#------------------------------------------------------------------------------
#$Date: 2024-09-21 05:24:38 +0300 (Sat, 21 Sep 2024) $
#$Revision: 294841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023252.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_2023252
loop_
_publ_author_name
'Temesgen, Ayalew W.'
'Tskhovrebov, Alexander G.'
'Artemjev, Alexey A.'
'Kubasov, Alexey S.'
'Novikov, Alexander S.'
'Borisov, Alexander V.'
'Kirichuk, Anatoly A.'
'Kritchenkov, Andreii S.'
'Le, Tuan Anh'
_publ_section_title
;
Coupling between 2-pyridylselenyl chloride and phenylselenocyanate:
synthesis, crystal structure and non-covalent interactions
;
_journal_coeditor_code JW2003
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024008831
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C12 H9 N2 Se2 + , Cl - , 0.352C H2 Cl2'
_chemical_formula_moiety 'C12 H9 N2 Se2, 0.352(C H2 Cl2), Cl'
_chemical_formula_sum 'C12.35 H9.7 Cl1.7 N2 Se2'
_chemical_formula_weight 404.50
_chemical_name_systematic
;
3-(Phenylselanyl)[1,2,4]selenadiazolo[4,5-a]pyridin-4-ylium chloride
dichloromethane
;
_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
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 115.337(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.087(3)
_cell_length_b 11.758(5)
_cell_length_c 11.991(3)
_cell_measurement_reflns_used 3887
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 28.005
_cell_measurement_theta_min 2.564
_cell_volume 1412.8(8)
_computing_cell_refinement
;
SAINT V8.40A (Bruker, 2019)
;
_computing_data_collection
;
APEX2 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT V8.40A (Bruker, 2019)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type 'Bruker D8 Venture'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0384
_diffrn_reflns_av_unetI/netI 0.0587
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 7927
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.999
_diffrn_reflns_theta_min 2.032
_exptl_absorpt_coefficient_mu 5.539
_exptl_absorpt_correction_T_max 0.7457
_exptl_absorpt_correction_T_min 0.4656
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.902
_exptl_crystal_description block
_exptl_crystal_F_000 779
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.100
_exptl_crystal_size_min 0.080
_refine_diff_density_max 1.500
_refine_diff_density_min -0.915
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.062
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 182
_refine_ls_number_reflns 3394
_refine_ls_number_restraints 20
_refine_ls_restrained_S_all 1.064
_refine_ls_R_factor_all 0.0634
_refine_ls_R_factor_gt 0.0432
_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^)+(0.0153P)^2^+6.8557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0826
_refine_ls_wR_factor_ref 0.0881
_reflns_number_gt 2649
_reflns_number_total 3394
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jw2003.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C12.35 H9.70 Cl1.70 N2 Se2'
_cod_database_code 2023252
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.404
_shelx_estimated_absorpt_t_max 0.666
_shelx_hkl_file
;
-1 0 0 1379.80 34.69
2 0 0 527.11 16.35
-2 0 0 510.80 15.94
3 0 0 7297.68 177.66
-3 0 0 7140.56 176.90
-4 0 0 5.84 3.55
4 0 0 -1.08 3.19
5 0 0 1307.59 41.03
-5 0 0 1254.01 39.43
6 0 0 838.00 31.79
7 0 0 196.15 16.44
8 0 0 890.14 37.97
9 0 0 99.64 15.99
10 0 0 85.07 17.59
11 0 0 -9.66 15.56
12 0 0 78.94 23.45
13 0 0 35.16 24.89
0 1 0 0.37 0.50
1 -1 0 2796.94 67.45
-1 -1 0 2696.05 67.95
1 1 0 2618.51 67.85
-1 1 0 2901.81 68.11
-2 -1 0 1357.81 36.70
2 -1 0 1342.92 36.05
-2 1 0 1389.93 35.92
2 1 0 1338.82 36.70
-3 -1 0 1307.01 38.61
3 -1 0 1360.92 38.43
3 1 0 1465.70 41.36
-3 1 0 1362.54 37.85
4 -1 0 2230.98 61.27
-4 -1 0 2286.19 61.61
-4 1 0 2217.60 60.10
