#------------------------------------------------------------------------------
#$Date: 2023-12-23 03:56:02 +0100 (Sat, 23 Dec 2023) $
#$Revision: 288524 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022987.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_2022987
loop_
_publ_author_name
'Uppu, Rao M.'
'Babu, Sainath'
'Fronczek, Frank R.'
_publ_section_title
;
Temperature-dependent solid-state phase transition with twinning in the
crystal structure of 4-methoxyanilinium chloride
;
_journal_coeditor_code HB8089
_journal_issue 1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 58
_journal_page_last 61
_journal_paper_doi 10.1107/S2056989023010812
_journal_volume 80
_journal_year 2023
_chemical_formula_iupac 'C7 H10 N O+, Cl-'
_chemical_formula_moiety 'C7 H10 N O, Cl'
_chemical_formula_sum 'C7 H10 Cl N O'
_chemical_formula_weight 159.61
_chemical_name_systematic
;
4-Methoxyanilinium chloride
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2017/1
_cell_angle_alpha 90
_cell_angle_beta 90.077(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.3039(6)
_cell_length_b 21.6993(15)
_cell_length_c 8.8495(6)
_cell_measurement_reflns_used 9875
_cell_measurement_temperature 100.0(5)
_cell_measurement_theta_max 41.48
_cell_measurement_theta_min 3.37
_cell_volume 1594.58(19)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/1 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015)
;
_diffrn_ambient_temperature 100.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type 'Bruker Kappa APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator 'TRIUMPH curved graphite'
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0325
_diffrn_reflns_av_unetI/netI 0.0308
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 40
_diffrn_reflns_limit_k_min -40
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 48397
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 41.939
_diffrn_reflns_theta_min 1.877
_exptl_absorpt_coefficient_mu 0.410
_exptl_absorpt_correction_T_max 0.919
_exptl_absorpt_correction_T_min 0.873
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour pink
_exptl_crystal_density_diffrn 1.330
_exptl_crystal_description 'needle fragment'
_exptl_crystal_F_000 672
_exptl_crystal_size_max 0.430
_exptl_crystal_size_mid 0.410
_exptl_crystal_size_min 0.210
_refine_diff_density_max 0.474
_refine_diff_density_min -0.276
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.059
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 202
_refine_ls_number_reflns 10832
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.059
_refine_ls_R_factor_all 0.0428
_refine_ls_R_factor_gt 0.0329
_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^)+(0.0336P)^2^+0.1702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0719
_refine_ls_wR_factor_ref 0.0749
_reflns_number_gt 9310
_reflns_number_total 10832
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8089sup1.cif
_cod_data_source_block I_100K
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2022987
_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 0.843
_shelx_estimated_absorpt_t_max 0.919
_shelx_hkl_file
;
-1 0 0 2.00 0.30
-2 0 0 3606.94 53.29
-3 0 0 15.80 1.10
-4 0 0 1570.44 23.50
4 0 0 1558.34 22.60
4 0 0 1551.74 22.70
-4 0 0 1540.65 22.80
-5 0 0 30.40 1.30
-5 0 0 30.70 1.40
-5 0 0 30.60 1.80
5 0 0 30.60 1.20
5 0 0 30.80 1.30
6 0 0 544.95 8.90
-6 0 0 542.65 9.00
6 0 0 512.45 8.70
-6 0 0 524.35 8.90
-6 0 0 540.75 9.90
-7 0 0 150.18 3.70
7 0 0 152.68 3.50
-7 0 0 149.88 3.70
-7 0 0 155.68 4.60
8 0 0 109.19 3.10
-8 0 0 116.99 3.50
-8 0 0 111.49 4.20
-8 0 0 116.19 3.40
9 0 0 40.80 2.20
-9 0 0 40.80 2.40
-9 0 0 43.00 3.20
-9 0 0 38.50 2.50
10 0 0 59.59 2.60
-10 0 0 63.09 3.10
-10 0 0 63.29 3.30
-10 0 0 56.69 3.90
-11 0 0 186.88 5.60
11 0 0 192.18 5.10
-11 0 0 191.08 6.80
-11 0 0 192.48 5.40
-12 0 0 1.00 2.10
-12 0 0 0.20 1.90
12 0 0 0.00 1.40
13 0 0 46.50 3.30
-13 0 0 46.20 3.90
14 0 0 13.20 2.30
-14 0 0 13.90 2.90
15 0 0 66.79 4.10
-15 0 0 67.29 4.70
-1 1 0 2.80 0.30
-2 -1 0 436.16 6.80
-2 1 0 432.16 7.00
-3 -1 0 4.10 0.70
-3 1 0 4.10 0.70
-4 -1 0 2.00 0.80
-4 -1 0 1.20 0.60
4 -1 0 1.50 0.60
4 -1 0 0.80 0.50
-4 1 0 1.10 0.80
4 1 0 1.00 0.40
-4 1 0 0.60 0.60
5 -1 0 11.60 0.90
-5 -1 0 11.80 0.90
-5 -1 0 11.40 0.90
5 -1 0 10.10 0.80
-5 -1 0 10.70 1.20
-5 1 0 10.20 1.00
5 1 0 11.20 0.90
-5 1 0 10.90 1.00
-5 1 0 12.50 1.40
-6 -1 0 1.30 1.00
6 -1 0 1.60 0.60
-6 -1 0 1.90 0.80
6 -1 0 0.50 0.70
-6 -1 0 0.50 0.70
-6 1 0 0.10 0.80
-6 1 0 1.80 0.90
-6 1 0 2.00 0.90
6 1 0 2.70 0.70
7 -1 0 10.50 1.20
7 -1 0 13.00 1.10
-7 -1 0 12.90 1.20
-7 -1 0 11.60 1.60
-7 -1 0 12.30 1.20
-7 1 0 12.80 1.30
7 1 0 11.40 1.10
-7 1 0 11.80 1.30
-7 1 0 11.40 1.50
-8 -1 0 55.69 2.30
-8 -1 0 54.89 2.50
8 -1 0 55.49 2.20
-8 -1 0 55.89 3.10
8 1 0 57.29 2.30
-8 1 0 53.19 2.40
-8 1 0 52.49 2.60
-8 1 0 50.89 3.20
-9 -1 0 3.90 1.20
-9 -1 0 2.20 1.50
-9 -1 0 2.80 1.40
9 -1 0 2.40 1.10
-9 1 0 2.80 1.80
9 1 0 3.70 1.20
-9 1 0 4.70 1.50
-9 1 0 2.50 1.40
10 -1 0 176.88 4.70
-10 -1 0 183.78 4.90
-10 -1 0 176.98 5.10
-10 -1 0 185.28 6.10
-10 1 0 185.68 5.20
-10 1 0 182.98 5.10
-10 1 0 173.98 6.20
10 1 0 183.18 4.70
-11 -1 0 16.10 2.70
11 -1 0 26.10 2.20
-11 -1 0 22.30 2.20
-11 -1 0 22.90 2.50
-11 1 0 19.20 2.40
-11 1 0 23.50 2.30
-11 1 0 26.10 3.20
11 1 0 29.20 2.20
-12 -1 0 8.40 2.20
12 -1 0 14.30 1.90
12 1 0 9.10 1.80
