#------------------------------------------------------------------------------
#$Date: 2022-10-01 03:02:04 +0100 (Sat, 01 Oct 2022) $
#$Revision: 278296 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244189.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_2244189
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_absolute_configuration ad
_chemical_formula_iupac '[Zn Cl2 (C7 H7 N O2)2]'
_chemical_formula_moiety 'C14 H14 Cl2 N2 O4 Zn'
_chemical_formula_sum 'C14 H14 Cl2 N2 O4 Zn'
_chemical_formula_weight 410.54
_chemical_name_systematic
;
Dichloridobis(4-hydroxybenzamide-\kO)zinc(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 9
_space_group_name_Hall 'C -2yc'
_space_group_name_H-M_alt 'C 1 c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_cell_angle_alpha 90
_cell_angle_beta 106.477(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.0532(6)
_cell_length_b 21.3776(17)
_cell_length_c 11.1181(9)
_cell_measurement_reflns_used 5843
_cell_measurement_temperature 99.99
_cell_measurement_theta_max 27.57
_cell_measurement_theta_min 2.70
_cell_volume 1607.5(2)
_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 99.99
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_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 0.0423
_diffrn_reflns_av_unetI/netI 0.0487
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 28
_diffrn_reflns_limit_k_min -28
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 17255
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.735
_diffrn_reflns_theta_min 1.905
_diffrn_source 'sealed tube'
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.880
_exptl_absorpt_correction_T_max 0.7458
_exptl_absorpt_correction_T_min 0.6726
_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 1.696
_exptl_crystal_description block
_exptl_crystal_F_000 832
_exptl_crystal_size_max 0.147
_exptl_crystal_size_mid 0.094
_exptl_crystal_size_min 0.065
_refine_diff_density_max 0.457
_refine_diff_density_min -0.292
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack 0.024(13)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.049
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 227
_refine_ls_number_reflns 4168
_refine_ls_number_restraints 8
_refine_ls_restrained_S_all 1.050
_refine_ls_R_factor_all 0.0357
_refine_ls_R_factor_gt 0.0304
_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^)+(0.0230P)^2^+0.9687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0635
_refine_ls_wR_factor_ref 0.0654
_reflns_number_gt 3809
_reflns_number_total 4168
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zl5023sup1.cif
_cod_data_source_block 5
_cod_database_code 2244189
_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 0.770
_shelx_estimated_absorpt_t_max 0.888
_shelx_hkl_file
;
2 0 0 9999.00 353.26
-2 0 0 9468.25 355.16
-2 0 0 9168.98 352.96
-2 0 0 9250.38 353.06
2 0 0 9992.20 353.16
2 0 0 9661.83 353.56
4 0 0 111.29 9.80
4 0 0 111.99 9.10
-4 0 0 168.28 10.60
-4 0 0 164.68 10.10
-4 0 0 184.28 13.50
-4 0 0 168.18 8.30
6 0 0 175.48 14.40
6 0 0 200.68 14.00
-6 0 0 182.58 13.70
-6 0 0 174.28 13.30
-6 0 0 151.98 19.30
-8 0 0 18.90 7.10
-8 0 0 19.20 7.20
8 0 0 15.60 8.50
8 0 0 17.50 7.50
-1 -1 0 264.87 12.50
-1 1 0 280.27 12.10
-3 -1 0 524.15 23.00
-3 -1 0 522.25 23.00
-3 -1 0 535.85 26.10
-3 -1 0 535.05 21.70
3 -1 0 524.75 23.90
3 -1 0 523.05 22.90
-3 1 0 547.35 23.40
3 1 0 523.15 23.10
-3 1 0 532.85 22.90
-3 1 0 508.05 25.30
3 1 0 532.55 23.70
3 1 0 511.65 23.00
5 -1 0 296.97 17.30
-5 -1 0 251.27 15.70
-5 -1 0 255.17 15.40
5 -1 0 279.67 15.80
-5 -1 0 262.17 19.60
5 1 0 289.87 17.00
-5 1 0 244.08 15.30
-5 1 0 242.98 15.60
5 1 0 289.57 16.20
-5 1 0 265.67 19.20
-7 -1 0 5.80 4.90
-7 -1 0 7.70 5.10
-7 -1 0 0.90 6.20
7 -1 0 1.00 4.80
7 -1 0 4.00 4.30
-7 1 0 11.60 5.60
7 1 0 1.90 5.20
-7 1 0 10.80 5.40
7 1 0 3.20 4.70
-7 1 0 16.80 8.80
-9 -1 0 49.10 11.40
9 -1 0 39.80 12.40
-9 -1 0 41.60 10.70
-9 1 0 44.90 10.50
-9 1 0 45.40 11.00
9 1 0 38.60 12.10
0 -2 0 239.28 10.10
0 2 0 239.78 10.10
-2 -2 0 193.68 9.60
2 -2 0 191.68 9.40
2 -2 0 174.78 10.00
-2 -2 0 192.48 11.70
-2 -2 0 200.58 9.60
2 2 0 192.68 9.50
2 2 0 192.98 9.80
-2 2 0 188.58 9.50
2 2 0 202.58 9.90
-2 2 0 182.88 10.80
-4 -2 0 95.79 7.70
-4 -2 0 111.39 13.50
-4 -2 0 87.89 6.30
4 -2 0 87.09 7.20
4 -2 0 99.69 8.60
-4 -2 0 82.09 7.40
4 2 0 97.59 8.40
-4 2 0 95.19 5.70
-4 2 0 85.09 7.30
-4 2 0 97.69 9.70
-4 2 0 82.39 7.60
4 2 0 101.39 7.90
4 2 0 86.49 7.60
-6 -2 0 4.10 3.80
-6 -2 0 -1.30 3.20
-6 -2 0 1.70 4.70
6 -2 0 0.00 3.70
6 -2 0 -0.20 3.00
-6 2 0 0.50 3.40
6 2 0 -3.70 3.50
-6 2 0 -2.00 4.20
6 2 0 1.00 3.40
-6 2 0 2.60 4.00
8 -2 0 15.50 8.20
-8 -2 0 18.00 7.30
-8 -2 0 14.40 10.70
-8 -2 0 18.20 7.60
8 2 0 12.50 7.00
8 2 0 20.50 8.50
-8 2 0 8.80 6.00
-8 2 0 17.10 7.90
-1 -3 0 1110.29 44.40
-1 3 0 1116.39 42.90
-3 -3 0 640.44 27.40
-3 -3 0 631.34 27.40
-3 -3 0 638.54 26.50
3 -3 0 641.74 28.30
3 -3 0 654.53 27.20
-3 -3 0 648.54 31.10
-3 3 0 647.84 29.60
-3 3 0 660.43 27.80
3 3 0 638.14 27.40
-3 3 0 636.94 27.30
3 3 0 655.83 27.80
3 3 0 633.04 27.70
5 -3 0 152.38 11.70
-5 -3 0 117.19 15.60
-5 -3 0 124.99 8.60
5 -3 0 133.69 10.10
-5 -3 0 104.09 9.70
-5 -3 0 120.99 10.00
5 3 0 145.49 10.90
5 3 0 157.58 11.70
-5 3 0 112.99 9.80
-5 3 0 122.09 10.20
5 3 0 161.68 11.10
-5 3 0 123.39 12.50
7 -3 0 82.29 12.90
7 -3 0 81.99 11.50
-7 -3 0 114.29 13.60
-7 -3 0 85.39 11.30
-7 -3 0 123.19 20.00
-7 3 0 96.69 12.40
7 3 0 76.09 11.30
-7 3 0 106.29 11.10
7 3 0 97.89 13.50
-7 3 0 97.39 13.00
-9 -3 0 76.59 13.50
9 -3 0 77.49 15.90
-9 -3 0 64.19 12.40
-9 3 0 55.09 11.50
-9 3 0 67.09 13.70
9 3 0 70.19 15.00
0 -4 0 2723.33 99.89
0 4 0 2587.24 99.69
-2 -4 0 185.98 12.80
2 -4 0 224.28 10.30
-2 -4 0 185.58 10.10
2 -4 0 234.48 11.10
-2 -4 0 198.08 10.30
-2 -4 0 187.58 10.20
2 4 0 221.38 10.50
-2 4 0 202.28 10.80
2 4 0 224.88 11.00
2 4 0 231.98 10.60
-2 4 0 189.48 9.90
-2 4 0 192.78 11.20
-2 4 0 186.38 10.10
2 4 0 231.58 10.50
-4 -4 0 393.06 18.20
-4 -4 0 408.56 19.60
-4 -4 0 372.16 19.10
