#------------------------------------------------------------------------------
#$Date: 2024-09-25 04:07:08 +0200 (Wed, 25 Sep 2024) $
#$Revision: 294886 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023260.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_2023260
loop_
_publ_author_name
'Benlatreche, Tarek'
'Bensegueni, Mohamed Abdellatif'
'D\'en\`es, Georges'
'Golhen, St\'ephane'
'Merazig, Hocine'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
trichlorido(1,10-phenanthroline-\k2 N,N′)phenyltin(IV)
;
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024009150
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Sn (C6 H5) Cl3 (C12 H8 N2)]'
_chemical_formula_moiety 'C18 H13 Cl3 N2 Sn'
_chemical_formula_sum 'C18 H13 Cl3 N2 Sn'
_chemical_formula_weight 482.34
_chemical_name_common Trichloro-phenyl-(1,10-phenanthroline)-tin(iv)
_chemical_name_systematic
;
Trichlorido(1,10-phenanthroline-\k^2^N,N')phenyltin(IV)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_cell_angle_alpha 90
_cell_angle_beta 102.261(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.1085(9)
_cell_length_b 13.1958(13)
_cell_length_c 14.9869(14)
_cell_measurement_reflns_used 9933
_cell_measurement_temperature 150.15
_cell_measurement_theta_max 27.4664
_cell_measurement_theta_min 2.6192
_cell_volume 1760.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX4 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Bruker D8 VENTURE'
_diffrn_measurement_method 'rotation images'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0328
_diffrn_reflns_av_unetI/netI 0.0264
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 23358
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.281
_diffrn_reflns_theta_min 2.412
_exptl_absorpt_coefficient_mu 1.908
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour 'clear yellowish colourless'
_exptl_crystal_density_diffrn 1.820
_exptl_crystal_description prism
_exptl_crystal_F_000 944
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.2
_refine_diff_density_max 0.435
_refine_diff_density_min -0.769
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.142
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 217
_refine_ls_number_reflns 3974
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.142
_refine_ls_R_factor_all 0.0289
_refine_ls_R_factor_gt 0.0246
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0068P)^2^+2.7739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0523
_refine_ls_wR_factor_ref 0.0545
_reflns_number_gt 3974
_reflns_number_total 4356
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zn2038.cif
_cod_data_source_block I
_cod_database_code 2023260
_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 0.523
_shelx_estimated_absorpt_t_max 0.679
_shelx_hkl_file
;
-1 0 0 0.46 0.33
-1 0 0 1.23 0.54
2 0 0 387.02 15.82
2 0 0 377.10 15.92
-2 0 0 370.24 15.79
-2 0 0 374.93 15.87
-3 0 0 1.17 1.18
3 0 0 3.57 1.43
3 0 0 2.48 1.00
-3 0 0 3.71 1.10
-4 0 0 80.60 5.85
4 0 0 68.95 6.07
-4 0 0 60.30 5.98
4 0 0 77.15 5.51
-5 0 0 22.16 4.59
5 0 0 31.98 3.90
5 0 0 31.45 5.31
6 0 0 588.10 27.02
-6 0 0 599.34 28.01
-6 0 0 551.82 27.06
6 0 0 600.66 28.33
-7 0 0 -4.27 3.69
-7 0 0 0.67 2.27
7 0 0 2.04 2.26
7 0 0 -1.50 3.27
8 0 0 1617.88 68.71
8 0 0 1503.89 66.37
-8 0 0 1626.31 67.61
-8 0 0 1659.68 68.70
-9 0 0 5.17 4.33
-9 0 0 -0.45 5.18
9 0 0 3.92 5.72
-10 0 0 531.16 29.19
-10 0 0 484.66 30.60
10 0 0 504.48 31.05
11 0 0 14.01 10.44
-11 0 0 1.62 10.68
-1 -1 0 1299.30 49.18
1 -1 0 1326.27 49.26
-1 -1 0 1296.03 48.62
-1 1 0 1317.55 49.33
1 1 0 1269.57 48.58
-1 1 0 1345.73 49.28
1 1 0 1264.58 49.12
-2 -1 0 2120.06 78.93
-2 -1 0 2093.72 79.41
2 -1 0 2023.16 79.46
2 -1 0 2217.14 79.60
2 1 0 2150.57 79.52
2 1 0 2069.88 78.83
-2 1 0 2096.13 79.62
-2 1 0 2020.08 79.40