4 1 0 2212.76 61.88
-5 -1 0 149.17 11.42
5 -1 0 154.77 11.50
5 1 0 138.12 11.40
-5 1 0 147.71 10.64
6 -1 0 160.31 13.32
6 1 0 165.63 13.59
7 -1 0 806.23 32.92
7 1 0 794.38 33.23
8 -1 0 180.92 20.80
8 1 0 209.88 18.81
9 -1 0 112.99 16.49
9 1 0 108.52 16.89
10 -1 0 58.29 15.96
10 1 0 64.52 16.81
11 -1 0 3.79 16.20
11 1 0 16.81 16.60
12 -1 0 79.02 22.68
12 1 0 121.32 24.54
13 -1 0 436.93 43.19
13 1 0 487.36 44.91
0 -2 0 376.63 11.49
0 2 0 367.25 11.37
-1 -2 0 257.25 9.75
-1 -2 0 254.82 10.46
-1 2 0 260.13 9.02
-1 2 0 276.71 9.12
1 2 0 260.34 9.51
2 -2 0 192.45 8.27
-2 -2 0 193.96 8.96
2 2 0 184.87 8.80
-2 2 0 194.44 8.06
-3 -2 0 1331.31 37.96
3 -2 0 1287.36 36.84
-3 2 0 1323.29 36.25
3 2 0 1259.23 37.81
4 -2 0 779.18 28.47
-4 -2 0 760.56 26.92
4 2 0 813.41 27.61
-4 2 0 805.36 25.50
5 -2 0 804.83 28.63
5 2 0 815.24 29.76
-5 2 0 759.02 26.80
6 -2 0 44.04 8.39
6 2 0 37.42 9.04
7 -2 0 68.60 11.30
7 2 0 70.39 11.98
8 -2 0 509.51 28.02
8 2 0 548.20 28.85
9 -2 0 462.24 28.70
9 2 0 418.65 29.10
10 -2 0 219.43 24.70
10 2 0 215.17 24.77
11 -2 0 44.62 18.14
12 2 0 14.14 18.89
13 -2 0 41.97 26.64
13 2 0 5.83 23.45
0 -3 0 1.28 1.94
0 3 0 -0.09 1.81
0 3 0 3.56 2.72
-1 -3 0 3039.06 77.96
-1 -3 0 2961.42 79.35
1 -3 0 3095.27 76.99
1 3 0 3158.14 79.88
1 3 0 3007.27 77.59
-1 3 0 3127.90 76.73
-2 -3 0 1004.33 30.99
-2 -3 0 1054.55 32.51
2 -3 0 1038.10 29.51
-2 3 0 1059.34 29.48
3 -3 0 51.86 5.99
-3 -3 0 77.44 8.53
3 3 0 66.67 7.41
-3 3 0 58.65 6.30
-4 -3 0 61.29 8.60
-4 3 0 70.64 7.52
4 3 0 61.63 7.84
5 -3 0 950.12 32.16
5 3 0 937.34 33.55
-5 3 0 932.83 32.74
6 -3 0 325.78 18.28
-6 3 0 295.67 16.40
6 3 0 280.37 18.24
7 -3 0 1218.64 43.46
7 3 0 1209.95 45.19
8 -3 0 802.76 35.61
8 3 0 783.62 36.20
9 -3 0 140.11 19.10
9 3 0 78.42 16.18
10 -3 0 56.37 16.45
10 3 0 57.84 15.64
11 -3 0 -2.04 17.04
11 3 0 -8.32 15.80
12 -3 0 76.37 26.12
12 3 0 68.73 22.46
0 -4 0 6084.63 149.39
0 4 0 5962.30 148.83
0 4 0 6112.74 152.22
-1 -4 0 75.38 7.94
-1 -4 0 71.27 6.21
1 -4 0 71.31 5.97
-1 4 0 83.92 5.93
1 4 0 83.91 6.40
1 4 0 85.34 8.01
-2 -4 0 839.29 27.96
-2 -4 0 856.97 29.73
2 4 0 866.92 27.45
-2 4 0 869.27 26.15
-2 4 0 874.35 26.25
-3 -4 0 2.78 6.42
3 -4 0 -1.09 3.68
-3 -4 0 2.48 4.63
3 4 0 -3.65 2.96
-3 4 0 3.60 3.88
4 4 0 1294.99 42.12
-4 4 0 1383.77 39.40
5 -4 0 -6.87 5.31
5 4 0 -0.19 5.45
6 -4 0 1389.38 44.45
-6 4 0 1291.68 41.36
6 4 0 1291.32 45.58
7 -4 0 148.20 15.61
7 4 0 143.07 16.85
8 -4 0 475.50 27.37
8 4 0 424.77 27.90
9 -4 0 13.74 13.16
9 4 0 9.77 12.01
10 -4 0 295.06 27.95
10 4 0 253.28 26.68
11 -4 0 49.63 19.73
11 4 0 1.83 17.10
12 -4 0 204.18 28.48
12 4 0 133.25 28.60
0 -5 0 -5.26 3.23
0 5 0 1.77 3.25
0 5 0 11.57 5.06
1 -5 0 20.21 4.84
-1 -5 0 22.64 5.39
-1 -5 0 29.41 6.73
-1 5 0 19.36 4.37
1 5 0 29.07 5.28
1 5 0 31.59 6.97
-2 -5 0 1059.47 34.08
-2 -5 0 1061.29 36.16
-2 5 0 1051.54 31.91
2 5 0 1032.20 33.00
-2 5 0 1044.43 31.29
-3 -5 0 4146.75 112.79
-3 -5 0 4304.36 114.54
-3 5 0 4299.92 107.05
3 5 0 3969.55 109.21
-3 5 0 4220.05 107.13
-4 -5 0 896.94 35.39
4 -5 0 898.77 29.85
4 5 0 865.47 31.93
-4 5 0 869.81 29.00
5 -5 0 777.96 28.48
-5 5 0 668.25 34.92
5 5 0 753.42 30.08
6 -5 0 247.30 17.27
6 5 0 257.10 18.35
-6 5 0 230.99 15.27
7 -5 0 64.00 12.36
7 5 0 61.58 12.28
8 -5 0 105.56 15.84
8 5 0 108.82 17.12
9 -5 0 361.71 26.87
9 5 0 279.69 28.03
10 -5 0 12.24 16.39
10 5 0 32.08 16.04
11 -5 0 529.89 39.33
11 5 0 629.74 42.39
12 -5 0 -2.15 23.56
12 5 0 29.04 21.68
0 -6 0 9.21 5.10
0 6 0 14.56 6.48
0 6 0 10.60 4.36
-1 -6 0 503.92 20.33
1 -6 0 511.95 20.01
1 6 0 484.16 19.68
1 6 0 521.72 23.48
-2 -6 0 3.55 5.58
-2 -6 0 18.41 7.84
-2 6 0 15.25 4.40
2 6 0 10.04 6.65
-2 6 0 11.90 5.45
2 6 0 4.34 4.69
-3 -6 0 792.47 32.32
-3 6 0 776.00 26.36
-3 6 0 726.83 27.72
3 6 0 763.35 28.26
-4 6 0 1085.99 35.23
4 6 0 1071.15 37.99
-4 6 0 1140.33 35.30