4 -4 0 363.26 18.70
-4 -4 0 388.06 23.50
4 -4 0 365.26 20.00
-4 4 0 406.36 19.50
-4 4 0 423.06 19.30
4 4 0 378.36 19.10
-4 4 0 401.46 21.90
-4 4 0 396.16 19.90
4 4 0 380.26 19.70
4 4 0 409.86 20.10
-6 -4 0 200.18 14.70
-6 -4 0 201.28 19.50
6 -4 0 211.28 14.60
-6 -4 0 213.48 14.90
6 -4 0 221.88 16.40
6 4 0 204.78 14.80
-6 4 0 200.78 15.20
-6 4 0 195.88 17.60
-6 4 0 203.18 14.70
6 4 0 242.08 16.40
6 4 0 211.18 15.50
-6 4 0 215.28 14.50
-8 -4 0 7.80 6.10
8 -4 0 -5.20 5.50
-8 -4 0 1.50 6.30
-8 -4 0 5.20 9.20
8 4 0 -0.90 5.60
-8 4 0 0.40 5.00
-8 4 0 -3.60 5.00
8 4 0 0.70 6.30
-1 -5 0 101.59 7.90
-1 -5 0 105.29 6.10
-1 -5 0 79.39 5.60
1 5 0 80.89 5.90
-1 5 0 78.49 5.60
-1 5 0 76.59 5.70
1 5 0 74.79 5.80
1 5 0 104.59 6.20
-3 -5 0 38.60 7.50
-3 -5 0 40.90 4.90
3 -5 0 45.00 5.30
-3 -5 0 49.30 5.10
-3 -5 0 48.70 5.90
3 -5 0 49.00 6.40
3 5 0 49.20 5.10
-3 5 0 40.30 6.40
-3 5 0 41.70 5.60
-3 5 0 40.80 4.50
3 5 0 40.90 5.40
-3 5 0 36.20 4.80
3 5 0 42.20 5.50
3 5 0 49.30 6.20
-5 -5 0 30.50 8.70
-5 -5 0 22.70 5.30
-5 -5 0 10.60 3.70
5 -5 0 17.70 5.20
-5 -5 0 13.60 3.60
5 -5 0 11.10 3.80
-5 5 0 15.50 4.50
-5 5 0 14.40 5.10
-5 5 0 13.30 4.10
5 5 0 14.60 4.90
5 5 0 16.90 5.40
5 5 0 10.40 4.00
-5 5 0 15.30 5.60
-7 -5 0 -4.30 3.80
7 -5 0 2.70 5.40
-7 -5 0 -0.60 6.50
-7 -5 0 5.40 5.00
-7 5 0 6.20 5.70
7 5 0 3.20 4.70
7 5 0 2.00 5.50
-7 5 0 0.80 4.40
7 5 0 -0.10 4.30
-9 -5 0 19.20 9.60
-9 -5 0 1.90 6.90
9 -5 0 10.30 8.80
-9 5 0 7.00 8.00
9 5 0 -1.30 7.60
9 5 0 4.50 7.80
-9 5 0 4.40 7.70
0 -6 0 108.59 6.30
0 -6 0 121.69 8.10
0 6 0 108.89 6.80
0 6 0 105.99 6.60
0 6 0 110.59 7.60
2 -6 0 731.23 30.70
2 -6 0 777.72 31.60
-2 -6 0 739.63 34.90
-2 -6 0 751.72 30.90
-2 -6 0 759.22 31.20
2 6 0 783.92 31.90
2 6 0 762.02 31.00
-2 6 0 762.32 31.50
2 6 0 751.42 31.00
-2 6 0 761.72 30.80
-2 6 0 771.82 32.20
2 6 0 755.52 30.40
-2 6 0 761.12 30.70
-4 -6 0 156.68 10.70
4 -6 0 181.88 10.70
-4 -6 0 149.19 10.60
-4 -6 0 146.29 9.90
4 -6 0 184.48 12.00
-4 -6 0 142.79 13.80
4 6 0 172.78 11.10
-4 6 0 153.48 10.40
4 6 0 167.08 10.90
-4 6 0 139.09 11.00
4 6 0 176.18 11.80
-4 6 0 160.58 12.40
-4 6 0 166.38 10.30
-6 -6 0 71.29 10.00
6 -6 0 56.69 8.30
6 -6 0 63.79 10.80
-6 -6 0 78.89 15.30
-6 -6 0 93.19 9.80
6 6 0 63.29 10.10
-6 6 0 75.79 10.40
-6 6 0 74.89 9.70
-6 6 0 76.29 9.40
6 6 0 63.89 9.80
6 6 0 65.69 9.60
-8 -6 0 108.99 14.80
-8 -6 0 70.39 21.20
-8 -6 0 82.79 12.50
8 -6 0 92.79 15.60
-8 6 0 105.49 15.40
-8 6 0 92.59 13.40
8 6 0 78.79 12.90
8 6 0 87.09 14.20
-1 -7 0 894.71 34.80
1 -7 0 779.82 33.50
-1 -7 0 943.11 34.50
-1 -7 0 918.91 37.90
1 7 0 794.02 34.40
-1 7 0 877.91 33.70
1 7 0 793.22 34.00
-1 7 0 911.21 34.60
-1 7 0 907.41 35.00
-1 7 0 871.81 35.70
1 7 0 798.22 34.90
-1 7 0 874.01 34.00
3 -7 0 1176.98 48.20
-3 -7 0 1191.98 47.40
-3 -7 0 1199.08 47.40
-3 -7 0 1182.98 52.59
3 -7 0 1156.08 46.90
-3 -7 0 1153.48 47.10
-3 7 0 1118.79 46.80
3 7 0 1163.88 47.10
-3 7 0 1181.18 48.80
3 7 0 1132.19 48.00
-3 7 0 1166.88 48.00
3 7 0 1153.68 46.60
-3 7 0 1219.58 46.90
3 7 0 1153.68 47.20
5 -7 0 62.99 7.00
-5 -7 0 60.99 8.20
-5 -7 0 57.89 7.30
-5 -7 0 64.39 12.60
-5 -7 0 70.99 8.90
5 -7 0 78.69 10.50
-5 7 0 42.10 8.40
-5 7 0 60.09 8.20
-5 7 0 51.89 7.30
5 7 0 64.79 8.90
5 7 0 65.79 9.30
-5 7 0 57.89 8.60
5 7 0 66.39 8.40
-7 -7 0 177.78 24.40
7 -7 0 189.28 17.20
-7 -7 0 169.98 15.20
-7 -7 0 196.28 15.80
7 7 0 165.78 14.90
-7 7 0 182.68 15.50
7 7 0 170.98 16.00
-7 7 0 185.68 16.20
7 7 0 184.08 16.00
0 -8 0 262.07 12.40
0 -8 0 262.27 14.50
0 8 0 234.48 12.00
0 8 0 254.37 14.20
0 8 0 270.57 13.00
0 8 0 265.47 12.90
-2 -8 0 290.87 14.10
2 -8 0 301.87 12.90
-2 -8 0 277.67 14.40
-2 -8 0 291.27 18.00
2 -8 0 277.87 14.30
2 8 0 276.87 14.10
-2 8 0 291.47 15.40
2 8 0 300.77 15.30
-2 8 0 294.97 14.00
2 8 0 273.07 13.90
-2 8 0 291.67 14.80
-2 8 0 291.67 12.80
2 8 0 298.47 14.40
-2 8 0 276.07 13.90
-4 -8 0 2.50 2.50
4 -8 0 4.70 2.70
-4 -8 0 0.90 2.70
-4 -8 0 3.50 4.50
-4 -8 0 3.10 2.70
4 -8 0 8.90 3.90
4 8 0 5.60 3.00
4 8 0 11.20 3.70
-4 8 0 3.80 2.80
4 8 0 10.10 3.90
-4 8 0 3.60 2.40
-4 8 0 8.60 3.30
4 8 0 8.90 3.50
-4 8 0 2.30 3.00
-6 -8 0 50.79 8.70
-6 -8 0 51.89 8.30
6 -8 0 45.50 9.60
-6 -8 0 50.59 7.50
-6 -8 0 43.90 11.90
6 8 0 45.80 8.10
-6 8 0 50.19 9.20
6 8 0 38.90 8.10
6 8 0 40.10 8.20
-6 8 0 47.70 7.90
-6 8 0 36.20 7.80
-8 -8 0 11.90 6.90
-8 -8 0 8.10 6.90
8 -8 0 12.90 8.10
8 8 0 13.80 7.80
-8 8 0 14.00 7.90
8 8 0 12.90 7.30
-8 8 0 1.60 6.10
-1 -9 0 321.17 18.60
-1 -9 0 338.07 15.90
1 -9 0 317.17 14.90
1 -9 0 348.87 15.00
1 -9 0 343.77 17.20
-1 9 0 321.87 15.60
-1 9 0 319.67 14.70
1 9 0 356.16 16.60
1 9 0 325.37 15.20
-1 9 0 311.67 16.60
-1 9 0 315.97 15.00
-1 9 0 297.17 15.80
1 9 0 351.76 16.00
-3 -9 0 22.80 4.40
3 -9 0 7.40 2.90
3 -9 0 8.60 3.50
3 -9 0 8.70 2.40
-3 -9 0 23.10 4.50
-3 -9 0 15.40 5.40
3 9 0 17.50 4.10
3 9 0 16.80 3.50
3 9 0 11.60 3.50
-3 9 0 16.40 4.20
3 9 0 18.20 4.70
-3 9 0 16.90 4.40
-3 9 0 15.60 3.60
-3 9 0 17.70 2.70
-3 9 0 19.00 3.80
-5 -9 0 191.88 13.40
-5 -9 0 183.68 12.70
-5 -9 0 191.48 13.50
5 -9 0 194.08 12.70
5 -9 0 170.88 14.00
-5 -9 0 199.18 18.70
-5 9 0 183.58 12.30
-5 9 0 175.78 13.70
5 9 0 179.48 13.20
5 9 0 175.78 12.90
5 9 0 196.98 14.40
-5 9 0 183.78 12.90
7 -9 0 41.30 9.70
-7 -9 0 29.00 12.80
-7 -9 0 27.90 7.50
-7 -9 0 49.70 9.60
-7 9 0 25.10 7.60
-7 9 0 28.00 7.80
7 9 0 51.29 9.40
7 9 0 48.50 10.30
0 -10 0 346.17 18.40
0 -10 0 330.47 15.70
0 10 0 320.47 15.30
0 10 0 310.47 17.80
0 10 0 341.07 16.40
0 10 0 326.77 16.20
2 -10 0 897.11 37.30
-2 -10 0 927.61 37.20
-2 -10 0 877.81 42.20
2 -10 0 897.51 35.80
-2 -10 0 866.91 37.60
-2 10 0 901.71 37.10
2 10 0 927.81 37.70
-2 10 0 883.71 38.10
-2 10 0 892.91 35.60
-2 10 0 923.41 38.90
-2 10 0 880.11 36.80
2 10 0 913.21 38.60
2 10 0 886.71 37.00
4 -10 0 185.08 12.50
-4 -10 0 121.79 10.40
-4 -10 0 151.38 11.10
4 -10 0 150.98 10.20
-4 -10 0 153.98 10.90
-4 -10 0 150.88 15.40
-4 10 0 145.19 11.30
4 10 0 152.28 11.00
-4 10 0 125.39 10.10
-4 10 0 150.48 12.00
4 10 0 147.19 10.20
4 10 0 148.29 10.70
