#------------------------------------------------------------------------------
#$Date: 2021-08-11 05:16:21 +0300 (Wed, 11 Aug 2021) $
#$Revision: 268024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243898.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_2243898
loop_
_publ_author_name
'Naghiyev, Farid N.'
'Pavlova, Anastasiya V.'
'Khrustalev, Victor N.'
'Akkurt, Mehmet'
'Khalilov, Ali N.'
'Akobirshoeva, Anzurat A.'
'Mamedov, \.Ibrahim G.'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
(Z)-2-amino-4-(2,6-dichlorophenyl)-5-(1-hydroxyethylidene)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
;
_journal_coeditor_code YZ2010
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989021007994
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac 'C20 H15 Cl2 N3 O2'
_chemical_formula_moiety 'C20 H15 Cl2 N3 O2'
_chemical_formula_sum 'C20 H15 Cl2 N3 O2'
_chemical_formula_weight 400.25
_chemical_name_systematic
(Z)-2-Amino-4-(2,6-dichlorophenyl)-5-(1-hydroxyethylidene)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary dual
_audit_creation_method SHELXL-2013
_cell_angle_alpha 90
_cell_angle_beta 111.571(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.6620(10)
_cell_length_b 27.010(3)
_cell_length_c 7.4782(8)
_cell_measurement_reflns_used 2887
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 25.62
_cell_measurement_theta_min 2.27
_cell_volume 1814.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0992
_diffrn_reflns_av_unetI/netI 0.0785
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 35
_diffrn_reflns_limit_k_min -35
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 27440
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.535
_diffrn_reflns_theta_min 2.267
_exptl_absorpt_coefficient_mu 0.379
_exptl_absorpt_correction_T_max 0.986
_exptl_absorpt_correction_T_min 0.864
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.465
_exptl_crystal_description plate
_exptl_crystal_F_000 824
_exptl_crystal_size_max 0.24
_exptl_crystal_size_mid 0.21
_exptl_crystal_size_min 0.02
_refine_diff_density_max 0.495
_refine_diff_density_min -0.366
_refine_ls_extinction_coef 0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_ref 1.014
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 255
_refine_ls_number_reflns 4180
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.014
_refine_ls_R_factor_all 0.1039
_refine_ls_R_factor_gt 0.0533
_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^)+(0.0387P)^2^+2.0157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1037
_refine_ls_wR_factor_ref 0.1259
_reflns_number_gt 2631
_reflns_number_total 4180
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2010sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2243898