-5 6 0 459.36 20.11
5 6 0 434.89 23.35
6 -6 0 10.11 8.36
-6 6 0 20.64 8.26
6 6 0 5.29 8.15
7 -6 0 71.65 13.13
7 6 0 80.19 14.87
8 -6 0 410.82 25.43
8 6 0 291.96 26.08
9 6 0 500.55 34.40
10 -6 0 363.48 31.92
10 6 0 398.33 32.91
11 -6 0 57.23 22.28
11 6 0 88.25 22.68
12 -6 0 -1.40 24.98
12 6 0 21.75 23.25
0 -7 0 2.25 5.97
0 7 0 1.25 5.03
0 7 0 0.82 6.79
1 -7 0 771.46 27.52
-1 -7 0 739.92 28.27
1 7 0 742.72 31.44
1 7 0 726.26 26.68
-1 7 0 736.22 25.54
-2 -7 0 -0.06 8.04
2 7 0 5.66 5.19
2 7 0 -6.78 7.00
-2 7 0 -4.02 6.61
-2 7 0 2.97 4.73
-3 7 0 276.19 14.60
-3 7 0 269.15 15.76
3 7 0 285.16 16.71
-4 7 0 113.65 11.46
4 7 0 91.92 12.37
-4 7 0 115.03 11.55
-5 7 0 957.14 33.63
-5 7 0 977.19 32.82
5 7 0 881.98 36.47
-6 7 0 271.02 19.29
-6 7 0 302.81 18.62
6 7 0 261.81 20.73
7 7 0 8.74 10.68
8 -7 0 11.78 11.78
8 7 0 -0.72 12.12
9 7 0 74.49 21.00
10 -7 0 6.93 17.91
10 7 0 50.41 19.49
11 -7 0 198.71 27.95
11 7 0 150.26 28.15
0 -8 0 156.78 14.47
0 8 0 148.40 12.13
0 8 0 162.46 15.85
1 -8 0 965.76 33.94
-1 8 0 903.36 36.97
-1 8 0 934.44 31.56
1 8 0 927.38 37.08
1 8 0 928.22 32.35
-2 8 0 2468.06 67.25
2 8 0 2381.24 74.29
-2 8 0 2536.82 70.04
2 8 0 2380.27 70.04
3 8 0 21.88 7.89
-3 8 0 22.28 6.89
-3 8 0 42.39 10.50
-4 8 0 2691.74 73.79
4 8 0 2674.36 78.79
-4 8 0 2578.89 72.98
5 8 0 1787.45 59.94
-5 8 0 1804.33 54.24
-5 8 0 1811.00 54.24
-6 8 0 35.34 11.18
-6 8 0 66.36 12.41
6 8 0 104.65 16.22
7 8 0 2.85 11.65
-7 8 0 20.00 11.35
8 8 0 61.93 16.58
-8 8 0 103.66 17.86
9 8 0 78.53 19.48
-9 8 0 15.34 18.01
10 8 0 304.32 31.73
11 8 0 5.16 21.82
0 9 0 8.37 9.32
0 9 0 1.30 6.40
1 -9 0 759.86 32.55
1 9 0 773.32 29.80
-1 9 0 842.09 29.47
1 9 0 741.60 34.75
-1 9 0 732.56 34.82
-2 9 0 7.45 6.89
-2 9 0 5.43 10.60
2 9 0 6.14 10.53
2 9 0 11.00 7.36
-3 9 0 997.62 36.61
-3 9 0 1059.83 34.67
-4 9 0 211.82 18.44
-4 9 0 225.63 15.31
4 9 0 212.69 18.21
-5 9 0 526.32 23.79
5 9 0 479.77 28.33
-5 9 0 510.63 25.18
-6 9 0 185.21 18.16
6 9 0 166.68 19.87
-7 9 0 -3.07 12.37
7 9 0 -0.09 12.73
8 9 0 49.99 16.56
-8 9 0 65.36 17.69
-9 9 0 312.42 27.91
9 9 0 260.71 30.27
-10 9 0 -29.11 22.37
10 9 0 14.75 21.87
0 10 0 940.06 34.35
0 10 0 982.85 42.23
-1 10 0 22.08 12.40
1 10 0 31.15 13.38
1 10 0 28.16 9.33
-1 10 0 31.35 9.66
2 10 0 -2.51 8.56
-2 10 0 0.63 7.94
-2 10 0 21.99 13.38
2 10 0 7.52 11.11
3 10 0 117.28 15.06
-3 10 0 109.18 17.48
-3 10 0 138.28 13.11
-4 10 0 28.54 13.57
4 10 0 23.37 10.28
-4 10 0 25.22 8.99
5 10 0 106.01 16.75
-5 10 0 127.08 13.78
-5 10 0 128.22 19.22
-6 10 0 105.09 14.43
6 10 0 108.68 17.63
-7 10 0 23.74 13.35
-8 10 0 119.81 18.96
8 10 0 134.23 23.07
9 10 0 25.67 19.26
-9 10 0 86.98 20.87
10 10 0 47.43 21.14
0 11 0 -6.97 8.13
0 11 0 4.10 14.02
1 11 0 162.31 21.29
-1 11 0 138.66 14.57
-1 11 0 135.02 20.85
2 11 0 65.51 12.64
-2 11 0 109.71 19.10
-2 11 0 60.55 10.40
2 11 0 85.96 17.68
-3 11 0 793.29 30.75
3 11 0 788.49 35.34
4 11 0 120.68 17.65
-4 11 0 125.75 13.65
-5 11 0 129.85 14.60
5 11 0 121.07 19.13
-6 11 0 286.52 20.94
6 11 0 288.02 28.68
-7 11 0 102.51 16.69
7 11 0 144.21 23.66
8 11 0 145.35 24.69
-8 11 0 206.64 21.26
9 11 0 119.76 25.39
0 12 0 130.30 22.55
-1 12 0 69.33 19.84
1 12 0 48.52 12.14
-1 12 0 60.54 12.19
1 12 0 61.30 19.35
2 12 0 953.31 40.21
-2 12 0 940.77 48.12
-2 12 0 1033.53 36.96
2 12 0 966.64 46.27
-3 12 0 132.83 15.27
-3 12 0 94.62 22.28
3 12 0 137.17 17.88
-4 12 0 446.70 23.65
4 12 0 441.51 30.21
-5 12 0 349.35 22.28
5 12 0 324.93 29.11
6 12 0 17.66 17.38
-6 12 0 24.72 12.85
7 12 0 0.79 17.06
-7 12 0 9.40 14.32
8 12 0 250.45 32.57
0 13 0 -13.28 19.33
0 13 0 18.98 10.96
-1 13 0 1218.65 48.01
1 13 0 1163.84 54.65
1 13 0 1113.51 44.13
-1 13 0 1073.90 54.39
2 13 0 382.83 26.91
-2 13 0 361.31 22.70
-2 13 0 326.53 34.17
3 13 0 -8.29 13.27
-3 13 0 19.07 21.25
-3 13 0 9.38 11.14
-4 13 0 49.87 12.97
4 13 0 12.10 15.57
-4 13 0 38.95 22.91
