 5.97
-12 -1 0 -0.84 5.40
-12 -1 0 1.53 4.89
13 -1 0 -0.89 5.90
13 1 0 11.26 5.76
-13 -1 0 11.07 5.87
-13 1 0 0.98 6.36
-13 -1 0 -4.21 5.64
14 -1 0 93.30 15.54
14 1 0 129.22 16.13
-14 1 0 148.79 16.89
-14 -1 0 108.25 16.05
-14 -1 0 109.20 15.70
15 -1 0 36.69 9.36
15 1 0 31.03 8.64
-15 1 0 37.19 9.66
-15 -1 0 32.29 8.38
-15 1 0 43.91 7.70
-15 -1 0 48.87 7.68
-15 -1 0 30.16 8.04
16 -1 0 574.76 62.51
16 1 0 508.18 63.05
16 -1 0 579.21 63.53
-16 1 0 583.49 63.80
-16 -1 0 509.40 63.16
-16 -1 0 589.86 62.66
-16 1 0 614.44 62.82
-16 -1 0 521.33 62.99
17 -1 0 -1.27 7.36
17 1 0 -1.21 7.38
-17 -1 0 -2.51 7.10
-17 1 0 6.62 7.83
-17 -1 0 7.30 6.85
-17 -1 0 4.66 6.51
-17 1 0 2.81 6.44
18 -1 0 17.39 8.64
18 1 0 22.04 9.16
-18 1 0 41.17 10.44
-18 -1 0 26.76 9.01
-18 1 0 23.94 8.37
-18 1 0 30.49 8.43
-18 -1 0 34.49 8.53
-18 -1 0 17.14 8.16
19 -1 0 36.28 11.37
19 1 0 40.59 11.04
-19 -1 0 53.11 10.17
-19 1 0 64.18 10.97
-19 1 0 42.26 10.01
-19 -1 0 42.18 10.39
-19 -1 0 42.05 10.76
-19 1 0 49.33 11.33
-20 -1 0 38.71 10.84
-20 1 0 58.09 11.13
20 -1 0 48.39 13.43
-21 -1 0 6.90 8.71
-21 1 0 13.45 8.88
21 -1 0 14.28 10.91
-22 -1 0 106.02 17.73
-22 1 0 162.82 18.69
22 -1 0 103.83 19.40
-23 1 0 121.72 16.27
-23 -1 0 103.62 16.26
23 -1 0 94.15 18.51
-24 1 0 21.84 8.67
-24 -1 0 27.22 8.66
24 -1 0 6.27 10.38
-25 1 0 17.78 7.34
-25 -1 0 13.87 7.14
25 -1 0 17.04 9.49
-26 1 0 1.96 5.87
-26 -1 0 11.22 6.20
26 -1 0 5.94 7.80
26 1 0 15.45 7.02
-27 1 0 6.28 4.59
-27 -1 0 3.53 4.24
27 1 0 2.40 5.39
0 -2 0 3540.32 386.30
0 2 0 4294.23 386.48
0 2 0 3111.55 386.37
0 2 0 3633.66 386.37
1 -2 0 335.50 37.04
-1 2 0 290.46 36.91
1 2 0 432.90 37.34
-1 -2 0 341.21 37.10
1 -2 0 367.89 37.25
-1 2 0 427.75 37.38
1 2 0 348.62 37.09
1 2 0 297.22 37.10
-1 2 0 300.46 37.32
2 2 0 625.01 42.76
2 -2 0 497.96 42.32
2 -2 0 416.45 42.29
2 2 0 500.59 42.21
-2 2 0 419.10 42.17
-2 -2 0 311.86 41.68
-2 -2 0 450.40 42.36
-2 2 0 494.82 42.59
-2 -2 0 340.29 41.73
3 2 0 5780.76 578.53
3 -2 0 5647.00 578.30
3 -2 0 4053.44 578.13
3 2 0 5831.96 578.28
3 2 0 5606.94 578.20
-3 -2 0 5021.31 578.32
-3 -2 0 5627.98 578.33
-3 -2 0 6011.83 578.06
-4 -2 0 1193.29 109.62
4 -2 0 794.80 108.89
4 2 0 1037.00 109.03
-4 -2 0 990.99 109.10
-4 -2 0 1192.13 109.01
-5 -2 0 481.98 44.00
5 2 0 442.17 43.40
-5 -2 0 389.69 43.36
-5 -2 0 473.20 43.41
-6 -2 0 718.03 68.71
6 -2 0 482.82 67.82
6 2 0 680.67 68.15
-6 -2 0 610.15 68.12
-6 -2 0 772.34 68.35
-7 -2 0 250.88 25.68
7 -2 0 153.75 24.64
7 2 0 246.22 25.18
-7 -2 0 245.84 25.23
-7 2 0 264.34 25.63
-7 -2 0 243.53 25.27
-8 -2 0 146.86 16.25
8 -2 0 93.62 15.05
-8 2 0 126.87 15.65
-8 -2 0 142.02 15.68
-8 -2 0 143.58 15.76
8 2 0 159.64 15.79
-9 -2 0 941.84 90.58
-9 -2 0 762.67 89.98
-9 2 0 806.48 90.19
-9 -2 0 846.55 90.22
9 2 0 823.55 90.03
-10 -2 0 185.23 21.45
10 2 0 179.53 21.05
-10 -2 0 170.62 21.12
-10 2 0 200.10 21.92
-10 -2 0 154.55 20.93
-10 2 0 190.13 21.20
11 2 0 325.35 35.81
-11 -2 0 348.94 36.15
-11 2 0 377.31 36.98
-11 2 0 307.85 35.71
-11 -2 0 254.54 35.41
12 2 0 1614.98 159.73
-12 2 0 1633.09 160.38
-12 -2 0 1511.73 159.72
-12 -2 0 1233.64 159.25
13 2 0 353.14 41.98
-13 2 0 382.48 42.71
-13 -2 0 416.89 42.39
-13 -2 0 329.96 41.78
14 -2 0 177.50 21.90
14 2 0 168.67 21.43
-14 2 0 183.60 22.20
-14 -2 0 174.90 21.49
-14 -2 0 147.17 21.07
15 -2 0 709.96 81.53
15 -2 0 765.48 81.02
15 2 0 711.57 81.33
-15 2 0 779.33 82.20
-15 -2 0 674.77 81.20
-15 -2 0 764.44 80.77
16 2 0 193.25 27.24
16 -2 0 227.88 27.25
16 -2 0 244.54 28.40
-16 -2 0 216.03 27.58
-16 -2 0 226.30 26.87
-16 2 0 253.99 28.94
17 -2 0 117.85 18.69
17 -2 0 134.04 17.21
17 2 0 105.66 17.53
17 -2 0 126.68 18.16
-17 -2 0 103.85 16.82
-17 -2 0 133.02 16.82
-17 2 0 131.80 18.44
18 -2 0 26.19 10.95
18 2 0 20.80 9.05
18 -2 0 33.22 9.20
18 -2 0 26.33 9.20
-18 -2 0 27.83 8.61
-18 -2 0 21.26 8.40
-18 2 0 38.13 8.79
-18 2 0 38.57 10.70
19 -2 0 144.66 19.81
19 -2 0 90.82 17.91
19 -2 0 154.94 18.37
19 2 0 97.01 18.03
-19 2 0 152.18 17.93
-19 -2 0 129.27 17.16
-19 -2 0 108.09 17.39
-19 2 0 118.35 18.87
-20 -2 0 345.45 40.51
-20 2 0 350.39 40.85
20 -2 0 305.92 42.29
20 -2 0 388.89 41.39
-21 -2 0 47.39 11.82
-21 2 0 76.62 12.62
21 -2 0 57.10 14.43
21 -2 0 75.24 12.85
-22 2 0 88.48 13.95
-22 -2 0 75.69 13.22
22 -2 0 62.48 15.83
22 -2 0 95.30 14.02
-23 2 0 21.84 8.27
-23 -2 0 5.81 7.76
23 -2 0 11.86 11.30
-24 2 0 22.21 8.11
-24 -2 0 12.00 7.23
24 -2 0 26.82 10.81
24 2 0 19.40 9.22
-25 -2 0 24.89 7.02
25 -2 0 41.58 11.26
25 2 0 38.39 9.09
-26 -2 0 2.74 4.49
26 -2 0 -0.95 7.28
26 2 0 4.15 6.46
-27 -2 0 52.06 6.99
27 -2 0 55.03 8.99
0 3 0 -1.13 2.69
0 3 0 1.85 2.42
0 -3 0 -2.10 2.58
0 3 0 0.40 2.34
0 3 0 -0.46 2.65
1 -3 0 721.05 85.73
-1 3 0 695.55 85.68
1 3 0 980.79 86.25
-1 3 0 1000.72 86.36
1 -3 0 852.60 86.08
-1 -3 0 863.08 86.01
1 3 0 665.95 85.81
1 3 0 820.07 86.23
-1 3 0 662.83 86.05
-1 3 0 959.75 86.70
2 -3 0 370.58 42.30
-2 3 0 327.34 42.17
-2 -3 0 410.78 42.44
-2 3 0 385.67 42.64
2 3 0 460.85 42.67
2 3 0 469.92 42.90
-2 3 0 339.88 42.87
3 -3 0 2076.02 221.15
3 -3 0 1749.20 221.06
3 3 0 2078.63 221.05
-3 -3 0 2177.28 221.25
3 3 0 2514.39 221.78
-3 3 0 2000.84 222.06
4 -3 0 1704.29 180.41
4 -3 0 1433.40 180.28
4 3 0 1689.37 180.28
-4 -3 0 1727.20 180.48
4 3 0 1870.00 180.92
-4 -3 0 1834.54 180.93
5 -3 0 343.56 44.43
5 -3 0 396.10 44.55
5 3 0 432.40 44.53
5 3 0 408.63 44.41
-5 -3 0 437.72 44.64
-5 -3 0 452.27 45.21
6 -3 0 441.17 58.32
6 -3 0 546.80 58.58
6 3 0 596.71 58.57
6 3 0 532.45 58.34
-6 -3 0 613.85 58.72
-6 -3 0 487.59 58.51
-6 -3 0 604.11 59.29
7 -3 0 59.04 10.45
7 -3 0 93.51 11.28
7 3 0 95.21 10.86
7 3 0 104.75 11.03
-7 -3 0 78.25 10.83
-7 -3 0 106.61 11.99
8 -3 0 173.96 20.16
-8 -3 0 149.46 19.90
-8 -3 0 180.22 20.82
8 3 0 184.46 20.03
-9 -3 0 7.43 5.72
-9 -3 0 8.65 4.50
-9 3 0 5.91 4.31
-9 3 0 3.12 4.51
9 3 0 9.89 4.50
-10 -3 0 683.33 69.54
-10 -3 0 550.09 68.78
-10 3 0 569.53 69.10
-10 3 0 723.35 69.86
10 3 0 657.65 69.00
-11 -3 0 243.44 25.92
-11 -3 0 196.20 25.01
-11 3 0 215.85 25.42
-11 3 0 209.63 25.68
11 3 0 202.99 24.99
-12 -3 0 524.32 56.89
12 3 0 521.22 56.40
-12 3 0 554.01 57.17
-12 -3 0 438.43 56.19
13 3 0 1267.86 127.16
-13 -3 0 977.78 126.54
-13 3 0 1330.21 127.88
14 -3 0 174.42 22.08
14 3 0 184.13 21.52
14 -3 0 153.56 20.47
-14 -3 0 193.73 20.85
-14 -3 0 130.15 20.73
-14 3 0 163.43 21.77
15 -3 0 42.34 11.37
-15 -3 0 58.60 9.41
15 -3 0 48.92 9.48
15 3 0 59.01 11.01
15 -3 0 54.05 11.29