-12 1 0 6.80 2.10
-12 1 0 11.80 2.30
-12 1 0 6.40 2.50
-13 -1 0 4.00 2.20
13 -1 0 -0.60 1.60
13 1 0 0.30 1.70
-13 1 0 0.70 2.20
14 -1 0 7.90 2.10
-14 -1 0 6.70 2.50
14 1 0 12.10 2.30
-14 1 0 1.90 2.50
15 -1 0 1.80 1.70
-15 -1 0 3.90 2.60
15 1 0 3.80 2.30
-15 1 0 1.30 2.50
0 -2 0 172.18 2.60
-1 -2 0 2.10 0.20
-1 2 0 2.30 0.40
-1 2 0 2.30 0.20
-2 -2 0 5292.07 77.59
-2 2 0 5282.47 78.69
-3 -2 0 45.10 1.50
-3 2 0 41.20 1.70
4 -2 0 2331.27 34.20
-4 -2 0 2347.86 34.40
4 -2 0 2308.77 33.80
-4 -2 0 2328.17 34.00
-4 2 0 2389.16 33.90
-4 2 0 2357.06 34.70
4 2 0 2357.96 34.40
-5 -2 0 19.00 1.50
5 -2 0 18.40 0.90
-5 -2 0 18.80 1.10
-5 -2 0 20.20 1.20
5 -2 0 21.30 1.20
5 2 0 20.90 1.10
-5 2 0 18.70 1.70
-5 2 0 18.90 1.30
-6 -2 0 3.40 1.10
6 -2 0 1.60 0.60
-6 -2 0 2.90 0.70
-6 -2 0 2.60 0.80
6 -2 0 2.50 0.70
-6 2 0 3.70 0.90
-6 2 0 3.50 0.90
6 2 0 2.50 0.70
6 2 0 2.60 0.50
-6 2 0 2.70 1.20
7 -2 0 98.19 2.60
-7 -2 0 99.59 2.90
-7 -2 0 98.19 2.80
-7 -2 0 100.99 3.60
7 -2 0 103.99 2.90
-7 2 0 102.19 3.00
7 2 0 95.79 2.60
-7 2 0 96.19 3.00
-7 2 0 92.69 3.60
-8 -2 0 548.55 10.80
8 -2 0 551.34 9.40
-8 -2 0 542.45 9.70
8 -2 0 560.94 9.70
-8 -2 0 543.45 9.50
-8 2 0 557.14 9.90
-8 2 0 546.05 11.20
8 2 0 538.15 9.40
-8 2 0 541.25 9.80
-9 -2 0 85.89 3.90
9 -2 0 81.59 2.90
-9 -2 0 78.49 2.90
-9 -2 0 82.99 3.20
-9 2 0 84.19 3.10
-9 2 0 78.99 4.20
-9 2 0 82.09 3.40
9 2 0 77.79 2.90
-10 -2 0 29.30 2.40
-10 -2 0 28.60 2.90
10 -2 0 31.90 2.30
-10 -2 0 33.50 2.40
10 2 0 36.20 2.40
-10 2 0 28.60 3.10
-10 2 0 33.10 2.70
-10 2 0 32.50 2.40
-11 -2 0 116.09 5.30
-11 -2 0 116.49 4.50
11 -2 0 122.39 4.00
-11 2 0 120.09 4.60
-11 2 0 124.59 5.70
11 2 0 129.59 4.10
-11 2 0 125.29 4.50
12 -2 0 43.30 2.90
-12 -2 0 49.10 3.50
-12 2 0 43.00 3.30
-12 2 0 43.80 4.00
12 2 0 43.50 2.70
-12 2 0 46.10 3.60
-13 -2 0 69.19 4.20
13 -2 0 66.29 3.60
-13 2 0 65.39 3.90
13 2 0 66.99 3.60
-14 -2 0 -2.00 2.20
14 -2 0 -1.50 1.80
14 2 0 1.80 1.90
-14 2 0 -1.60 2.40
15 -2 0 46.50 3.40
-15 -2 0 52.89 4.30
15 2 0 51.29 3.90
-15 2 0 46.40 4.10
0 3 0 1.60 0.20
-1 -3 0 6.10 0.30
-1 3 0 6.70 0.60
-2 -3 0 4.00 0.40
-2 3 0 3.90 0.60
-3 -3 0 97.39 2.20
-3 3 0 96.49 2.60
-4 -3 0 177.28 3.30
4 -3 0 173.68 3.30
4 -3 0 177.08 3.20
-4 -3 0 176.58 3.70
-4 3 0 170.18 4.10
4 3 0 173.28 3.20
-4 3 0 172.48 3.50
-5 -3 0 15.40 1.00
-5 -3 0 16.60 1.10
5 -3 0 14.80 0.90
-5 -3 0 15.10 1.30
5 -3 0 15.90 1.10
-5 3 0 13.70 1.20
-5 3 0 15.80 1.50
5 3 0 15.20 1.00
-6 -3 0 3.50 1.00
6 -3 0 3.40 0.80
6 -3 0 5.00 0.80
-6 -3 0 5.00 0.90
-6 -3 0 4.40 0.80
-6 3 0 6.10 1.40
-6 3 0 4.90 0.90
-6 3 0 4.70 1.00
6 3 0 4.60 0.50
6 3 0 3.20 0.70
-7 -3 0 64.79 2.20
7 -3 0 67.69 2.10
-7 -3 0 71.29 3.00
-7 -3 0 66.49 2.40
7 -3 0 65.69 2.30
-7 3 0 64.89 2.50
-7 3 0 66.39 3.10
-7 3 0 65.69 2.50
7 3 0 70.79 2.30
7 3 0 68.09 1.80
8 -3 0 36.90 1.90
-8 -3 0 35.30 2.20
-8 -3 0 35.90 2.60
-8 -3 0 36.80 2.00
8 -3 0 37.90 2.10
-8 3 0 35.80 2.30
-8 3 0 39.30 2.30
-8 3 0 35.80 3.10
8 3 0 38.20 1.90
-9 -3 0 19.70 1.90
9 -3 0 17.60 1.60
-9 -3 0 19.30 2.20
-9 -3 0 19.50 1.70
-9 3 0 20.60 2.00
-9 3 0 20.40 2.60
9 3 0 18.00 1.60
-9 3 0 18.50 1.90
-10 -3 0 10.90 2.10
-10 -3 0 11.30 2.10
-10 -3 0 12.50 1.70
10 -3 0 12.00 1.40
10 3 0 15.00 1.80
-10 3 0 10.30 1.90
-10 3 0 11.80 1.80
-10 3 0 16.40 2.70
11 -3 0 30.30 2.20
-11 -3 0 27.90 2.60
-11 3 0 29.40 2.60
-11 3 0 30.10 2.80
11 3 0 28.40 2.30
-11 3 0 24.40 3.20
-12 -3 0 1.30 1.80
12 -3 0 4.70 1.50
-12 3 0 3.40 2.40
-12 3 0 2.20 2.00
-12 3 0 3.80 1.90
12 3 0 4.10 1.40
13 -3 0 3.20 1.80
-13 -3 0 4.90 2.30
-13 3 0 8.60 2.50
-13 3 0 4.20 2.00
13 3 0 6.50 2.00
-14 -3 0 6.30 2.40
14 -3 0 5.40 1.80
-14 3 0 5.00 2.60
14 3 0 6.40 2.20
-15 -3 0 3.50 2.40
15 -3 0 3.20 2.10
15 3 0 3.60 2.30
-15 3 0 2.00 2.20
0 4 0 1549.54 23.40
-1 4 0 2.30 0.50
-2 -4 0 1430.26 20.70
-2 4 0 1418.06 21.10
-3 -4 0 52.49 1.50
-3 4 0 54.19 2.00
-3 4 0 50.89 1.80
-4 -4 0 1258.37 18.70
4 -4 0 1276.47 18.60
4 -4 0 1265.77 18.70
-4 -4 0 1278.17 19.10
4 4 0 1260.67 18.60
-4 4 0 1265.77 18.90
-4 4 0 1271.87 19.80
-5 -4 0 9.80 0.90
-5 -4 0 7.20 0.70
5 -4 0 6.80 0.70
-5 -4 0 8.40 1.00
5 -4 0 7.20 0.70
-5 4 0 7.40 0.90
-5 4 0 8.80 1.30
5 4 0 9.20 0.80
5 4 0 6.90 0.60
-6 -4 0 348.77 6.90
6 -4 0 348.57 6.10
-6 -4 0 353.46 6.30
6 -4 0 349.07 6.30
-6 -4 0 351.06 6.10
-6 4 0 350.36 6.50
-6 4 0 351.06 6.50
6 4 0 352.36 6.20
-6 4 0 344.87 7.50
6 4 0 355.56 5.80
-7 -4 0 68.49 2.20
7 -4 0 69.59 2.20
7 -4 0 70.79 2.30
-7 -4 0 69.79 2.90
-7 -4 0 71.79 2.50
7 4 0 67.79 1.80
-7 4 0 71.79 2.60
-7 4 0 67.29 2.60
-7 4 0 72.89 3.50
7 4 0 71.59 2.30
8 -4 0 3.90 0.80
-8 -4 0 1.90 1.30
-8 -4 0 4.10 1.00
-8 -4 0 5.20 1.20
8 -4 0 3.50 1.10
-8 4 0 4.50 1.30
-8 4 0 3.90 1.70
8 4 0 3.50 0.90
-8 4 0 3.60 1.30
-9 -4 0 109.19 3.60
-9 -4 0 108.49 4.20
9 -4 0 104.09 3.30
-9 -4 0 105.89 3.30
9 -4 0 105.19 3.30
9 4 0 114.99 3.30
-9 4 0 109.39 3.80
-9 4 0 108.29 4.80
-9 4 0 104.69 3.60
-10 -4 0 105.89 4.40
10 -4 0 103.59 3.40
-10 -4 0 107.89 3.90
-10 4 0 105.19 5.10
10 4 0 107.19 3.40
-10 4 0 98.99 3.80
-10 4 0 102.39 4.00
11 -4 0 63.99 2.90
-11 -4 0 54.59 3.40
11 4 0 63.49 2.90
-11 4 0 64.49 3.60
-11 4 0 60.99 4.60
-11 4 0 64.89 3.40
12 -4 0 2.00 1.40
-12 -4 0 -0.20 1.70
12 4 0 1.70 1.50
-12 4 0 1.60 1.60
-12 4 0 -1.70 2.20
-12 4 0 -0.20 1.70
-13 -4 0 52.09 3.80
13 -4 0 64.89 3.50
13 4 0 60.49 3.30
-13 4 0 60.59 4.20
-13 4 0 62.29 4.30
14 -4 0 -1.60 1.40
-14 -4 0 -2.20 2.10
-14 4 0 -2.10 2.30