5 13 0 358.88 32.85
-5 13 0 398.58 24.66
6 13 0 -9.46 18.04
7 13 0 208.99 28.20
0 14 0 449.01 40.05
0 14 0 446.62 27.98
-1 14 0 54.41 13.82
-1 14 0 12.96 25.08
1 14 0 17.85 13.86
1 14 0 87.14 25.34
-2 14 0 60.08 15.27
2 14 0 41.25 16.32
-2 14 0 29.19 26.16
3 14 0 293.64 27.58
-3 14 0 169.42 17.60
-4 14 0 130.43 30.21
4 14 0 94.42 20.13
-4 14 0 124.66 16.40
-5 14 0 93.54 30.01
5 14 0 80.79 23.12
0 15 0 -2.61 34.76
0 15 0 7.84 15.76
-1 15 0 7.70 31.31
1 15 0 9.33 16.38
-1 15 0 22.50 16.26
1 15 0 4.58 26.20
-2 15 0 -3.87 15.08
-2 15 0 12.74 27.32
2 15 0 -2.38 17.71
-3 15 0 121.92 35.65
3 15 0 143.33 23.84
13 0 -1 -22.97 20.91
12 0 -1 25.35 27.74
11 0 -1 -15.49 13.88
10 0 -1 1.35 11.93
9 0 -1 -12.52 9.03
8 0 -1 14.40 8.91
7 0 -1 -0.70 6.11
6 0 -1 1.31 5.28
-6 0 1 -0.74 5.80
5 0 -1 1.93 3.78
-5 0 1 4.20 4.57
-4 0 1 -3.47 2.85
-3 0 1 1.21 2.06
3 0 -1 -0.60 1.73
2 0 -1 0.40 1.10
-2 0 1 0.84 1.41
0 0 1 -1.35 0.83
1 0 1 1.08 1.73
-1 0 -1 -0.22 1.44
-2 0 -1 1.33 2.24
2 0 1 -0.82 2.10
-3 0 -1 -3.56 2.81
3 0 1 -4.48 2.89
4 0 1 1.53 4.62
-4 0 -1 1.42 3.99
5 0 1 0.03 5.23
6 0 1 -4.78 6.16
7 0 1 -7.35 7.42
8 0 1 -11.23 9.78
9 0 1 21.48 13.07
10 0 1 2.40 15.00
11 0 1 -24.82 31.26
12 0 1 0.44 21.94
13 -1 -1 7.35 22.35
13 1 -1 33.56 22.97
12 -1 -1 237.62 28.66
12 1 -1 226.15 29.01
11 -1 -1 219.77 25.52
11 1 -1 276.19 27.49
10 -1 -1 11.20 12.65
10 1 -1 25.71 13.49
9 -1 -1 47.65 12.30
9 1 -1 27.64 11.77
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3 -3 -13 273.89 31.42
3 3 -13 235.54 30.81
2 -3 -13 618.73 42.14
2 3 -13 516.41 41.76
1 3 -13 34.34 20.78
0 3 13 23.75 22.33
0 3 -13 27.42 21.65
1 3 13 12.22 24.83
-1 3 -13 14.92 25.41
-11 4 13 13.52 25.20
11 4 -13 33.26 20.02
10 -4 -13 101.25 14.01
10 4 -13 81.15 19.42
-10 4 13 82.68 26.88
9 -4 -13 227.88 20.47
-9 4 13 204.47 30.88
9 4 -13 255.86 28.24
8 -4 -13 205.09 21.73
-8 4 13 195.82 30.76
8 4 -13 220.13 27.32
7 -4 -13 19.88 13.44
-7 4 13 38.17 21.57
7 4 -13 -19.94 15.55
6 -4 -13 18.70 15.51
-6 4 13 38.06 21.41
6 4 -13 13.16 17.69
5 -4 -13 230.29 26.08
5 4 -13 241.99 29.74
-5 4 13 292.96 32.38
4 -4 -13 170.61 24.60
4 4 -13 164.37 28.38
3 -4 -13 -9.45 18.42
3 4 -13 -1.45 17.50
2 -4 -13 174.55 27.24
2 4 -13 172.28 29.11
-1 4 13 502.18 54.71
1 4 -13 476.47 43.27
0 4 -13 287.69 37.79
0 4 13 357.71 41.05
-1 4 -13 62.13 28.14
1 4 13 55.69 27.58
11 5 -13 14.56 19.81
-11 5 13 -2.40 26.61
10 5 -13 41.34 19.87
-10 5 13 54.22 26.75
9 -5 -13 4.41 13.13
9 5 -13 8.47 17.14
-9 5 13 -8.25 22.29
8 -5 -13 10.79 11.97
-8 5 13 -9.60 22.51
8 5 -13 28.17 18.88
7 -5 -13 324.68 25.11
7 5 -13 322.26 31.58
-7 5 13 430.69 64.29
6 -5 -13 394.00 28.92
-6 5 13 425.64 43.84
6 5 -13 430.20 37.13
5 -5 -13 -10.34 16.84
5 5 -13 18.73 19.12
-5 5 13 27.14 22.70
4 -5 -13 204.27 25.46
4 5 -13 166.01 28.48
3 -5 -13 54.44 21.27
3 5 -13 60.68 22.47
2 5 -13 20.42 21.09
1 5 -13 198.98 29.93
-1 5 13 161.05 46.52
0 5 13 262.24 35.59
0 5 -13 238.80 35.26
1 5 13 60.71 29.63
-1 5 -13 5.33 23.70
10 6 -13 214.05 28.57
-10 6 13 181.08 36.62
-9 6 13 385.97 44.06
9 6 -13 459.96 37.72
-8 6 13 -7.43 23.34
8 6 -13 5.77 18.10
7 -6 -13 232.02 19.02
7 6 -13 225.55 29.15
-7 6 13 242.03 35.67
6 -6 -13 -5.48 14.38
-6 6 13 25.26 25.12
6 6 -13 17.92 18.36
5 -6 -13 -1.85 16.99
5 6 -13 8.56 19.64
-5 6 13 28.83 21.78
4 -6 -13 417.13 36.12
4 6 -13 470.67 40.90
3 -6 -13 483.81 41.76
3 6 -13 571.95 44.46
2 6 -13 148.45 28.52
-1 6 13 481.60 56.60
1 6 -13 494.22 46.15
0 6 -13 51.37 25.88
0 6 13 115.74 31.57
-9 7 13 85.94 32.98
9 7 -13 155.69 26.83
-8 7 13 566.66 52.42
8 7 -13 700.65 45.95
-7 7 13 53.76 28.14
7 7 -13 46.76 22.57
6 -7 -13 -3.83 14.85
-6 7 13 0.27 25.59
6 7 -13 23.20 20.05
5 -7 -13 119.84 21.56
5 7 -13 69.60 25.20
-5 7 13 86.80 27.16
4 -7 -13 18.08 20.99
4 7 -13 5.58 21.61
-4 7 13 26.53 22.62
3 -7 -13 289.29 32.75
3 7 -13 201.39 30.74