3 -1 0 44.18 3.72
-3 -1 0 47.10 3.85
3 -1 0 46.42 3.85
-3 -1 0 47.75 3.84
-3 1 0 38.34 3.76
3 1 0 46.45 4.37
-3 1 0 48.50 3.94
3 1 0 47.54 3.53
4 -1 0 3094.26 121.14
-4 -1 0 3140.77 120.81
-4 -1 0 3292.07 121.35
4 1 0 3127.35 121.37
-4 1 0 3136.87 121.56
-4 1 0 3349.61 121.53
4 1 0 3111.22 120.47
5 -1 0 8.74 2.97
-5 -1 0 9.15 2.52
5 -1 0 14.52 3.07
-5 -1 0 5.10 2.33
-5 1 0 14.92 3.22
-5 1 0 10.62 3.07
5 1 0 15.04 2.99
5 1 0 8.12 3.11
-6 -1 0 3492.45 132.89
-6 -1 0 3360.84 132.73
6 -1 0 3509.82 133.57
6 -1 0 3348.61 132.58
6 1 0 3634.94 133.83
6 1 0 3304.54 131.76
-6 1 0 3517.12 133.69
-6 1 0 3317.05 132.79
-7 -1 0 0.41 3.68
-7 -1 0 9.77 2.94
7 -1 0 2.47 2.25
-7 1 0 4.54 2.41
7 1 0 1.20 2.06
7 1 0 3.89 3.82
-7 1 0 -1.03 3.50
-8 -1 0 550.67 28.99
8 -1 0 595.68 31.03
-8 -1 0 611.76 30.37
-8 1 0 600.98 31.07
8 1 0 587.86 28.38
8 1 0 605.71 30.99
-8 1 0 543.04 28.75
-9 -1 0 75.86 11.73
-9 -1 0 63.13 9.83
9 -1 0 69.44 12.19
-9 1 0 64.06 12.34
-9 1 0 57.78 8.47
9 1 0 79.19 12.40
-10 -1 0 292.89 23.08
10 -1 0 318.93 23.53
-10 -1 0 296.82 20.66
-10 1 0 329.69 24.80
-10 1 0 269.28 19.81
10 1 0 301.95 23.22
-11 -1 0 14.35 10.52
-11 -1 0 0.59 5.90
11 -1 0 15.41 10.99
11 1 0 5.17 10.45
-11 1 0 12.91 6.11
-12 -1 0 775.99 40.27
-12 1 0 753.09 40.93
0 -2 0 3503.64 130.34
0 2 0 3239.09 130.05
1 -2 0 172.46 8.06
1 2 0 181.65 7.99
-1 2 0 175.26 8.03
-1 2 0 177.49 8.18
-2 -2 0 63.29 3.52
-2 -2 0 65.01 4.28
2 -2 0 58.94 4.23
-2 2 0 64.74 4.66
2 2 0 71.08 4.39
2 2 0 62.24 3.53
-3 -2 0 58.08 3.76
3 -2 0 50.97 4.30
-3 -2 0 55.49 4.38
-3 2 0 56.76 5.06
3 2 0 55.07 3.73
3 2 0 57.81 4.82
-3 2 0 63.35 4.58
-4 -2 0 45.30 4.53
4 -2 0 43.07 4.41
-4 -2 0 51.06 4.05
4 -2 0 42.63 4.42
4 2 0 45.64 3.81
4 2 0 46.35 5.22
-4 2 0 45.46 5.18
-4 2 0 48.09 4.62
5 -2 0 1705.71 67.95
5 -2 0 1659.70 67.51
-5 -2 0 1657.02 67.26
-5 -2 0 1693.61 66.70
5 2 0 1672.45 67.59
5 2 0 1685.04 66.15
-5 2 0 1682.86 67.55
-5 2 0 1732.32 68.43
6 -2 0 1251.68 52.60
6 -2 0 1242.62 51.95
-6 -2 0 1232.91 51.83
-6 -2 0 1242.63 51.33
-6 2 0 1184.56 51.72
6 2 0 1236.51 50.49
-6 2 0 1276.71 53.08
6 2 0 1224.36 52.31
7 -2 0 5.35 2.85
7 -2 0 5.53 4.08
-7 -2 0 6.13 3.85
-7 -2 0 3.75 2.57
-7 2 0 6.17 4.28
-7 2 0 4.53 3.08
7 2 0 3.81 4.10
7 2 0 3.64 1.93
-8 -2 0 435.54 23.95
8 -2 0 451.31 25.73
-8 -2 0 483.03 25.03
-8 2 0 408.35 23.72
-8 2 0 466.93 26.44
8 2 0 443.07 25.37
-9 -2 0 110.84 13.66
-9 -2 0 118.46 11.82
9 -2 0 105.92 14.69
-9 2 0 114.76 15.24
-9 2 0 102.46 11.11
9 2 0 119.13 14.61
-10 -2 0 420.94 25.47
10 -2 0 407.73 27.71
-10 -2 0 419.07 26.95
-10 2 0 401.36 24.57
-10 2 0 445.15 29.84
10 2 0 435.61 27.58
-11 -2 0 2.30 6.11
-11 -2 0 26.62 10.98
11 -2 0 17.13 11.04
-11 2 0 3.70 5.77
11 2 0 9.30 10.32
-12 -2 0 -9.94 7.35
0 -3 0 1.21 0.65
0 3 0 0.89 0.48
1 -3 0 2293.45 86.70
1 -3 0 2234.27 86.54
-1 -3 0 2315.61 86.74
-1 3 0 2362.22 86.69
-1 3 0 2257.94 86.61
1 3 0 2309.29 86.47
2 -3 0 538.36 22.16
2 -3 0 523.32 22.11
-2 -3 0 528.73 20.28
-2 -3 0 536.60 22.09
-2 3 0 519.60 22.18
2 3 0 503.84 20.18
-2 3 0 516.32 22.00
2 3 0 509.79 21.64
3 -3 0 8.30 2.00
3 -3 0 11.99 2.50
-3 -3 0 10.43 2.12
-3 -3 0 12.72 1.90
3 3 0 10.61 2.42
-3 3 0 7.16 2.34
-3 3 0 8.97 1.98
3 3 0 13.80 1.73
-4 -3 0 388.05 17.03
-4 -3 0 380.71 18.16
4 -3 0 365.13 18.23
4 -3 0 388.28 18.61
-4 3 0 383.04 18.32
4 3 0 378.70 18.25
-4 3 0 373.41 18.81
4 3 0 369.04 16.52
5 -3 0 10.80 2.63
5 -3 0 10.35 3.33
-5 -3 0 7.37 2.55
-5 -3 0 8.62 2.48
-5 3 0 7.85 3.27
-5 3 0 8.37 2.31
5 3 0 6.07 2.91
5 3 0 7.65 1.74
6 -3 0 459.60 23.81
-6 -3 0 472.99 22.32
-6 -3 0 443.58 22.75
6 -3 0 436.84 23.06
6 3 0 464.96 23.69
-6 3 0 473.98 23.30
6 3 0 493.92 21.63
7 -3 0 578.54 29.41
-7 -3 0 548.48 27.79
7 -3 0 544.14 27.91
-7 -3 0 566.30 27.37
-7 3 0 564.20 27.93
7 3 0 583.62 26.37
-7 3 0 589.27 29.79
7 3 0 587.13 28.75