-4 10 0 131.19 9.90
4 10 0 161.08 12.00
-6 -10 0 179.98 14.30
-6 -10 0 184.48 13.60
-6 -10 0 192.28 24.00
-6 -10 0 200.88 14.90
6 -10 0 171.78 15.70
-6 10 0 185.28 15.20
6 10 0 185.68 14.30
6 10 0 187.98 15.50
-6 10 0 197.48 14.50
8 -10 0 19.80 9.30
-8 -10 0 9.10 7.10
-8 -10 0 30.20 9.20
-8 10 0 12.40 7.50
-8 10 0 26.60 8.80
8 10 0 40.30 10.50
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3 -11 0 1167.98 48.20
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1 -13 0 309.97 18.80
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5 -3 -9 43.30 9.30
-5 -3 9 25.30 9.00
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5 3 -9 41.90 9.40
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-5 3 9 26.00 6.50
-3 -3 9 347.27 23.40
3 -3 -9 336.17 20.20
-3 -3 9 322.87 18.70
-3 -3 9 335.37 21.10
-3 3 9 323.27 18.20
-3 3 9 327.27 19.10
3 3 -9 345.97 21.20
-3 3 9 340.47 25.00
-1 -3 9 169.48 13.70
1 -3 -9 171.78 13.10
-1 -3 9 170.28 11.60
1 3 -9 155.68 13.30
-1 3 9 180.28 13.40
-1 3 9 192.78 17.00
-1 3 9 165.88 11.90
1 3 -9 170.78 12.10
-1 3 9 180.78 11.60
-1 -3 -9 131.19 10.20
-1 -3 -9 162.88 18.80
1 -3 9 134.69 13.00
-1 -3 -9 138.89 11.40
-1 -3 -9 142.59 10.50
1 -3 9 131.89 12.00
-1 -3 -9 145.29 11.20
-1 -3 -9 122.49 11.60
1 3 9 140.89 11.20
-1 3 -9 147.99 12.10
1 3 9 100.59 14.70
1 3 9 124.89 11.90
1 3 9 126.59 11.50
1 3 9 115.69 9.80
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1 3 9 125.79 10.30
3 -3 9 144.69 16.80
-3 -3 -9 130.89 12.80
-3 -3 -9 148.99 14.30
-3 -3 -9 145.19 13.70
3 -3 9 148.19 15.10
3 3 9 151.68 13.70
3 3 9 151.78 14.30
-3 3 -9 127.09 12.20
3 3 9 153.98 12.30
3 3 9 144.39 14.30
-3 3 -9 139.09 13.90
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-5 -3 -9 9.00 6.90
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5 -3 9 10.10 8.20
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-5 3 -9 21.30 7.90
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5 3 9 16.80 8.20
8 -4 -9 19.70 9.80
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6 -4 -9 26.50 8.30
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6 4 -9 17.10 7.70
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4 -4 -9 99.19 11.20
-4 -4 9 99.19 10.40
-4 4 9 123.89 10.50
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-4 4 9 100.29 16.30
-4 4 9 119.89 10.80
2 -4 -9 123.09 10.60
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-2 -4 9 104.39 9.20
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-2 4 9 109.29 10.60
2 4 -9 116.39 9.80
-2 4 9 99.69 14.80
2 4 -9 129.79 11.90
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0 -4 -9 509.65 24.90
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0 -4 -9 471.45 23.20
0 -4 -9 487.75 23.10
0 -4 -9 473.55 22.80
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0 4 9 451.25 23.00
0 4 9 438.06 22.60
0 4 -9 450.45 24.00
0 4 9 436.66 22.40
0 4 9 449.66 28.90
0 4 9 434.96 22.80
-2 -4 -9 38.00 7.80
2 -4 9 50.19 9.40
-2 -4 -9 37.60 7.50
2 -4 9 68.09 10.80
-2 -4 -9 47.90 7.70
2 4 9 59.19 8.60
2 4 9 61.99 10.20
2 4 9 53.69 8.50
-2 4 -9 40.90 8.30
2 4 9 47.00 8.80
-4 -4 -9 99.49 12.10
-4 -4 -9 93.49 13.40
4 -4 9 86.79 13.90
-4 -4 -9 94.99 13.50
4 -4 9 79.89 13.10
4 4 9 88.39 11.90
-4 4 -9 111.49 13.90
4 4 9 69.79 12.30
-4 4 -9 103.89 14.30
4 4 9 104.59 13.80
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-7 -5 9 58.79 10.50
7 -5 -9 42.90 10.60
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-7 5 9 43.90 9.00
-7 5 9 31.90 8.30
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5 -5 -9 312.07 21.70
-5 -5 9 365.96 27.40
-5 5 9 344.97 27.80
-5 5 9 372.46 21.10
5 5 -9 352.56 23.40
-5 5 9 355.66 21.20
-3 -5 9 221.58 14.40
-3 -5 9 249.48 18.70
-3 -5 9 214.08 16.30
3 -5 -9 170.18 14.10
3 5 -9 165.78 14.70
-3 5 9 222.38 14.00
-3 5 9 203.28 19.60
-3 5 9 204.78 14.10
-1 -5 9 80.99 8.10
-1 -5 9 59.39 9.80
1 -5 -9 112.59 9.80
-1 5 9 89.59 14.30
-1 5 9 74.99 8.30
1 5 -9 122.29 11.30
-1 5 9 78.89 9.50
1 5 -9 124.29 10.10
-1 5 9 89.39 10.00
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1 -5 9 377.46 22.70
-1 -5 -9 392.96 21.60
1 -5 9 385.16 24.30
-1 -5 -9 416.86 21.20
-1 -5 -9 397.06 21.90
-1 -5 -9 398.56 22.20
-1 -5 -9 422.26 21.50
-1 -5 -9 394.06 27.50
-1 5 -9 399.96 24.10
-1 5 -9 424.46 23.30
1 5 9 397.46 22.00
1 5 9 363.06 20.50
1 5 9 370.46 22.30
1 5 9 375.76 26.80
1 5 9 415.46 21.80
1 5 9 382.46 21.20
-3 -5 -9 105.89 12.10
3 -5 9 105.69 15.00
-3 -5 -9 97.89 12.90
3 -5 9 104.79 14.20
-3 -5 -9 107.79 13.50
3 5 9 97.59 11.90
3 5 9 122.39 12.70
3 5 9 113.29 14.10
-3 5 -9 95.19 13.10
5 -5 9 83.99 14.30
-5 -5 -9 112.49 14.40
-5 -5 -9 91.49 14.40
5 -5 9 90.09 16.10
-5 -5 -9 102.19 15.60
-5 5 -9 98.29 14.50
5 5 9 90.79 14.40
5 5 9 109.39 16.30
-5 5 -9 103.79 15.10
8 -6 -9 2.60 8.10
-8 -6 9 13.60 7.10
-8 6 9 6.30 6.30
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-8 6 9 1.70 5.50
6 -6 -9 137.19 14.80
-6 -6 9 109.39 18.70
-6 -6 9 109.99 13.50
-6 6 9 96.49 13.00
-6 6 9 118.29 12.20
-6 6 9 142.29 22.20
6 6 -9 123.99 16.50
-4 -6 9 78.99 10.10
4 -6 -9 87.59 11.20
-4 -6 9 88.09 14.30
4 6 -9 59.69 10.80
-4 6 9 52.89 13.10
-4 6 9 91.89 11.00
-4 6 9 83.19 10.90
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-2 -6 9 218.58 16.40
2 -6 -9 218.88 14.70
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-2 6 9 228.18 14.80
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-2 6 9 208.28 19.60
2 6 -9 198.08 14.10
-2 6 9 218.38 14.40
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0 -6 -9 42.60 10.90
0 -6 9 69.39 10.30
0 -6 -9 37.10 6.80
0 6 9 75.09 9.10
0 6 9 67.99 12.90
0 6 -9 41.60 7.90
0 6 9 62.29 8.80
0 6 9 76.19 9.10
0 6 -9 40.70 8.30
0 6 9 70.09 8.90
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2 -6 9 48.20 9.30
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-2 -6 -9 60.59 8.80
2 -6 9 34.70 8.70
2 6 9 54.89 9.00
2 6 9 49.40 11.70
2 6 9 48.10 9.00
2 6 9 49.80 8.20
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4 -6 9 151.38 19.20
4 -6 9 140.89 17.70