-15 -3 0 35.68 9.74
-15 3 0 61.03 11.59
16 -3 0 696.59 80.98
16 3 0 652.60 80.16
16 -3 0 748.61 80.08
-16 -3 0 757.69 79.72
16 -3 0 673.42 80.58
-16 -3 0 687.99 80.38
-16 3 0 858.84 81.82
17 -3 0 11.23 9.65
17 3 0 3.85 7.42
17 -3 0 30.80 9.11
17 -3 0 10.31 7.40
-17 -3 0 26.75 8.38
-17 -3 0 16.50 6.15
-17 3 0 11.79 8.71
18 -3 0 112.61 19.53
18 -3 0 166.87 18.34
18 3 0 90.66 17.07
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-9 -1 -1 597.28 66.59
-9 -1 -1 625.47 66.99
-9 1 -1 695.24 67.40
9 1 1 603.77 66.49
-10 -1 -1 21.00 5.37
-10 1 -1 16.55 4.98
-10 -1 -1 18.37 5.59
-10 -1 -1 27.72 6.32
-10 1 -1 28.30 6.74
10 1 1 25.14 5.99
-11 -1 -1 13.40 4.68
-11 -1 -1 11.02 5.39
-11 1 -1 10.25 4.37
-11 -1 -1 6.98 5.83
-11 1 -1 10.86 6.40
11 1 1 10.62 4.96
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12 1 1 269.94 30.84
-12 1 -1 310.84 32.10
-12 -1 -1 288.45 31.62
-12 1 -1 269.12 30.58
-12 -1 -1 234.07 30.74
13 1 1 416.46 47.41
13 -1 1 371.21 47.36
-13 1 -1 445.80 48.33
-13 -1 -1 442.11 48.12
-13 -1 -1 433.82 47.65
14 -1 1 180.91 26.57
14 1 1 212.19 26.77
-14 1 -1 255.05 28.00
-14 -1 -1 263.65 28.09
-14 -1 -1 218.61 26.90
15 -1 1 219.83 27.57
15 1 1 213.28 27.12
-15 1 -1 265.23 28.90
-15 -1 -1 217.85 27.91
-15 -1 -1 215.47 27.13
-15 -1 -1 215.92 26.52
-15 1 -1 223.61 26.51
16 -1 1 164.94 21.00
16 1 1 130.96 20.20
-16 1 -1 177.61 21.82
-16 -1 -1 187.90 21.56
-16 -1 -1 155.53 19.86
-16 1 -1 146.33 19.79
-16 -1 -1 146.92 20.40
17 1 1 153.65 22.12
17 -1 1 159.47 22.45
-17 -1 -1 209.80 23.84
-17 1 -1 147.39 22.76
-17 -1 -1 182.87 21.60
-17 -1 -1 169.16 22.25
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18 1 1 159.21 20.28
18 -1 1 134.88 19.97
-18 1 -1 173.24 21.71
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-18 1 -1 173.07 19.95
-18 -1 -1 124.43 19.45
-18 -1 -1 150.32 19.31
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19 -1 1 188.51 26.81
19 1 1 185.83 26.65
-19 1 -1 191.49 26.52
-19 -1 -1 220.52 26.48
-19 1 -1 242.22 26.59
-19 -1 -1 193.68 26.57
-19 -1 -1 222.66 27.61
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-21 1 -1 51.13 11.87
22 -1 1 86.48 16.84
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25 -1 1 80.48 14.02
25 1 1 77.29 14.16
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26 1 1 4.54 6.04
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26 2 -1 46.52 9.33
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25 -2 -1 140.46 18.62
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25 -2 -1 141.24 16.96
25 2 -1 132.90 18.00
24 -2 -1 15.88 10.74
24 -2 -1 7.11 8.08
24 2 -1 5.94 9.46
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24 -2 -1 8.83 7.74
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23 -2 -1 -0.85 7.92
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22 -2 -1 99.26 15.37
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21 -2 -1 35.11 10.44
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16 -2 -1 20.87 7.15
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14 2 -1 14.64 6.84
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12 -2 -1 570.08 59.88
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12 -2 -1 482.73 59.21
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11 -2 -1 573.77 69.45
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10 -2 -1 288.65 27.14
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10 -2 -1 205.92 26.50
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9 -2 -1 1310.01 115.87
-9 -2 1 1022.35 115.53
9 -2 -1 1090.66 115.30
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8 -2 -1 272.00 25.12
-8 -2 1 174.82 24.04
-8 -2 1 268.60 25.07
8 -2 -1 200.35 24.32
7 2 -1 248.35 25.61
-7 -2 1 188.19 25.24
-7 -2 1 276.24 26.11
7 2 -1 220.18 25.53
7 -2 -1 227.95 25.55
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6 2 -1 1738.47 183.99
6 -2 -1 1914.68 183.90
5 -2 -1 1630.10 198.23
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5 -2 -1 2034.23 198.46
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4 -2 -1 9.33 2.74
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4 2 -1 8.45 2.12
4 -2 -1 5.49 2.60
4 -2 -1 6.13 2.63
-3 2 1 7.44 2.26
3 -2 -1 7.32 2.81
3 2 -1 7.69 2.62
3 -2 -1 7.31 2.39
3 -2 -1 5.83 2.43
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2 2 -1 1689.79 175.81
2 -2 -1 1820.06 176.48
-2 -2 1 1142.08 175.75
2 2 -1 1768.40 176.38
2 -2 -1 1577.87 175.69
2 -2 -1 1851.76 176.05
2 -2 -1 1996.05 176.22
1 2 -1 448.43 49.63
1 2 -1 427.77 49.52
1 -2 -1 423.89 49.11
1 -2 -1 499.55 49.33
1 -2 -1 558.28 49.51
1 2 -1 425.12 49.08
-1 -2 1 402.58 49.20
-1 2 1 652.42 49.57
1 -2 -1 458.30 49.66
1 2 -1 423.47 49.45
1 2 -1 429.44 48.98
0 2 -1 611.33 69.25
0 -2 -1 639.49 68.89
0 2 -1 649.66 69.28
0 -2 -1 795.20 68.97
0 2 1 711.84 68.87
0 2 -1 592.76 68.70
0 2 -1 502.76 68.44
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0 -2 -1 912.23 69.30
0 -2 1 553.26 68.78
0 -2 -1 675.29 69.30
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0 2 -1 661.80 68.53
-1 2 -1 3113.94 330.64
-1 2 -1 2922.07 330.63
1 2 1 4860.78 329.94
1 2 1 5095.41 330.48
-1 -2 -1 2863.85 330.25
1 -2 1 2968.88 329.98
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1 -2 1 2687.03 330.04
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2 2 1 1338.42 96.71
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3 -2 1 941.82 105.46
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5 2 1 779.74 78.60
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-6 2 -1 0.54 2.99
-6 -2 -1 5.93 2.92
-6 2 -1 3.67 3.33
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6 2 1 4.42 2.36
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7 2 1 32.02 4.81
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-8 -2 -1 14.77 4.40
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8 2 1 15.37 4.01
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-9 -2 -1 192.94 25.48
-9 2 -1 218.01 26.09
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9 2 1 238.44 25.47
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10 2 1 128.58 15.23
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-11 2 -1 415.35 47.33
-11 -2 -1 385.80 47.14
-11 -2 -1 427.09 47.67
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-12 -2 -1 321.60 38.51
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16 2 1 211.71 31.11
16 -2 1 249.28 31.94