14 4 0 -1.10 1.90
15 -4 0 33.30 3.00
-15 -4 0 25.60 3.30
-15 4 0 34.20 3.70
15 4 0 32.30 3.20
0 5 0 0.20 0.30
-1 5 0 24.80 1.00
-2 -5 0 256.37 4.00
-2 5 0 262.47 4.80
-3 -5 0 51.29 1.40
-3 5 0 51.19 1.50
3 5 0 53.39 1.40
-3 5 0 50.49 2.00
4 -5 0 208.28 3.60
-4 -5 0 207.28 4.00
4 -5 0 204.98 3.80
-4 -5 0 203.48 4.00
4 5 0 204.88 3.70
-4 5 0 200.78 4.00
-4 5 0 198.78 4.70
4 5 0 198.98 3.80
5 -5 0 147.19 3.00
-5 -5 0 153.88 3.50
-5 -5 0 153.18 3.10
5 -5 0 146.89 3.20
-5 5 0 145.49 3.40
5 5 0 148.69 2.90
-5 5 0 144.19 4.10
5 5 0 149.09 3.10
6 -5 0 651.93 10.40
-6 -5 0 660.73 10.50
-6 -5 0 662.93 10.30
-6 -5 0 657.43 11.20
6 -5 0 659.83 10.70
-6 5 0 649.74 10.80
-6 5 0 645.84 10.90
-6 5 0 648.64 12.00
6 5 0 653.53 10.10
6 5 0 655.93 10.50
-7 -5 0 73.49 2.50
-7 -5 0 71.59 2.20
-7 -5 0 71.89 2.90
7 -5 0 74.09 2.50
7 -5 0 72.59 2.30
7 5 0 72.99 1.90
-7 5 0 77.29 3.60
-7 5 0 76.79 2.60
-7 5 0 77.69 2.80
7 5 0 72.09 2.40
-8 -5 0 -0.50 0.90
-8 -5 0 1.70 1.10
-8 -5 0 -1.30 1.00
8 -5 0 0.20 0.90
8 -5 0 1.30 0.80
-8 5 0 1.00 1.30
8 5 0 1.00 0.70
-8 5 0 1.70 1.20
-8 5 0 -1.80 1.10
9 -5 0 120.19 3.60
-9 -5 0 120.19 3.70
-9 -5 0 117.59 4.30
9 -5 0 117.79 3.30
9 5 0 112.49 3.50
-9 5 0 114.29 5.00
-9 5 0 112.29 3.90
-9 5 0 113.29 3.90
10 -5 0 0.40 1.10
-10 -5 0 4.80 1.60
-10 5 0 1.70 1.60
10 5 0 2.00 1.20
-10 5 0 4.10 2.20
-10 5 0 5.20 1.60
11 -5 0 23.70 2.00
-11 -5 0 27.80 2.60
-11 5 0 26.70 2.70
11 5 0 26.40 2.20
-11 5 0 29.30 3.50
-11 5 0 24.20 2.60
-12 -5 0 -1.60 1.70
12 -5 0 0.80 1.40
-12 5 0 -0.10 1.80
-12 5 0 -1.60 1.90
12 5 0 1.60 1.50
-12 5 0 -0.90 2.30
13 -5 0 13.30 1.90
-13 -5 0 7.20 2.30
13 5 0 9.20 2.10
-13 5 0 11.80 2.40
-13 5 0 10.20 2.60
-14 -5 0 1.40 2.20
14 -5 0 4.60 2.00
-14 5 0 1.80 2.10
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7 -3 -8 134.09 3.80
7 -3 -8 133.69 4.20
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2 -3 -8 60.99 2.40
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1 -3 -8 9.80 1.00
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1 3 -8 9.20 1.20
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3 -4 -8 72.49 2.60
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4 -4 -9 109.89 3.20
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3 -4 -9 1.70 0.90
3 -4 -9 1.00 0.90
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3 -5 -9 106.09 3.50
3 -5 -9 111.79 3.20
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1 -8 -9 31.70 2.20
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-10 16 -9 9.10 2.50
-10 16 -9 7.90 2.90
-11 16 -9 13.10 2.60
-11 16 -9 15.30 2.90
11 -17 -9 25.10 2.90
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10 -17 -9 10.50 2.40
-10 17 9 9.40 3.40
9 -17 -9 9.00 2.20
-9 17 9 13.30 2.80
-9 17 9 12.60 3.20
8 -17 -9 4.90 1.90
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-8 17 9 12.40 3.00
7 -17 -9 20.10 2.10
-7 17 9 11.90 3.10
6 -17 -9 44.30 2.90
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-6 17 9 55.89 4.10
5 -17 -9 44.20 2.60
-5 17 9 39.60 3.90
-5 17 9 47.00 4.40
4 -17 -9 4.60 1.50
-4 17 9 4.90 2.20
3 -17 -9 13.00 1.60
3 -17 -9 14.40 1.60
-3 -17 9 12.90 1.70
3 17 -9 12.20 1.70
-3 17 9 14.10 2.70
2 -17 -9 24.50 2.10
-2 -17 9 23.20 2.00
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2 17 -9 21.20 2.00
2 17 -9 23.40 2.00
1 -17 -9 21.40 1.90
-1 -17 9 19.90 1.90
1 17 -9 23.80 2.10
1 17 -9 20.20 1.90
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0 -17 -9 14.00 1.90
0 -17 -9 15.90 1.80
0 -17 9 16.00 1.80
0 17 -9 18.80 2.40
0 17 9 18.10 2.60
0 17 -9 13.60 1.70
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1 -17 9 21.00 2.00
-1 -17 -9 17.70 1.80
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2 -17 9 23.70 2.20
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2 17 9 28.30 2.70
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3 -17 9 14.40 1.90
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3 17 9 12.50 2.10
4 -17 9 4.80 1.70
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4 17 9 4.90 1.70
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5 -17 9 53.49 3.30
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-5 17 -9 53.19 4.40
-5 17 -9 51.59 2.80
-6 -17 -9 36.90 2.70
6 -17 9 36.80 3.20
-6 17 -9 39.60 3.00
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7 -17 9 20.00 2.50
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-10 17 -9 10.00 2.90
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11 -18 -9 9.30 2.50
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10 -18 -9 14.00 2.50
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10 18 -9 9.50 2.70
9 -18 -9 7.10 2.20
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8 -18 -9 10.60 2.00
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-8 18 9 16.30 3.00
7 -18 -9 5.00 1.50
-7 18 9 4.70 2.90
6 -18 -9 27.90 2.40
-6 18 9 29.70 3.20
-6 18 9 33.50 4.00
5 -18 -9 44.10 2.60
-5 18 9 46.60 4.30
-5 18 9 40.10 3.80
4 -18 -9 38.40 2.70
-4 18 9 35.40 3.50
-4 18 9 37.70 3.60
-3 -18 9 3.50 1.30
3 -18 -9 4.10 1.20
3 -18 -9 2.40 1.20
-3 18 9 2.50 2.50
2 -18 -9 69.99 3.10
-2 -18 9 69.69 3.10
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2 18 -9 66.79 3.00
2 18 -9 65.49 3.00
-1 -18 9 8.60 1.50
1 -18 -9 6.10 1.30
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1 18 -9 6.00 1.50
1 18 -9 6.60 1.50
0 -18 9 51.99 2.80
0 -18 -9 55.79 2.70
0 -18 -9 48.80 2.70