-4 -6 -9 140.19 14.90
-4 -6 -9 130.89 14.70
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4 6 9 110.39 13.90
4 6 9 128.09 16.30
4 6 9 128.29 15.70
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7 -7 -9 10.90 7.70
-7 7 9 7.90 5.70
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-5 -7 9 68.69 10.20
5 -7 -9 88.89 12.60
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-5 7 9 71.19 15.70
-5 7 9 89.19 11.30
5 7 -9 78.69 13.10
-3 -7 9 49.10 9.70
-3 -7 9 36.10 8.60
-3 -7 9 44.20 7.30
3 -7 -9 38.50 7.60
-3 7 9 48.80 8.10
3 7 -9 40.60 8.70
-3 7 9 54.09 8.40
3 7 -9 41.10 7.70
-3 7 9 50.59 12.00
1 -7 -9 49.10 11.20
-1 -7 9 47.60 6.80
1 -7 -9 46.60 7.20
-1 -7 9 39.80 8.10
-1 7 9 43.30 7.50
-1 7 9 31.30 9.50
-1 7 9 46.10 7.40
1 7 -9 34.90 7.50
-1 7 9 37.70 6.50
-1 7 9 46.10 7.70
1 7 -9 53.29 8.30
-1 -7 -9 57.29 12.90
-1 -7 -9 50.89 8.30
1 -7 9 67.39 10.40
-1 -7 -9 59.69 8.70
-1 -7 -9 57.79 8.40
-1 -7 -9 63.99 9.00
1 -7 9 51.09 9.90
1 7 9 75.39 9.30
-1 7 -9 75.89 11.60
1 7 9 57.29 8.90
-1 7 -9 56.89 9.50
1 7 9 57.69 8.80
1 7 9 50.29 11.30
1 7 9 51.59 8.50
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-3 -7 -9 9.80 5.50
3 -7 9 0.40 6.10
3 -7 9 2.30 5.30
3 7 9 6.60 6.00
3 7 9 1.60 4.80
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3 7 9 6.30 5.30
5 -7 9 20.00 8.90
-5 -7 -9 14.40 7.20
5 -7 9 20.70 9.50
-5 -7 -9 28.30 8.80
-5 -7 -9 27.40 9.40
-5 7 -9 8.40 6.70
-5 7 -9 22.50 8.60
5 7 9 28.80 9.90
5 7 9 5.80 7.50
8 -8 -9 16.20 9.30
-8 -8 9 32.10 9.30
-8 8 9 32.70 9.20
8 8 -9 13.70 9.90
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-6 -8 9 21.20 11.20
6 -8 -9 32.80 9.20
-6 8 9 53.69 10.10
6 8 -9 43.10 10.70
-6 8 9 30.40 7.40
-6 8 9 29.90 12.30
-4 -8 9 40.60 10.50
-4 -8 9 39.10 7.30
4 -8 -9 42.20 8.30
-4 8 9 22.50 10.10
-4 8 9 35.10 7.50
-4 8 9 44.60 8.40
4 8 -9 28.20 7.70
-2 -8 9 341.57 19.40
-2 -8 9 338.27 22.20
2 -8 -9 384.26 20.90
-2 8 9 354.86 20.40
2 8 -9 401.36 21.50
-2 8 9 330.97 19.10
2 8 -9 369.06 22.60
-2 8 9 324.67 26.00
-2 8 9 369.76 20.70
0 -8 -9 483.95 26.40
0 -8 -9 486.35 33.50
0 -8 9 522.75 29.40
0 8 9 551.34 34.10
0 8 -9 497.55 28.70
0 8 9 592.14 27.70
0 8 9 539.55 26.50
0 8 9 527.45 26.60
0 8 -9 521.75 28.10
-2 -8 -9 6.30 4.90
-2 -8 -9 -4.00 3.70
2 -8 9 24.20 7.60
2 -8 9 12.40 5.90
-2 -8 -9 6.80 7.30
2 8 9 23.30 6.70
2 8 9 13.90 6.10
2 8 9 14.50 5.90
2 8 9 5.80 7.40
2 8 9 9.80 6.10
-2 8 -9 6.90 5.10
-4 -8 -9 139.29 16.90
-4 -8 -9 145.89 14.70
4 -8 9 128.89 16.60
4 -8 9 127.79 17.10
-4 8 -9 172.48 16.70
4 8 9 139.39 17.90
4 8 9 146.09 17.10
4 8 9 128.09 14.80
-7 -9 9 24.70 8.10
7 -9 -9 35.30 10.40
-7 9 9 17.30 6.90
7 9 -9 23.50 10.20
-7 9 9 12.90 6.80
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5 -9 -9 410.46 24.40
-5 -9 9 370.16 23.10
-5 9 9 430.56 23.60
-5 9 9 376.56 23.30
-5 9 9 391.16 31.60
5 9 -9 375.16 25.20
-3 -9 9 193.88 13.50
-3 -9 9 185.58 15.70
-3 9 9 181.38 13.60
-3 9 9 167.48 13.80
-3 9 9 181.88 22.40
-3 9 9 176.08 17.50
3 9 -9 132.09 13.80
3 9 -9 152.08 13.80
1 -9 -9 44.50 11.80
-1 -9 9 21.80 6.70
-1 -9 9 22.60 5.30
1 -9 -9 31.80 6.90
1 9 -9 46.50 8.20
-1 9 9 33.60 6.50
1 9 -9 32.00 7.30
-1 9 9 24.20 6.00
-1 9 9 22.80 8.70
-1 9 9 26.70 6.60
-1 -9 -9 150.48 20.50
-1 -9 -9 172.58 13.70
-1 -9 -9 175.18 13.40
-1 -9 -9 149.09 12.90
1 -9 9 156.28 15.10
-1 9 -9 149.29 14.00
1 9 9 151.38 13.10
-1 9 -9 192.78 15.70
1 9 9 153.78 13.20
1 9 9 125.39 18.80
1 9 9 127.59 11.70
1 9 9 161.18 13.80
-3 -9 -9 75.09 11.70
3 -9 9 63.99 12.60
-3 -9 -9 93.99 13.10
-3 -9 -9 96.99 17.90
3 -9 9 90.79 14.00
3 9 9 82.99 12.20
3 9 9 69.69 11.30
3 9 9 74.99 12.20
-3 9 -9 95.99 14.00
5 -9 9 60.79 14.60
-5 -9 -9 58.29 11.40
5 -9 9 42.50 11.60
-5 -9 -9 80.19 14.10
-5 9 -9 65.09 13.10
5 9 9 61.49 12.40
5 9 9 28.50 10.80
5 9 9 69.69 12.30
8 -10 -9 39.80 11.30
-8 -10 9 27.70 8.70
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6 -10 -9 189.48 16.90
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-6 10 9 183.78 15.10
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-2 10 9 103.59 12.30
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0 -10 -9 70.49 14.10
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0 10 9 85.59 15.90
0 10 9 71.39 9.70
0 10 9 64.09 9.30
0 10 9 55.09 8.90
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-2 -10 -9 14.90 5.80
2 -10 9 26.00 8.20
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-7 11 9 27.10 8.50
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-5 11 9 68.89 10.60
-5 11 9 47.50 9.50
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1 -11 -9 27.50 10.40
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-1 11 9 44.50 8.30
1 11 -9 47.20 9.10
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1 11 -9 55.09 9.60
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3 11 9 116.39 14.80
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-2 12 9 218.68 22.80
-2 12 9 250.17 17.80
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-1 -13 -9 73.19 11.10
1 13 9 60.19 10.40
1 13 9 62.99 10.50
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-6 -6 12 14.30 15.40
6 -6 -12 42.20 11.00
-6 -6 12 17.80 7.60
-6 6 12 6.90 6.60
6 6 -12 34.10 11.00
-4 -6 12 201.38 16.00
4 -6 -12 197.28 17.50
-4 6 12 170.58 24.80
-4 6 12 185.78 16.40
4 6 -12 196.38 19.10
-2 -6 12 21.80 8.30
-2 -6 12 22.30 6.50
2 6 -12 15.10 6.80
-2 6 12 17.20 6.20
-2 6 12 17.60 7.30
-2 6 12 5.30 9.10
0 -6 12 195.98 18.70
0 -6 -12 213.28 16.10
0 6 -12 200.68 18.20
0 6 12 164.68 14.50
0 6 -12 195.38 17.10
2 -6 12 136.49 17.80
2 -6 12 167.18 18.40
-2 6 -12 103.99 16.30
-2 6 -12 108.89 15.80
7 -7 -12 42.40 12.20
-7 -7 12 44.40 10.60
-7 7 12 62.89 12.30
-7 7 12 55.59 11.90
7 7 -12 36.60 12.80
5 -7 -12 89.49 14.10
-5 -7 12 83.89 12.80
-5 7 12 67.99 15.40
-5 7 12 86.99 13.30
5 7 -12 83.99 15.20
-3 -7 12 226.18 16.80
-3 -7 12 235.38 20.40
3 7 -12 248.18 20.60
-3 7 12 233.78 28.20
-3 7 12 220.38 17.70
1 -7 -12 50.69 14.40
1 -7 -12 42.90 9.10
-1 -7 12 54.89 11.70
-1 7 12 56.09 14.80
1 7 -12 46.40 9.60