-2 7 13 705.86 48.44
2 7 -13 805.70 53.58
-1 7 13 20.15 27.85
1 7 -13 -7.61 23.04
8 8 -13 46.08 22.30
-8 8 13 31.45 29.51
7 8 -13 13.97 22.64
-7 8 13 15.31 29.05
6 8 -13 17.44 21.18
-6 8 13 -11.27 26.65
5 8 -13 31.61 23.66
-5 8 13 33.21 27.03
4 -8 -13 31.67 22.14
-4 8 13 9.00 24.54
4 8 -13 -29.21 21.66
3 -8 -13 -17.75 25.50
3 8 -13 31.70 23.75
2 8 -13 -10.60 22.81
-2 8 13 -6.26 26.33
11 0 -14 66.81 18.88
-11 0 14 -2.17 24.00
-10 0 14 421.85 38.34
10 0 -14 431.32 32.92
-9 0 14 132.02 25.15
9 0 -14 100.15 18.93
-8 0 14 -23.09 18.17
8 0 -14 5.76 16.30
7 0 -14 101.06 20.29
6 0 -14 63.28 19.83
5 0 -14 168.56 28.43
4 0 -14 905.05 51.71
3 0 -14 131.54 26.61
2 0 -14 271.07 34.04
1 0 -14 148.85 29.17
0 0 -14 55.70 27.72
-11 -1 14 242.54 30.38
11 -1 -14 249.63 26.11
-11 1 14 210.24 32.78
11 1 -14 240.97 26.51
-10 -1 14 -8.42 25.19
10 -1 -14 -0.63 16.88
-10 1 14 15.98 22.88
9 -1 -14 187.64 22.82
-9 -1 14 138.07 23.22
9 1 -14 158.27 25.63
-9 1 14 203.30 29.01
8 -1 -14 25.91 16.80
8 1 -14 70.86 19.55
-8 1 14 70.40 21.81
7 -1 -14 -29.64 15.37
-7 1 14 -13.90 17.16
7 1 -14 -13.69 16.78
6 -1 -14 141.37 23.12
5 -1 -14 567.01 40.36
5 1 -14 615.92 41.67
4 -1 -14 17.24 24.25
4 1 -14 16.02 20.05
3 -1 -14 174.80 28.57
3 1 -14 159.07 26.77
2 -1 -14 75.57 23.75
2 1 -14 133.26 27.90
1 -1 -14 -17.84 21.87
1 1 -14 28.59 24.60
0 -1 -14 28.78 25.71
0 1 -14 1.95 25.59
11 -2 -14 -1.84 16.02
-11 2 14 -21.31 25.13
11 2 -14 26.97 18.79
-10 -2 14 120.37 26.75
10 -2 -14 123.08 19.25
-10 2 14 152.25 28.61
10 2 -14 143.44 23.86
9 -2 -14 283.60 27.57
-9 2 14 296.39 35.21
9 2 -14 268.58 27.45
8 -2 -14 317.55 29.27
-8 2 14 394.73 39.12
8 2 -14 399.26 33.35
7 -2 -14 44.82 18.43
7 2 -14 7.68 17.51
-7 2 14 37.62 21.04
6 -2 -14 26.07 17.95
6 2 -14 11.36 18.26
5 -2 -14 211.22 28.79
5 2 -14 213.68 30.58
4 -2 -14 125.17 26.22
4 2 -14 201.88 29.23
3 -2 -14 260.98 32.42
3 2 -14 186.10 28.10
2 -2 -14 102.16 26.08
2 2 -14 53.99 23.81
1 -2 -14 -7.10 22.80
1 2 -14 30.74 23.80
0 2 -14 96.81 27.24
11 -3 -14 577.50 37.15
-11 3 14 578.70 51.44
11 3 -14 573.66 39.77
10 -3 -14 152.56 19.47
-10 3 14 142.74 49.18
10 3 -14 141.14 24.73
9 -3 -14 41.05 15.09
-9 3 14 43.70 23.12
9 3 -14 23.30 18.32
8 -3 -14 134.38 19.52
-8 3 14 122.67 28.12
8 3 -14 99.82 21.77
7 -3 -14 59.87 17.86
-7 3 14 48.63 23.84
7 3 -14 48.33 20.77
6 -3 -14 184.67 25.94
6 3 -14 248.57 30.30
-6 3 14 202.43 28.43
5 -3 -14 350.64 35.23
5 3 -14 421.01 39.50
4 -3 -14 -2.14 19.41
4 3 -14 19.20 20.57
3 3 -14 420.20 40.43
2 -3 -14 367.67 38.83
2 3 -14 333.02 39.11
1 -3 -14 10.99 23.74
1 3 -14 -20.04 22.65
0 3 -14 7.51 25.73
0 3 14 70.44 30.72
10 4 -14 212.87 28.76
-10 4 14 195.79 34.85
9 -4 -14 9.12 13.86
-9 4 14 -2.34 24.24
9 4 -14 4.46 18.30
8 -4 -14 246.60 22.71
8 4 -14 303.62 32.48
7 -4 -14 28.39 17.31
7 4 -14 -8.32 19.42
-7 4 14 17.06 29.27
6 -4 -14 288.85 28.20
6 4 -14 294.60 33.22
-6 4 14 211.71 36.61
5 -4 -14 15.89 19.52
5 4 -14 22.04 20.15
4 -4 -14 293.83 34.64
4 4 -14 286.74 34.81
3 -4 -14 25.81 24.61
3 4 -14 61.94 25.40
2 -4 -14 232.03 32.71
2 4 -14 155.14 30.42
1 4 -14 24.29 26.10
10 5 -14 100.93 23.58
-10 5 14 76.81 31.15
9 5 -14 303.33 32.77
-9 5 14 251.10 35.85
8 5 -14 8.88 20.39
-8 5 14 20.69 26.08
7 -5 -14 554.19 33.03
7 5 -14 519.72 42.35
-7 5 14 430.65 45.67
6 -5 -14 148.61 22.95
6 5 -14 186.43 28.76
-6 5 14 185.57 31.66
5 -5 -14 130.37 24.73
5 5 -14 108.75 26.05
4 -5 -14 52.81 23.10
4 5 -14 76.92 24.43
3 -5 -14 -6.14 23.52
3 5 -14 -19.38 23.74
2 -5 -14 190.18 32.41
2 5 -14 93.25 28.34
-9 6 14 176.33 36.99
9 6 -14 178.86 28.92
8 6 -14 305.94 35.40
-8 6 14 304.18 41.64
-7 6 14 40.60 28.83
7 6 -14 21.87 22.08
6 -6 -14 -11.64 17.89
6 6 -14 -8.31 21.33
-6 6 14 15.11 25.31
5 -6 -14 178.15 26.90
5 6 -14 163.16 30.86
4 -6 -14 253.45 32.05
4 6 -14 224.77 34.04
3 -6 -14 207.10 32.32
3 6 -14 340.51 39.55