-8 -3 0 3.67 3.38
8 -3 0 0.56 5.04
-8 -3 0 0.15 4.28
-8 3 0 8.05 5.12
8 3 0 1.90 4.52
-8 3 0 -3.75 3.07
-9 -3 0 592.89 31.37
9 -3 0 639.40 33.79
-9 -3 0 672.13 32.67
-9 3 0 537.81 31.39
-9 3 0 622.77 34.37
9 3 0 650.22 33.61
-10 -3 0 -0.68 6.81
10 -3 0 8.71 8.54
-10 3 0 9.01 9.26
10 3 0 -1.68 6.96
-10 3 0 10.77 5.53
-11 -3 0 276.15 20.88
-11 -3 0 269.58 24.96
11 3 0 286.54 25.15
-11 3 0 268.26 20.27
-12 -3 0 123.59 18.54
-12 3 0 151.22 18.06
12 3 0 169.19 27.96
0 -4 0 426.34 18.38
0 -4 0 446.23 18.36
0 4 0 415.41 17.34
-1 -4 0 390.14 17.14
1 -4 0 390.50 17.10
1 4 0 400.56 16.72
-1 4 0 378.41 16.81
-1 4 0 396.63 17.01
2 -4 0 558.12 24.08
2 -4 0 556.74 24.02
-2 -4 0 564.34 24.07
-2 4 0 542.10 23.83
2 4 0 592.56 23.75
-2 4 0 569.34 24.26
2 4 0 566.51 21.58
3 -4 0 2846.96 108.48
3 -4 0 2747.01 108.20
-3 -4 0 2816.55 108.23
-3 -4 0 2848.15 105.68
3 4 0 2760.90 105.51
3 4 0 2914.36 107.88
-3 4 0 2846.66 108.67
-3 4 0 2827.68 108.29
-4 -4 0 412.95 18.03
4 -4 0 420.67 20.36
-4 -4 0 452.53 20.44
4 -4 0 426.22 20.54
-4 4 0 423.90 20.93
4 4 0 402.36 17.75
4 4 0 416.65 20.02
-4 4 0 422.06 20.26
-5 -4 0 2284.91 87.27
5 -4 0 2213.14 89.68
-5 -4 0 2265.72 89.40
5 -4 0 2217.06 89.82
5 4 0 2370.54 89.48
-5 4 0 2308.82 89.75
-5 4 0 2277.16 90.59
5 4 0 2206.07 86.72
-6 -4 0 87.37 7.79
6 -4 0 65.78 8.77
6 -4 0 86.91 8.35
-6 4 0 90.39 8.28
6 4 0 86.05 6.28
6 4 0 93.49 9.24
-6 4 0 87.07 9.63
-7 -4 0 30.26 5.88
-7 -4 0 25.52 5.19
7 -4 0 32.89 6.65
7 4 0 32.46 4.72
-7 4 0 48.11 8.72
7 4 0 28.26 5.56
-8 -4 0 7.58 4.35
8 -4 0 11.83 5.33
-8 -4 0 11.79 3.49
-8 4 0 7.21 5.31
8 4 0 7.47 5.11
9 -4 0 101.32 14.72
-9 -4 0 76.30 12.21
-9 4 0 102.34 12.69
-9 4 0 88.58 15.46
9 4 0 90.52 13.49
-10 -4 0 3.22 6.41
-10 -4 0 18.19 5.64
10 -4 0 5.68 8.32
10 4 0 9.28 7.64
-11 -4 0 484.28 28.77
-11 -4 0 432.83 30.13
11 4 0 475.58 30.96
-11 4 0 423.13 25.06
-12 4 0 35.06 10.61
0 -5 0 2.58 1.26
0 -5 0 -0.04 0.84
0 5 0 0.51 0.54
1 -5 0 4011.10 148.46
-1 -5 0 4043.67 148.66
1 5 0 3954.18 147.87
-1 5 0 3838.11 148.17
-1 5 0 3838.25 147.83
-2 -5 0 68.60 5.22
2 -5 0 49.18 5.11
2 5 0 56.54 2.87
-2 5 0 66.56 4.95
-2 5 0 46.79 5.07
2 5 0 67.53 5.14
-3 -5 0 567.65 24.97
3 -5 0 538.13 24.89
3 5 0 545.86 21.57
-3 5 0 567.53 25.37
3 5 0 561.79 24.26
-3 5 0 543.83 24.74
4 -5 0 3193.00 121.00
4 -5 0 3078.19 120.87
-4 -5 0 3105.76 117.32
-4 -5 0 3200.49 120.83
-4 5 0 3240.24 121.65
-4 5 0 3204.51 120.90
4 5 0 2878.90 116.97
5 -5 0 568.12 28.03
-5 -5 0 565.29 27.43
-5 -5 0 580.91 24.81
-5 5 0 590.93 27.86
-5 5 0 624.21 29.19
5 5 0 564.90 24.38
5 5 0 643.96 27.70
6 -5 0 136.72 11.48
-6 -5 0 131.63 10.07
6 5 0 139.17 11.18
-6 5 0 143.24 10.78
6 5 0 119.74 7.71
-6 5 0 155.60 12.98
-7 -5 0 967.90 41.28
-7 -5 0 945.77 43.46
7 -5 0 965.26 44.84
-7 5 0 962.20 45.64
7 5 0 1008.42 43.91
-7 5 0 995.55 44.29
-8 -5 0 102.11 11.29
8 -5 0 140.90 14.49
-8 -5 0 121.88 11.23
-8 5 0 126.27 12.22
8 5 0 131.36 12.92
-8 5 0 124.53 14.87
-9 -5 0 1058.69 52.34
9 -5 0 1132.40 54.38
-9 -5 0 1150.44 51.07
-9 5 0 1178.02 56.89
-9 5 0 1231.78 54.08
9 5 0 1246.59 53.93
-10 -5 0 104.21 12.26
-10 -5 0 91.20 14.91
10 -5 0 128.48 19.34
-10 5 0 95.58 11.76
10 5 0 85.48 15.33
-11 -5 0 62.38 11.45
-11 -5 0 64.56 10.89
-11 5 0 79.16 12.40
11 5 0 86.45 18.72
-12 -5 0 -2.45 8.73
-12 5 0 -3.38 9.40
0 -6 0 2455.29 93.41
0 -6 0 2350.13 92.89
0 6 0 2453.37 91.52
-1 -6 0 1360.46 53.72
1 -6 0 1319.13 53.33
-1 6 0 1361.09 53.23
-1 6 0 1332.60 52.67
1 6 0 1323.68 50.77
2 -6 0 274.35 14.47
-2 -6 0 283.62 14.56
2 6 0 275.05 11.16
2 6 0 308.84 13.97
-2 6 0 274.59 14.06
-2 6 0 271.63 14.11
-3 -6 0 2316.08 91.70
3 -6 0 2434.21 91.90
3 6 0 2414.25 90.75
3 6 0 2187.07 87.00
-3 6 0 2324.72 91.44
-3 6 0 2401.43 92.03
-4 -6 0 181.76 11.31
4 -6 0 171.25 11.56
4 6 0 169.08 10.54
4 6 0 169.51 7.85
