#------------------------------------------------------------------------------
#$Date: 2022-10-01 03:02:04 +0100 (Sat, 01 Oct 2022) $
#$Revision: 278296 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244187.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_2244187
loop_
_publ_author_name
'Tinapple, Elizabeth'
'Farrar, Sam'
'Johnston, Dean H.'
_publ_section_title
;
Crystal structures and hydrogen-bonding analysis of a series of benzamide
complexes of zinc(II) chloride
;
_journal_coeditor_code ZL5023
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 880
_journal_page_last 886
_journal_paper_doi 10.1107/S2056989021008264
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac '[Zn Cl2 (C8 H9 N O)2]'
_chemical_formula_moiety 'C16 H18 Cl2 N2 O2 Zn'
_chemical_formula_sum 'C16 H18 Cl2 N2 O2 Zn'
_chemical_formula_weight 406.59
_chemical_name_systematic
;
Dichloridobis(3-methylbenzamide-\kO)zinc(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_cell_angle_alpha 90
_cell_angle_beta 108.021(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.9452(11)
_cell_length_b 18.9742(16)
_cell_length_c 7.0651(6)
_cell_measurement_reflns_used 6211
_cell_measurement_temperature 100
_cell_measurement_theta_max 28.71
_cell_measurement_theta_min 3.13
_cell_volume 1777.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2020)
;
_computing_data_collection
;
BIS (Bruker, 2020)
;
_computing_data_reduction
;
SAINT (Bruker, 2020)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2020)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 99.97
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device 'three-circle diffractometer'
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0274
_diffrn_reflns_av_unetI/netI 0.0207
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_k_min -25
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 12177
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.722
_diffrn_reflns_theta_min 1.874
_diffrn_source 'sealed tube'
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.691
_exptl_absorpt_correction_T_max 0.7458
_exptl_absorpt_correction_T_min 0.6199
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour 'clear light colourless'
_exptl_crystal_density_diffrn 1.519
_exptl_crystal_description needle
_exptl_crystal_F_000 832
_exptl_crystal_size_max 0.42
_exptl_crystal_size_mid 0.141
_exptl_crystal_size_min 0.135
_refine_diff_density_max 0.390
_refine_diff_density_min -0.257
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.051
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 113
_refine_ls_number_reflns 2295
_refine_ls_number_restraints 17
_refine_ls_restrained_S_all 1.052
_refine_ls_R_factor_all 0.0293
_refine_ls_R_factor_gt 0.0224
_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^)+(0.0284P)^2^+1.5576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0553
_refine_ls_wR_factor_ref 0.0588
_reflns_number_gt 2023
_reflns_number_total 2295
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zl5023sup1.cif
_cod_data_source_block 3
_cod_database_code 2244187
_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 0.537
_shelx_estimated_absorpt_t_max 0.804
_shelx_hkl_file
;
2 0 0 1470.85 35.00
4 0 0 7345.77 172.98
4 0 0 7185.18 173.28
-4 0 0 7556.84 173.48