16 -2 1 260.82 31.11
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17 2 1 30.08 8.96
17 -2 1 33.63 8.76
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-5 -3 1 153.12 18.40
5 -3 -1 171.84 18.83
5 -3 -1 161.90 18.62
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4 -3 -1 349.18 38.51
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3 -3 -1 90.39 10.21
3 -3 -1 87.91 10.33
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-2 3 1 2167.58 216.52
2 3 -1 1951.52 216.79
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2 3 -1 2102.71 217.02
2 -3 -1 2153.36 216.66
2 -3 -1 2097.31 216.48
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1 -3 -1 99.02 9.62
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1 3 -1 65.70 9.53
1 3 -1 75.54 9.69
1 -3 -1 58.65 8.84
1 -3 -1 74.45 9.22
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0 3 -1 926.93 111.83
0 3 1 1512.36 112.18
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0 -3 -1 1225.29 111.75
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1 -3 1 2577.94 386.67
1 3 1 5187.47 387.48
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2 3 1 126.67 11.69
-2 3 -1 99.12 12.43
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3 3 1 49.21 5.41
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-3 -3 -1 26.72 5.68
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-6 -3 -1 501.00 53.35
-6 -3 -1 497.21 53.77
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-7 -3 -1 1220.86 128.72
-7 -3 -1 1215.81 129.12
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-8 -3 -1 4.12 4.19
-8 -3 -1 1.60 3.73
-8 3 -1 5.32 4.85
-8 3 -1 -0.70 4.13
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-9 3 -1 1555.55 176.61
-9 -3 -1 1589.06 175.97
-9 -3 -1 1630.10 176.21
-9 3 -1 1680.05 176.63
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-1 -2 -2 27.31 4.38
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-1 -2 -2 26.63 4.37
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-2 2 -2 152.24 18.04
-2 -2 -2 173.52 17.82
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-3 2 -2 2314.94 303.22
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-4 -2 -2 340.63 33.95
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-9 -2 -2 1358.93 168.54
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3 -3 -2 22.79 4.71
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2 -3 -2 187.78 23.43
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8 4 2 279.52 30.35
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9 4 2 54.24 9.93
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-3 0 -11 -7.39 5.88
-4 0 -11 -1.39 6.14
-4 0 -11 -4.86 7.31
-4 0 -11 1.07 8.42
-4 0 -11 7.78 5.54
-5 0 -11 -4.70 7.38
-5 0 -11 -4.03 8.13
-6 0 -11 -4.44 6.93
-6 0 -11 -1.84 7.71
-7 0 -11 -2.46 6.39
-7 0 -11 8.21 6.72
-8 0 -11 6.64 5.62
-8 0 -11 7.09 5.73
-9 0 -11 7.11 4.94
-10 0 -11 2.19 3.77
15 1 -11 12.02 4.38
15 -1 -11 16.13 4.04
14 1 -11 8.58 4.56
14 -1 -11 11.70 4.36
14 1 -11 9.56 5.17
13 -1 -11 48.64 10.74
13 1 -11 68.11 9.33
13 -1 -11 51.29 8.90
13 1 -11 67.04 9.85
12 -1 -11 -0.42 8.48
12 1 -11 4.06 5.30
12 -1 -11 -1.32 5.34
12 1 -11 4.24 6.21
11 -1 -11 3.04 8.89
11 1 -11 2.84 5.47
11 -1 -11 -2.83 5.94
11 1 -11 -3.78 7.26
11 1 -11 3.06 6.80
10 1 -11 120.78 16.89
10 -1 -11 131.54 17.13
10 -1 -11 149.73 18.01
10 1 -11 120.32 17.42
10 1 -11 140.84 18.76
9 1 -11 7.64 8.58
9 1 -11 10.83 7.62
9 -1 -11 14.06 9.66
9 1 -11 11.93 6.69
9 -1 -11 11.40 6.63
8 1 -11 16.15 9.13
8 -1 -11 6.82 9.64
8 1 -11 9.02 6.72
8 -1 -11 5.40 6.84
7 1 -11 180.19 21.89
7 -1 -11 144.92 20.06
7 1 -11 167.36 20.72
7 1 -11 131.59 18.93
7 -1 -11 149.59 19.38
6 1 -11 1.25 8.73
6 -1 -11 14.30 8.23
6 1 -11 -7.06 8.61
6 1 -11 11.23 6.68
6 -1 -11 3.09 6.98
5 -1 -11 124.74 19.26
5 1 -11 121.58 19.40
5 1 -11 156.60 20.21
5 -1 -11 124.58 18.91
5 1 -11 122.44 17.29
5 -1 -11 156.65 18.02
4 1 -11 96.63 15.11
4 -1 -11 60.51 14.30
4 1 -11 72.18 14.99
4 1 -11 79.95 12.08
4 -1 -11 88.15 12.56
3 1 -11 17.83 9.19
3 -1 -11 14.02 9.31
3 1 -11 1.35 9.55
3 1 -11 15.20 6.61
3 -1 -11 5.25 6.69
3 -1 -11 2.81 7.47
2 -1 -11 126.46 18.12
2 1 -11 116.79 18.08
2 1 -11 117.04 15.11
2 -1 -11 109.44 15.29
2 1 -11 100.81 16.37
2 -1 -11 104.01 16.45
1 -1 -11 12.80 9.51
1 1 -11 13.40 9.61
1 1 -11 5.36 8.85
1 -1 -11 14.57 7.12
1 -1 -11 21.77 9.01
0 -1 -11 12.43 9.24
0 1 -11 1.30 9.19
0 1 -11 10.02 9.47
0 -1 -11 -1.07 8.88
0 -1 -11 0.72 6.19
-1 -1 -11 16.56 8.87
-1 1 -11 33.08 9.99
-1 1 -11 17.06 9.72
-1 -1 -11 16.35 9.69
-1 -1 -11 21.83 7.17
-2 -1 -11 249.77 28.68
-2 -1 -11 243.45 29.71
-2 1 -11 298.83 30.44
-2 -1 -11 202.83 28.56
-2 1 -11 226.08 30.03
-2 -1 -11 257.42 30.48
-2 -1 -11 232.31 28.14
-3 -1 -11 11.93 7.02
-3 -1 -11 1.00 7.16
-3 1 -11 18.57 8.35
-3 1 -11 1.99 7.56
-3 -1 -11 14.11 7.86
-3 1 -11 3.37 9.34
-3 -1 -11 6.42 8.74
-3 -1 -11 2.69 5.76
-4 -1 -11 14.14 7.25
-4 1 -11 23.58 8.62
-4 -1 -11 24.27 8.33
-4 1 -11 38.97 10.40
-4 -1 -11 27.73 9.54
-4 -1 -11 27.93 7.11
-5 -1 -11 485.01 59.72
-5 -1 -11 535.09 60.68
-5 1 -11 648.76 61.72
-5 -1 -11 581.02 61.14
-5 -1 -11 512.43 59.62
-5 1 -11 571.07 60.98
-6 -1 -11 18.92 6.47
-6 1 -11 12.45 7.31
-6 -1 -11 23.14 7.79
-6 1 -11 11.22 7.87
-6 -1 -11 20.18 7.57
-6 -1 -11 13.51 5.58
-7 -1 -11 28.18 6.88
-7 1 -11 34.34 8.15
-7 -1 -11 44.33 8.45
-7 1 -11 35.87 8.63
-7 -1 -11 26.41 7.82
-8 -1 -11 245.52 30.03
-8 -1 -11 253.00 30.79
-8 1 -11 294.15 31.12
-8 -1 -11 261.93 30.70
-8 1 -11 300.83 31.25
-9 1 -11 -0.64 4.74
-9 -1 -11 5.61 4.96
-9 1 -11 3.01 4.79
-10 1 -11 5.97 4.02
-10 -1 -11 4.21 3.97
15 -2 -11 24.24 6.15
14 2 -11 13.11 5.08
14 -2 -11 -2.87 6.14
14 2 -11 2.04 3.61
14 -2 -11 2.59 3.21
13 2 -11 10.56 5.64
13 -2 -11 -3.86 6.92
13 2 -11 6.21 4.36
13 -2 -11 7.15 4.21
12 2 -11 8.43 6.34
12 2 -11 10.32 6.30
12 -2 -11 5.26 7.70
12 2 -11 6.68 4.71
12 -2 -11 4.05 4.54
11 2 -11 33.35 8.34
11 2 -11 17.08 7.11
11 -2 -11 19.28 8.53
11 2 -11 17.90 5.94
11 -2 -11 20.88 6.03
10 2 -11 68.30 11.73
10 2 -11 56.40 10.33
10 -2 -11 53.44 11.16
10 2 -11 48.29 9.01
10 -2 -11 60.03 9.43
9 2 -11 51.68 10.61
9 2 -11 35.11 7.39
9 -2 -11 32.39 7.58
8 2 -11 83.31 15.14
8 -2 -11 96.22 13.13
7 2 -11 171.44 21.38
7 2 -11 155.77 20.15
7 -2 -11 132.09 18.58
6 2 -11 3.73 8.99
6 2 -11 7.07 8.42
6 -2 -11 2.95 6.31
5 2 -11 2.55 9.85
5 2 -11 -2.51 9.11
5 -2 -11 -2.21 6.42
4 2 -11 149.56 21.79
4 2 -11 179.40 22.42