-4 6 0 173.11 11.86
-4 6 0 164.80 10.87
-5 -6 0 1033.74 45.27
-5 -6 0 1062.12 41.44
-5 6 0 1099.86 46.87
5 6 0 1056.85 44.47
-5 6 0 1025.96 45.24
5 6 0 1029.46 40.95
-6 -6 0 73.77 7.75
-6 -6 0 58.97 5.92
6 -6 0 79.81 9.41
6 6 0 79.80 8.68
-6 6 0 71.60 10.37
-6 6 0 82.11 7.96
-7 -6 0 454.35 22.83
7 -6 0 556.55 28.27
-7 -6 0 460.04 25.12
-7 6 0 549.37 29.26
-7 6 0 527.10 27.28
7 6 0 539.58 26.57
8 -6 0 1493.80 64.21
-8 -6 0 1410.40 59.15
-8 -6 0 1460.88 62.76
-8 6 0 1261.96 61.70
-8 6 0 1503.07 65.68
8 6 0 1515.39 62.43
-9 -6 0 26.21 6.03
9 -6 0 37.05 9.87
-9 -6 0 26.53 8.04
-9 6 0 25.90 9.49
9 6 0 32.75 7.46
-10 -6 0 143.69 13.09
-10 -6 0 146.02 15.81
-10 6 0 128.36 16.54
10 6 0 132.75 16.46
-11 -6 0 832.30 42.06
11 6 0 860.57 44.30
-11 6 0 865.11 42.97
-12 -6 0 6.73 9.77
0 -7 0 -0.72 1.48
0 -7 0 0.54 1.52
0 7 0 2.00 1.33
1 -7 0 2084.76 81.43
1 -7 0 2116.83 81.11
-1 -7 0 2090.17 81.42
1 7 0 2030.61 77.99
-1 7 0 2024.46 79.94
-2 -7 0 287.67 15.29
2 -7 0 285.87 15.24
-2 7 0 305.85 15.13
-2 7 0 274.96 14.67
2 7 0 298.64 14.42
2 7 0 266.55 11.37
2 7 0 261.66 11.25
-3 -7 0 306.68 16.54
3 -7 0 299.70 16.60
-3 7 0 302.70 16.01
-3 7 0 307.70 16.76
-4 -7 0 1638.36 68.14
4 -7 0 1725.22 68.52
-4 7 0 1704.69 68.81
4 7 0 1679.83 66.57
-4 7 0 1614.94 67.79
5 -7 0 266.28 16.68
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3 -6 -1 2949.86 115.13
3 -6 -1 3040.11 115.39
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3 6 -1 3036.33 111.91
3 6 -1 3004.94 114.94
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2 -6 -1 697.94 28.73
2 -6 -1 625.72 28.52
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2 6 -1 690.78 28.90
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1 -6 1 132.78 8.60
1 -6 1 153.35 9.43
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-8 -1 16 27.46 6.47
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-6 -1 16 783.53 32.37
6 -1 -16 774.69 40.18
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5 1 -16 6.37 5.92
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4 -1 -16 1454.09 66.61
4 1 -16 1426.20 66.37
4 1 -16 1464.11 63.87
3 -1 -16 40.25 7.44
3 1 -16 17.21 7.87
3 1 -16 31.23 6.87
2 -1 -16 188.13 14.54
2 -1 -16 187.00 15.73
2 1 -16 227.11 16.06
2 1 -16 154.54 16.60
1 -1 -16 186.18 13.60
1 1 -16 199.08 15.37
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0 1 -16 180.95 14.30
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2 2 -16 200.26 19.74
1 -2 -16 13.21 4.44
1 -2 -16 3.86 5.56
1 2 -16 4.90 6.15
1 2 -16 8.82 5.70
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-1 -2 -16 6.75 3.99
-1 -2 -16 9.33 3.01
-1 2 -16 1.48 5.06
-1 2 -16 13.23 4.18
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3 3 -16 9.79 6.14
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2 -3 -16 219.62 14.08
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2 3 -16 198.10 18.33
1 -3 -16 599.87 32.59
1 -3 -16 563.18 26.81
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0 -3 -16 10.54 6.20
0 -3 -16 23.34 4.52
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-1 -3 -16 454.35 28.10
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-8 -4 16 9.42 7.93
8 4 -16 3.16 7.48
7 -4 -16 157.89 19.46
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4 -2 -20 102.31 17.82
4 2 -20 96.48 15.82
3 -2 -20 37.08 8.94
3 2 -20 51.56 10.49
2 -2 -20 98.01 14.99
2 2 -20 87.34 15.56
2 2 -20 85.37 17.74
1 -2 -20 15.30 8.81
1 2 -20 24.31 9.04
0 -2 -20 426.13 27.86
0 2 -20 439.31 33.80
0 2 -20 420.93 29.15
-1 -2 -20 171.51 20.42
6 -3 -20 95.89 14.56
5 -3 -20 -4.22 9.13
4 -3 -20 30.88 10.26
4 3 -20 -1.19 9.41
3 -3 -20 239.15 20.97
3 3 -20 215.61 19.74
2 -3 -20 -4.86 8.42
2 3 -20 -3.57 8.29
1 -3 -20 395.14 27.32
1 3 -20 362.44 28.12
0 -3 -20 0.03 8.63
-1 -3 -20 89.76 11.73
6 -4 -20 24.58 11.23