1 7 -12 38.30 9.90
-1 7 12 62.49 10.20
1 -7 12 102.79 15.50
-1 7 -12 105.59 15.80
-1 7 -12 144.49 15.30
-6 -8 12 56.69 11.00
6 -8 -12 37.90 11.00
-6 8 12 57.39 11.00
-6 8 12 42.80 10.30
6 8 -12 49.90 13.20
-4 -8 12 54.69 10.30
-4 8 12 49.60 15.80
-4 8 12 69.29 11.10
4 8 -12 39.20 10.90
-4 8 12 81.69 12.20
-2 -8 12 8.90 5.20
-2 -8 12 18.40 8.20
2 -8 -12 -0.90 4.80
2 -8 -12 -3.20 7.60
-2 8 12 4.70 5.40
2 8 -12 3.70 5.30
-2 8 12 14.70 10.10
0 -8 -12 45.80 9.00
0 -8 12 35.70 9.90
0 8 -12 44.30 9.80
0 8 -12 28.40 8.40
0 8 12 45.20 9.10
0 8 12 63.19 16.10
2 -8 12 31.20 10.60
2 -8 12 38.80 11.30
-2 8 -12 29.40 10.00
-2 8 -12 24.90 9.00
-5 -9 12 15.00 7.40
-5 9 12 12.90 7.00
-5 9 12 4.80 6.10
5 9 -12 9.20 8.50
-3 -9 12 48.10 11.30
-3 -9 12 41.80 8.40
-3 9 12 29.60 12.80
-3 9 12 54.99 10.30
3 9 -12 65.59 12.80
-3 9 12 44.80 9.50
1 -9 -12 79.39 12.00
1 -9 -12 74.89 18.00
-1 -9 12 69.39 12.70
1 9 -12 93.39 14.60
-1 9 12 60.79 16.70
-1 9 12 77.89 11.70
1 9 -12 96.49 13.50
-1 9 12 66.19 10.70
1 -9 12 58.89 12.80
-1 9 -12 56.89 12.10
-1 9 -12 54.29 11.60
-6 -10 12 57.49 11.80
-6 10 12 84.99 13.90
6 10 -12 53.59 13.40
-6 10 12 41.80 11.20
-4 -10 12 124.19 14.70
-4 10 12 72.09 12.10
4 10 -12 103.89 17.00
-4 10 12 98.19 13.80
2 -10 -12 5.70 9.60
2 -10 -12 16.30 6.80
-2 -10 12 4.00 6.50
-2 10 12 20.30 7.30
-2 10 12 19.60 7.00
2 10 -12 -0.40 5.30
-2 10 12 11.90 10.70
2 10 -12 9.30 7.50
0 -10 -12 188.38 27.10
0 -10 12 172.88 18.60
0 -10 -12 222.78 17.30
0 -10 -12 202.28 17.20
0 10 12 161.88 15.60
0 10 -12 216.08 19.50
0 10 12 176.28 26.20
0 10 -12 218.48 18.40
0 10 12 165.88 16.00
-2 10 -12 167.68 18.30
-2 10 -12 170.58 19.10
-5 -11 12 9.70 6.60
-5 11 12 7.10 6.30
-5 11 12 12.20 6.80
5 11 -12 6.60 9.00
-3 -11 12 57.79 12.60
-3 -11 12 67.09 10.70
3 -11 -12 57.99 11.20
-3 11 12 56.39 10.70
3 11 -12 68.79 13.80
-3 11 12 55.09 10.70
1 -11 -12 12.00 12.30
-1 -11 12 38.30 10.00
1 -11 -12 55.69 10.60
-1 11 12 31.40 8.50
-1 11 12 56.79 10.50
1 11 -12 22.00 8.20
-1 11 12 34.20 14.30
1 11 -12 26.00 8.60
-1 -11 -12 24.80 7.70
1 -11 12 16.10 9.30
1 11 12 19.80 8.10
-1 11 -12 12.50 7.10
-1 11 -12 25.80 9.30
-6 -12 12 30.00 9.80
-6 12 12 17.10 8.60
6 12 -12 21.00 11.10
-6 12 12 23.00 8.70
-4 -12 12 20.30 7.90
4 -12 -12 11.20 6.80
4 12 -12 26.80 10.60
-4 12 12 26.60 8.40
-4 12 12 12.50 7.40
-2 -12 12 67.19 13.80
2 -12 -12 84.49 13.00
2 12 -12 68.19 12.10
-2 12 12 61.59 10.40
-2 12 12 63.39 11.10
2 12 -12 85.89 14.80
0 -12 -12 31.00 9.20
0 -12 12 41.60 10.90
0 -12 -12 35.20 9.40
0 12 -12 50.99 12.00
0 12 12 41.70 9.80
0 12 12 38.20 9.90
0 12 -12 47.10 10.90
5 -13 -12 36.20 10.60
-5 -13 12 57.89 11.80
5 13 -12 52.29 13.60
-5 13 12 74.89 13.70
-5 13 12 61.59 11.80
3 -13 -12 57.39 11.20
-3 -13 12 67.09 10.80
-3 -13 12 57.89 12.80
-3 13 12 89.29 14.10
-3 13 12 49.99 10.60
3 13 -12 59.19 12.40
-1 -13 12 49.70 11.40
1 -13 -12 55.99 11.50
-1 13 12 64.79 11.40
-1 13 12 70.39 12.00
1 13 -12 61.19 12.70
1 13 -12 56.49 12.10
-1 -13 -12 18.70 7.80
-1 -13 -12 13.80 7.40
1 -13 12 10.50 8.40
1 13 12 0.70 6.40
-1 13 -12 10.50 7.60
1 13 12 16.20 8.70
1 13 12 16.80 8.50
-1 13 -12 17.60 8.40
4 -14 -12 47.00 11.10
-4 -14 12 70.09 11.50
-4 14 12 73.59 13.50
-4 14 12 64.19 13.20
4 14 -12 50.49 13.10
-2 -14 12 29.80 10.30
2 -14 -12 38.50 9.80
2 14 -12 47.30 11.70
-2 14 12 39.80 9.60
2 14 -12 36.30 10.70
-2 14 12 54.69 11.40
0 -14 -12 60.59 11.70
0 -14 12 52.79 12.20
0 -14 -12 64.69 12.60
0 14 -12 66.19 13.10
0 14 12 77.19 13.20
0 14 -12 68.89 13.60
0 14 12 56.19 11.40
3 -15 -12 27.60 9.00
-3 -15 12 38.30 11.80
3 15 -12 58.29 12.60
3 15 -12 26.50 10.30
-3 15 12 14.70 8.50
-3 15 12 41.40 10.70
-1 -15 12 48.20 11.90
1 -15 -12 33.70 9.90
1 15 -12 64.29 13.70
-1 15 12 43.70 10.20
-1 15 12 47.30 11.10
1 15 -12 59.69 13.20
4 -16 -12 65.89 12.20
-4 -16 12 65.29 11.80
-4 16 12 69.79 12.90
4 16 -12 78.49 15.90
-4 16 12 63.49 13.00
2 -16 -12 78.79 14.10
-2 -16 12 83.09 15.00
2 16 -12 76.49 14.60
2 16 -12 74.59 14.30
-2 16 12 95.39 14.40
-2 16 12 73.49 13.10
0 -16 12 17.70 8.90
0 -16 -12 5.40 6.40
0 16 12 3.80 7.30
0 16 -12 14.50 9.00
0 16 -12 8.30 8.10
-3 -17 12 54.29 13.00
3 -17 -12 47.70 11.50
3 17 -12 59.29 13.90
-3 17 12 37.90 11.00
3 17 -12 61.39 13.60
-3 17 12 35.40 9.70
1 -17 -12 197.28 19.00
-1 17 12 171.98 17.60
1 17 -12 124.19 18.70
1 17 -12 126.19 18.60
-6 0 13 -1.10 5.30
6 0 -13 -0.50 6.90
-4 0 13 4.30 5.10
4 0 -13 1.60 6.90
-2 0 13 7.00 4.90
-2 0 13 1.00 6.90
2 0 -13 4.20 5.50
0 0 13 -1.10 6.00
0 0 -13 -0.80 5.40
2 0 13 1.70 6.50
-2 0 -13 -9.50 4.30
2 0 13 -2.00 7.00
-2 0 -13 -2.90 5.60
5 -1 -13 16.30 8.10
-5 -1 13 32.20 14.00
-5 -1 13 30.80 8.40
5 1 -13 7.30 7.80
-5 1 13 40.40 9.40
-3 -1 13 43.00 11.10
-3 -1 13 58.29 10.30
3 -1 -13 71.99 13.00
-3 1 13 79.09 12.20
3 1 -13 66.99 12.70
-3 1 13 75.49 13.30
1 -1 -13 138.29 17.50
-1 -1 13 120.49 16.10
1 1 -13 101.39 14.90
-1 1 13 125.49 16.00
-1 -1 -13 3.90 6.10
1 -1 13 -0.70 7.00
1 1 13 17.70 8.70
-1 1 -13 2.80 6.40
-6 -2 13 108.29 15.20
6 -2 -13 77.39 14.60
6 2 -13 72.39 14.70
-6 2 13 96.69 14.60
4 -2 -13 101.79 16.10
-4 -2 13 134.99 15.60
-4 2 13 122.09 15.00
4 2 -13 98.99 15.10
-4 2 13 100.39 18.90
2 -2 -13 83.19 13.60
-2 -2 13 88.99 13.90
-2 -2 13 100.49 12.50
2 2 -13 73.09 13.00
-2 2 13 79.49 11.30
-2 2 13 75.69 12.90
0 -2 13 86.79 14.10
0 -2 -13 52.09 11.30
0 2 -13 67.09 13.30
0 2 13 82.19 13.80
2 -2 13 9.90 8.60
2 -2 13 14.90 8.40
-2 2 -13 5.10 7.70
-2 2 -13 4.60 6.10
-5 -3 13 22.70 8.20
5 -3 -13 13.50 8.10
5 3 -13 6.50 7.90
-5 3 13 5.30 6.50
3 -3 -13 91.39 14.50
-3 -3 13 102.99 12.90
-3 -3 13 79.69 13.80
-3 3 13 90.89 17.40
3 3 -13 82.49 14.00
-3 3 13 95.99 13.60
1 -3 -13 172.08 16.30
-1 -3 13 145.99 18.70
-1 3 13 149.49 16.00
-1 3 13 164.38 14.50
1 3 -13 127.99 18.10
1 -3 13 18.00 9.00
1 -3 13 13.40 7.70
-1 3 -13 5.40 6.40
-1 3 -13 1.90 6.60
6 -4 -13 5.60 7.80
-6 -4 13 4.00 6.00
-6 4 13 13.40 7.60
6 4 -13 6.50 8.60
4 -4 -13 68.89 13.30
-4 -4 13 84.99 12.70
4 4 -13 45.10 11.50
-4 4 13 80.39 18.00
-4 4 13 75.09 12.30
-2 -4 13 33.90 7.70