4 -2 -11 149.96 19.67
3 2 -11 -3.84 9.30
3 2 -11 12.07 9.86
3 -2 -11 -4.34 6.41
3 -2 -11 13.55 7.53
2 2 -11 18.84 10.50
2 -2 -11 40.72 8.27
2 -2 -11 20.95 8.87
1 2 -11 17.20 10.17
1 2 -11 5.26 7.78
1 -2 -11 16.19 6.77
1 -2 -11 6.95 8.20
0 2 -11 16.55 9.37
0 2 -11 13.12 9.19
0 -2 -11 11.08 6.88
0 -2 -11 18.38 9.13
-1 -2 -11 27.19 8.00
-1 2 -11 24.01 9.29
-1 2 -11 12.29 9.20
-1 -2 -11 24.39 6.97
-1 -2 -11 22.76 9.69
-2 -2 -11 173.83 20.65
-2 2 -11 198.31 22.22
-2 -2 -11 123.21 20.06
-2 2 -11 181.47 22.62
-2 -2 -11 139.08 21.64
-2 -2 -11 180.72 20.18
-3 -2 -11 172.21 18.14
-3 2 -11 158.31 19.05
-3 -2 -11 135.71 18.18
-3 2 -11 129.00 18.56
-3 2 -11 145.48 19.95
-3 -2 -11 108.78 17.05
-3 -2 -11 131.69 19.21
-4 -2 -11 5.44 5.94
-4 2 -11 -4.79 7.24
-4 -2 -11 3.48 6.62
-4 2 -11 -6.35 9.09
-4 -2 -11 10.55 8.17
-4 -2 -11 10.56 5.71
-5 -2 -11 104.01 15.06
-5 -2 -11 114.78 15.90
-5 2 -11 105.32 15.98
-5 -2 -11 123.91 16.38
-5 -2 -11 118.74 14.81
-5 2 -11 132.15 17.08
-6 -2 -11 165.34 21.21
-6 -2 -11 154.93 21.94
-6 2 -11 196.61 22.86
-6 -2 -11 190.17 22.36
-6 2 -11 197.94 22.57
-7 -2 -11 6.54 5.11
-7 2 -11 2.35 6.07
-7 -2 -11 10.31 5.90
-7 2 -11 2.44 6.25
-7 -2 -11 3.52 5.63
-8 -2 -11 5.35 4.48
-8 2 -11 13.97 5.59
-8 2 -11 12.62 5.70
-9 -2 -11 18.11 4.96
-9 2 -11 19.40 5.52
-9 2 -11 26.80 5.70
-10 2 -11 38.07 6.43
14 3 -11 63.83 7.68
14 -3 -11 26.80 7.10
13 3 -11 18.91 5.57
13 -3 -11 5.65 5.84
12 3 -11 3.14 5.57
12 3 -11 1.28 5.45
12 -3 -11 1.29 6.34
11 3 -11 8.76 6.64
11 3 -11 0.69 5.94
11 -3 -11 6.79 6.95
10 3 -11 52.28 9.05
10 -3 -11 35.46 7.54
9 3 -11 7.23 7.64
9 -3 -11 0.60 4.69
8 3 -11 1.10 7.86
8 -3 -11 6.35 5.00
7 3 -11 101.95 16.06
7 3 -11 107.82 15.58
7 -3 -11 95.62 13.40
6 3 -11 6.02 9.14
6 3 -11 14.88 8.31
6 -3 -11 5.34 5.74
5 3 -11 13.62 9.32
5 3 -11 10.94 8.59
5 -3 -11 9.43 6.10
4 3 -11 140.29 19.27
4 3 -11 144.32 19.05
4 -3 -11 106.63 15.69
3 3 -11 3.74 8.67
3 3 -11 1.29 9.10
3 -3 -11 -2.69 5.74
2 3 -11 15.79 9.37
2 3 -11 29.68 10.41
2 -3 -11 25.26 6.95
1 3 -11 97.21 14.83
1 -3 -11 76.16 11.82
0 3 -11 16.93 9.06
0 3 -11 -1.04 7.81
0 -3 -11 7.75 5.73
-1 -3 -11 8.73 6.78
-1 3 -11 14.74 8.44
-1 3 -11 5.28 8.63
-1 -3 -11 20.17 6.36
-2 -3 -11 71.28 11.92
-2 3 -11 91.56 13.62
-2 3 -11 82.41 14.02
-2 -3 -11 85.97 11.73
-3 -3 -11 10.27 6.38
-3 3 -11 15.89 6.93
-3 3 -11 7.34 7.10
-3 3 -11 18.62 8.47
-3 -3 -11 8.91 5.26
-4 -3 -11 40.14 8.33
-4 3 -11 39.25 9.38
-4 3 -11 47.55 10.30
-4 -3 -11 46.17 7.83
-5 -3 -11 69.15 10.25
-5 3 -11 65.26 10.90
-5 3 -11 88.92 12.48
-5 -3 -11 56.79 9.49
-6 -3 -11 4.92 5.09
-6 3 -11 4.72 5.68
-6 3 -11 9.29 6.71
-7 -3 -11 37.04 7.30
-7 3 -11 38.52 8.10
-7 3 -11 52.35 8.70
-8 -3 -11 50.93 8.35
-8 3 -11 63.03 9.12
-8 3 -11 64.18 9.45
-9 -3 -11 4.25 3.53
-9 3 -11 5.39 3.63
-9 3 -11 6.31 3.73
12 4 -11 120.99 15.10
11 4 -11 36.63 7.65
11 4 -11 46.44 7.18
11 -4 -11 20.42 5.43
10 4 -11 9.56 6.90
10 4 -11 17.63 5.82
10 -4 -11 10.58 4.51
9 4 -11 157.35 15.97
9 -4 -11 84.34 12.60
8 4 -11 99.70 13.83
8 -4 -11 73.66 10.71
7 4 -11 8.60 7.76
7 -4 -11 2.02 4.72
7 4 -11 -3.91 6.98
6 4 -11 55.00 11.95
6 -4 -11 58.21 8.95
6 4 -11 76.43 12.29
5 4 -11 96.88 15.37
5 4 -11 92.39 14.82
5 -4 -11 87.47 11.86
4 4 -11 7.00 8.11
4 -4 -11 4.22 5.01
4 4 -11 14.05 8.69
4 -4 -11 9.95 4.88
3 4 -11 3.48 8.19
3 -4 -11 0.42 5.05
3 4 -11 5.95 8.34
3 -4 -11 2.35 4.68
2 4 -11 5.66 7.92
2 -4 -11 7.61 5.44
2 4 -11 15.38 9.44
2 -4 -11 6.46 5.07
1 4 -11 30.15 8.62
1 -4 -11 15.97 5.86
1 4 -11 19.57 8.73
1 -4 -11 16.27 5.72
0 -4 -11 41.24 7.14
0 4 -11 25.20 9.57
0 -4 -11 36.62 6.99
-1 -4 -11 12.32 5.42
-1 4 -11 22.44 8.14
-1 4 -11 9.45 7.70
-1 -4 -11 10.07 5.19
-2 -4 -11 13.81 5.96
-2 -4 -11 18.90 5.56
-2 4 -11 23.22 7.77
-2 4 -11 37.69 8.88
-2 -4 -11 16.26 5.41
-3 -4 -11 71.33 10.55
-3 -4 -11 65.48 9.86
-3 4 -11 59.24 11.05
-3 4 -11 89.11 12.50
-3 -4 -11 83.25 10.14
-4 -4 -11 40.67 7.48
-4 4 -11 36.05 8.24
-4 4 -11 59.47 9.69
-5 -4 -11 61.40 9.33
-5 4 -11 62.02 10.14
-5 4 -11 77.16 11.04
-6 -4 -11 110.73 15.44
-6 4 -11 146.68 16.77
-6 4 -11 139.75 16.39
-7 -4 -11 43.64 7.69
-7 4 -11 63.74 8.54
-7 4 -11 59.12 8.81
-8 -4 -11 6.66 3.46
-8 4 -11 5.79 3.68
-8 4 -11 14.59 4.30
10 -5 -11 8.86 3.59
9 5 -11 6.43 5.57
9 -5 -11 2.25 3.67
8 5 -11 68.42 11.09
8 -5 -11 64.94 9.10
7 5 -11 49.61 9.45
7 -5 -11 31.43 6.32
7 5 -11 35.23 8.04
6 5 -11 67.78 10.77
6 -5 -11 46.42 7.53
6 5 -11 43.16 9.64
5 5 -11 58.66 11.10
5 -5 -11 48.84 8.21
5 5 -11 83.11 11.55
4 5 -11 6.15 7.09
4 -5 -11 -3.04 4.67
4 5 -11 4.06 6.97
3 5 -11 -5.08 7.31
3 -5 -11 8.40 4.82
3 5 -11 11.31 7.44
2 5 -11 19.73 7.61
2 -5 -11 4.58 4.65
2 5 -11 18.31 7.52
1 5 -11 11.21 6.60
1 -5 -11 -0.38 4.48
1 5 -11 7.87 7.16
0 -5 -11 11.59 4.73
0 5 -11 7.44 6.64
-1 -5 -11 8.79 4.70
-1 5 -11 10.28 6.27
-2 5 -11 69.27 10.04
-2 -5 -11 53.68 8.05
-2 5 -11 48.61 9.51
-3 5 -11 45.68 8.62
-4 5 -11 1.89 4.28
-4 5 -11 12.03 5.55
-5 -5 -11 33.95 5.97
-5 5 -11 31.05 6.57
-6 5 -11 30.54 6.05
6 6 -11 16.99 5.93
6 -6 -11 11.26 3.87
5 6 -11 80.95 11.62
5 6 -11 70.80 11.12
5 -6 -11 73.67 9.51
4 6 -11 31.74 7.05
4 -6 -11 19.45 4.59
4 6 -11 19.87 6.53
3 6 -11 5.64 5.48
3 -6 -11 0.95 3.69
3 6 -11 10.47 5.83
2 6 -11 18.63 6.03
2 -6 -11 10.16 4.15
2 6 -11 15.09 6.10
1 6 -11 9.45 5.34
1 -6 -11 3.46 3.87
1 6 -11 6.86 5.24
0 6 -11 67.54 10.17
0 -6 -11 65.14 8.61
-1 -6 -11 10.78 3.79
10 0 -12 13.13 4.05
9 0 -12 18.01 4.62
8 0 -12 4.71 3.98
7 0 -12 207.37 23.87
6 0 -12 36.49 6.64
5 0 -12 5.48 4.52
4 0 -12 68.28 10.08
4 0 -12 82.08 12.37
3 0 -12 14.02 4.96
3 0 -12 20.83 7.57
2 0 -12 0.53 4.16
2 0 -12 -5.69 6.84
1 0 -12 19.67 5.12
1 0 -12 20.10 6.84
1 0 -12 22.17 7.69
0 0 -12 -0.77 5.76
0 0 -12 3.51 3.83
-1 0 -12 76.29 11.10
-1 0 -12 65.23 9.30
-2 0 -12 88.49 12.72
-3 0 -12 255.70 29.82
-4 0 -12 85.62 11.92
-5 0 -12 44.81 7.52
10 -1 -12 58.14 8.00
9 1 -12 0.46 3.45
9 -1 -12 3.44 3.59
8 1 -12 8.23 3.76
8 -1 -12 6.74 4.28
7 1 -12 29.80 5.62
7 -1 -12 25.22 5.85
7 1 -12 34.08 7.43
6 1 -12 -0.50 3.67
6 -1 -12 1.64 4.34
6 1 -12 2.46 5.67
5 1 -12 10.10 4.42
5 -1 -12 13.26 5.11
5 1 -12 29.96 7.47
5 1 -12 27.37 7.32
4 -1 -12 3.87 4.40
4 1 -12 7.42 6.63
3 -1 -12 4.39 4.39
3 1 -12 -2.85 6.77
2 -1 -12 3.77 4.18
2 1 -12 -4.73 6.99
1 1 -12 -0.73 5.22
1 -1 -12 5.28 4.11
1 -1 -12 -8.03 5.86
1 1 -12 0.92 6.06
0 1 -12 -0.75 5.52
0 -1 -12 1.02 3.89
0 -1 -12 -6.74 5.83
0 1 -12 0.87 6.31
-1 1 -12 6.82 5.58
-1 -1 -12 6.40 4.15
-1 -1 -12 2.25 5.43
-1 1 -12 -2.39 5.50