0 18 -9 48.10 2.60
0 18 -9 52.29 2.90
0 18 9 42.80 3.80
0 18 -9 46.00 3.40
1 -18 9 7.60 1.60
-1 -18 -9 9.40 1.50
1 18 9 9.00 2.20
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-2 -18 -9 76.39 3.20
2 -18 9 75.79 3.50
2 18 9 71.69 4.00
-2 18 -9 71.49 4.20
-2 18 -9 71.49 3.30
3 -18 9 3.20 1.30
-3 -18 -9 3.10 1.40
3 18 9 4.90 1.90
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3 18 9 6.60 1.60
-3 18 -9 5.80 1.80
4 -18 9 36.70 2.60
-4 -18 -9 39.80 2.50
-4 18 -9 24.70 3.30
-4 18 -9 34.80 2.80
-4 18 -9 37.70 3.40
5 -18 9 44.80 2.90
-5 18 -9 47.40 4.00
-5 18 -9 40.30 3.40
6 -18 9 26.10 2.70
-6 18 -9 23.90 2.60
-6 18 -9 20.40 2.80
-6 18 -9 23.70 3.40
7 -18 9 4.10 1.90
-7 18 -9 6.50 2.50
-7 18 -9 4.00 1.70
-8 18 -9 15.90 2.30
-8 18 -9 13.30 2.90
9 -18 9 6.20 2.30
-9 18 -9 10.00 2.30
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-10 18 -9 9.00 2.50
-10 18 -9 6.90 2.50
-11 18 -9 14.70 2.90
-11 18 -9 6.10 3.50
10 -19 -9 1.50 1.70
-10 19 9 1.20 2.80
10 19 -9 2.90 2.10
9 -19 -9 22.20 2.50
-9 19 9 18.40 3.50
-9 19 9 22.30 3.30
8 -19 -9 43.60 3.10
-8 19 9 38.50 3.90
-8 19 9 43.40 3.90
7 -19 -9 71.09 3.80
-7 19 9 87.19 5.40
-7 19 9 76.39 4.60
6 -19 -9 3.50 1.70
-6 19 9 6.80 2.70
-6 19 9 4.70 2.90
5 -19 -9 2.40 1.20
-5 19 9 5.30 2.90
-5 19 9 6.80 2.60
4 -19 -9 35.10 2.70
-4 -19 9 33.30 2.50
-4 19 9 31.70 3.50
-4 19 9 31.00 3.50
-3 -19 9 69.99 3.20
3 -19 -9 70.39 3.10
3 -19 -9 64.69 3.10
-3 19 9 65.99 4.20
-2 -19 9 3.20 1.40
2 -19 -9 3.00 1.30
-2 19 9 8.10 2.60
2 19 -9 1.70 1.30
2 19 -9 1.20 1.30
-1 -19 9 13.70 1.80
1 -19 -9 10.10 1.70
1 19 -9 14.60 1.80
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1 19 -9 13.20 1.80
0 -19 9 2.20 1.30
0 -19 -9 -0.10 1.00
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0 19 -9 1.90 1.30
0 19 9 1.20 1.80
0 19 -9 1.70 1.40
-1 -19 -9 17.60 1.90
1 -19 9 15.90 1.90
-1 19 -9 21.90 2.60
1 19 9 15.50 2.60
-1 19 -9 17.10 2.10
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2 -19 9 4.20 1.60
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-2 19 -9 2.20 1.70
2 19 9 2.30 1.70
2 19 9 5.20 2.10
-3 -19 -9 84.39 3.20
3 -19 9 76.19 3.60
-3 19 -9 79.99 3.80
3 19 9 81.89 4.00
-3 19 -9 78.59 4.60
4 -19 9 31.90 2.70
-4 19 -9 21.00 3.00
-4 19 -9 37.90 3.20
-4 19 -9 33.10 3.50
5 -19 9 0.60 1.60
-5 19 -9 2.20 2.20
-5 19 -9 1.40 2.10
6 -19 9 3.20 1.60
-6 19 -9 0.10 2.20
7 -19 9 78.89 4.30
8 -19 9 29.80 3.00
-8 19 -9 22.20 3.30
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9 -19 9 18.20 2.90
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-9 19 -9 15.40 3.20
10 -19 9 1.80 2.20
-10 19 -9 1.30 2.80
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10 -20 -9 2.20 1.70
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10 20 -9 -1.90 2.40
9 -20 -9 0.10 1.60
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8 -20 -9 18.90 2.30
-8 20 9 15.50 3.10
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7 -20 -9 33.10 2.80
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-7 20 9 28.30 3.40
6 -20 -9 35.00 2.80
-6 20 9 33.50 3.70
5 -20 -9 5.90 1.50
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-5 20 9 5.70 2.40
-4 -20 9 34.60 2.70
4 -20 -9 36.90 2.80
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-4 20 9 32.40 3.50
-3 -20 9 48.10 2.90
3 -20 -9 41.80 2.60
3 -20 -9 43.40 2.80
-3 20 9 39.50 3.80
2 -20 -9 24.30 2.10
-2 -20 9 27.80 2.50
2 20 -9 28.30 2.50
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1 -20 -9 4.90 1.50
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1 20 -9 3.50 1.40
1 20 -9 3.90 1.60
0 -20 9 14.50 1.90
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0 20 -9 9.50 1.60
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1 -20 9 4.70 1.60
1 20 9 5.20 2.40
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2 -20 9 25.30 2.20
-2 -20 -9 27.80 2.20
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2 20 9 20.80 2.70
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3 -20 9 42.50 2.80
-3 20 -9 41.90 3.70
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3 20 9 44.40 3.40
4 -20 9 31.50 2.70
-4 20 -9 36.70 3.80
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5 -20 9 2.50 1.80
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-5 20 -9 4.30 2.10
6 -20 9 38.30 3.40
7 -20 9 32.30 2.90
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8 -20 9 15.20 2.70
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9 -20 9 3.80 2.30
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10 -20 9 2.40 2.30
-10 20 -9 6.50 3.00
10 -21 -9 0.90 1.80
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9 -21 -9 40.00 3.30
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8 -21 -9 15.00 2.20
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7 -21 -9 3.90 1.90
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6 -21 -9 27.30 2.60
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5 -21 -9 57.29 3.30
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-5 21 9 56.59 4.60
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4 -21 -9 35.00 2.60
-4 21 9 30.80 3.70
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3 -21 -9 13.30 1.90
3 -21 -9 13.20 1.70
-3 21 9 16.70 2.70
2 -21 -9 12.30 1.80
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2 21 -9 11.70 1.70
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-1 -21 9 15.80 2.00
1 -21 -9 13.00 1.70