_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 0.915
_shelx_estimated_absorpt_t_max 0.992
_shelx_hkl_file
;
0 0 -1 -0.38 2.70
0 0 1 0.00 2.60
0 0 -1 4.37 2.91
0 0 -1 5.70 3.25
0 0 -2 2426.81 78.50
0 0 -2 2516.13 75.94
0 0 -2 2334.14 75.52
0 0 -3 0.39 6.85
0 0 -3 -6.87 5.93
0 0 4 -9.76 7.23
0 0 -4 6.07 9.78
0 0 -4 -6.02 7.14
0 0 5 -3.01 10.95
0 0 -5 18.17 13.66
0 0 -5 15.15 11.04
0 0 -6 761.94 48.72
0 0 -6 778.49 43.55
0 0 6 768.76 44.32
0 0 -7 -10.41 14.06
0 0 -7 28.99 14.66
0 0 7 -1.74 14.39
0 0 -8 -1.46 12.65
0 0 8 -11.38 14.98
0 0 -8 -2.08 18.88
0 0 -9 -21.10 19.10
0 0 9 3.55 20.33
0 0 -9 -37.33 13.91
0 1 1 1479.59 48.38
0 1 -1 1673.36 48.97
0 1 -1 1586.42 47.48
0 1 -1 1613.60 49.37
0 1 1 1582.79 49.83
0 -1 1 1362.74 48.23
0 -1 -1 1574.68 46.99
0 -1 1 1589.99 49.25
0 -1 -1 1670.78 50.15
0 -1 -1 1617.38 48.89
0 1 2 14.27 6.12
0 1 -2 9.72 7.32
0 1 -2 20.43 7.25
0 -1 -2 2.26 7.71
0 -1 -2 13.48 7.64
0 1 3 11.81 6.76
0 1 -3 1.61 5.99
0 1 -3 3.29 7.66
0 -1 -3 0.77 7.20
0 -1 -3 -2.83 6.26
0 1 4 38.11 10.64
0 1 -4 33.83 10.74
0 1 -4 46.10 13.21
0 -1 -4 33.87 12.30
0 -1 -4 26.07 10.33
0 1 5 99.98 17.82
0 1 -5 68.59 17.54
0 1 -5 100.84 17.03
0 -1 -5 99.17 20.06
0 -1 5 106.41 19.29
0 -1 -5 65.51 15.68
0 1 6 -21.63 12.16
0 1 -6 15.29 15.30
0 1 -6 18.57 12.46
0 -1 -6 4.52 12.17
0 -1 -6 10.59 14.70
0 -1 6 11.36 15.09
0 1 7 1.75 13.62
0 1 -7 -3.13 14.90
0 1 -7 6.63 13.00
0 -1 -7 -9.13 13.37
0 -1 -7 -10.16 11.52
0 -1 7 2.06 14.72
0 1 -8 239.85 37.65
0 1 8 228.94 31.15
0 1 -8 257.15 33.05
0 -1 -8 232.52 32.03
0 -1 8 212.78 30.54
0 -1 -8 183.56 33.70
0 1 9 23.61 19.19
0 1 -9 13.62 23.67
0 1 -9 57.81 19.74
0 -1 -9 32.87 19.84
0 -1 -9 47.53 26.88
0 2 -1 1205.78 37.36
0 2 -1 1267.90 39.75
0 2 1 1234.13 40.32
0 2 -1 1231.82 39.53
0 2 1 1183.93 39.15
0 2 1 1192.72 38.26
0 2 1 1271.27 36.25
0 -2 -1 1205.67 39.48
0 -2 1 1230.79 37.51
0 -2 -1 1236.10 40.51
0 -2 1 1231.11 39.62
0 -2 1 1201.10 39.14
0 -2 -1 1144.68 37.81
0 2 -2 -3.71 5.98
0 2 -2 8.54 5.83
0 2 2 15.30 6.19
0 2 -2 -1.98 6.49
0 2 2 1.93 4.77
0 2 2 0.82 5.53
0 -2 -2 2.37 6.52
0 -2 -2 7.61 7.97
0 -2 2 0.86 4.96
0 -2 -2 5.31 5.65
0 2 3 603.67 25.87
0 2 -3 580.26 26.66
0 2 -3 607.95 29.25
0 2 -3 594.76 30.09
0 -2 -3 615.05 29.06
0 -2 -3 595.16 31.38
0 2 4 462.87 25.47
0 2 -4 446.81 25.72
0 2 -4 499.72 30.70
0 -2 -4 506.22 32.33
0 -2 -4 454.08 27.59
0 2 -5 268.19 23.48
0 2 5 214.37 22.91
0 2 -5 233.20 26.18
0 -2 5 220.57 24.03
0 -2 -5 235.63 23.43
0 -2 -5 274.48 28.14
0 2 -6 -6.63 9.70
0 2 -6 -3.93 12.69
0 2 6 -0.42 13.04
0 -2 -6 3.71 12.37
0 -2 6 5.06 13.92
0 -2 -6 -6.18 13.02
0 2 -7 300.31 35.83
0 2 7 260.53 29.46
0 2 -7 280.60 29.09
0 -2 -7 269.30 36.68
0 -2 7 224.39 29.97
0 -2 -7 262.55 30.82
0 2 8 30.90 18.48