6 0 0 548.75 14.20
6 0 0 551.94 14.80
-6 0 0 548.75 14.90
-8 0 0 2687.73 64.79
-8 0 0 2758.52 66.99
8 0 0 2753.92 65.99
8 0 0 2728.83 64.89
8 0 0 2790.92 66.79
10 0 0 294.97 9.60
-10 0 0 308.07 10.50
12 0 0 5.70 2.40
-12 0 0 -1.30 2.20
14 0 0 19.20 3.70
-14 0 0 19.10 3.90
16 0 0 332.47 13.10
-16 0 0 325.97 13.80
1 -1 0 2300.17 55.89
1 1 0 2436.96 55.69
3 -1 0 633.34 16.00
5 -1 0 28.70 2.40
-5 -1 0 27.50 2.20
5 -1 0 31.70 2.00
5 1 0 29.00 2.00
-5 1 0 30.10 2.20
-7 -1 0 370.56 9.00
-7 -1 0 345.37 10.60
7 -1 0 345.17 9.80
7 1 0 328.77 9.90
-7 1 0 369.06 10.60
7 1 0 354.16 9.10
9 -1 0 847.02 22.60
-9 -1 0 848.52 22.60
9 -1 0 779.72 21.30
-9 1 0 864.01 22.50
9 1 0 797.42 21.50
-11 -1 0 35.10 3.90
11 -1 0 24.80 3.00
-11 1 0 34.80 3.90
11 1 0 34.40 3.30
-13 -1 0 0.90 2.70
13 -1 0 0.10 2.50
13 1 0 5.10 2.70
-13 1 0 2.00 2.70
-15 -1 0 118.39 8.30
15 -1 0 120.99 8.00
15 1 0 130.29 8.20
-15 1 0 129.39 8.20
-17 -1 0 75.19 7.50
17 -1 0 81.09 6.90
-17 1 0 80.09 7.70
17 1 0 85.29 7.10
0 -2 0 471.05 11.70
2 -2 0 9.80 1.20
4 -2 0 25.30 2.30
4 -2 0 26.00 1.70
-4 -2 0 27.00 1.90
-4 2 0 21.70 1.60
4 2 0 23.70 1.80
-4 2 0 28.50 1.90
6 -2 0 9.80 1.40
-6 -2 0 8.90 1.60
6 -2 0 7.80 1.80
-6 -2 0 9.40 1.00
6 2 0 8.10 1.30
-6 2 0 8.00 1.50
6 2 0 11.40 1.10
-8 -2 0 330.67 10.50
-8 -2 0 326.17 8.70
8 -2 0 337.77 9.60
8 2 0 327.27 9.80
-8 2 0 344.37 10.40
8 2 0 321.57 8.80
10 -2 0 24.60 2.60
10 -2 0 24.60 3.30
-10 -2 0 26.10 3.30
10 2 0 28.90 2.90
-10 2 0 22.20 3.00
-12 -2 0 83.49 6.00
12 -2 0 86.89 5.60
-12 2 0 95.29 6.10
12 2 0 90.29 5.70
-14 -2 0 9.80 3.40
14 -2 0 4.70 3.00
-14 2 0 7.00 3.30
14 2 0 5.00 3.20
-16 -2 0 41.00 5.70
16 -2 0 56.59 5.60
16 2 0 56.79 6.00
-16 2 0 52.49 6.10
-1 -3 0 403.86 10.30
1 -3 0 402.26 10.70
1 3 0 410.66 10.40
3 -3 0 2488.95 60.29
-3 -3 0 2623.84 59.79
-3 -3 0 2600.64 59.59
3 3 0 2317.37 59.39
-5 -3 0 52.79 2.80
-5 -3 0 46.10 2.00
5 -3 0 48.50 2.40
5 -3 0 47.80 3.20
5 3 0 48.50 2.60
-5 3 0 50.29 2.60
-5 3 0 52.19 2.40
5 3 0 48.40 2.20
7 -3 0 95.99 4.00
-7 -3 0 100.89 3.40
7 -3 0 100.09 5.10
-7 -3 0 95.79 4.50
-7 3 0 101.69 4.40
7 3 0 101.29 4.30
-9 -3 0 41.40 2.60
9 -3 0 42.40 3.40
-9 -3 0 39.90 3.70
9 -3 0 36.80 3.90
9 3 0 39.60 3.50
-9 3 0 43.60 3.60
11 -3 0 136.39 6.30
11 -3 0 144.99 7.60
-11 -3 0 148.59 7.20
11 3 0 136.99 6.50
-11 3 0 138.19 6.80
-13 -3 0 97.59 6.80
13 -3 0 114.29 6.50
-13 3 0 111.09 6.90
13 3 0 102.49 6.60
15 -3 0 22.90 4.10
-15 -3 0 18.30 4.20
15 3 0 15.20 4.20
-15 3 0 18.10 4.20
-17 -3 0 -3.60 4.00
17 -3 0 -2.20 4.00
-17 3 0 2.20 3.90
17 3 0 -0.10 4.20
0 -4 0 1819.12 43.80
-2 -4 0 1098.29 26.30
2 -4 0 1070.19 26.90
-2 -4 0 1102.39 26.20
2 4 0 1033.70 26.00
2 4 0 1080.49 26.40
4 -4 0 532.95 13.50
4 -4 0 531.45 14.80
-4 -4 0 548.65 14.10
-4 -4 0 544.85 13.40
4 4 0 538.55 13.80
-4 4 0 519.65 14.00
-4 4 0 544.35 13.50
6 -4 0 438.66 11.70
6 -4 0 448.56 13.20
-6 -4 0 450.85 11.40
-6 -4 0 438.46 12.50
-6 4 0 417.96 11.60
6 4 0 436.36 12.00
-6 4 0 456.05 12.20
-8 -4 0 326.27 9.10
-8 -4 0 342.57 10.70
8 -4 0 353.06 11.40
8 -4 0 325.87 9.70
-8 4 0 337.57 10.30
8 4 0 335.17 10.10
-10 -4 0 310.97 10.80
10 -4 0 299.07 9.60
10 -4 0 299.97 11.30
10 4 0 296.97 9.90
-10 4 0 308.37 10.40
12 -4 0 208.58 8.40
-12 -4 0 199.78 9.20
-12 4 0 216.48 8.90
12 4 0 223.38 8.80
-14 -4 0 67.39 6.40
14 -4 0 74.99 6.30