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5 -21 9 63.79 3.90
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3 -22 -9 5.30 1.40
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6 -24 -9 6.00 1.80
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3 -24 -9 38.10 2.80
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4 -25 -9 27.50 2.60
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3 -25 -9 3.20 1.80
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2 -19 -14 -2.50 1.90
-2 19 14 5.80 3.20
1 -19 -14 0.70 2.00
-1 19 14 0.00 2.80
0 -19 -14 -1.20 1.90
0 19 -14 0.30 2.40
0 19 14 1.00 2.70
-1 -19 -14 3.60 2.00
-1 19 -14 -2.10 2.40
1 19 14 4.00 2.70
-2 -19 -14 2.00 2.00
-2 -19 -14 3.40 2.00
-2 19 -14 1.80 2.10
-3 -19 -14 17.00 2.40
-3 -19 -14 15.10 2.40
-3 19 -14 13.90 3.20
3 -20 -14 3.30 2.40
3 20 -14 2.50 2.20
-3 20 14 -1.20 3.50
2 -20 -14 15.50 2.50
-2 20 14 13.70 3.50
1 -20 -14 2.80 2.10
-1 20 14 1.90 2.90
0 -20 -14 43.10 3.60
0 20 14 40.20 4.50
0 20 -14 35.40 3.30
-1 -20 -14 1.70 1.70
1 20 14 -0.30 2.60
-1 20 -14 -0.10 2.50
-2 -20 -14 17.00 2.60
-2 20 -14 23.90 3.40
-3 -20 -14 1.60 2.40
-3 20 -14 2.80 3.40
-2 21 14 8.80 4.50
1 -21 -14 0.60 2.10
-1 21 14 1.40 3.00
0 -21 -14 7.20 2.00
0 21 -14 10.90 2.70
0 21 14 14.40 3.70
-1 -21 -14 1.50 2.20
-1 21 -14 3.80 2.60
1 21 14 -0.70 2.80
-2 -21 -14 7.30 2.30
1 0 -15 0.30 2.00
0 0 -15 0.40 1.90
-1 0 -15 0.00 2.00
-2 0 -15 -3.50 2.00
-3 0 -15 2.60 2.20
-4 0 -15 1.40 2.30
-5 0 -15 2.80 2.40
-5 0 -15 2.10 2.10
-6 0 -15 -0.40 2.40
1 -1 -15 11.10 2.40
1 1 -15 10.10 2.30
0 -1 -15 8.30 2.30
0 1 -15 8.40 2.30
-1 -1 -15 16.40 2.60
-1 1 -15 18.90 2.70
-2 -1 -15 0.20 1.70
-2 1 -15 1.50 2.10
-3 -1 -15 12.60 2.60
-3 1 -15 14.00 2.30
-4 -1 -15 0.40 2.30
-4 1 -15 3.10 1.80
-4 1 -15 1.50 1.90
-5 -1 -15 19.90 2.70
-5 -1 -15 22.60 2.80
-5 1 -15 21.00 3.00
-5 1 -15 16.10 2.60
-6 -1 -15 3.00 2.10
-6 1 -15 2.10 2.10
-6 1 -15 2.50 2.20
1 -2 -15 0.40 1.70
1 2 -15 -0.40 1.80
0 -2 -15 10.50 2.20
0 2 -15 8.70 1.90
-1 -2 -15 2.50 1.80
-1 2 -15 0.30 2.00
-2 -2 -15 5.10 2.20
-2 2 -15 3.30 2.20
-3 -2 -15 2.60 1.90
-3 2 -15 -1.20 2.10
-4 -2 -15 3.00 2.30
-4 2 -15 -0.20 2.20
-4 2 -15 1.50 1.80
-5 -2 -15 3.20 2.50
-5 2 -15 -1.50 1.90
-5 2 -15 0.60 2.10
-6 -2 -15 6.60 2.60
-6 2 -15 3.20 2.20
-6 2 -15 2.80 2.60
1 -3 -15 16.50 2.70
1 3 -15 14.50 2.40
0 -3 -15 27.20 3.00
0 3 -15 32.20 3.00
-1 -3 -15 12.80 2.60
-1 3 -15 11.30 2.40
-2 -3 -15 23.20 2.90
-2 3 -15 26.50 2.70
-3 -3 -15 28.60 3.20
-3 3 -15 23.50 3.00
-3 3 -15 23.00 2.90
-4 -3 -15 6.70 2.50
-4 3 -15 5.50 2.30
-4 3 -15 1.40 1.80
-5 -3 -15 9.80 2.40
-5 3 -15 10.80 2.50
-5 3 -15 11.40 2.70
-6 -3 -15 0.10 1.90
-6 3 -15 2.70 2.50
-6 3 -15 -1.00 2.10
1 -4 -15 1.20 2.10
1 4 -15 3.50 2.00
0 -4 -15 3.00 2.20
0 4 -15 4.20 2.10
-1 -4 -15 4.30 2.00
-1 4 -15 6.20 2.20
-2 -4 -15 20.70 2.90
-2 4 -15 24.30 2.90
-3 -4 -15 0.70 2.20
-3 4 -15 0.70 2.10
-3 4 -15 2.20 2.30
-4 -4 -15 8.10 2.60
-4 4 -15 9.40 2.50
-4 4 -15 4.20 2.40
-5 -4 -15 1.50 2.40
-5 4 -15 0.90 2.30
-5 4 -15 0.50 2.20
-6 -4 -15 6.60 2.70
-6 4 -15 6.60 2.60
-6 4 -15 5.60 2.40
1 -5 -15 9.30 2.50
1 5 -15 9.80 2.20
0 -5 -15 0.10 2.10
0 5 -15 -2.60 1.80
-1 -5 -15 9.70 2.40
-1 5 -15 8.20 2.20
-2 -5 -15 1.20 1.80
-2 5 -15 1.10 2.10
-3 -5 -15 26.30 3.20
-3 5 -15 31.40 3.40
-3 5 -15 28.20 3.00
-4 -5 -15 4.50 2.50
-4 5 -15 2.90 2.40
-4 5 -15 3.40 2.30
-5 -5 -15 5.40 2.50
-5 5 -15 6.70 2.50
-5 5 -15 6.70 2.50
-6 -5 -15 1.20 2.50
-6 5 -15 -0.80 2.40
-6 5 -15 0.70 1.90
1 -6 -15 1.70 2.30
1 6 -15 4.40 1.90
0 -6 -15 7.80 2.40
0 6 -15 7.90 2.10
-1 -6 -15 0.60 1.80
-1 6 -15 2.90 2.00
-2 -6 -15 46.40 3.90
-2 6 -15 49.30 4.10
-2 6 -15 46.20 3.80
-3 -6 -15 7.00 2.40
-3 6 -15 5.80 2.60
-3 6 -15 3.90 2.20
-4 -6 -15 17.30 2.90
-4 6 -15 19.30 2.80
-4 6 -15 21.00 3.10
-5 -6 -15 42.10 3.50
-5 6 -15 41.30 3.60
-5 6 -15 32.20 3.50
-6 6 -15 22.40 3.40
-6 6 -15 21.70 3.20
1 -7 -15 23.30 3.00
1 7 -15 20.40 2.50
0 -7 -15 4.50 2.40
0 7 -15 6.30 2.00
-1 -7 -15 14.30 2.70
-1 7 -15 12.60 2.00
-2 -7 -15 4.60 2.40
-2 7 -15 2.30 1.80
-2 7 -15 2.90 2.50
-3 -7 -15 2.20 1.90
-3 7 -15 3.90 2.10
-3 7 -15 3.70 2.50
-4 -7 -15 3.80 2.40
-4 7 -15 2.90 2.20
-4 7 -15 3.50 2.00
-5 -7 -15 17.00 3.00
-5 7 -15 19.30 2.80
-5 7 -15 20.00 2.90
1 8 -15 1.80 1.80
0 -8 -15 19.70 2.60
0 8 -15 26.40 2.70
-1 -8 -15 2.50 2.30
-1 8 -15 2.00 1.80
-2 -8 -15 72.09 4.10
-2 8 -15 60.79 4.00
-2 8 -15 71.19 4.70
-3 -8 -15 1.10 2.30
-3 8 -15 1.50 2.50
-3 8 -15 0.00 2.00
-4 -8 -15 37.20 3.30
-4 8 -15 45.10 3.80
-4 8 -15 38.10 3.80
-5 -8 -15 2.40 2.50
-5 8 -15 4.40 2.70
-5 8 -15 2.30 2.30
0 -9 -15 2.30 2.30
0 9 -15 4.00 1.90
0 9 15 5.20 2.60
-1 -9 -15 17.90 2.90
-1 9 -15 19.10 2.50
-2 -9 -15 12.00 2.70
-2 9 -15 6.80 2.70
-2 9 -15 8.80 2.20
-3 -9 -15 4.00 2.40
-3 9 -15 1.20 2.10
-3 9 -15 2.10 2.10
-4 -9 -15 7.00 2.20
-4 9 -15 9.40 2.40
-4 9 -15 5.10 2.70
-5 -9 -15 2.40 2.50
-5 9 -15 2.50 2.20
-5 9 -15 2.10 2.30
0 -10 -15 25.70 3.20
-1 -10 -15 1.40 1.90
-1 10 -15 2.80 1.90
-2 -10 -15 41.20 3.60
-2 10 -15 47.70 3.60
-2 10 -15 45.80 4.00
-3 -10 -15 4.90 2.40
-3 10 -15 9.30 2.80
-3 10 -15 6.40 2.20
-4 -10 -15 28.90 3.20
-4 10 -15 21.00 2.90
-4 10 -15 26.80 3.50
-5 -10 -15 -0.90 2.30
-5 10 -15 -2.50 2.60
-5 10 -15 -2.20 2.00
-4 11 15 3.30 3.20
-3 11 15 5.90 3.70
-2 11 15 4.40 3.10
-1 11 15 8.30 3.10
0 -11 -15 3.20 2.40
0 11 15 13.10 3.50
-1 -11 -15 2.40 2.30
-1 11 -15 4.10 2.70