-2 -1 -12 91.62 12.51
-2 -1 -12 76.28 10.84
-2 1 -12 82.66 12.27
-2 1 -12 97.97 12.27
-3 1 -12 124.65 14.59
-3 -1 -12 112.15 14.42
-3 -1 -12 95.44 12.83
-4 1 -12 -1.98 4.96
-4 -1 -12 2.56 4.71
-5 1 -12 174.28 20.70
9 -2 -12 8.25 3.33
8 2 -12 221.26 22.36
8 -2 -12 159.69 20.38
7 -2 -12 76.22 10.23
7 2 -12 87.12 12.12
7 2 -12 72.55 11.16
6 -2 -12 6.66 4.10
6 2 -12 10.18 6.24
6 2 -12 5.53 5.12
5 -2 -12 13.04 4.58
5 2 -12 11.12 6.45
5 2 -12 17.86 6.91
4 -2 -12 90.43 12.89
4 2 -12 126.04 14.85
4 2 -12 106.01 14.73
3 -2 -12 4.18 4.27
3 2 -12 6.36 6.38
2 -2 -12 -3.10 4.06
2 2 -12 -2.71 6.05
1 -2 -12 9.12 4.39
1 2 -12 21.81 6.83
0 2 -12 -1.39 4.73
0 -2 -12 3.94 3.74
0 2 -12 2.46 5.71
-1 2 -12 40.17 7.61
-1 -2 -12 34.46 6.35
-1 2 -12 46.38 8.22
-2 2 -12 7.62 5.07
-2 -2 -12 10.77 3.69
-2 2 -12 -1.32 4.30
-3 2 -12 14.56 5.48
-4 2 -12 20.19 5.47
7 3 -12 2.23 5.25
6 -3 -12 43.56 6.30
6 3 -12 47.15 8.09
6 3 -12 29.95 7.40
5 -3 -12 23.85 4.57
5 3 -12 17.20 6.38
5 3 -12 13.11 6.13
4 -3 -12 2.76 3.27
4 3 -12 1.54 5.22
4 3 -12 1.62 5.41
3 -3 -12 12.51 4.09
3 3 -12 24.66 6.59
2 -3 -12 5.06 3.45
2 3 -12 13.81 5.92
1 -3 -12 1.36 3.31
1 3 -12 18.71 6.04
0 -3 -12 9.22 3.63
0 3 -12 5.81 4.97
-1 -3 -12 12.19 3.85
-1 3 -12 15.70 5.36
0 0 0 0.00 0.00
TITL exp_1396_CoNO3_L1_T in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 22.886771 10.797827 10.194628 90.0000 95.3590 90.0000
ZERR 11.00 0.000699 0.000342 0.000268 0.0000 0.0026 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O
UNIT 121.00 110.00 11.00 11.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 41478
_shelx_res_file
;
TITL exp_1396_cono3_l1_t_a.res in P2(1)/c
exp_1396_cono3_l1_t.res
created by SHELXL-2016/6 at 15:20:15 on 13-Jun-2024
REM Old TITL exp_1396_cono3_l1_t_a.res in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.164, Rweak 0.011, Alpha 0.038
REM 0.325 for 278 systematic absences, Orientation as input
REM Formula found by SHELXT: C34 N20 O16 Cl9
CELL 1.54184 22.8868 10.7978 10.1946 90 95.359 90
ZERR 4 0.0007 0.0003 0.0003 0 0.003 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Co N O S
UNIT 36 100 6 44 60 12
EQIV $1 +X,0.5-Y,-0.5+Z
EQIV $2 +X,+Y,-1+Z
EQIV $3 2-X,0.5+Y,0.5-Z
EQIV $4 +X,0.5-Y,0.5+Z
EQIV $5 2-X,0.5+Y,1.5-Z
EQIV $6 +X,1.5-Y,0.5+Z
EQIV $7 +X,1.5-Y,-0.5+Z
DFIX 0.85 0.01 O3 H3
DANG 2.788846 0.02 Co2 H3
DANG 1.896557 0.02 C6 H3
L.S. 4 0 0
PLAN 20
HTAB O15 O4_$7
HTAB O15 O2_$2
HTAB O14 O15
HTAB N9 O5_$7
HTAB N9 O15_$6
HTAB N8 O5
HTAB N7 O8
HTAB N7 O6
HTAB O7 O14_$4
HTAB N6 O12A_$5
HTAB N6 O12B_$5
HTAB N6 O13A_$4
HTAB N6 O13B_$4
HTAB N5 O11A_$4
HTAB N5 O11B_$4
HTAB N5 O12A
HTAB N5 O12B
HTAB N4 O12A
HTAB N4 O12B
HTAB N4 O10_$1
HTAB N4 O11A
HTAB N4 O11B
HTAB N4 O9
HTAB N3 O13B_$3
HTAB N3 O13A_$3
HTAB N3 O8_$2
HTAB N2 O10_$2
HTAB N1 O14
HTAB N1 O10_$1
HTAB N1 O9_$1
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
SHEL 99999 0.83
OMIT -2 140
OMIT 3 0 0
OMIT -9 0 2
REM
REM
REM
WGHT 0.100500
FVAR 0.33973
CO1 3 0.825711 0.555936 0.440269 11.00000 0.02747 0.02213 =
0.02171 0.00097 -0.00012 -0.00007
CO2 3 0.500000 0.500000 0.500000 10.50000 0.02682 0.02804 =
0.02416 0.00179 -0.00485 0.00067
S1 6 0.897800 0.572211 0.311208 11.00000 0.03014 0.03459 =
0.02474 -0.00085 0.00139 -0.00251
S3 6 0.784090 0.727454 0.353811 11.00000 0.03777 0.02675 =
0.02792 0.00726 0.00519 0.00310
S2 6 0.874565 0.676482 0.585439 11.00000 0.04013 0.02617 =
0.02831 -0.00406 -0.00364 -0.00234
O5 5 0.653420 0.552294 0.713310 11.00000 0.03279 0.04095 =
0.02910 -0.00169 -0.00500 -0.00925
O3 5 0.538439 0.349583 0.597858 11.00000 0.03046 0.02414 =
0.02864 0.00237 -0.00573 -0.00097
H3 2 0.531218 0.273722 0.612474 11.00000 -1.50000
O4 5 0.586476 0.558821 0.541319 11.00000 0.03174 0.03694 =
0.03447 0.01288 -0.00649 -0.00702
O6 5 0.669992 0.328071 0.532534 11.00000 0.04626 0.04251 =
0.03314 -0.00006 0.00511 0.00476
O9 5 0.785023 0.303616 0.722532 11.00000 0.06034 0.03255 =
0.03233 -0.00547 0.00116 -0.00733
O2 5 0.507956 0.624338 0.890436 11.00000 0.05599 0.03972 =
0.03021 -0.00558 -0.00146 0.01318
AFIX 6
O14 5 0.647026 0.524802 0.288246 11.00000 0.05029 0.04951 =
0.04348 0.00270 0.00672 -0.00008
H14A 2 0.633007 0.515855 0.361958 11.00000 -1.50000
H14B 2 0.624476 0.577204 0.247038 11.00000 -1.50000
AFIX 0
O1 5 0.484889 0.570308 0.683896 11.00000 0.05235 0.05172 =
0.02682 -0.00423 -0.00446 0.02183
N7 4 0.759328 0.544622 0.552927 11.00000 0.02869 0.02781 =
0.02932 0.00569 0.00426 0.00145
AFIX 23
H7A 2 0.736707 0.480694 0.526268 11.00000 -1.20000
H7B 2 0.773626 0.530122 0.635701 11.00000 -1.20000
AFIX 0
O7 5 0.670779 0.136578 0.604986 11.00000 0.05710 0.03023 =
0.05366 -0.00586 0.00944 0.00957
AFIX 147
H7 2 0.659469 0.098157 0.667227 11.00000 -1.50000
AFIX 0
O10 5 0.788477 0.303661 0.934120 11.00000 0.06825 0.03719 =
0.03300 0.00717 0.00302 -0.00331
AFIX 6
O15 5 0.590488 0.677003 0.093676 11.00000 0.04813 0.04239 =
0.05065 -0.00023 -0.00434 0.00169
H15A 2 0.567869 0.641229 0.034498 11.00000 -1.50000
H15B 2 0.571066 0.730415 0.132922 11.00000 -1.50000
AFIX 0
N1 4 0.782716 0.456270 0.298004 11.00000 0.03131 0.03052 =
0.03383 -0.00277 -0.00005 -0.00473
AFIX 23
H1A 2 0.783710 0.376846 0.321444 11.00000 -1.20000
H1B 2 0.745317 0.480000 0.288731 11.00000 -1.20000
AFIX 0
N8 4 0.724554 0.653057 0.549582 11.00000 0.03555 0.03050 =
0.02635 0.00565 0.00639 0.00821
AFIX 43
H8 2 0.699347 0.662336 0.606306 11.00000 -1.20000
AFIX 0
N4 4 0.864761 0.411132 0.534656 11.00000 0.03339 0.02487 =
0.03206 -0.00578 -0.00194 0.00085
AFIX 23
H4A 2 0.837443 0.363299 0.565348 11.00000 -1.20000
H4B 2 0.883111 0.366516 0.477627 11.00000 -1.20000
AFIX 0
N10 4 0.791068 0.360033 0.829882 11.00000 0.03623 0.03073 =
0.03164 0.00113 -0.00207 0.00159
O8 5 0.799737 0.475282 0.829859 11.00000 0.08196 0.01893 =
0.04321 0.00117 -0.00579 -0.00461
N2 4 0.806823 0.468919 0.174915 11.00000 0.04774 0.04083 =
0.02251 -0.00886 -0.00025 -0.00862
AFIX 43
H2 2 0.786582 0.447700 0.103111 11.00000 -1.20000
AFIX 0
PART 1
O11A 5 0.917460 0.224394 0.368213 10.50000 0.03200 0.03688 =
0.04713 -0.00585 0.00346 -0.00598
PART 0
N11 4 0.966953 0.205507 0.434341 11.00000 0.03930 0.03599 =
0.05099 -0.00764 0.00542 0.00119
N5 4 0.905737 0.446549 0.640651 11.00000 0.04671 0.03045 =
0.03720 -0.00043 -0.01124 0.01175
AFIX 43
H5 2 0.926274 0.390669 0.683767 11.00000 -1.20000
AFIX 0
PART 1
O12A 5 0.971464 0.240029 0.542014 10.50000 0.06292 0.07732 =