-7 7 14 385.37 46.68
7 7 -14 327.20 37.58
6 7 -14 148.83 31.40
-6 7 14 133.97 33.17
5 -7 -14 4.83 22.32
5 7 -14 -7.76 24.29
-5 7 14 37.62 26.54
4 -7 -14 -1.95 25.00
4 7 -14 -19.44 24.55
10 0 -15 -1.21 18.31
-10 0 15 -1.72 25.49
9 0 -15 10.70 18.82
-9 0 15 28.94 22.68
8 0 -15 -36.35 18.35
7 0 -15 -39.85 19.48
6 0 -15 -18.55 19.30
5 0 -15 23.36 21.77
4 0 -15 -35.23 21.91
3 0 -15 8.92 23.37
2 0 -15 4.50 22.89
10 -1 -15 431.37 34.07
-10 1 15 345.03 39.63
10 1 -15 371.80 35.57
9 -1 -15 232.60 26.35
-9 1 15 116.24 27.37
9 1 -15 138.25 24.82
8 -1 -15 91.91 22.84
8 1 -15 78.82 22.31
7 1 -15 152.86 27.11
6 -1 -15 47.09 21.70
6 1 -15 95.90 23.62
5 -1 -15 86.10 24.62
5 1 -15 6.05 22.39
4 -1 -15 235.85 32.63
4 1 -15 199.68 31.38
3 -1 -15 32.72 24.18
3 1 -15 18.39 24.17
2 -1 -15 720.98 53.07
2 1 -15 607.10 51.39
9 -2 -15 651.73 39.57
9 2 -15 683.38 43.52
-9 2 15 678.89 49.97
8 -2 -15 492.04 37.44
8 2 -15 474.09 39.60
-8 2 15 500.57 44.17
7 -2 -15 36.84 20.08
7 2 -15 -9.36 19.59
6 -2 -15 14.00 33.44
6 2 -15 0.54 21.80
5 -2 -15 113.96 26.16
5 2 -15 103.02 26.83
4 -2 -15 32.75 24.11
4 2 -15 -11.75 23.23
3 -2 -15 473.36 43.85
3 2 -15 520.43 47.58
9 -3 -15 7.57 17.85
-9 3 15 -23.44 26.58
9 3 -15 11.61 19.87
8 -3 -15 52.68 20.12
8 3 -15 73.10 22.81
7 -3 -15 -4.38 20.74
-7 3 15 23.13 26.88
7 3 -15 -20.70 22.13
6 -3 -15 241.30 30.86
6 3 -15 188.89 30.23
5 3 -15 243.66 32.60
4 -3 -15 -13.68 23.82
4 3 -15 11.12 24.52
3 -3 -15 33.75 25.28
3 3 -15 -25.69 23.21
8 -4 -15 95.63 21.33
8 4 -15 46.20 23.31
-8 4 15 31.72 28.36
7 -4 -15 42.99 22.50
7 4 -15 77.38 24.93
-7 4 15 42.23 27.06
6 -4 -15 -2.11 22.14
6 4 -15 -32.94 22.66
5 -4 -15 124.34 28.51
5 4 -15 187.69 31.41
4 -4 -15 123.93 29.27
4 4 -15 179.72 31.91
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 54199
_shelx_res_file
;
TITL mo_23kub147_0m_a.res in P2(1)/c
jw2003_F.res
created by SHELXL-2019/3 at 00:40:53 on 29-Aug-2024
REM Old TITL Integration of 23kub147
REM SHELXT solution in P2(1)/c
REM R1 0.090, Rweak 0.007, Alpha 0.026, Orientation as input
REM Formula found by SHELXT: C12 Cl N3 Se2
CELL 0.71073 11.087 11.7584 11.991 90 115.337 90
ZERR 4 0.0033 0.0045 0.003 0 0.006 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl N Se
UNIT 49.4091 38.8183 6.81828 8 8
EQIV $1 X,1/2-Y,1/2+Z
EQIV $2 X,3/2-Y,1/2+Z
DFIX 1.76 0.001 Cl2 C13 Cl3 C13
SIMU 0.01 0.01 3 Cl2 > C13
L.S. 10
PLAN -10
SIZE 0.08 0.1 0.2
TEMP -173.15
CONF
HTAB C2 Cl1
HTAB C3 Cl1_$1
HTAB C5 Se2
HTAB C5 N2_$2
HTAB
LIST 4
MORE -1
BOND $H
fmap 2
ACTA
WGHT 0.015300 6.855700
FVAR 0.39659 0.70457
SE1 5 0.107613 0.566977 0.173594 11.00000 0.02435 0.01326 =
0.01048 -0.00122 0.00777 -0.00433
SE2 5 0.245581 0.871206 0.426289 11.00000 0.01605 0.01127 =
0.01617 -0.00216 0.00757 -0.00220
N1 4 0.176166 0.628864 0.407054 11.00000 0.01553 0.01133 =
0.01405 -0.00009 0.00757 -0.00016
N2 4 0.158373 0.715458 0.227248 11.00000 0.02309 0.01224 =
0.01283 0.00005 0.00727 -0.00501
C1 1 0.137255 0.532865 0.336244 11.00000 0.01280 0.01193 =
0.01164 0.00014 0.00524 -0.00133
C2 1 0.122114 0.430548 0.388000 11.00000 0.01738 0.01216 =
0.01622 -0.00133 0.00778 -0.00045
AFIX 43
H2 2 0.095583 0.363323 0.339559 11.00000 -1.20000
AFIX 0
C3 1 0.146453 0.428996 0.510933 11.00000 0.01828 0.01810 =
0.02054 0.00462 0.00889 0.00030
AFIX 43
H3 2 0.138254 0.359887 0.548151 11.00000 -1.20000
AFIX 0
C4 1 0.183328 0.529380 0.581172 11.00000 0.02411 0.02093 =
0.01026 -0.00193 0.00776 -0.00247
AFIX 43
H4 2 0.197564 0.528274 0.665125 11.00000 -1.20000
AFIX 0
C5 1 0.198768 0.628265 0.529506 11.00000 0.02114 0.01254 =
0.00889 -0.00084 0.00623 0.00469
AFIX 43
H5 2 0.224770 0.695960 0.577185 11.00000 -1.20000
AFIX 0
C6 1 0.188012 0.727881 0.342487 11.00000 0.01352 0.01314 =
0.01491 0.00081 0.00742 0.00049
C7 1 0.434278 0.852366 0.467209 11.00000 0.01469 0.00907 =