-2 -11 -15 1.90 2.20
-2 11 -15 3.90 2.60
-3 -11 -15 1.10 2.30
-3 11 -15 1.30 2.60
-3 11 -15 1.60 2.00
-4 -11 -15 -0.80 2.20
-4 11 -15 -0.60 2.10
-4 11 -15 1.70 2.10
-5 -11 -15 -1.70 2.50
-5 11 -15 2.40 2.60
4 -12 -15 30.70 2.90
-4 12 15 33.20 4.30
3 -12 -15 2.00 1.50
-3 12 15 5.10 3.20
2 -12 -15 24.40 2.50
-2 12 15 26.60 4.30
1 -12 -15 2.30 2.00
-1 12 15 5.60 3.60
0 -12 -15 37.40 3.40
0 12 15 40.10 4.30
-1 -12 -15 3.20 2.30
-1 12 -15 3.40 2.70
-2 -12 -15 20.80 2.90
-2 12 -15 30.00 3.60
-3 -12 -15 3.10 2.30
-3 12 -15 8.10 3.00
-4 -12 -15 36.90 3.40
-4 12 -15 32.60 3.70
-4 13 15 20.00 4.50
3 -13 -15 2.20 1.80
-3 13 15 4.70 3.30
2 -13 -15 5.80 1.90
-2 13 15 6.60 3.90
1 -13 -15 -0.80 1.70
-1 13 15 6.50 3.60
0 -13 -15 3.70 1.80
0 13 15 19.20 3.80
-1 -13 -15 2.60 2.30
-1 -13 -15 2.50 2.00
-1 13 -15 0.30 2.60
-2 -13 -15 8.40 2.50
-2 13 -15 5.80 2.80
-3 -13 -15 2.60 2.30
-3 13 -15 -1.70 2.60
-4 -13 -15 4.20 2.30
-4 13 -15 5.90 3.30
3 -14 -15 3.90 1.90
-3 14 15 4.30 4.00
2 -14 -15 15.30 2.10
-2 14 15 8.60 3.90
1 -14 -15 0.90 1.80
-1 14 15 1.20 3.50
0 -14 -15 33.50 2.90
0 14 15 45.20 4.10
-1 -14 -15 -1.20 2.10
-1 -14 -15 0.20 1.70
-1 14 -15 3.40 2.20
-2 -14 -15 17.90 2.40
-2 -14 -15 17.80 2.80
-2 14 -15 21.90 3.10
-3 -14 -15 6.80 2.30
-3 14 -15 7.20 2.90
3 -15 -15 1.60 2.00
-3 15 15 1.80 4.60
2 -15 -15 1.50 1.90
-2 15 15 4.80 3.20
1 -15 -15 1.30 1.80
-1 15 15 3.00 3.60
0 -15 -15 6.40 2.10
0 15 15 6.00 3.00
-1 -15 -15 0.60 1.50
-1 -15 -15 1.10 2.20
-1 15 -15 1.30 2.60
-2 -15 -15 1.80 1.80
-2 -15 -15 0.40 2.10
-2 15 -15 1.00 2.70
-3 -15 -15 0.40 1.80
-3 -15 -15 4.70 2.60
2 -16 -15 15.10 2.50
-2 16 15 11.10 3.50
1 -16 -15 -0.40 1.80
-1 16 15 3.70 3.00
0 -16 -15 20.10 2.60
0 16 15 22.50 4.00
-1 -16 -15 2.60 1.70
-1 16 -15 -2.40 2.60
-2 -16 -15 15.40 2.40
-2 -16 -15 10.20 2.50
-2 16 -15 15.10 3.80
1 -17 -15 2.00 2.20
-1 17 15 5.10 3.20
0 -17 -15 1.60 2.00
0 17 15 3.80 3.40
-1 -17 -15 3.70 2.00
1 0 -16 -1.10 2.10
0 0 -16 32.80 3.30
-1 0 -16 1.70 2.20
-2 0 -16 25.70 3.10
-3 0 -16 3.90 2.10
1 -1 -16 0.00 2.20
1 1 -16 2.40 2.10
0 -1 -16 3.30 2.30
0 1 -16 4.30 2.30
-1 -1 -16 -1.50 2.20
-1 1 -16 1.80 2.20
-2 -1 -16 1.70 2.30
-2 1 -16 3.90 2.40
-3 -1 -16 0.60 2.30
-3 1 -16 1.70 2.50
1 -2 -16 0.60 2.20
1 2 -16 2.00 2.10
0 -2 -16 47.70 4.00
0 2 -16 45.50 3.50
-1 -2 -16 1.90 2.30
-1 2 -16 3.00 2.20
-2 -2 -16 17.80 2.90
-2 2 -16 15.40 2.70
-3 -2 -16 0.50 2.40
-3 2 -16 -0.90 2.30
1 3 -16 2.70 2.10
0 -3 -16 6.30 2.50
0 3 -16 2.60 1.90
-1 -3 -16 4.70 2.50
-1 3 -16 3.40 2.20
-2 -3 -16 -4.00 2.20
-2 3 -16 -0.90 2.10
-3 -3 -16 9.10 2.70
-3 3 -16 6.90 2.50
1 4 -16 5.20 2.20
0 -4 -16 29.00 3.30
0 4 -16 33.30 3.20
-1 -4 -16 6.10 2.20
-1 4 -16 7.50 2.40
-2 -4 -16 16.10 2.90
-2 4 -16 11.30 2.60
-3 -4 -16 3.00 2.50
-3 4 -16 4.00 2.40
1 5 -16 0.80 2.00
0 -5 -16 2.60 2.00
0 5 -16 3.10 2.10
-1 -5 -16 1.30 2.40
-1 5 -16 3.20 2.20
-2 -5 -16 6.20 2.60
-2 5 -16 4.40 2.30
-3 -5 -16 4.50 2.70
-3 5 -16 8.80 2.50
1 6 -16 0.00 1.90
0 -6 -16 18.50 3.00
0 6 -16 19.40 2.70
-1 -6 -16 2.40 2.00
-1 6 -16 4.60 2.20
-2 -6 -16 7.30 2.70
-2 6 -16 6.90 2.40
-3 -6 -16 2.40 2.90
-3 6 -16 0.70 2.30
0 -7 -16 27.20 3.30
0 7 -16 27.40 3.00
-1 -7 -16 17.90 3.00
-1 7 -16 19.80 2.70
-2 -7 -16 15.10 2.90
-3 7 -16 5.20 2.90
0 -8 -16 1.70 2.50
0 8 -16 0.10 1.90
-1 -8 -16 1.10 2.50
-1 8 -16 4.10 2.10
-2 -8 -16 18.20 3.20
-2 8 -16 16.60 2.40
0 -9 -16 2.90 2.40
-1 -9 -16 20.50 3.30
-1 9 -16 22.70 4.20
-2 9 -16 -0.90 1.90
-1 -10 -16 2.60 3.00
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 35701
_shelx_res_file
;
TITL Uppu27 in P2(1)/c
Uppu27_a.res
created by SHELXL-2017/1 at 11:50:05 on 24-Jul-2023
CELL 0.71073 8.3039 21.6993 8.8495 90.000 90.077 90.000
ZERR 8.000 0.0006 0.0015 0.0006 0.000 0.002 0.000
LATT 1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C H Cl N O
UNIT 56 80 8 8 8
L.S. 20
ACTA
BOND $H
HTAB N1 Cl2
EQIV $1 -x+1, -y+1, -z+1
HTAB N1 Cl1_$1
EQIV $2 -x+2, -y+1, -z+1
HTAB N1 Cl2_$2
HTAB N1 Cl1
HTAB C2 Cl1
HTAB C6 Cl2_$2
EQIV $3 -x+1, -y+1, -z+2
HTAB N2 Cl1_$3
EQIV $4 -x+2, -y+1, -z+2
HTAB N2 Cl2_$4
HTAB N2 Cl1
HTAB N2 Cl2
OMIT 0 0 2
CONF
TWIN 1 0 0 0 -1 0 0 0 -1
FMAP 2
PLAN 20
SIZE 0.21 0.41 0.43
TEMP -173
WGHT 0.033600 0.170200
BASF 0.44843
FVAR 0.46338
CL1 3 0.469610 0.524125 0.744138 11.00000 0.01254 0.01532 =
0.01511 0.00016 -0.00015 -0.00041
CL2 3 1.007037 0.519805 0.754160 11.00000 0.01256 0.01453 =
0.01584 -0.00022 -0.00072 -0.00127
O1 5 0.815029 0.798629 0.362952 11.00000 0.02476 0.01327 =
0.02113 0.00306 -0.00167 -0.00121
N1 4 0.750053 0.548372 0.502355 11.00000 0.02001 0.01256 =
0.01315 0.00002 -0.00190 -0.00184
H11N 2 0.831340 0.538244 0.561262 11.00000 -1.50000
H12N 2 0.749605 0.525352 0.421931 11.00000 -1.50000
H13N 2 0.657994 0.538951 0.556644 11.00000 -1.50000
C1 1 0.759547 0.613906 0.463333 11.00000 0.01439 0.01264 =
0.01144 -0.00026 -0.00115 -0.00064
C2 1 0.666558 0.655897 0.542185 11.00000 0.01537 0.01549 =
0.01305 -0.00025 0.00075 -0.00014
AFIX 43
H2 2 0.592916 0.642048 0.616899 11.00000 -1.20000
AFIX 0
C3 1 0.681588 0.718774 0.511299 11.00000 0.01684 0.01486 =
0.01361 -0.00097 -0.00011 0.00188
AFIX 43
H3 2 0.618985 0.747903 0.565734 11.00000 -1.20000
AFIX 0
C4 1 0.788351 0.738574 0.400746 11.00000 0.01581 0.01331 =
0.01402 0.00090 -0.00342 -0.00108
C5 1 0.879008 0.695419 0.319216 11.00000 0.01868 0.01692 =
0.01679 0.00129 0.00475 -0.00154
AFIX 43
H5 2 0.949889 0.708935 0.241833 11.00000 -1.20000