6 4 -20 -6.75 11.15
5 -4 -20 376.56 29.23
5 4 -20 483.41 32.78
4 -4 -20 16.31 9.11
4 4 -20 -4.40 9.97
3 -4 -20 199.89 19.57
3 4 -20 142.21 20.62
2 -4 -20 -9.22 8.80
2 4 -20 -8.51 9.09
1 -4 -20 22.29 10.47
1 4 -20 -11.61 9.85
0 -4 -20 39.71 10.03
-1 -4 -20 218.50 21.47
5 -5 -20 -8.34 10.92
5 5 -20 20.92 11.78
4 5 -20 3.88 10.00
3 -5 -20 160.35 19.32
3 5 -20 124.71 21.49
2 -5 -20 130.72 17.11
2 5 -20 117.27 21.52
1 -5 -20 326.93 26.54
1 5 -20 330.83 26.74
0 -5 -20 12.00 10.91
4 -6 -20 -10.93 9.50
4 6 -20 15.51 12.58
3 -6 -20 394.99 27.97
3 6 -20 400.91 31.30
2 -6 -20 254.82 22.72
2 6 -20 308.21 27.91
1 -6 -20 14.31 10.22
1 6 -20 15.24 12.01
5 0 -21 81.23 15.39
4 0 -21 3.79 11.21
3 0 -21 317.47 29.13
2 0 -21 -10.70 10.52
1 0 -21 494.68 35.45
5 -1 -21 -12.42 11.50
5 1 -21 -3.51 11.69
4 -1 -21 3.94 11.01
4 1 -21 27.94 12.73
3 -1 -21 -11.32 11.41
3 1 -21 9.37 11.28
2 -1 -21 30.62 11.80
1 -1 -21 256.65 28.50
1 1 -21 389.86 29.70
4 -2 -21 142.31 22.57
4 2 -21 131.35 23.18
3 -2 -21 39.26 13.30
3 2 -21 58.28 13.63
2 -2 -21 173.05 24.31
2 2 -21 242.09 23.98
1 -2 -21 52.36 13.10
4 -3 -21 364.25 29.45
4 3 -21 376.30 33.47
3 3 -21 -6.61 12.01
2 -3 -21 92.96 15.01
2 3 -21 120.51 24.55
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 80346
_shelx_res_file
;
TITL import_a.res in P2(1)/n
import.res
created by SHELXL-2018/3 at 12:00:21 on 12-Jul-2023
REM Old TITL TBEN34
REM SHELXT solution in P2(1)/n: R1 0.050, Rweak 0.002, Alpha 0.024
REM 1.264 for 169 systematic absences, Orientation as input
REM Formula found by SHELXT: C18 N2 Sn Cl3
CELL 0.71073 9.1085 13.1958 14.9869 90 102.261 90
ZERR 4 0.0009 0.0013 0.0014 0 0.003 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl N Sn
UNIT 72 52 12 8 4
L.S. 23
PLAN 2
SIZE 0.22 0.33 0.39
TEMP -123
CONF
list 4
MORE -1
BOND $H
fmap 2 53
acta
SHEL 50 0.75
OMIT -2 0 2
OMIT -1 1 1
REM
REM
REM
WGHT 0.006800 2.773900
FVAR 0.42250
SN1 5 0.437221 0.691903 0.748920 11.00000 0.01200 0.01385 =
0.01264 -0.00003 0.00377 0.00132
CL3 3 0.650558 0.645206 0.871563 11.00000 0.01573 0.02596 =
0.01946 0.00313 -0.00085 0.00176
CL1 3 0.274335 0.736504 0.602807 11.00000 0.02057 0.02374 =
0.01443 0.00258 0.00169 0.00317
CL2 3 0.429824 0.860429 0.809201 11.00000 0.02749 0.01739 =
0.02340 -0.00554 0.00840 0.00214
N2 4 0.622934 0.739320 0.677550 11.00000 0.01411 0.01707 =
0.01634 0.00068 0.00304 0.00055
N1 4 0.501324 0.552470 0.675786 11.00000 0.01591 0.01539 =
0.01492 -0.00107 0.00450 0.00032
C1 1 0.268217 0.618638 0.806180 11.00000 0.01515 0.01538 =
0.01503 -0.00130 0.00475 -0.00090
C17 1 0.678160 0.664787 0.631168 11.00000 0.01402 0.02113 =
0.01292 0.00119 0.00226 0.00184
C18 1 0.615614 0.565476 0.631478 11.00000 0.01511 0.02010 =
0.01253 0.00037 0.00285 0.00416
C7 1 0.437671 0.461556 0.676026 11.00000 0.02100 0.01773 =
0.02146 0.00059 0.00408 -0.00166
AFIX 43
H7 2 0.356976 0.453027 0.706415 11.00000 -1.20000
AFIX 0
C2 1 0.119286 0.644282 0.772934 11.00000 0.01631 0.02582 =
0.02190 0.00370 0.00481 0.00250
AFIX 43
H2 2 0.093114 0.687743 0.721470 11.00000 -1.20000
AFIX 0
C3 1 0.007102 0.606501 0.814759 11.00000 0.01498 0.03586 =
0.03012 0.00105 0.00919 -0.00195
AFIX 43
H3 2 -0.094731 0.625359 0.792408 11.00000 -1.20000
AFIX 0
C10 1 0.671622 0.485072 0.586446 11.00000 0.01992 0.02254 =
0.01488 -0.00151 0.00119 0.00890
C8 1 0.487211 0.378283 0.632421 11.00000 0.03233 0.01659 =
0.02376 -0.00156 0.00269 0.00082
AFIX 43
H8 2 0.439814 0.314245 0.633125 11.00000 -1.20000
AFIX 0
C16 1 0.679522 0.832172 0.678011 11.00000 0.02040 0.01942 =
0.02451 0.00304 0.00260 -0.00034
AFIX 43
H16 2 0.641490 0.884058 0.710796 11.00000 -1.20000
AFIX 0
C13 1 0.794001 0.682553 0.583788 11.00000 0.01235 0.03238 =
0.01528 0.00641 0.00348 0.00367
C6 1 0.304657 0.551572 0.879768 11.00000 0.02180 0.02338 =