14 4 0 57.69 5.50
-14 4 0 74.49 6.50
16 -4 0 36.70 4.80
-16 -4 0 33.80 5.50
16 4 0 43.50 5.60
-16 4 0 28.40 5.10
1 -5 0 671.33 17.40
-1 -5 0 662.43 17.00
-1 -5 0 627.94 16.30
1 -5 0 682.43 16.50
1 5 0 678.43 16.30
3 -5 0 269.07 6.90
3 -5 0 245.18 8.20
-3 -5 0 248.28 6.90
-3 -5 0 254.37 7.20
-3 -5 0 253.67 7.30
3 5 0 235.48 7.00
-3 5 0 256.97 6.80
-5 -5 0 489.25 12.50
5 -5 0 483.15 12.70
5 -5 0 487.25 14.30
-5 -5 0 487.75 13.30
-5 5 0 496.85 12.90
-5 5 0 486.85 12.60
5 5 0 487.05 13.00
7 -5 0 626.24 16.20
7 -5 0 683.03 19.00
-7 -5 0 661.23 16.80
-7 -5 0 658.23 18.10
7 -5 0 684.43 17.20
7 5 0 669.53 17.50
-7 5 0 683.73 17.60
-7 5 0 644.14 17.00
-9 -5 0 659.03 17.70
-9 -5 0 666.53 19.60
9 -5 0 693.23 18.40
9 -5 0 733.83 20.60
9 5 0 706.23 18.90
-9 5 0 720.13 19.20
11 -5 0 283.77 9.50
-11 -5 0 270.77 10.60
11 -5 0 285.97 11.50
11 5 0 286.17 10.00
-11 5 0 273.87 10.00
13 -5 0 8.90 2.90
-13 -5 0 8.40 3.20
13 5 0 9.60 3.20
-13 5 0 13.80 3.30
15 -5 0 15.30 3.80
-15 -5 0 17.10 4.30
15 5 0 19.70 4.40
-15 5 0 18.10 4.20
-17 -5 0 92.39 8.80
17 -5 0 107.89 8.30
17 5 0 79.29 7.20
-17 5 0 94.79 10.80
0 -6 0 676.43 17.70
0 -6 0 671.53 16.70
0 6 0 669.33 16.60
2 -6 0 4.30 0.80
-2 -6 0 3.40 1.10
-2 -6 0 6.60 1.00
2 -6 0 6.10 1.60
-2 -6 0 6.20 1.10
2 6 0 5.70 1.50
2 6 0 4.50 1.00
-2 6 0 5.60 1.00
-4 -6 0 145.89 5.00
4 -6 0 130.49 4.20
-4 -6 0 138.49 4.50
-4 -6 0 139.89 4.90
4 -6 0 140.59 5.90
4 -6 0 147.29 4.50
-4 6 0 137.59 4.50
4 6 0 134.89 4.70
6 -6 0 356.96 9.80
-6 -6 0 390.66 11.30
6 -6 0 378.76 12.30
-6 -6 0 387.96 10.30
6 -6 0 394.96 10.50
6 6 0 380.76 10.80
-6 6 0 381.86 10.40
-6 6 0 383.46 10.60
8 -6 0 1010.10 26.80
-8 -6 0 968.60 25.80
-8 -6 0 945.11 24.10
8 -6 0 976.10 24.60
8 6 0 957.70 25.00
-8 6 0 967.40 25.10
-8 6 0 953.90 24.40
-10 -6 0 18.10 3.00
10 -6 0 18.60 3.60
10 -6 0 15.70 2.40
-10 6 0 14.00 2.60
10 6 0 15.60 2.60
12 -6 0 45.50 4.00
-12 -6 0 51.69 5.00
12 -6 0 36.10 5.40
12 6 0 44.00 4.30
-12 6 0 51.19 4.90
-14 -6 0 28.70 4.80
14 -6 0 37.30 4.30
-14 6 0 32.00 4.50
14 6 0 42.10 5.00
16 -6 0 64.99 5.80
-16 -6 0 62.49 6.70
16 6 0 73.99 6.70
-1 -7 0 37.10 2.10
1 -7 0 44.70 3.10
-1 -7 0 37.80 2.80
1 -7 0 39.10 2.10
1 7 0 42.00 2.30
-1 7 0 39.30 2.10
-3 -7 0 525.85 13.80
3 -7 0 534.25 15.20
-3 -7 0 536.05 13.70
-3 -7 0 514.65 14.40
3 -7 0 514.95 13.40
3 7 0 518.05 14.50
-3 7 0 560.64 13.50
3 7 0 535.75 13.80
5 -7 0 230.78 8.60
-5 -7 0 232.68 7.40
-5 -7 0 224.28 7.40
-5 -7 0 229.08 6.80
5 -7 0 216.38 6.30
5 -7 0 240.68 6.90
-5 7 0 230.18 6.70
5 7 0 224.08 7.10
-5 7 0 219.18 6.80
-7 -7 0 78.39 4.30
7 -7 0 72.89 5.20
-7 -7 0 66.39 3.30
7 -7 0 66.79 2.80
7 -7 0 69.29 3.70
-7 7 0 72.39 3.50
7 7 0 64.39 3.90
-7 7 0 71.29 3.60
-9 -7 0 8.20 2.30
9 -7 0 7.80 2.90
9 -7 0 10.70 2.10
-9 -7 0 7.80 1.70
9 7 0 7.80 2.20
-9 7 0 7.90 1.80
-9 7 0 12.40 2.10
11 -7 0 239.48 8.60
-11 -7 0 223.88 9.70
11 -7 0 246.68 10.90
-11 7 0 235.58 9.00
11 7 0 232.18 9.20
13 -7 0 8.80 3.10
-13 -7 0 15.00 3.80
13 7 0 9.80 3.40
-13 7 0 9.80 3.70
-15 -7 0 13.70 4.40
15 -7 0 13.30 3.80
15 7 0 24.80 4.90
-17 -7 0 -3.70 3.70
17 7 0 -0.20 4.40
0 -8 0 92.29 3.60
0 -8 0 106.89 4.80
0 8 0 99.59 3.60
2 -8 0 97.69 5.00
2 -8 0 100.39 3.60
-2 -8 0 103.79 3.80
-2 -8 0 108.59 4.70
-2 -8 0 100.79 3.50
2 8 0 103.79 3.90
-2 8 0 109.09 3.70
4 -8 0 1147.29 28.30