0.02157 -0.00163 0.00464 -0.00172
C8 1 0.521991 0.828793 0.588173 11.00000 0.02447 0.02748 =
0.02318 -0.00195 0.00777 -0.00342
AFIX 43
H8 2 0.488948 0.818120 0.648615 11.00000 -1.20000
AFIX 0
C9 1 0.657924 0.820711 0.621381 11.00000 0.01936 0.03206 =
0.02871 0.00119 -0.00457 0.00070
AFIX 43
H9 2 0.717735 0.804495 0.704425 11.00000 -1.20000
AFIX 0
C10 1 0.706234 0.836207 0.533903 11.00000 0.01366 0.01634 =
0.04862 -0.00701 0.00788 -0.00035
AFIX 43
H10 2 0.799414 0.831392 0.556943 11.00000 -1.20000
AFIX 0
C11 1 0.619510 0.858693 0.412961 11.00000 0.02456 0.02765 =
0.03420 -0.00323 0.01613 -0.00075
AFIX 43
H11 2 0.653058 0.868078 0.352710 11.00000 -1.20000
AFIX 0
C12 1 0.482798 0.867697 0.378826 11.00000 0.01703 0.02928 =
0.02292 -0.00192 0.00633 -0.00029
AFIX 43
H12 2 0.423253 0.884189 0.295774 11.00000 -1.20000
AFIX 0
CL1 3 0.057194 0.324737 0.113515 11.00000 0.01792 0.01403 =
0.01719 -0.00283 0.00777 -0.00035
PART -1 20.500
CL2 3 0.517333 0.424387 0.611658 20.50000 0.04251 0.04042 =
0.08777 -0.01911 0.03285 -0.01157
CL3 3 0.475332 0.538176 0.388634 20.50000 0.04747 0.07011 =
0.11346 -0.00402 0.03543 -0.00394
C13 1 0.522207 0.557827 0.547291 20.50000 0.03617 0.04877 =
0.09608 0.00496 0.03637 -0.01276
AFIX 23
H13A 2 0.613356 0.590037 0.587480 20.50000 -1.20000
H13B 2 0.459970 0.611151 0.559777 20.50000 -1.20000
AFIX 0
HKLF 4
REM mo_23kub147_0m_a.res in P2(1)/c
REM wR2 = 0.0881, GooF = S = 1.062, Restrained GooF = 1.064 for all data
REM R1 = 0.0432 for 2649 Fo > 4sig(Fo) and 0.0634 for all 3394 data
REM 182 parameters refined using 20 restraints
END
WGHT 0.0153 6.8558
REM Instructions for potential hydrogen bonds
HTAB C2 Cl1
HTAB C5 N2_$2
REM Highest difference peak 1.500, deepest hole -0.915, 1-sigma level 0.148
Q1 1 0.5000 0.5000 0.5000 10.50000 0.05 1.50
Q2 1 0.2401 0.6291 0.1209 11.00000 0.05 0.86
Q3 1 0.2445 0.6279 0.7190 11.00000 0.05 0.76
Q4 1 0.2588 0.6389 0.3362 11.00000 0.05 0.71
Q5 1 0.0973 0.9343 0.2656 11.00000 0.05 0.67
Q6 1 0.4655 0.3638 0.5564 11.00000 0.05 0.67
Q7 1 0.1068 0.5771 0.3703 11.00000 0.05 0.66
Q8 1 0.5164 0.5439 0.6045 11.00000 0.05 0.63
Q9 1 0.4349 0.5821 0.4566 11.00000 0.05 0.59
Q10 1 0.0819 0.5741 0.5813 11.00000 0.05 0.57
;
_shelx_res_checksum 43627
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
Se Se1 0.10761(5) 0.56698(4) 0.17359(4) 0.01592(12) Uani d 1 . .
Se Se2 0.24558(5) 0.87121(4) 0.42629(4) 0.01426(12) Uani d 1 . .
N N1 0.1762(4) 0.6289(3) 0.4071(4) 0.0132(8) Uani d 1 . .
N N2 0.1584(4) 0.7155(3) 0.2272(4) 0.0162(8) Uani d 1 . .
C C1 0.1373(4) 0.5329(4) 0.3362(4) 0.0121(9) Uani d 1 . .
C C2 0.1221(5) 0.4305(4) 0.3880(4) 0.0150(9) Uani d 1 . .
H H2 0.095583 0.363323 0.339559 0.018 Uiso calc 1 . .
C C3 0.1465(5) 0.4290(4) 0.5109(5) 0.0188(10) Uani d 1 . .
H H3 0.138254 0.359887 0.548151 0.023 Uiso calc 1 . .
C C4 0.1833(5) 0.5294(4) 0.5812(4) 0.0183(10) Uani d 1 . .
H H4 0.197564 0.528274 0.665125 0.022 Uiso calc 1 . .
C C5 0.1988(5) 0.6283(4) 0.5295(4) 0.0143(9) Uani d 1 . .
H H5 0.224770 0.695960 0.577185 0.017 Uiso calc 1 . .
C C6 0.1880(5) 0.7279(4) 0.3425(4) 0.0134(9) Uani d 1 . .
C C7 0.4343(5) 0.8524(4) 0.4672(5) 0.0162(10) Uani d 1 . .
C C8 0.5220(5) 0.8288(4) 0.5882(5) 0.0259(12) Uani d 1 . .
H H8 0.488948 0.818120 0.648615 0.031 Uiso calc 1 . .
C C9 0.6579(6) 0.8207(5) 0.6214(5) 0.0319(13) Uani d 1 . .
H H9 0.717735 0.804495 0.704425 0.038 Uiso calc 1 . .
C C10 0.7062(5) 0.8362(4) 0.5339(6) 0.0281(13) Uani d 1 . .
H H10 0.799414 0.831392 0.556943 0.034 Uiso calc 1 . .
C C11 0.6195(5) 0.8587(5) 0.4130(5) 0.0276(12) Uani d 1 . .
H H11 0.653058 0.868078 0.352710 0.033 Uiso calc 1 . .
C C12 0.4828(5) 0.8677(5) 0.3788(5) 0.0238(11) Uani d 1 . .
H H12 0.423253 0.884189 0.295774 0.029 Uiso calc 1 . .
Cl Cl1 0.05719(12) 0.32474(9) 0.11352(11) 0.0163(2) Uani d 1 . .