-2 -4 13 35.60 10.20
2 -4 -13 10.90 6.90
2 4 -13 10.50 7.40
-2 4 13 29.40 8.00
-2 4 13 17.80 8.30
0 -4 13 38.10 10.20
0 4 -13 33.90 9.80
2 -4 13 29.30 10.20
2 -4 13 32.80 10.50
-2 4 -13 11.00 7.70
-2 4 -13 10.90 8.00
-5 -5 13 60.29 11.30
5 -5 -13 45.20 11.00
5 5 -13 54.59 13.40
-5 5 13 60.29 11.60
-3 -5 13 110.09 13.30
-3 -5 13 102.19 15.80
3 -5 -13 82.59 13.10
3 5 -13 102.59 15.60
-3 5 13 73.49 16.60
-3 5 13 95.09 13.10
-1 -5 13 82.19 13.90
1 -5 -13 87.09 12.50
1 5 -13 61.79 12.50
-1 5 13 74.49 11.30
1 -5 13 51.99 11.40
1 -5 13 35.70 10.40
-1 5 -13 46.10 10.60
-1 5 -13 27.90 9.80
-6 -6 13 49.80 11.10
6 -6 -13 69.89 13.80
6 6 -13 62.59 14.00
-6 6 13 65.39 12.70
4 -6 -13 112.59 15.90
-4 -6 13 146.19 14.70
-4 6 13 160.48 15.60
4 6 -13 140.39 19.30
2 -6 -13 7.70 9.50
-2 -6 13 12.70 8.10
2 6 -13 13.40 7.80
-2 6 13 21.80 7.50
-2 6 13 27.40 11.40
0 -6 13 36.70 10.30
0 6 -13 26.90 9.20
0 6 -13 23.70 7.90
-5 -7 13 17.10 7.80
-5 7 13 15.40 7.10
5 7 -13 5.10 8.40
-3 -7 13 31.50 10.60
-3 -7 13 23.20 7.40
-3 7 13 26.10 14.20
3 7 -13 26.00 9.60
-3 7 13 32.30 8.90
-1 -7 13 6.30 7.40
1 -7 -13 8.20 6.20
-1 7 13 10.70 6.20
1 7 -13 8.20 6.90
1 -7 13 30.40 10.10
-1 7 -13 37.90 11.40
-1 7 -13 34.60 9.60
-6 -8 13 30.20 9.20
-6 8 13 22.80 9.10
6 8 -13 21.10 10.80
-4 -8 13 98.79 13.30
-4 8 13 107.09 15.10
4 8 -13 88.19 15.80
2 -8 -13 91.59 19.30
2 -8 -13 98.99 14.00
-2 -8 13 83.79 14.40
-2 8 13 102.89 20.70
-2 8 13 81.29 12.50
2 8 -13 108.79 16.70
0 -8 13 112.69 16.50
0 8 13 96.49 15.50
0 8 -13 96.69 14.90
0 8 -13 104.09 16.90
-5 -9 13 59.59 11.20
-5 9 13 55.89 12.30
5 9 -13 48.20 13.40
-3 -9 13 73.29 11.60
-3 -9 13 53.59 12.30
3 9 -13 66.29 13.60
-3 9 13 69.59 12.20
1 -9 -13 47.10 10.40
-1 -9 13 44.00 11.60
-1 9 13 57.39 11.10
1 9 -13 43.10 11.70
1 -9 13 40.10 11.40
-1 9 -13 36.10 9.90
-1 9 -13 42.90 11.90
-4 -10 13 55.49 10.60
-4 10 13 51.49 11.20
4 10 -13 28.90 11.40
2 -10 -13 47.10 10.20
-2 -10 13 38.40 10.70
2 10 -13 43.00 13.30
-2 10 13 57.29 11.30
0 -10 -13 45.20 10.30
0 -10 13 46.10 11.80
0 10 -13 60.49 12.40
0 10 -13 47.30 11.80
0 10 13 50.59 10.80
-5 -11 13 57.79 11.70
-5 11 13 56.89 12.10
-5 11 13 54.79 11.40
5 11 -13 47.80 14.00
-3 -11 13 24.50 8.10
-3 -11 13 12.10 8.60
3 -11 -13 27.30 8.90
-3 11 13 21.90 8.60
3 11 -13 17.30 9.10
-3 11 13 21.90 8.20
1 -11 -13 36.70 9.40
-1 -11 13 30.80 10.40
1 11 -13 19.50 9.30
1 11 -13 42.30 11.00
-1 11 13 44.60 10.20
4 -12 -13 20.70 8.90
-4 -12 13 27.10 8.60
-4 12 13 4.30 7.80
4 12 -13 32.80 12.30
-4 12 13 19.30 8.50
2 -12 -13 151.08 18.10
-2 12 13 130.09 16.50
2 12 -13 144.09 20.10
-2 12 13 161.18 18.70
0 -12 13 60.29 13.30
0 -12 -13 72.09 13.00
0 12 -13 62.59 13.00
0 12 -13 87.39 16.10
0 12 13 59.99 18.90
0 12 13 96.09 13.70
3 -13 -13 20.60 8.60
-3 -13 13 7.60 9.20
3 13 -13 25.80 10.60
-3 13 13 27.10 9.90
-3 13 13 22.10 9.00
1 -13 -13 64.69 12.50
-1 -13 13 50.09 12.10
-1 13 13 51.49 11.20
1 13 -13 67.29 13.60
1 13 -13 51.39 12.90
-1 13 13 62.19 12.30
2 -14 -13 56.59 11.70
-2 -14 13 53.79 13.00
2 14 -13 54.09 13.40
-2 14 13 34.20 10.10
-2 14 13 39.20 10.40
2 14 -13 44.70 12.10
4 0 -14 87.19 15.70
-4 0 14 120.39 15.80
-2 0 14 28.70 8.10
2 0 -14 12.00 7.40
-2 0 14 39.20 11.70
0 0 14 17.00 9.20
0 0 -14 47.80 11.70
-5 -1 14 57.19 11.60
5 -1 -14 48.10 12.40
-5 1 14 54.69 11.70
5 1 -14 34.40 12.00
3 -1 -14 13.10 8.30
-3 -1 14 5.50 5.90
-3 -1 14 1.80 8.10
-3 1 14 7.30 8.50
3 1 -14 15.60 8.60
-3 1 14 6.90 6.10
-1 -1 14 96.39 15.70
1 -1 -14 86.69 14.50
-1 1 14 114.89 16.60
1 1 -14 124.99 18.10
4 -2 -14 0.80 7.20
-4 -2 14 9.30 6.80
4 2 -14 8.00 7.40
-4 2 14 12.10 7.00
-2 -2 14 0.20 7.20
2 -2 -14 8.10 6.90
-2 2 14 8.50 5.90
-2 2 14 10.40 8.30
2 2 -14 9.30 7.10
0 -2 14 1.90 8.00
0 -2 -14 15.70 9.00
0 2 -14 4.70 6.90
0 2 14 -1.00 7.60
-5 -3 14 49.20 11.00
5 -3 -14 38.50 11.50
5 3 -14 45.30 13.50
-5 3 14 55.49 12.00
-3 -3 14 15.10 9.10
3 -3 -14 16.10 8.50
-3 -3 14 23.80 7.80
-3 3 14 32.60 8.50
3 3 -14 18.50 8.90
-1 -3 14 42.10 11.40
1 -3 -14 40.90 11.10
1 3 -14 53.39 12.20
-1 3 14 28.10 10.00
-4 -4 14 33.20 9.30
4 -4 -14 30.20 10.50
-4 4 14 28.70 8.90
4 4 -14 29.40 10.60
-2 -4 14 10.10 8.40
-2 4 14 13.50 7.10
2 4 -14 5.00 7.10
-2 4 14 2.20 7.60
0 -4 14 66.49 13.90
0 4 -14 85.49 15.40
5 -5 -14 12.00 8.90
-5 -5 14 21.00 8.60
5 5 -14 3.30 7.90
-5 5 14 9.10 7.20
-3 -5 14 13.60 8.70
-3 -5 14 8.50 6.20
3 5 -14 11.70 8.30
-3 5 14 9.10 7.00
-1 -5 14 26.50 10.50
1 5 -14 21.10 9.10
-1 5 14 32.30 8.90
-4 -6 14 93.09 14.10
-4 6 14 135.29 16.80
4 6 -14 67.49 14.40
-2 -6 14 20.50 9.80
2 6 -14 3.10 7.30
-2 6 14 23.10 7.90
0 -6 14 27.20 10.50
0 6 -14 73.19 14.40
-5 -7 14 17.70 8.10
-3 -7 14 79.49 12.20
-3 -7 14 62.49 13.80
3 7 -14 49.40 12.30
-3 7 14 73.69 12.60
1 -7 -14 61.99 11.70
-1 -7 14 74.69 14.80
1 7 -14 109.89 17.90
-1 7 14 75.79 12.50
-4 -8 14 77.79 12.50
-4 8 14 46.20 11.20
4 8 -14 44.50 13.80
-2 -8 14 25.10 9.50
2 -8 -14 14.80 7.80
-2 8 14 35.30 9.30
2 8 -14 14.10 8.50
3 -9 -14 18.30 8.50
-3 -9 14 8.50 9.30
-3 9 14 3.70 7.00
3 9 -14 5.60 7.50
-1 -9 14 45.20 12.60
1 -9 -14 76.89 13.00
1 9 -14 76.79 15.10
-1 9 14 74.29 12.40
-2 -10 14 59.69 13.60
2 -10 -14 37.10 10.50
2 10 -14 46.10 12.60
-2 10 14 74.99 12.70
-2 0 15 -3.90 7.80
-3 -1 15 35.40 9.60
3 -1 -15 39.90 12.20
-3 -1 15 32.20 11.10
3 1 -15 33.10 10.90
-3 1 15 35.30 9.70
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 25793
_shelx_res_file
;
TITL ot329a_a.res in Cc
ot329a.res
created by SHELXL-2018/3 at 23:06:15 on 08-Aug-2021
REM Old TITL OT329A in Cc
REM SHELXT solution in Cc
REM R1 0.066, Rweak 0.024, Alpha 0.006, Orientation as input
REM Flack x = 0.046 ( 0.006 ) from Parsons' quotients
REM Formula found by SHELXT: C15 N2 O3 Cl2 Zn
CELL 0.71073 7.0532 21.3776 11.1181 90 106.477 90
ZERR 4 0.0006 0.0017 0.0009 0 0.002 0
LATT -7
SYMM +X,-Y,0.5+Z
SFAC C H Cl N O Zn
UNIT 56 56 8 8 16 4
EQIV $1 +X,+Y,1+Z
EQIV $2 1+X,+Y,1+Z
EQIV $3 0.5+X,-0.5+Y,+Z
EQIV $4 +X,2-Y,0.5+Z
EQIV $5 0.5+X,1.5-Y,0.5+Z
DFIX 0.84 O4 H4 O3 H3
DFIX 0.88 N2 H2b N2 H2a N1 H1a N1 H1b
L.S. 10 0 0
PLAN 4