0.03793 -0.01548 -0.01503 0.00284
PART 0
N3 4 0.883784 0.516851 0.058171 11.00000 0.05358 0.04047 =
0.02831 -0.00626 0.01031 -0.00798
AFIX 93
H3A 2 0.864128 0.490335 -0.012262 11.00000 -1.20000
H3B 2 0.918646 0.545588 0.054621 11.00000 -1.20000
AFIX 0
C7 1 0.609919 0.509023 0.645487 11.00000 0.02696 0.02706 =
0.02277 -0.00308 0.00315 0.00320
C6 1 0.580520 0.394718 0.699696 11.00000 0.02490 0.02470 =
0.02537 0.00103 -0.00395 -0.00007
PART 1
O13A 5 0.999581 0.114204 0.420503 10.50000 0.04104 0.06015 =
0.06051 -0.02409 0.00846 0.00339
PART 0
N9 4 0.695054 0.836279 0.457063 11.00000 0.05499 0.04247 =
0.03992 0.01254 0.01363 0.02121
AFIX 93
H9A 2 0.668771 0.842184 0.511769 11.00000 -1.20000
H9B 2 0.698370 0.893546 0.399600 11.00000 -1.20000
AFIX 0
N6 4 0.949633 0.592570 0.776928 11.00000 0.05571 0.04971 =
0.04684 -0.00369 -0.02006 -0.00036
AFIX 93
H6A 2 0.968543 0.534943 0.820948 11.00000 -1.20000
H6B 2 0.954741 0.668702 0.799993 11.00000 -1.20000
AFIX 0
C4 1 0.512037 0.552586 0.795378 11.00000 0.03458 0.03169 =
0.02721 0.00303 0.00076 0.00281
C8 1 0.625219 0.292448 0.733949 11.00000 0.03269 0.02762 =
0.02568 0.00218 -0.00029 0.00802
AFIX 23
H8A 2 0.653819 0.320826 0.803691 11.00000 -1.20000
H8B 2 0.605428 0.220686 0.766118 11.00000 -1.20000
AFIX 0
C1 1 0.860486 0.513448 0.171524 11.00000 0.03844 0.01975 =
0.03383 0.00022 -0.00076 -0.00066
C9 1 0.656565 0.255687 0.614788 11.00000 0.03008 0.03290 =
0.03094 -0.00282 -0.00528 0.00437
C5 1 0.550026 0.437153 0.819285 11.00000 0.02930 0.02719 =
0.02820 0.00298 0.00069 0.00474
AFIX 23
H5A 2 0.525603 0.370103 0.846255 11.00000 -1.20000
H5B 2 0.579699 0.453559 0.891480 11.00000 -1.20000
AFIX 0
C3 1 0.730110 0.739860 0.461273 11.00000 0.02985 0.03231 =
0.02615 -0.00066 0.00091 0.00605
C2 1 0.912942 0.564302 0.674447 11.00000 0.03373 0.04520 =
0.02542 -0.00031 0.00031 0.00209
PART 2
O12B 5 0.984029 0.269137 0.539089 10.50000 0.03976 0.04781 =
0.06698 -0.03001 -0.00860 0.00646
O11B 5 0.928914 0.246628 0.352806 10.50000 0.04570 0.05639 =
0.03914 0.00524 -0.00474 -0.01889
O13B 5 1.001149 0.134203 0.375607 10.50000 0.03937 0.06416 =
0.06703 -0.02856 0.02067 0.00500
HKLF 4
REM exp_1396_cono3_l1_t_a.res in P2(1)/c
REM R1 = 0.0545 for 3715 Fo > 4sig(Fo) and 0.0666 for all 4582 data
REM 395 parameters refined using 3 restraints
END
WGHT 0.1005 0.0000
REM Highest difference peak 0.921, deepest hole -0.799, 1-sigma level 0.115
Q1 1 0.4587 0.4936 0.5108 11.00000 0.05 0.92
Q2 1 0.7818 0.5565 0.4573 11.00000 0.05 0.90
Q3 1 0.8662 0.5623 0.4202 11.00000 0.05 0.72
Q4 1 0.8591 0.5815 0.3359 11.00000 0.05 0.68
Q5 1 0.7453 0.7199 0.3730 11.00000 0.05 0.61
Q6 1 0.8346 0.6775 0.5937 11.00000 0.05 0.60
Q7 1 0.9379 0.5801 0.3035 11.00000 0.05 0.58
Q8 1 0.8689 0.5597 0.2509 11.00000 0.05 0.56
Q9 1 0.8982 0.5593 0.3419 11.00000 0.05 0.52
Q10 1 0.5454 0.5434 0.5516 11.00000 0.05 0.52
Q11 1 0.9196 0.5543 0.3952 11.00000 0.05 0.48
Q12 1 0.9164 0.6764 0.5749 11.00000 0.05 0.48
Q13 1 0.8003 0.5289 0.5208 11.00000 0.05 0.47
Q14 1 0.8007 0.5133 0.3626 11.00000 0.05 0.47
Q15 1 0.5208 0.5183 0.5811 11.00000 0.05 0.46
Q16 1 0.8556 0.5504 0.5079 11.00000 0.05 0.45
Q17 1 0.6983 0.5591 0.7135 11.00000 0.05 0.44
Q18 1 0.8030 0.5910 0.5119 11.00000 0.05 0.43
Q19 1 0.8327 0.7408 0.3509 11.00000 0.05 0.43
Q20 1 0.8022 0.5844 0.3661 11.00000 0.05 0.43
;
_shelx_res_checksum 42593
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 0.82571(3) 0.55594(6) 0.44027(6) 0.02392(19) Uani d 1 . .
Co Co2 0.500000 0.500000 0.500000 0.0268(2) Uani d 1 . .
S S1 0.89780(4) 0.57221(10) 0.31121(9) 0.0299(3) Uani d 1 . .
S S3 0.78409(5) 0.72745(10) 0.35381(9) 0.0307(3) Uani d 1 . .
S S2 0.87457(5) 0.67648(10) 0.58544(9) 0.0320(3) Uani d 1 . .
O O5 0.65342(13) 0.5523(3) 0.7133(3) 0.0348(7) Uani d 1 . .
O O3 0.53844(12) 0.3496(3) 0.5979(3) 0.0283(6) Uani d 1 . .
H H3 0.5312(16) 0.2737(14) 0.612(4) 0.042 Uiso d 1 . .
O O4 0.58648(13) 0.5588(3) 0.5413(3) 0.0350(7) Uani d 1 . .
O O6 0.66999(14) 0.3281(3) 0.5325(3) 0.0405(8) Uani d 1 . .
O O9 0.78502(15) 0.3036(3) 0.7225(3) 0.0419(8) Uani d 1 . .
O O2 0.50796(15) 0.6243(3) 0.8904(3) 0.0423(8) Uani d 1 . .
O O14 0.64703(16) 0.5248(4) 0.2882(4) 0.0476(8) Uani d 1 . .
H H14A 0.633007 0.515855 0.361958 0.071 Uiso d 1 . .
H H14B 0.624476 0.577204 0.247038 0.071 Uiso d 1 . .
O O1 0.48489(15) 0.5703(3) 0.6839(3) 0.0441(8) Uani d 1 . .
N N7 0.75933(15) 0.5446(3) 0.5529(3) 0.0285(7) Uani d 1 . .
H H7A 0.736707 0.480694 0.526268 0.034 Uiso calc 1 . .
H H7B 0.773626 0.530122 0.635701 0.034 Uiso calc 1 . .
O O7 0.67078(16) 0.1366(3) 0.6050(4) 0.0467(8) Uani d 1 . .
H H7 0.659469 0.098157 0.667227 0.070 Uiso calc 1 . .
O O10 0.78848(16) 0.3037(3) 0.9341(3) 0.0463(8) Uani d 1 . .
O O15 0.59049(15) 0.6770(3) 0.0937(4) 0.0476(8) Uani d 1 . .
H H15A 0.567869 0.641229 0.034498 0.071 Uiso d 1 . .
H H15B 0.571066 0.730415 0.132922 0.071 Uiso d 1 . .
N N1 0.78272(16) 0.4563(3) 0.2980(3) 0.0321(8) Uani d 1 . .
H H1A 0.783710 0.376846 0.321444 0.038 Uiso calc 1 . .
H H1B 0.745317 0.480000 0.288731 0.038 Uiso calc 1 . .
N N8 0.72455(15) 0.6531(3) 0.5496(3) 0.0306(8) Uani d 1 . .
H H8 0.699347 0.662336 0.606306 0.037 Uiso calc 1 . .
N N4 0.86476(15) 0.4111(3) 0.5347(3) 0.0304(8) Uani d 1 . .
H H4A 0.837443 0.363299 0.565348 0.037 Uiso calc 1 . .
H H4B 0.883111 0.366516 0.477627 0.037 Uiso calc 1 . .
N N10 0.79107(16) 0.3600(3) 0.8299(3) 0.0332(8) Uani d 1 . .
O O8 0.79974(18) 0.4753(3) 0.8299(3) 0.0488(9) Uani d 1 . .
N N2 0.80682(18) 0.4689(4) 0.1749(3) 0.0373(9) Uani d 1 . .
H H2 0.786582 0.447700 0.103111 0.045 Uiso calc 1 . .
O O11A 0.9175(10) 0.224(2) 0.368(3) 0.039(4) Uani d 0.5 A 1
N N11 0.96695(17) 0.2055(4) 0.4343(4) 0.0420(9) Uani d 1 . .
N N5 0.90574(18) 0.4465(4) 0.6407(4) 0.0391(9) Uani d 1 . .
H H5 0.926274 0.390669 0.683767 0.047 Uiso calc 1 . .
O O12A 0.9715(11) 0.240(2) 0.542(2) 0.061(6) Uani d 0.5 A 1
N N3 0.88378(19) 0.5169(4) 0.0582(4) 0.0404(9) Uani d 1 . .
H H3A 0.864128 0.490335 -0.012262 0.048 Uiso calc 1 . .
H H3B 0.918646 0.545588 0.054621 0.048 Uiso calc 1 . .
C C7 0.60992(17) 0.5090(4) 0.6455(4) 0.0255(8) Uani d 1 . .
C C6 0.58052(17) 0.3947(4) 0.6997(4) 0.0254(8) Uani d 1 . .
O O13A 0.9996(14) 0.114(3) 0.4205(19) 0.054(5) Uani d 0.5 A 1
N N9 0.69505(18) 0.8363(4) 0.4571(4) 0.0452(10) Uani d 1 . .
H H9A 0.668771 0.842184 0.511769 0.054 Uiso calc 1 . .
H H9B 0.698370 0.893546 0.399600 0.054 Uiso calc 1 . .