Cl Cl2 0.5173(17) 0.4244(7) 0.6117(12) 0.055(2) Uani d 0.352(3) A -1
Cl Cl3 0.4753(18) 0.5382(9) 0.3886(13) 0.077(3) Uani d 0.352(3) A -1
C C13 0.5222(19) 0.5578(8) 0.5473(13) 0.058(4) Uani d 0.352(3) A -1
H H13A 0.613356 0.590037 0.587480 0.069 Uiso calc 0.352(3) A -1
H H13B 0.459970 0.611151 0.559777 0.069 Uiso calc 0.352(3) A -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
Se1 0.0243(3) 0.0133(2) 0.0105(2) -0.0043(2) 0.0078(2) -0.00122(19)
Se2 0.0161(2) 0.0113(2) 0.0162(2) -0.00220(19) 0.0076(2) -0.00216(19)
N1 0.016(2) 0.0113(17) 0.014(2) -0.0002(16) 0.0076(17) -0.0001(16)
N2 0.023(2) 0.0122(18) 0.013(2) -0.0050(17) 0.0073(18) 0.0000(16)
C1 0.013(2) 0.012(2) 0.012(2) -0.0013(18) 0.0052(19) 0.0001(17)
C2 0.017(2) 0.012(2) 0.016(2) -0.0004(19) 0.008(2) -0.0013(19)
C3 0.018(2) 0.018(2) 0.021(3) 0.000(2) 0.009(2) 0.005(2)
C4 0.024(3) 0.021(2) 0.010(2) -0.002(2) 0.008(2) -0.0019(19)
C5 0.021(2) 0.013(2) 0.009(2) 0.005(2) 0.0062(19) -0.0008(18)
C6 0.014(2) 0.013(2) 0.015(2) 0.0005(18) 0.007(2) 0.0008(18)
C7 0.015(2) 0.009(2) 0.022(3) -0.0017(18) 0.005(2) -0.0016(19)
C8 0.024(3) 0.027(3) 0.023(3) -0.003(2) 0.008(2) -0.002(2)
C9 0.019(3) 0.032(3) 0.029(3) 0.001(2) -0.005(2) 0.001(3)
C10 0.014(3) 0.016(2) 0.049(4) 0.000(2) 0.008(3) -0.007(2)
C11 0.025(3) 0.028(3) 0.034(3) -0.001(2) 0.016(3) -0.003(2)
C12 0.017(3) 0.029(3) 0.023(3) 0.000(2) 0.006(2) -0.002(2)
Cl1 0.0179(6) 0.0140(5) 0.0172(6) -0.0004(5) 0.0078(5) -0.0028(4)
Cl2 0.043(3) 0.040(5) 0.088(4) -0.012(4) 0.033(3) -0.019(4)
Cl3 0.047(4) 0.070(7) 0.113(5) -0.004(6) 0.035(4) -0.004(6)
C13 0.036(6) 0.049(7) 0.096(7) -0.013(7) 0.036(6) 0.005(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Se1 C1 . . 87.06(18) ?
C6 Se2 C7 . . 96.45(18) ?
C1 N1 C5 . . 121.5(4) ?
C1 N1 C6 . . 114.4(4) ?
C5 N1 C6 . . 124.2(4) ?
C6 N2 Se1 . . 112.2(3) ?
N1 C1 C2 . . 120.1(4) ?
N1 C1 Se1 . . 109.7(3) ?
C2 C1 Se1 . . 130.2(3) ?
C3 C2 C1 . . 118.7(4) ?
C3 C2 H2 . . 120.6 ?
C1 C2 H2 . . 120.6 ?
C2 C3 C4 . . 120.2(4) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
C5 C4 C3 . . 120.3(4) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C4 C5 N1 . . 119.2(4) ?
C4 C5 H5 . . 120.4 ?
N1 C5 H5 . . 120.4 ?
N2 C6 N1 . . 116.6(4) ?
N2 C6 Se2 . . 122.4(3) ?
N1 C6 Se2 . . 121.0(3) ?
C8 C7 C12 . . 119.8(5) ?
C8 C7 Se2 . . 118.9(4) ?
C12 C7 Se2 . . 121.2(4) ?
C7 C8 C9 . . 120.2(5) ?
C7 C8 H8 . . 119.9 ?
C9 C8 H8 . . 119.9 ?
C10 C9 C8 . . 120.0(5) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C9 C10 C11 . . 120.1(5) ?
C9 C10 H10 . . 119.9 ?
C11 C10 H10 . . 119.9 ?
C10 C11 C12 . . 120.3(5) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C7 C12 C11 . . 119.5(5) ?
C7 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
Cl2 C13 Cl3 . . 107.9(5) ?
Cl2 C13 H13A . . 110.1 ?
Cl3 C13 H13A . . 110.1 ?
Cl2 C13 H13B . . 110.1 ?
Cl3 C13 H13B . . 110.1 ?
H13A C13 H13B . . 108.4 ?
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
Se1 N2 . 1.863(4) ?
Se1 C1 . 1.877(4) ?
Se2 C6 . 1.926(5) ?
Se2 C7 . 1.946(5) ?
N1 C1 . 1.367(6) ?
N1 C5 . 1.380(6) ?
N1 C6 . 1.435(6) ?
N2 C6 . 1.285(6) ?
C1 C2 . 1.396(6) ?
C2 C3 . 1.380(6) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.405(7) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.362(6) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C7 C8 . 1.385(7) ?
C7 C12 . 1.390(7) ?
C8 C9 . 1.388(7) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.379(8) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.380(8) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.395(7) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
Cl2 C13 . 1.7596(12) ?
Cl3 C13 . 1.7597(11) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 Cl1 . 0.95 2.60 3.297(5) 130.8 yes
C3 H3 Cl1 4_566 0.95 2.60 3.526(5) 166.5 yes
C5 H5 Se2 . 0.95 2.82 3.242(5) 108.3 yes
C5 H5 N2 4_576 0.95 2.45 3.179(6) 133.6 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 Se1 N2 C6 . . . . -0.4(4) ?
C5 N1 C1 C2 . . . . -1.3(7) ?
C6 N1 C1 C2 . . . . 179.9(4) ?
C5 N1 C1 Se1 . . . . 177.1(3) ?
C6 N1 C1 Se1 . . . . -1.6(5) ?
N2 Se1 C1 N1 . . . . 1.1(3) ?
N2 Se1 C1 C2 . . . . 179.4(5) ?
N1 C1 C2 C3 . . . . 0.4(7) ?
Se1 C1 C2 C3 . . . . -177.7(4) ?
C1 C2 C3 C4 . . . . 1.1(7) ?
C2 C3 C4 C5 . . . . -1.7(7) ?
C3 C4 C5 N1 . . . . 0.8(7) ?
C1 N1 C5 C4 . . . . 0.7(7) ?
C6 N1 C5 C4 . . . . 179.4(4) ?
Se1 N2 C6 N1 . . . . -0.5(5) ?
Se1 N2 C6 Se2 . . . . 179.5(2) ?
C1 N1 C6 N2 . . . . 1.5(6) ?
C5 N1 C6 N2 . . . . -177.3(4) ?
C1 N1 C6 Se2 . . . . -178.6(3) ?
C5 N1 C6 Se2 . . . . 2.7(6) ?
C12 C7 C8 C9 . . . . 0.1(8) ?
Se2 C7 C8 C9 . . . . -176.7(4) ?
C7 C8 C9 C10 . . . . 0.0(8) ?
C8 C9 C10 C11 . . . . -0.6(8) ?
C9 C10 C11 C12 . . . . 1.0(8) ?
C8 C7 C12 C11 . . . . 0.3(8) ?
Se2 C7 C12 C11 . . . . 177.0(4) ?
C10 C11 C12 C7 . . . . -0.8(8) ?