0.01761 0.00278 0.00444 0.00309
AFIX 43
H6 2 0.406433 0.532876 0.902577 11.00000 -1.20000
AFIX 0
C15 1 0.793384 0.856049 0.631755 11.00000 0.02422 0.02608 =
0.02874 0.00911 0.00460 -0.00612
AFIX 43
H15 2 0.831083 0.923282 0.633077 11.00000 -1.20000
AFIX 0
C5 1 0.192218 0.512062 0.919769 11.00000 0.03200 0.02537 =
0.01712 0.00526 0.00687 -0.00623
AFIX 43
H5 2 0.216871 0.464759 0.968438 11.00000 -1.20000
AFIX 0
C11 1 0.790034 0.505481 0.539182 11.00000 0.02167 0.03613 =
0.01921 -0.00157 0.00710 0.01350
AFIX 43
H11 2 0.828444 0.451887 0.508489 11.00000 -1.20000
AFIX 0
C4 1 0.044352 0.541871 0.888451 11.00000 0.02618 0.03449 =
0.01947 -0.00296 0.01201 -0.01062
AFIX 43
H4 2 -0.031568 0.517732 0.917810 11.00000 -1.20000
AFIX 0
C9 1 0.604252 0.389286 0.588690 11.00000 0.03118 0.02125 =
0.02031 -0.00349 0.00082 0.01183
AFIX 43
H9 2 0.639571 0.332705 0.560140 11.00000 -1.20000
AFIX 0
C12 1 0.847783 0.599717 0.537635 11.00000 0.01705 0.04401 =
0.01873 0.00272 0.00857 0.00815
AFIX 43
H12 2 0.925432 0.611268 0.505372 11.00000 -1.20000
AFIX 0
C14 1 0.850306 0.781851 0.584475 11.00000 0.01649 0.03796 =
0.02439 0.01136 0.00577 -0.00311
AFIX 43
H14 2 0.927037 0.797456 0.552514 11.00000 -1.20000
AFIX 0
HKLF 4
REM import_a.res in P2(1)/n
REM wR2 = 0.0545, GooF = S = 1.142, Restrained GooF = 1.142 for all data
REM R1 = 0.0246 for 3974 Fo > 4sig(Fo) and 0.0289 for all 4356 data
REM 217 parameters refined using 0 restraints
END
WGHT 0.0068 2.7739
REM Highest difference peak 0.435, deepest hole -0.769, 1-sigma level 0.100
Q1 1 0.1953 0.6397 0.8011 11.00000 0.05 0.44
Q2 1 0.3271 0.6637 0.7989 11.00000 0.05 0.41
;
_shelx_res_checksum 52359
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.43722(2) 0.69190(2) 0.74892(2) 0.01266(5) Uani d 1 . .
Cl Cl3 0.65056(6) 0.64521(5) 0.87156(4) 0.02106(12) Uani d 1 . .
Cl Cl1 0.27434(6) 0.73650(4) 0.60281(4) 0.01988(11) Uani d 1 . .
Cl Cl2 0.42982(7) 0.86043(4) 0.80920(4) 0.02232(12) Uani d 1 . .
N N2 0.6229(2) 0.73932(15) 0.67755(13) 0.0159(4) Uani d 1 . .
N N1 0.5013(2) 0.55247(14) 0.67579(13) 0.0152(4) Uani d 1 . .
C C1 0.2682(2) 0.61864(17) 0.80618(15) 0.0150(4) Uani d 1 . .
C C17 0.6782(2) 0.66479(18) 0.63117(15) 0.0161(4) Uani d 1 . .
C C18 0.6156(2) 0.56548(18) 0.63148(15) 0.0159(4) Uani d 1 . .
C C7 0.4377(3) 0.46156(18) 0.67603(16) 0.0201(5) Uani d 1 . .
H H7 0.356976 0.453027 0.706415 0.024 Uiso calc 1 . .
C C2 0.1193(3) 0.64428(19) 0.77293(17) 0.0212(5) Uani d 1 . .
H H2 0.093114 0.687743 0.721470 0.025 Uiso calc 1 . .
C C3 0.0071(3) 0.6065(2) 0.81476(18) 0.0263(5) Uani d 1 . .
H H3 -0.094731 0.625359 0.792408 0.032 Uiso calc 1 . .
C C10 0.6716(3) 0.48507(19) 0.58645(16) 0.0195(5) Uani d 1 . .
C C8 0.4872(3) 0.37828(19) 0.63242(17) 0.0247(5) Uani d 1 . .
H H8 0.439814 0.314245 0.633125 0.030 Uiso calc 1 . .
C C16 0.6795(3) 0.83217(19) 0.67801(17) 0.0218(5) Uani d 1 . .
H H16 0.641490 0.884058 0.710796 0.026 Uiso calc 1 . .
C C13 0.7940(2) 0.6826(2) 0.58379(16) 0.0199(5) Uani d 1 . .
C C6 0.3047(3) 0.55157(19) 0.87977(16) 0.0209(5) Uani d 1 . .
H H6 0.406433 0.532876 0.902577 0.025 Uiso calc 1 . .
C C15 0.7934(3) 0.8560(2) 0.63175(18) 0.0265(5) Uani d 1 . .
H H15 0.831083 0.923282 0.633077 0.032 Uiso calc 1 . .
C C5 0.1922(3) 0.5121(2) 0.91977(17) 0.0246(5) Uani d 1 . .
H H5 0.216871 0.464759 0.968438 0.030 Uiso calc 1 . .
C C11 0.7900(3) 0.5055(2) 0.53918(17) 0.0253(5) Uani d 1 . .
H H11 0.828444 0.451887 0.508489 0.030 Uiso calc 1 . .
C C4 0.0444(3) 0.5419(2) 0.88845(17) 0.0256(5) Uani d 1 . .
H H4 -0.031568 0.517732 0.917810 0.031 Uiso calc 1 . .
C C9 0.6043(3) 0.38929(19) 0.58869(17) 0.0249(5) Uani d 1 . .
H H9 0.639571 0.332705 0.560140 0.030 Uiso calc 1 . .
C C12 0.8478(3) 0.5997(2) 0.53763(17) 0.0259(6) Uani d 1 . .
H H12 0.925432 0.611268 0.505372 0.031 Uiso calc 1 . .