N N6 0.94963(19) 0.5926(5) 0.7769(4) 0.0523(12) Uani d 1 . .
H H6A 0.968543 0.534943 0.820948 0.063 Uiso calc 1 . .
H H6B 0.954741 0.668702 0.799993 0.063 Uiso calc 1 . .
C C4 0.51204(19) 0.5526(4) 0.7954(4) 0.0313(9) Uani d 1 . .
C C8 0.62522(18) 0.2924(4) 0.7339(4) 0.0289(9) Uani d 1 . .
H H8A 0.653819 0.320826 0.803691 0.035 Uiso calc 1 . .
H H8B 0.605428 0.220686 0.766118 0.035 Uiso calc 1 . .
C C1 0.86049(19) 0.5134(4) 0.1715(4) 0.0309(9) Uani d 1 . .
C C9 0.65656(18) 0.2557(4) 0.6148(4) 0.0318(9) Uani d 1 . .
C C5 0.55003(18) 0.4372(4) 0.8193(4) 0.0284(9) Uani d 1 . .
H H5A 0.525603 0.370103 0.846255 0.034 Uiso calc 1 . .
H H5B 0.579699 0.453559 0.891480 0.034 Uiso calc 1 . .
C C3 0.73011(18) 0.7399(4) 0.4613(4) 0.0295(9) Uani d 1 . .
C C2 0.91294(19) 0.5643(4) 0.6744(4) 0.0349(10) Uani d 1 . .
O O12B 0.9840(10) 0.269(2) 0.539(3) 0.052(5) Uani d 0.5 A 2
O O11B 0.9289(11) 0.247(2) 0.353(3) 0.048(5) Uani d 0.5 A 2
O O13B 1.0011(14) 0.134(3) 0.3756(19) 0.056(5) Uani d 0.5 A 2
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 0.0275(4) 0.0221(3) 0.0217(3) -0.0001(2) -0.0001(2) 0.0010(2)
Co2 0.0268(5) 0.0280(5) 0.0242(5) 0.0007(4) -0.0048(4) 0.0018(4)
S1 0.0301(5) 0.0346(6) 0.0247(5) -0.0025(4) 0.0014(4) -0.0008(4)
S3 0.0378(6) 0.0268(5) 0.0279(5) 0.0031(4) 0.0052(4) 0.0073(4)
S2 0.0401(6) 0.0262(5) 0.0283(5) -0.0023(4) -0.0036(4) -0.0041(4)
O5 0.0328(16) 0.0409(18) 0.0291(15) -0.0093(13) -0.0050(12) -0.0017(13)
O3 0.0305(15) 0.0241(15) 0.0286(14) -0.0010(12) -0.0057(11) 0.0024(12)
O4 0.0317(16) 0.0369(18) 0.0345(16) -0.0070(13) -0.0065(12) 0.0129(13)
O6 0.0463(19) 0.0425(19) 0.0331(16) 0.0048(15) 0.0051(14) -0.0001(15)
O9 0.060(2) 0.0325(17) 0.0323(16) -0.0073(15) 0.0012(14) -0.0055(13)
O2 0.056(2) 0.0397(19) 0.0302(16) 0.0132(16) -0.0015(14) -0.0056(14)
O14 0.050(2) 0.050(2) 0.0435(19) -0.0001(16) 0.0067(16) 0.0027(16)
O1 0.052(2) 0.052(2) 0.0268(16) 0.0218(16) -0.0045(14) -0.0042(14)
N7 0.0287(18) 0.0278(18) 0.0293(17) 0.0015(14) 0.0043(14) 0.0057(14)
O7 0.057(2) 0.0302(18) 0.054(2) 0.0096(15) 0.0094(16) -0.0059(15)
O10 0.068(2) 0.0372(19) 0.0330(16) -0.0033(16) 0.0030(15) 0.0072(14)
O15 0.048(2) 0.042(2) 0.051(2) 0.0017(16) -0.0043(16) -0.0002(16)
N1 0.0313(19) 0.0305(19) 0.0338(19) -0.0047(15) -0.0001(15) -0.0028(15)
N8 0.0355(19) 0.0305(19) 0.0264(17) 0.0082(15) 0.0064(14) 0.0057(14)
N4 0.0334(19) 0.0249(18) 0.0321(18) 0.0008(14) -0.0019(14) -0.0058(14)
N10 0.036(2) 0.031(2) 0.0316(19) 0.0016(15) -0.0021(15) 0.0011(16)
O8 0.082(3) 0.0189(16) 0.0432(19) -0.0046(16) -0.0058(17) 0.0012(14)
N2 0.048(2) 0.041(2) 0.0225(17) -0.0086(17) -0.0003(15) -0.0089(16)
O11A 0.032(8) 0.037(8) 0.047(8) -0.006(6) 0.003(5) -0.006(6)
N11 0.039(2) 0.036(2) 0.051(3) 0.0012(18) 0.0054(19) -0.0076(19)
N5 0.047(2) 0.030(2) 0.037(2) 0.0117(17) -0.0112(17) -0.0004(16)
O12A 0.063(12) 0.077(14) 0.038(7) 0.003(8) -0.015(6) -0.015(7)
N3 0.054(2) 0.040(2) 0.0283(19) -0.0080(18) 0.0103(17) -0.0063(17)
C7 0.027(2) 0.027(2) 0.0228(19) 0.0032(16) 0.0032(16) -0.0031(16)
C6 0.0249(19) 0.025(2) 0.0254(19) -0.0001(16) -0.0040(15) 0.0010(16)
O13A 0.041(6) 0.060(10) 0.061(12) 0.003(6) 0.008(9) -0.024(9)
N9 0.055(3) 0.042(2) 0.040(2) 0.021(2) 0.0136(18) 0.0125(18)
N6 0.056(3) 0.050(3) 0.047(2) 0.000(2) -0.020(2) -0.004(2)
C4 0.035(2) 0.032(2) 0.027(2) 0.0028(18) 0.0008(17) 0.0030(17)
C8 0.033(2) 0.028(2) 0.0257(19) 0.0080(17) -0.0003(16) 0.0022(16)
C1 0.038(2) 0.020(2) 0.034(2) -0.0007(17) -0.0008(18) 0.0002(16)
C9 0.030(2) 0.033(2) 0.031(2) 0.0044(17) -0.0053(17) -0.0028(19)
C5 0.029(2) 0.027(2) 0.028(2) 0.0047(16) 0.0007(16) 0.0030(16)
C3 0.030(2) 0.032(2) 0.026(2) 0.0060(17) 0.0009(16) -0.0007(17)
C2 0.034(2) 0.045(3) 0.025(2) 0.0021(19) 0.0003(17) -0.0003(18)
O12B 0.040(8) 0.048(8) 0.067(8) 0.006(7) -0.009(6) -0.030(6)
O11B 0.046(10) 0.056(10) 0.039(7) -0.019(6) -0.005(7) 0.005(6)
O13B 0.039(5) 0.064(12) 0.067(13) 0.005(6) 0.021(10) -0.029(10)
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
S1 Co1 S3 . . 90.79(4) ?
S2 Co1 S1 . . 89.58(4) ?
S2 Co1 S3 . . 86.90(4) ?
N7 Co1 S1 . . 178.29(11) ?
N7 Co1 S3 . . 87.60(10) ?
N7 Co1 S2 . . 90.89(11) ?
N7 Co1 N4 . . 90.30(15) ?
N1 Co1 S1 . . 87.42(11) ?
N1 Co1 S3 . . 89.84(11) ?
N1 Co1 S2 . . 175.53(11) ?
N1 Co1 N7 . . 92.01(15) ?
N1 Co1 N4 . . 95.51(15) ?
N4 Co1 S1 . . 91.36(11) ?
N4 Co1 S3 . . 174.32(10) ?
N4 Co1 S2 . . 87.86(10) ?
O3 Co2 O3 3_666 . 180.0 ?
O3 Co2 O4 3_666 3_666 77.75(11) ?
O3 Co2 O4 . . 77.75(11) ?
O3 Co2 O4 3_666 . 102.25(11) ?
O3 Co2 O4 . 3_666 102.25(11) ?
O3 Co2 O1 3_666 3_666 87.18(12) ?
O3 Co2 O1 3_666 . 92.82(12) ?
O3 Co2 O1 . 3_666 92.82(12) ?
O3 Co2 O1 . . 87.18(12) ?
O4 Co2 O4 3_666 . 180.0 ?
O1 Co2 O4 3_666 . 93.37(14) ?
O1 Co2 O4 3_666 3_666 86.63(14) ?
O1 Co2 O4 . 3_666 93.36(14) ?
O1 Co2 O4 . . 86.64(14) ?
O1 Co2 O1 3_666 . 180.0 ?
C1 S1 Co1 . . 97.09(16) ?
C3 S3 Co1 . . 96.78(14) ?
C2 S2 Co1 . . 98.16(16) ?
Co2 O3 H3 . . 139.7(18) ?
C6 O3 Co2 . . 108.1(2) ?
C6 O3 H3 . . 109.2(16) ?
C7 O4 Co2 . . 111.1(3) ?
H14A O14 H14B . . 104.5 ?
C4 O1 Co2 . . 130.4(3) ?
Co1 N7 H7A . . 108.9 ?
Co1 N7 H7B . . 108.9 ?
H7A N7 H7B . . 107.8 ?
N8 N7 Co1 . . 113.1(2) ?
N8 N7 H7A . . 108.9 ?
N8 N7 H7B . . 108.9 ?
C9 O7 H7 . . 109.5 ?
H15A O15 H15B . . 109.4 ?
Co1 N1 H1A . . 109.1 ?
Co1 N1 H1B . . 109.1 ?
H1A N1 H1B . . 107.8 ?
N2 N1 Co1 . . 112.6(3) ?
N2 N1 H1A . . 109.1 ?
N2 N1 H1B . . 109.1 ?
N7 N8 H8 . . 119.4 ?
C3 N8 N7 . . 121.1(3) ?
C3 N8 H8 . . 119.4 ?
Co1 N4 H4A . . 109.0 ?
Co1 N4 H4B . . 109.0 ?
H4A N4 H4B . . 107.8 ?
N5 N4 Co1 . . 113.0(3) ?
N5 N4 H4A . . 109.0 ?
N5 N4 H4B . . 109.0 ?
O9 N10 O8 . . 119.1(4) ?
O10 N10 O9 . . 120.3(4) ?