4 -8 0 1149.29 30.80
-4 -8 0 1161.78 29.60
-4 -8 0 1182.98 28.80
-4 -8 0 1169.18 29.00
-4 8 0 1173.18 28.50
4 8 0 1160.68 29.80
4 8 0 1168.68 28.90
6 -8 0 1120.99 27.80
-6 -8 0 1135.19 29.20
-6 -8 0 1160.88 28.40
6 -8 0 1194.68 28.40
6 -8 0 1121.29 30.70
-6 8 0 1123.59 28.30
6 8 0 1147.19 28.80
-6 8 0 1128.39 28.20
-8 -8 0 189.88 6.50
8 -8 0 212.38 6.90
8 -8 0 222.28 9.30
-8 -8 0 198.38 7.70
8 8 0 184.08 7.30
-8 8 0 199.68 6.70
-8 8 0 199.48 7.00
-10 -8 0 39.20 4.10
10 -8 0 33.60 4.80
-10 -8 0 31.10 2.80
10 -8 0 32.10 3.20
-10 8 0 31.90 3.50
-10 8 0 32.70 3.00
10 8 0 32.70 3.60
12 -8 0 270.07 12.40
-12 -8 0 268.77 11.20
12 -8 0 279.27 9.80
12 8 0 264.97 10.50
14 -8 0 162.18 8.00
-14 -8 0 131.19 8.90
14 8 0 147.89 8.80
-16 -8 0 -0.80 3.80
16 8 0 -1.30 4.10
-1 -9 0 114.59 5.20
-1 -9 0 114.59 4.10
1 -9 0 106.89 4.00
1 -9 0 116.89 5.50
-1 9 0 108.49 4.00
1 9 0 117.69 4.20
3 -9 0 949.31 23.40
-3 -9 0 930.41 23.70
3 -9 0 979.90 25.70
-3 -9 0 948.81 24.90
-3 -9 0 928.91 23.50
3 9 0 917.91 23.70
-3 9 0 969.30 23.40
-5 -9 0 964.50 25.90
5 -9 0 996.60 24.60
-5 -9 0 1009.40 25.10
5 -9 0 1031.40 27.40
-5 -9 0 1005.40 25.50
5 -9 0 1037.60 24.90
-5 9 0 961.50 24.50
5 9 0 974.00 25.20
-5 9 0 980.70 24.80
5 9 0 1000.10 26.20
-7 -9 0 253.07 8.10
7 -9 0 264.57 7.70
7 -9 0 253.17 10.40
7 -9 0 276.37 8.20
-7 -9 0 264.17 9.00
-7 9 0 256.97 8.00
7 9 0 251.07 8.60
-7 9 0 252.17 10.10
9 -9 0 170.38 8.90
9 -9 0 170.28 6.50
-9 -9 0 162.38 7.40
-9 -9 0 166.38 6.30
-9 9 0 168.18 6.40
9 9 0 158.08 7.00
11 -9 0 324.57 10.70
11 -9 0 330.17 13.60
-11 -9 0 326.07 12.30
11 9 0 318.97 11.50
13 -9 0 154.08 7.80
-13 -9 0 163.88 9.10
13 9 0 164.08 8.80
-15 -9 0 8.20 4.10
15 9 0 1.60 4.10
0 -10 0 2.90 1.10
0 -10 0 0.90 1.50
0 10 0 3.20 1.10
-2 -10 0 361.26 11.30
-2 -10 0 348.87 10.00
-2 -10 0 333.27 9.40
2 -10 0 348.47 9.70
2 -10 0 367.56 11.80
-2 10 0 366.26 9.70
2 10 0 354.06 10.00
-4 -10 0 1288.57 32.50
-4 -10 0 1285.37 33.70
4 -10 0 1365.46 34.90
4 -10 0 1319.77 32.10
-4 -10 0 1291.37 32.50
-4 10 0 1331.07 32.20
4 10 0 1306.67 32.60
6 -10 0 47.30 3.30
-6 -10 0 53.89 3.30
6 -10 0 54.49 5.20
-6 -10 0 44.30 3.50
6 -10 0 44.90 2.70
-6 -10 0 43.80 3.80
6 10 0 51.99 4.30
-6 10 0 50.19 3.20
6 10 0 51.29 3.60
-8 -10 0 120.49 5.20
8 -10 0 113.09 7.40
-8 -10 0 115.59 5.90
8 -10 0 114.99 5.20
-8 10 0 109.49 5.00
8 10 0 111.69 5.70
10 -10 0 181.28 10.00
-10 -10 0 163.78 6.90
10 -10 0 180.58 7.20
-10 -10 0 188.98 8.40
10 10 0 177.18 8.10
-10 10 0 173.38 7.00
12 -10 0 394.36 16.20
12 -10 0 396.76 12.80
-12 -10 0 394.16 14.50
12 10 0 415.46 13.90
-14 -10 0 -0.10 3.50
14 10 0 -0.50 3.70
-16 -10 0 1.10 4.30
16 10 0 -1.40 4.50
-1 -11 0 1.30 0.70
1 -11 0 3.70 1.90
-1 -11 0 0.70 1.10
1 -11 0 0.30 1.10
-1 -11 0 1.90 1.70
-1 11 0 0.30 1.00
1 11 0 0.40 1.10
3 -11 0 141.19 4.90
-3 -11 0 146.69 6.30
-3 -11 0 127.49 5.10
3 -11 0 142.69 7.00
-3 -11 0 126.79 4.70
3 11 0 130.89 5.20
-3 11 0 138.79 5.00
-5 -11 0 15.30 2.20
-5 -11 0 13.10 2.00
5 -11 0 16.70 3.20
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3 -9 -8 434.36 15.30
-3 9 8 419.36 14.80
1 -9 -8 234.68 10.50
-1 -9 -8 0.40 3.00
1 -9 8 0.10 3.70
-1 9 -8 2.00 3.50
10 -10 -8 76.09 6.20
-10 -10 8 69.99 6.00
10 -10 -8 79.09 7.40
-10 10 8 85.39 6.90
10 10 -8 81.29 6.70
8 -10 -8 1.20 3.30
-8 -10 8 6.10 3.40