C C14 0.8503(3) 0.7819(2) 0.58447(18) 0.0261(5) Uani d 1 . .
H H14 0.927037 0.797456 0.552514 0.031 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn1 0.01200(7) 0.01385(8) 0.01264(8) 0.00132(5) 0.00377(5) -0.00003(5)
Cl3 0.0157(2) 0.0260(3) 0.0195(3) 0.0018(2) -0.0009(2) 0.0031(2)
Cl1 0.0206(3) 0.0237(3) 0.0144(2) 0.0032(2) 0.0017(2) 0.0026(2)
Cl2 0.0275(3) 0.0174(3) 0.0234(3) 0.0021(2) 0.0084(2) -0.0055(2)
N2 0.0141(9) 0.0171(9) 0.0163(9) 0.0006(7) 0.0030(7) 0.0007(7)
N1 0.0159(9) 0.0154(9) 0.0149(9) 0.0003(7) 0.0045(7) -0.0011(7)
C1 0.0152(10) 0.0154(10) 0.0150(10) -0.0009(8) 0.0047(8) -0.0013(8)
C17 0.0140(10) 0.0211(11) 0.0129(10) 0.0018(8) 0.0023(8) 0.0012(8)
C18 0.0151(10) 0.0201(11) 0.0125(10) 0.0042(8) 0.0029(8) 0.0004(8)
C7 0.0210(11) 0.0177(11) 0.0215(12) -0.0017(9) 0.0041(9) 0.0006(9)
C2 0.0163(11) 0.0258(13) 0.0219(12) 0.0025(9) 0.0048(9) 0.0037(10)
C3 0.0150(11) 0.0359(15) 0.0301(14) -0.0020(10) 0.0092(10) 0.0010(11)
C10 0.0199(11) 0.0225(12) 0.0149(11) 0.0089(9) 0.0012(9) -0.0015(9)
C8 0.0323(14) 0.0166(11) 0.0238(12) 0.0008(10) 0.0027(10) -0.0016(9)
C16 0.0204(11) 0.0194(12) 0.0245(12) -0.0003(9) 0.0026(9) 0.0030(9)
C13 0.0123(10) 0.0324(13) 0.0153(11) 0.0037(9) 0.0035(8) 0.0064(9)
C6 0.0218(11) 0.0234(12) 0.0176(11) 0.0031(9) 0.0044(9) 0.0028(9)
C15 0.0242(12) 0.0261(13) 0.0287(14) -0.0061(10) 0.0046(10) 0.0091(11)
C5 0.0320(13) 0.0254(13) 0.0171(11) -0.0062(10) 0.0069(10) 0.0053(10)
C11 0.0217(12) 0.0361(15) 0.0192(12) 0.0135(11) 0.0071(9) -0.0016(10)
C4 0.0262(13) 0.0345(14) 0.0195(12) -0.0106(11) 0.0120(10) -0.0030(10)
C9 0.0312(13) 0.0212(12) 0.0203(12) 0.0118(10) 0.0008(10) -0.0035(9)
C12 0.0171(11) 0.0440(16) 0.0187(12) 0.0082(11) 0.0086(9) 0.0027(11)
C14 0.0165(11) 0.0380(15) 0.0244(13) -0.0031(10) 0.0058(9) 0.0114(11)
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'
Sn Sn -0.6537 1.4246 '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
Cl1 Sn1 Cl3 . . 165.07(2) yes
Cl2 Sn1 Cl3 . . 91.82(2) yes
Cl2 Sn1 Cl1 . . 93.08(2) yes
N2 Sn1 Cl3 . . 82.62(5) yes
N2 Sn1 Cl1 . . 83.27(5) yes
N2 Sn1 Cl2 . . 90.30(5) yes
N2 Sn1 N1 . . 72.77(7) yes
N1 Sn1 Cl3 . . 85.10(5) yes
N1 Sn1 Cl1 . . 86.12(5) yes
N1 Sn1 Cl2 . . 163.04(5) yes
C1 Sn1 Cl3 . . 96.23(6) ?
C1 Sn1 Cl1 . . 96.68(6) ?
C1 Sn1 Cl2 . . 100.76(6) ?
C1 Sn1 N2 . . 168.92(8) yes
C1 Sn1 N1 . . 96.16(8) ?
C17 N2 Sn1 . . 115.73(15) ?
C16 N2 Sn1 . . 125.32(16) ?
C16 N2 C17 . . 118.9(2) ?
C18 N1 Sn1 . . 115.71(15) ?
C7 N1 Sn1 . . 124.69(15) ?
C7 N1 C18 . . 119.6(2) ?
C2 C1 Sn1 . . 118.52(17) ?
C2 C1 C6 . . 119.3(2) ?
C6 C1 Sn1 . . 122.04(17) ?
N2 C17 C18 . . 118.0(2) ?
N2 C17 C13 . . 122.3(2) ?
C13 C17 C18 . . 119.7(2) ?
N1 C18 C17 . . 117.7(2) ?
N1 C18 C10 . . 122.1(2) ?
C10 C18 C17 . . 120.2(2) ?
N1 C7 H7 . . 119.3 ?
N1 C7 C8 . . 121.4(2) ?
C8 C7 H7 . . 119.3 ?
C1 C2 H2 . . 119.8 ?
C1 C2 C3 . . 120.3(2) ?
C3 C2 H2 . . 119.8 ?
C2 C3 H3 . . 120.0 ?
C4 C3 C2 . . 120.0(2) ?
C4 C3 H3 . . 120.0 ?
C18 C10 C11 . . 118.8(2) ?
C9 C10 C18 . . 117.4(2) ?
C9 C10 C11 . . 123.8(2) ?
C7 C8 H8 . . 120.0 ?
C9 C8 C7 . . 120.0(2) ?
C9 C8 H8 . . 120.0 ?
N2 C16 H16 . . 118.9 ?
N2 C16 C15 . . 122.2(2) ?
C15 C16 H16 . . 118.9 ?
C17 C13 C12 . . 119.0(2) ?
C14 C13 C17 . . 117.5(2) ?
C14 C13 C12 . . 123.5(2) ?