O10 N10 O8 . . 120.6(4) ?
N1 N2 H2 . . 120.2 ?
C1 N2 N1 . . 119.7(3) ?
C1 N2 H2 . . 120.2 ?
O12A N11 O11A . . 116.5(18) ?
O12A N11 O13A . . 111.1(18) ?
O13A N11 O11A . . 125.0(18) ?
O11B N11 O12B . . 120.3(18) ?
O11B N11 O13B . . 109.0(18) ?
O13B N11 O12B . . 123.4(17) ?
N4 N5 H5 . . 119.5 ?
C2 N5 N4 . . 121.0(3) ?
C2 N5 H5 . . 119.5 ?
H3A N3 H3B . . 120.0 ?
C1 N3 H3A . . 120.0 ?
C1 N3 H3B . . 120.0 ?
O5 C7 O4 . . 124.0(4) ?
O5 C7 C6 . . 117.1(3) ?
O4 C7 C6 . . 118.6(3) ?
O3 C6 C7 . . 107.5(3) ?
O3 C6 C8 . . 108.1(3) ?
O3 C6 C5 . . 110.7(3) ?
C8 C6 C7 . . 111.0(3) ?
C8 C6 C5 . . 112.4(3) ?
C5 C6 C7 . . 107.1(3) ?
H9A N9 H9B . . 120.0 ?
C3 N9 H9A . . 120.0 ?
C3 N9 H9B . . 120.0 ?
H6A N6 H6B . . 120.0 ?
C2 N6 H6A . . 120.0 ?
C2 N6 H6B . . 120.0 ?
O2 C4 O1 . . 122.6(4) ?
O2 C4 C5 . . 117.7(4) ?
O1 C4 C5 . . 119.6(4) ?
C6 C8 H8A . . 109.4 ?
C6 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C9 C8 C6 . . 111.3(3) ?
C9 C8 H8A . . 109.4 ?
C9 C8 H8B . . 109.4 ?
N2 C1 S1 . . 120.3(3) ?
N3 C1 S1 . . 120.5(3) ?
N3 C1 N2 . . 119.1(4) ?
O6 C9 O7 . . 119.5(4) ?
O6 C9 C8 . . 123.8(4) ?
O7 C9 C8 . . 116.7(4) ?
C6 C5 H5A . . 108.7 ?
C6 C5 H5B . . 108.7 ?
C4 C5 C6 . . 114.4(3) ?
C4 C5 H5A . . 108.7 ?
C4 C5 H5B . . 108.7 ?
H5A C5 H5B . . 107.6 ?
N8 C3 S3 . . 119.9(3) ?
N9 C3 S3 . . 120.7(3) ?
N9 C3 N8 . . 119.4(4) ?
N5 C2 S2 . . 119.9(3) ?
N6 C2 S2 . . 121.1(4) ?
N6 C2 N5 . . 119.0(4) ?
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 S1 . 2.2112(12) ?
Co1 S3 . 2.2265(11) ?
Co1 S2 . 2.1967(11) ?
Co1 N7 . 1.992(3) ?
Co1 N1 . 1.991(3) ?
Co1 N4 . 2.002(4) ?
Co2 O3 . 2.060(3) ?
Co2 O3 3_666 2.060(3) ?
Co2 O4 . 2.084(3) ?
Co2 O4 3_666 2.084(3) ?
Co2 O1 . 2.081(3) ?
Co2 O1 3_666 2.081(3) ?
S1 C1 . 1.712(4) ?
S3 C3 . 1.731(4) ?
S2 C2 . 1.707(5) ?
O5 C7 . 1.249(5) ?
O3 H3 . 0.852(9) ?
O3 C6 . 1.434(4) ?
O4 C7 . 1.264(5) ?
O6 C9 . 1.207(5) ?
O9 N10 . 1.249(5) ?
O2 C4 . 1.251(5) ?
O14 H14A . 0.8497 ?
O14 H14B . 0.8500 ?
O1 C4 . 1.258(5) ?
N7 H7A . 0.8900 ?
N7 H7B . 0.8900 ?
N7 N8 . 1.414(5) ?
O7 H7 . 0.8200 ?
O7 C9 . 1.333(5) ?
O10 N10 . 1.231(5) ?
O15 H15A . 0.8502 ?
O15 H15B . 0.8506 ?
N1 H1A . 0.8900 ?
N1 H1B . 0.8900 ?
N1 N2 . 1.424(5) ?
N8 H8 . 0.8600 ?
N8 C3 . 1.314(5) ?
N4 H4A . 0.8900 ?
N4 H4B . 0.8900 ?
N4 N5 . 1.416(5) ?
N10 O8 . 1.260(5) ?
N2 H2 . 0.8600 ?
N2 C1 . 1.322(6) ?
O11A N11 . 1.28(3) ?
N11 O12A . 1.15(2) ?
N11 O13A . 1.25(3) ?
N11 O12B . 1.30(2) ?
N11 O11B . 1.23(3) ?
N11 O13B . 1.29(3) ?
N5 H5 . 0.8600 ?
N5 C2 . 1.324(6) ?
N3 H3A . 0.8600 ?
N3 H3B . 0.8600 ?
N3 C1 . 1.318(6) ?
C7 C6 . 1.533(6) ?
C6 C8 . 1.524(5) ?
C6 C5 . 1.530(6) ?
N9 H9A . 0.8600 ?
N9 H9B . 0.8600 ?
N9 C3 . 1.313(6) ?
N6 H6A . 0.8600 ?
N6 H6B . 0.8600 ?
N6 C2 . 1.314(6) ?
C4 C5 . 1.526(6) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C8 C9 . 1.520(6) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
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
O14 H14B O15 . 0.85 2.00 2.798(5) 157.0
N7 H7A O6 . 0.89 2.25 3.100(5) 159.3
N7 H7B O8 . 0.89 2.10 2.983(5) 172.3
O7 H7 O14 4_566 0.82 1.85 2.648(5) 163.2
O15 H15A O2 1_554 0.85 1.92 2.730(5) 158.3
O15 H15B O4 4_575 0.85 2.50 2.902(5) 110.1
N1 H1A O9 4_565 0.89 2.20 2.912(5) 137.1
N1 H1A O10 4_565 0.89 2.26 3.128(5) 165.1
N1 H1B O14 . 0.89 2.30 3.185(5) 172.4
N8 H8 O5 . 0.86 1.98 2.670(5) 136.4
N4 H4A O9 . 0.89 2.19 3.000(5) 151.7
N4 H4A O10 4_565 0.89 2.45 3.024(5) 122.3
N4 H4B O11A . 0.89 2.09 2.96(3) 165.6
N4 H4B O12A . 0.89 2.48 3.06(3) 123.3
N4 H4B O12B . 0.89 2.56 3.13(2) 122.1
N4 H4B O11B . 0.89 2.15 3.04(3) 175.0
N2 H2 O10 1_554 0.86 2.32 3.032(5) 139.8
N5 H5 O11A 4_566 0.86 2.28 2.96(3) 135.9
N5 H5 O12A . 0.86 2.47 2.92(3) 113.7
N5 H5 O12B . 0.86 2.45 2.88(2) 111.6
N5 H5 O11B 4_566 0.86 2.27 3.02(3) 145.2
N3 H3A O8 1_554 0.86 2.08 2.913(5) 161.4
N3 H3B O13A 2_755 0.86 2.01 2.86(3) 170.3
N3 H3B O13B 2_755 0.86 2.13 2.94(3) 157.1
N9 H9A O15 4_576 0.86 2.06 2.883(6) 160.8
N9 H9B O5 4_575 0.86 2.15 2.844(5) 136.9
N6 H6A O13A 4_566 0.86 2.00 2.85(3) 170.3
N6 H6A O13B 4_566 0.86 2.03 2.86(3) 161.4
N6 H6B O12A 2_756 0.86 2.35 2.93(3) 124.8
N6 H6B O12B 2_756 0.86 2.32 2.99(3) 134.2
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 S1 C1 N2 . . . . -4.9(4) ?
Co1 S1 C1 N3 . . . . 172.1(3) ?
Co1 S3 C3 N8 . . . . -4.3(4) ?
Co1 S3 C3 N9 . . . . 174.6(4) ?
Co1 S2 C2 N5 . . . . 0.1(4) ?
Co1 S2 C2 N6 . . . . -179.7(4) ?
Co1 N7 N8 C3 . . . . 12.1(5) ?
Co1 N1 N2 C1 . . . . 17.5(5) ?
Co1 N4 N5 C2 . . . . 3.9(6) ?
Co2 O3 C6 C7 . . . . -37.4(3) ?
Co2 O3 C6 C8 . . . . -157.3(3) ?
Co2 O3 C6 C5 . . . . 79.3(3) ?
Co2 O4 C7 O5 . . . . -158.1(3) ?
Co2 O4 C7 C6 . . . . 16.3(4) ?
Co2 O1 C4 O2 . . . . 160.6(4) ?
Co2 O1 C4 C5 . . . . -21.6(7) ?
O5 C7 C6 O3 . . . . -170.8(3) ?
O5 C7 C6 C8 . . . . -52.8(5) ?
O5 C7 C6 C5 . . . . 70.2(4) ?
O3 C6 C8 C9 . . . . 59.8(4) ?
O3 C6 C5 C4 . . . . -68.1(4) ?
O4 C7 C6 O3 . . . . 14.4(5) ?
O4 C7 C6 C8 . . . . 132.4(4) ?
O4 C7 C6 C5 . . . . -104.6(4) ?
O2 C4 C5 C6 . . . . -147.9(4) ?
O1 C4 C5 C6 . . . . 34.2(6) ?
N7 N8 C3 S3 . . . . -4.4(5) ?
N7 N8 C3 N9 . . . . 176.6(4) ?
N1 N2 C1 S1 . . . . -7.5(6) ?
N1 N2 C1 N3 . . . . 175.4(4) ?
N4 N5 C2 S2 . . . . -2.6(6) ?
N4 N5 C2 N6 . . . . 177.1(4) ?
C7 C6 C8 C9 . . . . -57.8(4) ?
C7 C6 C5 C4 . . . . 48.8(4) ?
C6 C8 C9 O6 . . . . 36.7(6) ?
C6 C8 C9 O7 . . . . -145.1(4) ?
C8 C6 C5 C4 . . . . 170.9(4) ?
C5 C6 C8 C9 . . . . -177.7(3) ?