8 -10 -8 4.50 3.00
-8 10 8 6.60 2.90
8 10 -8 12.50 3.90
-6 -10 8 -0.20 2.70
6 -10 -8 0.60 2.50
6 -10 -8 -1.70 2.50
-6 10 8 -3.10 2.20
6 10 -8 0.00 3.20
4 -10 -8 40.30 4.30
4 -10 -8 37.10 4.70
-4 10 8 43.90 4.80
4 10 -8 40.50 9.90
2 -10 -8 227.58 9.10
2 -10 -8 220.58 10.30
-2 10 8 215.38 9.90
0 -10 8 17.50 4.30
0 -10 -8 18.90 4.00
0 10 -8 19.70 4.10
9 -11 -8 16.20 3.90
-9 -11 8 16.90 4.00
9 -11 -8 14.80 3.70
9 11 -8 13.30 4.20
-9 11 8 13.10 3.50
7 -11 -8 73.09 6.70
-7 -11 8 62.09 5.40
7 -11 -8 74.49 6.20
7 11 -8 58.29 5.60
-7 11 8 66.59 5.90
-5 -11 8 47.20 4.90
5 -11 -8 50.19 4.90
5 -11 -8 38.40 4.90
5 11 -8 43.10 4.80
-5 11 8 42.80 4.80
3 -11 -8 32.40 4.00
3 -11 -8 23.80 4.20
-3 11 8 22.90 4.00
-1 -11 8 15.60 4.40
1 -11 -8 24.40 4.30
1 11 -8 15.20 4.20
1 -11 8 -3.80 3.80
-1 -11 -8 -2.80 2.80
-1 11 -8 -0.30 3.90
-8 -12 8 28.40 4.70
8 -12 -8 35.30 4.50
8 -12 -8 28.60 4.90
-8 12 8 39.90 4.80
8 12 -8 19.30 4.60
-6 -12 8 117.89 7.70
6 -12 -8 109.79 7.80
6 -12 -8 130.49 7.30
6 12 -8 107.19 7.90
-6 12 8 106.99 7.30
4 -12 -8 42.50 5.10
4 -12 -8 39.80 4.40
-4 12 8 42.00 5.00
2 -12 -8 7.10 2.80
2 -12 -8 6.30 3.30
-2 -12 8 7.50 4.00
2 12 -8 7.90 3.90
-2 12 8 7.40 3.10
0 -12 -8 40.60 5.20
0 -12 8 30.50 5.00
0 12 -8 36.60 5.20
7 -13 -8 23.60 4.20
-7 -13 8 20.30 4.30
7 -13 -8 22.30 4.10
-7 13 8 17.40 3.60
7 13 -8 12.70 4.40
5 -13 -8 25.70 4.40
5 -13 -8 30.80 4.20
-5 13 8 23.40 4.00
5 13 -8 31.80 7.20
3 -13 -8 156.18 8.10
-3 -13 8 141.29 10.70
3 -13 -8 150.78 8.80
-3 13 8 157.48 8.40
3 13 -8 145.59 9.00
-10 0 9 1.10 3.20
10 0 -9 -3.30 3.20
10 0 -9 -1.20 3.50
8 0 -9 0.70 3.40
-8 0 9 1.50 3.10
8 0 -9 0.80 3.00
6 0 -9 1.30 3.20
-6 0 9 2.20 3.00
6 0 -9 1.70 2.80
-4 0 9 -0.40 2.70
4 0 -9 -0.40 3.10
2 0 -9 -1.20 3.10
-2 0 9 -1.50 2.60
0 0 9 -0.80 3.00
0 0 -9 -1.90 3.30
-11 -1 9 12.70 4.20
11 -1 -9 11.50 4.50
-11 -1 9 11.20 3.80
11 -1 -9 0.70 3.40
11 1 -9 8.70 3.80
11 1 -9 11.80 4.50
-11 1 9 16.30 4.20
-9 -1 9 19.70 4.30
9 -1 -9 22.50 4.70
9 -1 -9 27.20 4.40
9 1 -9 28.50 5.00
-9 1 9 22.30 4.30
9 1 -9 25.80 4.30
7 -1 -9 167.88 8.60
7 -1 -9 169.48 9.90
-7 -1 9 177.48 9.50
-7 1 9 182.88 9.50
7 1 -9 154.18 8.50
7 1 -9 183.48 10.00
5 -1 -9 6.20 3.80
-5 -1 9 7.50 3.30
5 -1 -9 9.00 3.00
-5 1 9 11.70 3.60
5 1 -9 7.20 3.00
5 1 -9 7.20 3.50
3 -1 -9 1.60 3.20
-3 -1 9 1.00 2.80
-3 1 9 3.80 3.00
3 1 -9 3.90 3.40
-1 -1 9 22.00 4.20
1 -1 -9 21.50 4.60
1 1 -9 19.20 4.40
-1 1 9 24.50 4.40
10 -2 -9 138.99 9.40
-10 -2 9 159.28 8.50
10 -2 -9 151.48 8.80
-10 -2 9 145.19 9.10
10 2 -9 164.88 8.90
10 2 -9 143.09 9.70
-10 2 9 154.08 9.10
-8 -2 9 226.18 9.70
8 -2 -9 216.08 9.70
-8 -2 9 221.68 10.80
8 -2 -9 230.58 11.30
8 2 -9 220.68 9.90
8 2 -9 210.78 11.00
-8 2 9 227.68 10.80
6 -2 -9 76.79 7.10
6 -2 -9 65.79 5.60
-6 -2 9 66.89 5.40
-6 -2 9 56.99 5.70
6 2 -9 55.09 5.10
-6 2 9 60.89 5.90
6 2 -9 65.89 6.50
4 -2 -9 -0.90 3.00
-4 -2 9 2.60 2.90
4 -2 -9 2.30 3.30
4 2 -9 1.70 3.50
-4 2 9 0.90 2.80
2 -2 -9 35.80 5.10
-2 -2 9 38.60 4.80
-2 2 9 35.30 4.80
2 2 -9 31.20 4.90
0 -2 9 239.88 10.80
0 -2 -9 241.38 11.60
0 2 9 229.98 10.90
0 2 -9 247.88 11.50
11 -3 -9 18.70 4.70
11 -3 -9 11.40 3.90
-11 -3 9 14.30 4.30
-11 -3 9 17.40 4.20
11 3 -9 21.70 5.10
-11 3 9 15.30 4.10
11 3 -9 18.10 4.10
9 -3 -9 187.98 10.80
9 -3 -9 212.68 9.80
-9 -3 9 206.38 10.40
-9 -3 9 215.68 9.70