C1 C6 H6 . . 119.9 ?
C5 C6 C1 . . 120.2(2) ?
C5 C6 H6 . . 119.9 ?
C16 C15 H15 . . 120.1 ?
C14 C15 C16 . . 119.7(2) ?
C14 C15 H15 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C4 C5 C6 . . 119.9(2) ?
C4 C5 H5 . . 120.1 ?
C10 C11 H11 . . 119.4 ?
C12 C11 C10 . . 121.1(2) ?
C12 C11 H11 . . 119.4 ?
C3 C4 C5 . . 120.2(2) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C10 C9 H9 . . 120.2 ?
C8 C9 C10 . . 119.5(2) ?
C8 C9 H9 . . 120.2 ?
C13 C12 H12 . . 119.4 ?
C11 C12 C13 . . 121.2(2) ?
C11 C12 H12 . . 119.4 ?
C13 C14 H14 . . 120.3 ?
C15 C14 C13 . . 119.4(2) ?
C15 C14 H14 . . 120.3 ?
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
Sn1 Cl3 . 2.4530(6) yes
Sn1 Cl1 . 2.4419(6) yes
Sn1 Cl2 . 2.4067(6) yes
Sn1 N2 . 2.2728(19) yes
Sn1 N1 . 2.2802(19) yes
Sn1 C1 . 2.145(2) yes
N2 C17 . 1.361(3) ?
N2 C16 . 1.329(3) ?
N1 C18 . 1.359(3) ?
N1 C7 . 1.333(3) ?
C1 C2 . 1.384(3) ?
C1 C6 . 1.398(3) ?
C17 C18 . 1.429(3) ?
C17 C13 . 1.411(3) ?
C18 C10 . 1.410(3) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.401(3) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.399(3) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.379(4) ?
C10 C11 . 1.436(3) ?
C10 C9 . 1.409(4) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.373(4) ?
C16 H16 . 0.9500 ?
C16 C15 . 1.400(3) ?
C13 C12 . 1.434(4) ?
C13 C14 . 1.406(4) ?
C6 H6 . 0.9500 ?
C6 C5 . 1.393(3) ?
C15 H15 . 0.9500 ?
C15 C14 . 1.373(4) ?
C5 H5 . 0.9500 ?
C5 C4 . 1.386(4) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.352(4) ?
C4 H4 . 0.9500 ?
C9 H9 . 0.9500 ?
C12 H12 . 0.9500 ?
C14 H14 . 0.9500 ?
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
C15 H15 Cl3 2_656 0.95 2.94 3.8510(10) 139 yes
C5 H5 Cl3 3_667 0.95 2.84 3.773(2) 166 yes
C9 H9 Cl1 3_666 0.95 2.87 3.683(2) 144 yes
C2 H2 Cl1 . 0.95 2.75 3.392(2) 126 yes
C6 H6 Cl3 . 0.95 2.86 3.4110(10) 124 yes
C16 H16 Cl2 . 0.95 2.97 3.328(3) 126 yes
C7 H7 Cl2 2_546 0.95 2.85 3.6540(10) 143 yes
C12 H12 Cl2 4_675 0.95 2.97 3.693(4) 133 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
Sn1 N2 C17 C18 . . . . 0.0(3) ?
Sn1 N2 C17 C13 . . . . -179.75(16) ?
Sn1 N2 C16 C15 . . . . -179.48(18) ?
Sn1 N1 C18 C17 . . . . -3.1(3) ?
Sn1 N1 C18 C10 . . . . 177.34(17) ?
Sn1 N1 C7 C8 . . . . -177.42(18) ?
Sn1 C1 C2 C3 . . . . -173.21(19) ?
Sn1 C1 C6 C5 . . . . 174.69(18) ?
N2 C17 C18 N1 . . . . 2.1(3) ?
N2 C17 C18 C10 . . . . -178.3(2) ?
N2 C17 C13 C12 . . . . 179.1(2) ?
N2 C17 C13 C14 . . . . -1.1(3) ?
N2 C16 C15 C14 . . . . -0.4(4) ?
N1 C18 C10 C11 . . . . 178.4(2) ?
N1 C18 C10 C9 . . . . 0.1(3) ?
N1 C7 C8 C9 . . . . 0.4(4) ?
C1 C2 C3 C4 . . . . -1.2(4) ?
C1 C6 C5 C4 . . . . -2.1(4) ?
C17 N2 C16 C15 . . . . 0.5(3) ?
C17 C18 C10 C11 . . . . -1.2(3) ?
C17 C18 C10 C9 . . . . -179.5(2) ?
C17 C13 C12 C11 . . . . -0.3(4) ?
C17 C13 C14 C15 . . . . 1.2(4) ?
C18 N1 C7 C8 . . . . 0.8(3) ?
C18 C17 C13 C12 . . . . -0.7(3) ?
C18 C17 C13 C14 . . . . 179.1(2) ?
C18 C10 C11 C12 . . . . 0.1(4) ?
C18 C10 C9 C8 . . . . 1.1(3) ?
C7 N1 C18 C17 . . . . 178.6(2) ?
C7 N1 C18 C10 . . . . -1.0(3) ?
C7 C8 C9 C10 . . . . -1.3(4) ?
C2 C1 C6 C5 . . . . -0.8(4) ?
C2 C3 C4 C5 . . . . -1.7(4) ?
C10 C11 C12 C13 . . . . 0.6(4) ?
C16 N2 C17 C18 . . . . -179.9(2) ?
C16 N2 C17 C13 . . . . 0.3(3) ?
C16 C15 C14 C13 . . . . -0.5(4) ?
C13 C17 C18 N1 . . . . -178.2(2) ?
C13 C17 C18 C10 . . . . 1.4(3) ?
C6 C1 C2 C3 . . . . 2.4(4) ?
C6 C5 C4 C3 . . . . 3.3(4) ?
C11 C10 C9 C8 . . . . -177.2(2) ?
C9 C10 C11 C12 . . . . 178.4(2) ?
C12 C13 C14 C15 . . . . -179.0(2) ?
C14 C13 C12 C11 . . . . 179.9(2) ?