AFIX 0
C6 1 0.865557 0.633102 0.351147 11.00000 0.01823 0.01500 =
0.01610 -0.00095 0.00373 0.00067
AFIX 43
H6 2 0.928009 0.603820 0.297051 11.00000 -1.20000
AFIX 0
C7 1 0.712986 0.844087 0.431213 11.00000 0.03723 0.01433 =
0.02260 0.00034 -0.00339 0.00518
AFIX 137
H7A 2 0.600193 0.834617 0.408214 11.00000 -1.50000
H7B 2 0.739987 0.884893 0.391123 11.00000 -1.50000
H7C 2 0.729058 0.843809 0.540940 11.00000 -1.50000
AFIX 0
O2 5 0.692622 0.206730 0.829822 11.00000 0.02202 0.01295 =
0.02218 -0.00295 -0.00080 -0.00161
N2 4 0.737024 0.459443 0.949288 11.00000 0.01819 0.01264 =
0.01237 0.00002 0.00082 -0.00079
H21N 2 0.731622 0.467651 1.048947 11.00000 -1.50000
H22N 2 0.657580 0.479532 0.900792 11.00000 -1.50000
H23N 2 0.825298 0.477556 0.908545 11.00000 -1.50000
C8 1 0.729618 0.393039 0.919148 11.00000 0.01358 0.01241 =
0.01147 -0.00033 0.00083 -0.00115
C9 1 0.824579 0.353126 1.002924 11.00000 0.01663 0.01486 =
0.01345 -0.00143 -0.00262 -0.00027
AFIX 43
H9 2 0.895113 0.368738 1.078368 11.00000 -1.20000
AFIX 0
C10 1 0.815991 0.289920 0.975833 11.00000 0.01689 0.01391 =
0.01360 -0.00058 -0.00127 0.00073
AFIX 43
H10 2 0.880248 0.262235 1.033186 11.00000 -1.20000
AFIX 0
C11 1 0.712674 0.267455 0.864168 11.00000 0.01473 0.01290 =
0.01386 -0.00136 0.00234 -0.00229
C12 1 0.619586 0.308354 0.779196 11.00000 0.01934 0.01597 =
0.01798 -0.00177 -0.00550 -0.00214
AFIX 43
H12 2 0.550715 0.293062 0.702026 11.00000 -1.20000
AFIX 0
C13 1 0.627157 0.371241 0.806899 11.00000 0.01808 0.01532 =
0.01672 0.00109 -0.00497 -0.00100
AFIX 43
H13 2 0.563053 0.399067 0.749807 11.00000 -1.20000
AFIX 0
C14 1 0.801312 0.163480 0.897570 11.00000 0.02796 0.01362 =
0.02360 -0.00106 0.00319 0.00215
AFIX 137
H14A 2 0.912339 0.174734 0.872250 11.00000 -1.50000
H14B 2 0.778211 0.122036 0.859247 11.00000 -1.50000
H14C 2 0.787721 0.164090 1.007547 11.00000 -1.50000
AFIX 0
HKLF 4
REM Uppu27 in P2(1)/c
REM R1 = 0.0329 for 9310 Fo > 4sig(Fo) and 0.0428 for all 10832 data
REM 202 parameters refined using 0 restraints
END
WGHT 0.0336 0.1702
REM Highest difference peak 0.474, deepest hole -0.276, 1-sigma level 0.063
Q1 1 0.7347 0.7311 0.4694 11.00000 0.05 0.47
Q2 1 0.8350 0.3200 0.9859 11.00000 0.05 0.47
Q3 1 0.7247 0.6351 0.5045 11.00000 0.05 0.46
Q4 1 0.6735 0.2891 0.8238 11.00000 0.05 0.46
Q5 1 0.8771 0.6640 0.3353 11.00000 0.05 0.46
Q6 1 0.6376 0.3411 0.7875 11.00000 0.05 0.43
Q7 1 0.6793 0.3837 0.8641 11.00000 0.05 0.41
Q8 1 0.6667 0.6889 0.5205 11.00000 0.05 0.40
Q9 1 0.7675 0.2761 0.9204 11.00000 0.05 0.40
Q10 1 0.8402 0.7173 0.3573 11.00000 0.05 0.37
Q11 1 0.7638 0.3721 0.9641 11.00000 0.05 0.36
Q12 1 0.7965 0.6202 0.3866 11.00000 0.05 0.36
Q13 1 0.7355 0.4303 0.9329 11.00000 0.05 0.33
Q14 1 0.8009 0.7670 0.3789 11.00000 0.05 0.33
Q15 1 0.4860 0.4984 0.7217 11.00000 0.05 0.31
Q16 1 0.4411 0.5007 0.7800 11.00000 0.05 0.30
Q17 1 1.0116 0.4867 0.7595 11.00000 0.05 0.30
Q18 1 0.7564 0.5784 0.4786 11.00000 0.05 0.30
Q19 1 0.9427 0.5227 0.7947 11.00000 0.05 0.29
Q20 1 0.7144 0.2354 0.8468 11.00000 0.05 0.29
;
_shelx_res_checksum 46914
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.46961(2) 0.52412(2) 0.74414(2) 0.01433(3) Uani d 1 . .
Cl Cl2 1.00704(2) 0.51981(2) 0.75416(2) 0.01431(3) Uani d 1 . .
O O1 0.81503(9) 0.79863(3) 0.36295(8) 0.01972(12) Uani d 1 . .
N N1 0.75005(10) 0.54837(3) 0.50236(8) 0.01524(11) Uani d 1 . .
H H11N 0.8313(18) 0.5382(6) 0.5613(16) 0.023 Uiso d 1 . .
H H12N 0.7496(18) 0.5254(6) 0.4219(16) 0.023 Uiso d 1 . .
H H13N 0.6580(18) 0.5390(6) 0.5566(17) 0.023 Uiso d 1 . .
C C1 0.75955(9) 0.61391(3) 0.46333(8) 0.01282(11) Uani d 1 . .
C C2 0.66656(10) 0.65590(4) 0.54219(9) 0.01463(13) Uani d 1 . .
H H2 0.592916 0.642048 0.616899 0.018 Uiso calc 1 . .
C C3 0.68159(10) 0.71877(4) 0.51130(9) 0.01510(12) Uani d 1 . .
H H3 0.618985 0.747903 0.565734 0.018 Uiso calc 1 . .
C C4 0.78835(10) 0.73857(3) 0.40075(9) 0.01439(12) Uani d 1 . .
C C5 0.87901(11) 0.69542(4) 0.31922(10) 0.01746(14) Uani d 1 . .
H H5 0.949889 0.708935 0.241833 0.021 Uiso calc 1 . .
C C6 0.86556(10) 0.63310(4) 0.35115(10) 0.01644(13) Uani d 1 . .
H H6 0.928009 0.603820 0.297051 0.020 Uiso calc 1 . .
C C7 0.71299(15) 0.84409(4) 0.43121(12) 0.02472(19) Uani d 1 . .
H H7A 0.600193 0.834617 0.408214 0.037 Uiso calc 1 . .
H H7B 0.739987 0.884893 0.391123 0.037 Uiso calc 1 . .
H H7C 0.729058 0.843809 0.540940 0.037 Uiso calc 1 . .
O O2 0.69262(8) 0.20673(3) 0.82982(8) 0.01905(11) Uani d 1 . .
N N2 0.73702(9) 0.45944(3) 0.94929(8) 0.01440(11) Uani d 1 . .
H H21N 0.7316(18) 0.4677(6) 1.0489(16) 0.022 Uiso d 1 . .
H H22N 0.6576(18) 0.4795(6) 0.9008(16) 0.022 Uiso d 1 . .
H H23N 0.8253(18) 0.4776(6) 0.9085(16) 0.022 Uiso d 1 . .
C C8 0.72962(9) 0.39304(3) 0.91915(8) 0.01249(11) Uani d 1 . .
C C9 0.82458(10) 0.35313(4) 1.00292(9) 0.01498(12) Uani d 1 . .
H H9 0.895113 0.368738 1.078368 0.018 Uiso calc 1 . .
C C10 0.81599(10) 0.28992(3) 0.97583(9) 0.01480(12) Uani d 1 . .
H H10 0.880248 0.262235 1.033186 0.018 Uiso calc 1 . .
C C11 0.71267(9) 0.26745(3) 0.86417(9) 0.01383(12) Uani d 1 . .
C C12 0.61959(10) 0.30835(4) 0.77920(10) 0.01777(14) Uani d 1 . .
H H12 0.550715 0.293062 0.702026 0.021 Uiso calc 1 . .
C C13 0.62716(10) 0.37124(4) 0.80690(10) 0.01671(13) Uani d 1 . .
H H13 0.563053 0.399067 0.749807 0.020 Uiso calc 1 . .
C C14 0.80131(12) 0.16348(4) 0.89757(11) 0.02172(16) Uani d 1 . .