9 3 -9 219.48 10.00
-9 3 9 204.88 10.40
9 3 -9 209.38 10.90
7 -3 -9 183.28 8.80
-7 -3 9 191.48 9.80
7 -3 -9 185.88 10.10
-7 -3 9 191.98 8.90
7 3 -9 193.58 10.20
-7 3 9 181.48 9.40
7 3 -9 169.48 8.90
5 -3 -9 2.70 3.30
-5 -3 9 3.50 2.90
5 -3 -9 4.80 2.80
-5 -3 9 12.10 4.50
5 3 -9 3.10 3.00
-5 3 9 2.60 3.20
5 3 -9 9.30 3.70
-3 -3 9 -1.40 2.80
3 -3 -9 1.80 3.30
-3 3 9 0.30 2.80
3 3 -9 0.30 3.40
1 -3 -9 157.58 9.40
1 3 -9 157.88 9.60
-1 3 9 160.78 8.90
-10 -4 9 9.90 4.10
10 -4 -9 11.70 4.20
10 -4 -9 2.10 3.30
-10 -4 9 15.70 4.00
-10 4 9 10.70 3.70
10 4 -9 12.10 4.00
10 4 -9 7.90 4.50
-8 -4 9 145.99 8.40
8 -4 -9 148.89 9.50
8 -4 -9 154.08 8.30
-8 -4 9 170.58 9.40
8 4 -9 160.18 8.70
-8 4 9 170.18 9.30
8 4 -9 152.78 9.60
6 -4 -9 3.00 2.70
-6 -4 9 -2.30 2.90
-6 -4 9 4.00 3.10
6 -4 -9 1.50 3.30
6 4 -9 1.80 3.60
6 4 -9 2.00 3.00
-6 4 9 0.60 2.70
4 -4 -9 15.90 3.20
4 -4 -9 7.00 3.60
-4 -4 9 16.50 3.80
-4 4 9 18.40 3.90
4 4 -9 13.80 3.80
2 -4 -9 37.60 5.40
-2 4 9 40.10 5.10
9 -5 -9 0.50 2.90
-9 -5 9 3.30 3.60
9 -5 -9 -2.30 3.30
-9 -5 9 -1.50 3.10
9 5 -9 1.50 3.40
-9 5 9 1.00 3.10
9 5 -9 2.40 4.10
-7 -5 9 6.00 3.50
7 -5 -9 1.90 2.70
-7 -5 9 3.30 3.20
7 -5 -9 -2.50 3.10
7 5 -9 5.90 3.40
7 5 -9 6.20 3.80
-7 5 9 1.90 2.90
5 -5 -9 62.99 5.20
5 -5 -9 70.89 6.60
-5 5 9 68.49 6.40
3 -5 -9 75.99 7.00
-3 5 9 93.69 7.00
1 -5 -9 4.60 3.60
-1 5 9 9.40 3.40
8 -6 -9 1.50 2.90
-8 -6 9 3.80 3.20
8 -6 -9 -0.80 3.50
8 6 -9 -1.30 4.30
-8 6 9 0.90 2.90
8 6 -9 5.10 3.50
-6 -6 9 65.19 5.40
6 -6 -9 55.89 5.20
6 -6 -9 54.99 6.30
-6 6 9 68.39 6.50
6 6 -9 57.69 5.20
4 -6 -9 303.47 12.70
4 -6 -9 291.47 11.10
-4 6 9 315.07 12.50
2 -6 -9 63.99 6.50
-2 6 9 70.49 6.60
9 -7 -9 38.20 4.90
9 -7 -9 34.40 5.30
9 7 -9 36.70 5.00
7 -7 -9 130.49 8.70
-7 -7 9 127.39 7.80
7 -7 -9 133.39 7.60
7 7 -9 120.49 8.00
-7 7 9 129.69 8.20
5 -7 -9 131.69 8.70
5 -7 -9 129.99 7.40
-5 7 9 135.89 8.30
3 -7 -9 48.60 5.80
-3 7 9 53.99 5.80
-6 -8 9 34.00 5.10
6 -8 -9 38.50 4.60
6 -8 -9 25.70 4.90
6 8 -9 28.80 4.50
-6 8 9 37.20 4.90
4 -8 -9 20.30 3.60
4 -8 -9 15.50 4.00
-4 8 9 21.90 4.10
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 57257
_shelx_res_file
;
TITL ot319a_a.res in C2/c
ot319a.res
created by SHELXL-2018/3 at 23:22:14 on 08-Aug-2021
REM Old TITL OT319A in C2/c
REM SHELXT solution in C2/c
REM R1 0.066, Rweak 0.003, Alpha 0.025, Orientation as input
REM Formula found by SHELXT: C16 N2 O2 Cl2 Zn
CELL 0.71073 13.9452 18.9742 7.0651 90 108.021 90
ZERR 4 0.0011 0.0016 0.0006 0 0.002 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Cl N O Zn
UNIT 64 72 8 8 8 4
EQIV $1 +X,+Y,-1+Z
EQIV $2 +X,1-Y,-0.5+Z
DFIX 0.88 N1 H1b N1 H1a
L.S. 10
PLAN 4
SIZE 0.135 0.141 0.42
TEMP -173.18
CONF
HTAB N1 Cl1_$1
HTAB N1 Cl1_$2
BOND $H
list 4
MORE -1
fmap 2 53
acta
REM
REM
REM
WGHT 0.028400 1.557600
FVAR 0.30250 0.54311
ZN1 6 0.500000 0.386239 0.750000 10.50000 0.02315 0.01516 =
0.01467 0.00000 0.00842 0.00000
CL1 3 0.624339 0.443999 0.972421 11.00000 0.02732 0.01659 =
0.01841 -0.00035 0.00694 -0.00333
O1 5 0.562605 0.317013 0.617932 11.00000 0.02648 0.01754 =
0.01974 -0.00078 0.01102 0.00206
N1 4 0.612330 0.384598 0.403189 11.00000 0.02591 0.01519 =
0.02136 -0.00021 0.00992 0.00151
H1A 2 0.597986 0.422531 0.451559 11.00000 -1.50000
H1B 2 0.632448 0.389843 0.302387 11.00000 -1.50000