SIZE 0.065 0.094 0.147
TEMP -173.16
CONF
HTAB O3 Cl1_$1
HTAB O3 Cl2_$2
HTAB O4 Cl2_$3
HTAB N2 O1
HTAB N1 Cl1
HTAB N1 Cl1_$4
HTAB N2 Cl2_$5
BOND $H
MORE -1
fmap 2 53
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT 0 2 4
REM
REM
REM
WGHT 0.023000 0.968700
BASF 0.02357
FVAR 0.25635
ZN1 6 0.538812 0.852086 0.237750 11.00000 0.02110 0.01121 =
0.01033 -0.00017 0.00287 0.00130
CL1 3 0.733187 0.922219 0.181987 11.00000 0.02816 0.01430 =
0.01760 0.00032 0.00775 -0.00216
CL2 3 0.218254 0.868310 0.144773 11.00000 0.02134 0.01538 =
0.02255 -0.00003 0.00032 0.00042
O1 5 0.595211 0.849198 0.422543 11.00000 0.02465 0.01570 =
0.00996 -0.00028 0.00346 -0.00002
O2 5 0.604028 0.766596 0.201646 11.00000 0.03318 0.01025 =
0.01939 0.00146 0.01093 0.00237
O3 5 0.781060 0.803008 1.001144 11.00000 0.03082 0.01904 =
0.00899 0.00184 0.00223 -0.00279
H3 2 0.833309 0.828007 1.058952 11.00000 -1.50000
O4 5 0.660842 0.495614 -0.000380 11.00000 0.04123 0.01165 =
0.02355 -0.00214 0.00681 0.00117
H4 2 0.681399 0.464123 0.040757 11.00000 -1.50000
N1 4 0.621759 0.950867 0.478241 11.00000 0.03128 0.01368 =
0.01062 0.00078 0.00464 0.00038
H1A 2 0.605909 0.959881 0.400592 11.00000 -1.50000
H1B 2 0.643721 0.984746 0.524212 11.00000 -1.50000
N2 4 0.717004 0.720931 0.390848 11.00000 0.03166 0.01434 =
0.01370 -0.00141 0.00433 0.00364
H2A 2 0.711324 0.756297 0.422202 11.00000 -1.50000
H2B 2 0.756604 0.687329 0.428369 11.00000 -1.50000
C1 1 0.658775 0.870959 0.638028 11.00000 0.01446 0.01113 =
0.01251 -0.00195 0.00277 0.00090
C2 1 0.735464 0.911167 0.738883 11.00000 0.01843 0.01231 =
0.01661 -0.00134 0.00705 0.00154
AFIX 43
H2 2 0.759638 0.953737 0.723612 11.00000 -1.20000
AFIX 0
C3 1 0.776661 0.889684 0.860883 11.00000 0.02012 0.01353 =
0.01108 -0.00329 0.00249 0.00036
AFIX 43
H3A 2 0.829009 0.917405 0.929006 11.00000 -1.20000
AFIX 0
C4 1 0.741390 0.827540 0.883638 11.00000 0.01391 0.02241 =
0.00995 0.00285 0.00392 0.00263
C5 1 0.664548 0.786252 0.783438 11.00000 0.01811 0.01349 =
0.01621 0.00125 0.00622 -0.00038
AFIX 43
H5 2 0.641179 0.743710 0.799426 11.00000 -1.20000
AFIX 0
C6 1 0.623405 0.807524 0.662583 11.00000 0.01548 0.01531 =
0.01569 -0.00262 0.00386 -0.00074
AFIX 43
H6 2 0.570865 0.779649 0.594761 11.00000 -1.20000
AFIX 0
C7 1 0.622897 0.890571 0.507195 11.00000 0.01380 0.01445 =
0.01321 -0.00122 0.00518 -0.00135
C8 1 0.669156 0.658735 0.202140 11.00000 0.01358 0.00984 =
0.01483 0.00016 0.00351 -0.00060
C9 1 0.712938 0.602101 0.265383 11.00000 0.01830 0.01213 =
0.01481 0.00127 0.00373 -0.00052
AFIX 43
H9 2 0.745040 0.601421 0.354333 11.00000 -1.20000
AFIX 0
C10 1 0.710397 0.546371 0.200188 11.00000 0.02072 0.01147 =
0.01785 0.00226 0.00441 0.00092
AFIX 43
H10 2 0.738364 0.507780 0.244024 11.00000 -1.20000
AFIX 0
C11 1 0.666122 0.547871 0.069212 11.00000 0.01853 0.01365 =
0.01665 -0.00241 0.00385 -0.00157
C12 1 0.622431 0.604712 0.004590 11.00000 0.01964 0.02050 =
0.01177 -0.00213 0.00221 -0.00015
AFIX 43
H12 2 0.592215 0.605752 -0.084269 11.00000 -1.20000
AFIX 0
C13 1 0.623772 0.659405 0.071707 11.00000 0.01629 0.01275 =
0.01622 0.00198 0.00333 -0.00179
AFIX 43
H13 2 0.593257 0.697989 0.028103 11.00000 -1.20000
AFIX 0
C14 1 0.664368 0.718882 0.267756 11.00000 0.01483 0.01097 =
0.01638 0.00138 0.00615 -0.00229
HKLF 4
REM ot329a_a.res in Cc
REM wR2 = 0.0654, GooF = S = 1.049, Restrained GooF = 1.050 for all data
REM R1 = 0.0304 for 3809 Fo > 4sig(Fo) and 0.0357 for all 4168 data
REM 227 parameters refined using 8 restraints
END
WGHT 0.0229 0.9760
REM Highest difference peak 0.457, deepest hole -0.292, 1-sigma level 0.074
Q1 1 0.3792 0.8609 0.1899 11.00000 0.05 0.46
Q2 1 0.6841 0.8603 0.2433 11.00000 0.05 0.42
Q3 1 0.4655 0.8984 0.2638 11.00000 0.05 0.31
Q4 1 0.6792 0.8838 0.5757 11.00000 0.05 0.29
;
_shelx_res_checksum 88198
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'
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 0.53881(5) 0.85209(2) 0.23775(4) 0.01454(12) Uani d 1 . .
Cl Cl1 0.73319(15) 0.92222(5) 0.18199(9) 0.0198(2) Uani d 1 . .
Cl Cl2 0.21825(15) 0.86831(5) 0.14477(10) 0.0210(2) Uani d 1 . .
O O1 0.5952(4) 0.84920(13) 0.4225(3) 0.0171(6) Uani d 1 . .
O O2 0.6040(5) 0.76660(13) 0.2016(3) 0.0202(6) Uani d 1 . .
O O3 0.7811(5) 0.80301(14) 1.0011(3) 0.0203(7) Uani d 1 . .
H H3 0.833(7) 0.828(2) 1.059(4) 0.030 Uiso d 1 . .
O O4 0.6608(5) 0.49561(14) -0.0004(3) 0.0260(7) Uani d 1 . .
H H4 0.681(8) 0.4641(19) 0.041(5) 0.039 Uiso d 1 . .
N N1 0.6218(6) 0.95087(17) 0.4782(3) 0.0188(8) Uani d 1 . .
H H1A 0.606(7) 0.960(2) 0.401(3) 0.028 Uiso d 1 . .
H H1B 0.644(7) 0.9847(17) 0.524(4) 0.028 Uiso d 1 . .
N N2 0.7170(6) 0.72093(18) 0.3908(3) 0.0203(8) Uani d 1 . .
H H2A 0.711(8) 0.7563(16) 0.422(5) 0.030 Uiso d 1 . .
H H2B 0.757(8) 0.6873(17) 0.428(4) 0.030 Uiso d 1 . .
C C1 0.6588(6) 0.87096(18) 0.6380(4) 0.0129(8) Uani d 1 . .
C C2 0.7355(6) 0.91117(19) 0.7389(4) 0.0154(8) Uani d 1 . .
H H2 0.759638 0.953737 0.723612 0.018 Uiso calc 1 . .
C C3 0.7767(6) 0.88968(19) 0.8609(4) 0.0153(8) Uani d 1 . .
H H3A 0.829009 0.917405 0.929006 0.018 Uiso calc 1 . .
C C4 0.7414(6) 0.8275(2) 0.8836(4) 0.0153(8) Uani d 1 . .
C C5 0.6645(6) 0.78625(19) 0.7834(4) 0.0157(8) Uani d 1 . .
H H5 0.641179 0.743710 0.799426 0.019 Uiso calc 1 . .
C C6 0.6234(6) 0.80752(19) 0.6626(4) 0.0156(8) Uani d 1 . .
H H6 0.570865 0.779649 0.594761 0.019 Uiso calc 1 . .
C C7 0.6229(6) 0.89057(18) 0.5072(4) 0.0135(8) Uani d 1 . .
C C8 0.6692(6) 0.65874(18) 0.2021(4) 0.0129(8) Uani d 1 . .
C C9 0.7129(6) 0.60210(19) 0.2654(4) 0.0153(8) Uani d 1 . .
H H9 0.745040 0.601421 0.354333 0.018 Uiso calc 1 . .
C C10 0.7104(6) 0.54637(19) 0.2002(4) 0.0169(8) Uani d 1 . .
H H10 0.738364 0.507780 0.244024 0.020 Uiso calc 1 . .
C C11 0.6661(6) 0.5479(2) 0.0692(4) 0.0165(8) Uani d 1 . .
C C12 0.6224(6) 0.6047(2) 0.0046(4) 0.0178(9) Uani d 1 . .
H H12 0.592215 0.605752 -0.084269 0.021 Uiso calc 1 . .
C C13 0.6238(6) 0.65941(19) 0.0717(4) 0.0154(8) Uani d 1 . .
H H13 0.593257 0.697989 0.028103 0.018 Uiso calc 1 . .