H H14A 0.912339 0.174734 0.872250 0.033 Uiso calc 1 . .
H H14B 0.778211 0.122036 0.859247 0.033 Uiso calc 1 . .
H H14C 0.787721 0.164090 1.007547 0.033 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
Cl1 0.01254(6) 0.01532(6) 0.01511(7) -0.00041(5) -0.00015(8) 0.00016(6)
Cl2 0.01256(6) 0.01453(6) 0.01584(7) -0.00127(5) -0.00072(8) -0.00022(6)
O1 0.0248(3) 0.0133(2) 0.0211(3) -0.0012(2) -0.0017(2) 0.0031(2)
N1 0.0200(3) 0.0126(2) 0.0132(3) -0.0018(2) -0.0019(2) 0.00002(19)
C1 0.0144(3) 0.0126(2) 0.0114(3) -0.0006(2) -0.0012(2) -0.0003(2)
C2 0.0154(3) 0.0155(3) 0.0130(3) -0.0001(2) 0.0007(2) -0.0002(2)
C3 0.0168(3) 0.0149(3) 0.0136(3) 0.0019(2) -0.0001(2) -0.0010(2)
C4 0.0158(3) 0.0133(3) 0.0140(3) -0.0011(2) -0.0034(2) 0.0009(2)
C5 0.0187(3) 0.0169(3) 0.0168(3) -0.0015(3) 0.0047(3) 0.0013(3)
C6 0.0182(3) 0.0150(3) 0.0161(3) 0.0007(2) 0.0037(3) -0.0010(2)
C7 0.0372(6) 0.0143(3) 0.0226(4) 0.0052(3) -0.0034(4) 0.0003(3)
O2 0.0220(3) 0.0129(2) 0.0222(3) -0.0016(2) -0.0008(2) -0.0029(2)
N2 0.0182(3) 0.0126(2) 0.0124(3) -0.0008(2) 0.0008(2) 0.00002(19)
C8 0.0136(3) 0.0124(2) 0.0115(3) -0.0012(2) 0.0008(2) -0.0003(2)
C9 0.0166(3) 0.0149(3) 0.0134(3) -0.0003(2) -0.0026(3) -0.0014(2)
C10 0.0169(3) 0.0139(3) 0.0136(3) 0.0007(2) -0.0013(2) -0.0006(2)
C11 0.0147(3) 0.0129(3) 0.0139(3) -0.0023(2) 0.0023(2) -0.0014(2)
C12 0.0193(3) 0.0160(3) 0.0180(4) -0.0021(2) -0.0055(3) -0.0018(2)
C13 0.0181(3) 0.0153(3) 0.0167(3) -0.0010(2) -0.0050(3) 0.0011(2)
C14 0.0280(4) 0.0136(3) 0.0236(4) 0.0022(3) 0.0032(3) -0.0011(3)
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'
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
C4 O1 C7 . . 117.24(7) ?
C1 N1 H11N . . 109.9(9) ?
C1 N1 H12N . . 111.4(9) ?
H11N N1 H12N . . 110.1(13) ?
C1 N1 H13N . . 112.4(8) ?
H11N N1 H13N . . 105.7(12) ?
H12N N1 H13N . . 107.2(13) ?
C2 C1 C6 . . 121.11(7) ?
C2 C1 N1 . . 119.33(7) ?
C6 C1 N1 . . 119.53(7) ?
C1 C2 C3 . . 119.63(8) ?
C1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C4 C3 C2 . . 119.81(7) ?
C4 C3 H3 . . 120.1 ?
C2 C3 H3 . . 120.1 ?
O1 C4 C3 . . 124.91(7) ?
O1 C4 C5 . . 115.12(7) ?
C3 C4 C5 . . 119.96(7) ?
C6 C5 C4 . . 120.22(8) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 C1 . . 119.26(7) ?
C5 C6 H6 . . 120.4 ?
C1 C6 H6 . . 120.4 ?
O1 C7 H7A . . 109.5 ?
O1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
O1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C11 O2 C14 . . 117.60(7) ?
C8 N2 H21N . . 111.7(8) ?
C8 N2 H22N . . 111.0(8) ?
H21N N2 H22N . . 109.5(12) ?
C8 N2 H23N . . 112.8(8) ?
H21N N2 H23N . . 110.2(13) ?
H22N N2 H23N . . 101.1(12) ?
C9 C8 C13 . . 121.13(7) ?
C9 C8 N2 . . 119.54(7) ?
C13 C8 N2 . . 119.32(7) ?
C8 C9 C10 . . 119.60(7) ?
C8 C9 H9 . . 120.2 ?
C10 C9 H9 . . 120.2 ?
C9 C10 C11 . . 119.78(7) ?
C9 C10 H10 . . 120.1 ?
C11 C10 H10 . . 120.1 ?
O2 C11 C10 . . 124.79(7) ?
O2 C11 C12 . . 115.29(7) ?
C10 C11 C12 . . 119.91(7) ?
C13 C12 C11 . . 120.33(7) ?
C13 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C12 C13 C8 . . 119.23(7) ?
C12 C13 H13 . . 120.4 ?
C8 C13 H13 . . 120.4 ?
O2 C14 H14A . . 109.5 ?
O2 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O2 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 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
O1 C4 . 1.3636(10) ?
O1 C7 . 1.4343(12) ?
N1 C1 . 1.4655(10) ?
N1 H11N . 0.880(15) ?
N1 H12N . 0.870(14) ?
N1 H13N . 0.926(15) ?
C1 C2 . 1.3838(11) ?
C1 C6 . 1.3915(11) ?
C2 C3 . 1.3971(11) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.3893(12) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.4020(12) ?
C5 C6 . 1.3860(11) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
O2 C11 . 1.3624(9) ?
O2 C14 . 1.4330(11) ?
N2 C8 . 1.4667(10) ?
N2 H21N . 0.901(14) ?
N2 H22N . 0.899(14) ?
N2 H23N . 0.907(15) ?
C8 C9 . 1.3856(11) ?
C8 C13 . 1.3900(11) ?
C9 C10 . 1.3941(11) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.3957(11) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.3961(11) ?
C12 C13 . 1.3879(11) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 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 H11N Cl2 . 0.880(15) 2.279(15) 3.1450(8) 167.7(13) yes
N1 H12N Cl1 3_666 0.870(14) 2.573(14) 3.2480(7) 135.2(13) yes
N1 H12N Cl2 3_766 0.870(14) 2.735(15) 3.3797(8) 132.1(12) yes
N1 H13N Cl1 . 0.926(15) 2.304(16) 3.2080(8) 165.0(13) yes
N2 H21N Cl1 3_667 0.901(14) 2.487(15) 3.2318(8) 140.3(12) yes
N2 H21N Cl2 3_767 0.901(14) 2.795(14) 3.4047(8) 126.2(11) yes
N2 H22N Cl1 . 0.899(14) 2.300(15) 3.1916(8) 171.3(12) yes
N2 H23N Cl2 . 0.907(15) 2.234(15) 3.1201(8) 165.5(13) yes
C2 H2 Cl1 . 0.95 2.98 3.7487(8) 139 yes
C6 H6 Cl2 3_766 0.95 2.77 3.6055(8) 147 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
C6 C1 C2 C3 . . . . -1.43(12) ?
N1 C1 C2 C3 . . . . 176.47(7) ?
C1 C2 C3 C4 . . . . 0.67(12) ?
C7 O1 C4 C3 . . . . -6.94(12) ?
C7 O1 C4 C5 . . . . 173.41(8) ?
C2 C3 C4 O1 . . . . -178.79(8) ?
C2 C3 C4 C5 . . . . 0.84(12) ?
O1 C4 C5 C6 . . . . 178.02(8) ?
C3 C4 C5 C6 . . . . -1.65(12) ?
C4 C5 C6 C1 . . . . 0.91(13) ?
C2 C1 C6 C5 . . . . 0.63(12) ?
N1 C1 C6 C5 . . . . -177.26(8) ?
C13 C8 C9 C10 . . . . -0.84(12) ?
N2 C8 C9 C10 . . . . 179.11(7) ?
C8 C9 C10 C11 . . . . 0.36(12) ?
C14 O2 C11 C10 . . . . -9.35(12) ?
C14 O2 C11 C12 . . . . 171.16(8) ?
C9 C10 C11 O2 . . . . -178.87(8) ?
C9 C10 C11 C12 . . . . 0.60(12) ?
O2 C11 C12 C13 . . . . 178.42(8) ?
C10 C11 C12 C13 . . . . -1.10(13) ?
C11 C12 C13 C8 . . . . 0.63(13) ?
C9 C8 C13 C12 . . . . 0.35(13) ?
N2 C8 C13 C12 . . . . -179.60(8) ?
_cod_database_fobs_code 2022987