C1 1 0.620692 0.257398 0.381236 11.00000 0.01208 0.01732 =
0.01649 -0.00164 0.00230 0.00043
C2 1 0.610378 0.193447 0.469122 11.00000 0.01481 0.01992 =
0.01843 0.00023 0.00384 0.00150
AFIX 43
H2 2 0.588635 0.193263 0.583965 11.00000 -1.20000
AFIX 0
C3 1 0.631158 0.129869 0.392727 11.00000 0.01886 0.01715 =
0.02834 0.00014 0.00464 0.00057
C4 1 0.662068 0.131547 0.222125 11.00000 0.02342 0.02042 =
0.03060 -0.00791 0.00894 0.00083
AFIX 43
H4 2 0.676788 0.088681 0.167359 11.00000 -1.20000
AFIX 0
C5 1 0.671436 0.194908 0.132313 11.00000 0.02159 0.02775 =
0.02330 -0.00574 0.01031 -0.00048
AFIX 43
H5 2 0.691823 0.195033 0.015859 11.00000 -1.20000
AFIX 0
C6 1 0.651408 0.258019 0.210449 11.00000 0.01702 0.01959 =
0.01958 -0.00065 0.00580 -0.00074
AFIX 43
H6 2 0.658428 0.301380 0.148814 11.00000 -1.20000
AFIX 0
C7 1 0.597083 0.322791 0.473819 11.00000 0.01302 0.01675 =
0.01569 -0.00079 0.00145 0.00038
C8 1 0.621928 0.061110 0.492148 11.00000 0.03979 0.01776 =
0.04391 0.00388 0.01555 0.00113
AFIX 127
H8A 2 0.630921 0.069427 0.633494 21.00000 -1.50000
H8B 2 0.673809 0.028337 0.478992 21.00000 -1.50000
H8C 2 0.555047 0.040823 0.428655 21.00000 -1.50000
H8D 2 0.608931 0.022964 0.393933 -21.00000 -1.50000
H8E 2 0.566042 0.064055 0.548436 -21.00000 -1.50000
H8F 2 0.684804 0.051568 0.598773 -21.00000 -1.50000
AFIX 0
HKLF 4
REM ot319a_a.res in C2/c
REM wR2 = 0.0588, GooF = S = 1.051, Restrained GooF = 1.052 for all data
REM R1 = 0.0224 for 2023 Fo > 4sig(Fo) and 0.0293 for all 2295 data
REM 113 parameters refined using 2 restraints
END
WGHT 0.0284 1.5577
REM Highest difference peak 0.390, deepest hole -0.257, 1-sigma level 0.060
Q1 1 0.4452 0.4192 0.6400 11.00000 0.05 0.39
Q2 1 0.6401 0.1227 0.3032 11.00000 0.05 0.35
Q3 1 0.5873 0.3954 0.7969 11.00000 0.05 0.34
Q4 1 0.6338 0.2580 0.3067 11.00000 0.05 0.32
;
_shelx_res_checksum 64685
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zn Zn1 0.500000 0.38624(2) 0.750000 0.01707(8) Uani d 1 . .
Cl Cl1 0.62434(3) 0.44400(2) 0.97242(5) 0.02080(9) Uani d 1 . .
O O1 0.56261(8) 0.31701(5) 0.61793(15) 0.0204(2) Uani d 1 . .
N N1 0.61233(10) 0.38460(7) 0.40319(19) 0.0202(3) Uani d 1 . .
H H1A 0.5980(15) 0.4225(9) 0.452(3) 0.030 Uiso d 1 . .
H H1B 0.6324(15) 0.3898(10) 0.302(3) 0.030 Uiso d 1 . .
C C1 0.62069(10) 0.25740(7) 0.3812(2) 0.0158(3) Uani d 1 . .
C C2 0.61038(10) 0.19345(8) 0.4691(2) 0.0180(3) Uani d 1 . .
H H2 0.588635 0.193263 0.583965 0.022 Uiso calc 1 . .
C C3 0.63116(12) 0.12987(8) 0.3927(2) 0.0221(3) Uani d 1 . .
C C4 0.66207(12) 0.13155(8) 0.2221(2) 0.0247(3) Uani d 1 . .
H H4 0.676788 0.088681 0.167359 0.030 Uiso calc 1 . .
C C5 0.67144(12) 0.19491(8) 0.1323(2) 0.0234(3) Uani d 1 . .
H H5 0.691823 0.195033 0.015859 0.028 Uiso calc 1 . .
C C6 0.65141(11) 0.25802(8) 0.2104(2) 0.0187(3) Uani d 1 . .
H H6 0.658428 0.301380 0.148814 0.022 Uiso calc 1 . .
C C7 0.59708(10) 0.32279(7) 0.4738(2) 0.0158(3) Uani d 1 . .
C C8 0.62193(14) 0.06111(9) 0.4921(3) 0.0332(4) Uani d 1 . .
H H8A 0.630921 0.069427 0.633494 0.050 Uiso calc 0.54(2) . .
H H8B 0.673809 0.028337 0.478992 0.050 Uiso calc 0.54(2) . .
H H8C 0.555047 0.040823 0.428655 0.050 Uiso calc 0.54(2) . .
H H8D 0.608931 0.022964 0.393933 0.050 Uiso calc 0.46(2) . .
H H8E 0.566042 0.064055 0.548436 0.050 Uiso calc 0.46(2) . .