C C14 0.6644(6) 0.71888(18) 0.2678(4) 0.0137(8) Uani d 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
Zn1 0.0211(2) 0.0112(2) 0.01033(19) 0.0013(2) 0.00287(15) -0.0002(2)
Cl1 0.0282(5) 0.0143(5) 0.0176(5) -0.0022(4) 0.0078(4) 0.0003(4)
Cl2 0.0213(5) 0.0154(5) 0.0225(5) 0.0004(4) 0.0003(4) 0.0000(4)
O1 0.0246(15) 0.0157(15) 0.0100(14) 0.0000(12) 0.0035(11) -0.0003(11)
O2 0.0332(17) 0.0102(15) 0.0194(15) 0.0024(12) 0.0109(13) 0.0015(11)
O3 0.0308(17) 0.0190(16) 0.0090(14) -0.0028(13) 0.0022(12) 0.0018(11)
O4 0.0412(19) 0.0116(16) 0.0236(17) 0.0012(14) 0.0068(15) -0.0021(12)
N1 0.031(2) 0.0137(19) 0.0106(17) 0.0004(16) 0.0046(15) 0.0008(13)
N2 0.032(2) 0.0143(19) 0.0137(18) 0.0036(17) 0.0043(16) -0.0014(14)
C1 0.014(2) 0.0111(18) 0.0125(18) 0.0009(15) 0.0028(15) -0.0019(15)
C2 0.018(2) 0.012(2) 0.017(2) 0.0015(15) 0.0071(16) -0.0013(15)
C3 0.020(2) 0.014(2) 0.0111(19) 0.0004(16) 0.0025(15) -0.0033(14)
C4 0.014(2) 0.022(2) 0.0099(18) 0.0026(16) 0.0039(15) 0.0029(15)
C5 0.018(2) 0.013(2) 0.016(2) -0.0004(16) 0.0062(15) 0.0012(15)
C6 0.0155(19) 0.015(2) 0.016(2) -0.0007(16) 0.0039(16) -0.0026(16)
C7 0.0138(19) 0.014(2) 0.0132(19) -0.0013(15) 0.0052(15) -0.0012(15)
C8 0.0136(18) 0.0098(19) 0.0148(19) -0.0006(14) 0.0035(15) 0.0002(14)
C9 0.018(2) 0.012(2) 0.0148(19) -0.0005(16) 0.0037(16) 0.0013(15)
C10 0.021(2) 0.0115(19) 0.018(2) 0.0009(16) 0.0044(16) 0.0023(15)
C11 0.019(2) 0.014(2) 0.017(2) -0.0016(16) 0.0038(16) -0.0024(15)
C12 0.020(2) 0.021(2) 0.0118(19) -0.0001(17) 0.0022(16) -0.0021(16)
C13 0.0163(19) 0.013(2) 0.016(2) -0.0018(15) 0.0033(15) 0.0020(15)
C14 0.0148(18) 0.0110(19) 0.016(2) -0.0023(15) 0.0061(15) 0.0014(15)
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
Cl2 Zn1 Cl1 . . 112.84(4) ?
O1 Zn1 Cl1 . . 110.51(9) ?
O1 Zn1 Cl2 . . 111.39(9) ?
O2 Zn1 Cl1 . . 111.83(10) ?
O2 Zn1 Cl2 . . 108.48(10) ?
O2 Zn1 O1 . . 101.21(12) ?
C7 O1 Zn1 . . 133.9(3) ?
C14 O2 Zn1 . . 134.3(3) ?
C4 O3 H3 . . 115(4) ?
C11 O4 H4 . . 113(4) ?
H1A N1 H1B . . 111(5) ?
C7 N1 H1A . . 117(3) ?
C7 N1 H1B . . 132(3) ?
H2A N2 H2B . . 128(5) ?
C14 N2 H2A . . 116(4) ?
C14 N2 H2B . . 116(4) ?
C2 C1 C6 . . 118.9(4) ?
C2 C1 C7 . . 122.7(4) ?
C6 C1 C7 . . 118.3(3) ?
C1 C2 H2 . . 119.7 ?
C3 C2 C1 . . 120.6(4) ?
C3 C2 H2 . . 119.7 ?
C2 C3 H3A . . 120.1 ?
C2 C3 C4 . . 119.9(4) ?
C4 C3 H3A . . 120.1 ?
O3 C4 C3 . . 123.0(4) ?
O3 C4 C5 . . 116.6(4) ?
C3 C4 C5 . . 120.4(4) ?
C4 C5 H5 . . 120.1 ?
C6 C5 C4 . . 119.8(4) ?
C6 C5 H5 . . 120.1 ?
C1 C6 H6 . . 119.8 ?
C5 C6 C1 . . 120.4(4) ?
C5 C6 H6 . . 119.8 ?
O1 C7 N1 . . 120.6(4) ?
O1 C7 C1 . . 119.0(4) ?
N1 C7 C1 . . 120.4(4) ?
C9 C8 C13 . . 119.2(4) ?
C9 C8 C14 . . 122.6(4) ?
C13 C8 C14 . . 118.2(4) ?
C8 C9 H9 . . 119.5 ?
C8 C9 C10 . . 120.9(4) ?
C10 C9 H9 . . 119.5 ?
C9 C10 H10 . . 120.4 ?
C9 C10 C11 . . 119.2(4) ?
C11 C10 H10 . . 120.4 ?
O4 C11 C10 . . 122.5(4) ?
O4 C11 C12 . . 117.2(4) ?
C10 C11 C12 . . 120.3(4) ?
C11 C12 H12 . . 120.4 ?
C13 C12 C11 . . 119.3(4) ?
C13 C12 H12 . . 120.4 ?
C8 C13 H13 . . 119.5 ?
C12 C13 C8 . . 121.1(4) ?
C12 C13 H13 . . 119.5 ?
O2 C14 N2 . . 122.0(4) ?
O2 C14 C8 . . 117.8(3) ?
N2 C14 C8 . . 120.2(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
Zn1 Cl1 . 2.2347(11) ?
Zn1 Cl2 . 2.2305(11) ?
Zn1 O1 . 1.980(3) ?
Zn1 O2 . 1.954(3) ?
O1 C7 . 1.266(5) ?
O2 C14 . 1.259(5) ?
O3 H3 . 0.84(3) ?
O3 C4 . 1.361(5) ?
O4 H4 . 0.80(3) ?
O4 C11 . 1.353(5) ?
N1 H1A . 0.86(3) ?
N1 H1B . 0.87(3) ?
N1 C7 . 1.328(5) ?
N2 H2A . 0.84(3) ?
N2 H2B . 0.84(3) ?
N2 C14 . 1.313(5) ?
C1 C2 . 1.395(5) ?
C1 C6 . 1.419(5) ?
C1 C7 . 1.465(5) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.383(6) ?
C3 H3A . 0.9500 ?
C3 C4 . 1.388(6) ?
C4 C5 . 1.404(5) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.369(6) ?
C6 H6 . 0.9500 ?
C8 C9 . 1.390(5) ?
C8 C13 . 1.394(6) ?
C8 C14 . 1.483(5) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.392(6) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.400(6) ?
C11 C12 . 1.401(6) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.386(6) ?
C13 H13 . 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
O3 H3 Cl1 1_556 0.84(3) 2.64(4) 3.322(3) 140(5) yes
O3 H3 Cl2 1_656 0.84(3) 2.75(4) 3.349(3) 130(4) yes
O4 H4 Cl2 3_545 0.80(3) 2.33(3) 3.131(3) 175(6) yes
N1 H1A Cl1 . 0.86(3) 2.93(4) 3.648(4) 142(4) yes
N1 H1B Cl1 2_575 0.87(3) 2.61(3) 3.479(4) 173(4) yes
N2 H2A O1 . 0.84(3) 2.15(3) 2.924(5) 154(5) yes
N2 H2B Cl2 4_565 0.84(3) 2.77(4) 3.405(4) 135(5) 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 . . . . -1.8(6) ?
Zn1 O1 C7 C1 . . . . 179.0(3) ?
Zn1 O2 C14 N2 . . . . -7.0(6) ?
Zn1 O2 C14 C8 . . . . 171.2(3) ?
O3 C4 C5 C6 . . . . -179.2(4) ?
O4 C11 C12 C13 . . . . 179.3(4) ?
C1 C2 C3 C4 . . . . -0.1(6) ?
C2 C1 C6 C5 . . . . -0.2(6) ?
C2 C1 C7 O1 . . . . 164.6(4) ?
C2 C1 C7 N1 . . . . -14.6(6) ?
C2 C3 C4 O3 . . . . 179.0(4) ?
C2 C3 C4 C5 . . . . 0.2(6) ?
C3 C4 C5 C6 . . . . -0.3(6) ?
C4 C5 C6 C1 . . . . 0.3(6) ?
C6 C1 C2 C3 . . . . 0.1(6) ?
C6 C1 C7 O1 . . . . -12.0(6) ?
C6 C1 C7 N1 . . . . 168.7(4) ?
C7 C1 C2 C3 . . . . -176.6(4) ?
C7 C1 C6 C5 . . . . 176.6(4) ?
C8 C9 C10 C11 . . . . 1.0(6) ?
C9 C8 C13 C12 . . . . -0.2(6) ?
C9 C8 C14 O2 . . . . -173.0(4) ?
C9 C8 C14 N2 . . . . 5.2(6) ?
C9 C10 C11 O4 . . . . -180.0(4) ?
C9 C10 C11 C12 . . . . -0.8(6) ?
C10 C11 C12 C13 . . . . 0.1(6) ?
C11 C12 C13 C8 . . . . 0.5(6) ?
C13 C8 C9 C10 . . . . -0.5(6) ?
C13 C8 C14 O2 . . . . 5.6(6) ?
C13 C8 C14 N2 . . . . -176.1(4) ?
C14 C8 C9 C10 . . . . 178.1(4) ?
C14 C8 C13 C12 . . . . -179.0(4) ?
_cod_database_fobs_code 2244189