H H8F 0.684804 0.051568 0.598773 0.050 Uiso calc 0.46(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
Zn1 0.02315(13) 0.01516(12) 0.01467(12) 0.000 0.00842(9) 0.000
Cl1 0.02732(19) 0.01659(17) 0.01841(16) -0.00333(13) 0.00694(14) -0.00035(12)
O1 0.0265(6) 0.0175(5) 0.0197(5) 0.0021(4) 0.0110(4) -0.0008(4)
N1 0.0259(7) 0.0152(6) 0.0214(6) 0.0015(5) 0.0099(5) -0.0002(5)
C1 0.0121(6) 0.0173(6) 0.0165(6) 0.0004(5) 0.0023(5) -0.0016(5)
C2 0.0148(7) 0.0199(7) 0.0184(6) 0.0015(5) 0.0038(5) 0.0002(5)
C3 0.0189(7) 0.0171(7) 0.0283(8) 0.0006(5) 0.0046(6) 0.0001(6)
C4 0.0234(8) 0.0204(7) 0.0306(8) 0.0008(6) 0.0089(6) -0.0079(6)
C5 0.0216(7) 0.0277(8) 0.0233(7) -0.0005(6) 0.0103(6) -0.0057(6)
C6 0.0170(7) 0.0196(7) 0.0196(6) -0.0007(5) 0.0058(5) -0.0006(5)
C7 0.0130(6) 0.0168(6) 0.0157(6) 0.0004(5) 0.0015(5) -0.0008(5)
C8 0.0398(10) 0.0178(8) 0.0439(10) 0.0011(7) 0.0156(8) 0.0039(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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 Zn1 Cl1 . 2_656 121.25(2) ?
O1 Zn1 Cl1 2_656 . 110.86(3) ?
O1 Zn1 Cl1 . 2_656 110.86(3) ?
O1 Zn1 Cl1 . . 107.44(3) ?
O1 Zn1 Cl1 2_656 2_656 107.44(3) ?
O1 Zn1 O1 2_656 . 96.12(6) ?
C7 O1 Zn1 . . 131.54(9) ?
H1A N1 H1B . . 114.8(18) ?
C7 N1 H1A . . 121.2(13) ?
C7 N1 H1B . . 123.8(13) ?
C2 C1 C6 . . 119.59(13) ?
C2 C1 C7 . . 117.67(12) ?
C6 C1 C7 . . 122.74(13) ?
C1 C2 H2 . . 119.3 ?
C3 C2 C1 . . 121.45(13) ?
C3 C2 H2 . . 119.3 ?
C2 C3 C4 . . 118.15(14) ?
C2 C3 C8 . . 120.88(15) ?
C4 C3 C8 . . 120.97(14) ?
C3 C4 H4 . . 119.6 ?
C5 C4 C3 . . 120.80(14) ?
C5 C4 H4 . . 119.6 ?
C4 C5 H5 . . 119.7 ?
C6 C5 C4 . . 120.65(14) ?
C6 C5 H5 . . 119.7 ?
C1 C6 H6 . . 120.3 ?
C5 C6 C1 . . 119.36(14) ?
C5 C6 H6 . . 120.3 ?
O1 C7 N1 . . 122.08(13) ?
O1 C7 C1 . . 118.40(12) ?
N1 C7 C1 . . 119.53(12) ?
C3 C8 H8A . . 109.5 ?
C3 C8 H8B . . 109.5 ?
C3 C8 H8C . . 109.5 ?
C3 C8 H8D . . 109.5 ?
C3 C8 H8E . . 109.5 ?
C3 C8 H8F . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8A C8 H8D . . 141.1 ?
H8A C8 H8E . . 56.3 ?
H8A C8 H8F . . 56.3 ?
H8B C8 H8C . . 109.5 ?
H8B C8 H8D . . 56.3 ?
H8B C8 H8E . . 141.1 ?
H8B C8 H8F . . 56.3 ?
H8C C8 H8D . . 56.3 ?
H8C C8 H8E . . 56.3 ?
H8C C8 H8F . . 141.1 ?
H8D C8 H8E . . 109.5 ?
H8D C8 H8F . . 109.5 ?
H8E C8 H8F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 Cl1 . 2.2341(4) ?
Zn1 Cl1 2_656 2.2341(4) ?
Zn1 O1 2_656 1.9652(10) ?
Zn1 O1 . 1.9652(10) ?
O1 C7 . 1.2581(16) ?
N1 H1A . 0.847(15) ?
N1 H1B . 0.848(15) ?
N1 C7 . 1.3173(18) ?
C1 C2 . 1.3906(19) ?
C1 C6 . 1.3998(19) ?
C1 C7 . 1.4863(19) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.388(2) ?
C3 C4 . 1.400(2) ?
C3 C8 . 1.506(2) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.384(2) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.383(2) ?
C6 H6 . 0.9500 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C8 H8D . 0.9800 ?
C8 H8E . 0.9800 ?
C8 H8F . 0.9800 ?
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
N1 H1A Cl1 6_565 0.847(15) 2.557(17) 3.2854(13) 144.8(17) yes
N1 H1B Cl1 1_554 0.848(15) 2.518(16) 3.2979(13) 153.3(18) 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
Zn1 O1 C7 N1 . . . . 12.2(2) ?
Zn1 O1 C7 C1 . . . . -167.56(9) ?
C1 C2 C3 C4 . . . . -0.7(2) ?
C1 C2 C3 C8 . . . . 178.60(15) ?
C2 C1 C6 C5 . . . . -0.3(2) ?
C2 C1 C7 O1 . . . . -4.73(19) ?
C2 C1 C7 N1 . . . . 175.49(13) ?
C2 C3 C4 C5 . . . . -0.1(2) ?
C3 C4 C5 C6 . . . . 0.7(2) ?
C4 C5 C6 C1 . . . . -0.5(2) ?
C6 C1 C2 C3 . . . . 0.8(2) ?
C6 C1 C7 O1 . . . . 174.61(13) ?
C6 C1 C7 N1 . . . . -5.2(2) ?
C7 C1 C2 C3 . . . . -179.79(13) ?
C7 C1 C6 C5 . . . . -179.60(13) ?
C8 C3 C4 C5 . . . . -179.35(15) ?
_cod_database_fobs_code 2244187