0 2 -8 58.39 23.42
0 2 -8 40.66 16.20
0 -2 -8 33.42 20.92
0 -2 8 3.43 19.17
0 -2 -8 57.51 19.99
0 2 -9 54.80 26.17
0 2 9 68.95 22.27
0 -2 -9 74.24 22.69
0 -2 9 101.03 25.73
0 3 0 2.34 2.48
0 3 1 590.75 23.28
0 3 1 562.71 23.01
0 3 1 608.16 22.29
0 3 -1 610.39 22.84
0 3 -1 602.41 23.34
0 3 1 595.29 23.34
0 -3 1 631.74 22.66
0 -3 1 624.57 21.61
0 -3 -1 610.85 23.63
0 -3 1 646.72 23.65
0 -3 1 623.00 20.64
0 -3 1 588.75 20.45
0 3 -2 161.41 12.31
0 3 -2 188.70 15.15
0 3 2 172.49 12.91
0 3 2 191.22 11.50
0 3 2 170.78 10.63
0 3 -2 172.47 14.63
0 -3 2 183.22 12.24
0 -3 -2 180.11 13.06
0 -3 -2 169.13 15.92
0 -3 -2 160.52 15.41
0 3 -3 42.76 10.64
0 3 -3 13.53 7.14
0 3 -3 21.05 8.65
0 -3 -3 26.15 7.37
0 -3 -3 31.45 9.14
0 -3 -3 25.07 9.77
0 3 -4 115.81 14.58
0 3 4 116.61 14.46
0 3 -4 98.25 16.86
0 -3 -4 146.74 20.14
0 -3 -4 122.75 16.88
0 3 5 63.18 14.27
0 3 -5 83.07 15.12
0 3 -5 51.67 15.32
0 -3 5 84.84 17.55
0 -3 -5 57.75 18.62
0 3 -6 15.56 14.58
0 3 6 53.62 15.45
0 3 -6 5.12 15.45
0 -3 -6 10.02 14.17
0 -3 -6 -8.73 12.16
0 -3 6 17.04 16.73
0 3 -7 23.28 18.04
0 3 -7 21.18 13.49
0 3 7 10.00 14.28
0 -3 -7 9.90 12.73
0 -3 -7 26.95 18.30
0 -3 7 20.11 17.13
0 3 -8 81.62 20.62
0 3 8 75.64 20.64
0 3 -8 58.48 25.32
0 -3 8 89.19 23.53
0 -3 -8 49.34 20.13
0 -3 -8 63.49 25.49
0 3 -9 113.12 23.80
0 3 9 70.66 21.24
0 -3 -9 51.94 23.31
0 -3 9 88.62 28.27
0 4 0 2690.07 79.92
0 4 0 2819.78 82.08
0 4 0 2627.80 80.54
0 4 0 2728.85 80.82
0 -4 0 2741.46 80.90
0 -4 0 2634.53 79.60
0 -4 0 2684.45 80.77
0 4 -1 315.21 16.76
0 4 1 327.26 16.25
0 4 1 320.37 16.41
0 4 -1 323.19 15.86
0 -4 -1 344.22 17.61
0 -4 1 310.03 13.69
0 -4 1 334.34 15.57
0 4 2 4.79 4.78
0 4 -2 -0.70 5.15
0 4 2 -1.46 3.68
0 4 -2 3.98 6.56
0 4 -2 -3.80 6.30
0 -4 -2 17.85 8.50
0 -4 -2 -2.13 6.98
0 -4 2 10.21 5.48
0 -4 -2 0.81 6.31
0 4 -3 181.97 17.18
0 4 -3 144.64 13.20
0 4 3 136.29 12.03
0 4 -3 149.17 16.74
0 4 3 136.58 13.26
0 -4 -3 137.07 16.22
0 -4 -3 161.61 13.80
0 -4 -3 142.71 17.13
0 4 4 453.87 23.38
0 4 -4 405.65 29.09
0 4 -4 462.63 24.36
0 -4 -4 411.20 28.13
0 -4 -4 432.93 22.60
0 -4 -4 438.64 30.74
0 4 5 137.17 17.30
0 4 -5 83.81 19.29
0 4 -5 120.46 16.97
0 -4 -5 111.24 21.03
0 -4 -5 117.53 19.28
0 4 -6 79.24 19.12
0 4 6 82.96 16.96
0 4 -6 84.37 21.22
0 -4 6 53.74 19.67
0 -4 -6 66.05 18.75
0 -4 -6 74.40 19.82
0 4 -7 116.31 27.02
0 4 7 146.67 29.18
0 4 -7 143.05 22.26
0 -4 7 142.95 27.15
0 -4 -7 132.97 26.33
0 -4 -7 126.59 23.62
0 4 -8 -16.58 12.24
0 4 8 9.34 16.12
0 4 -8 20.20 18.91
0 -4 -8 7.47 14.33
0 -4 8 19.34 18.58
0 5 0 2.14 5.40
0 5 0 0.44 3.64
0 5 0 1.19 4.48
0 5 0 0.55 4.10
0 -5 0 1.47 4.82
0 -5 0 2.33 3.81
0 -5 0 1.36 3.46
0 -5 0 -2.72 5.38
0 5 -1 509.16 19.72
0 5 1 528.10 23.11
0 5 -1 476.87 21.79
0 -5 1 508.27 20.39
0 -5 -1 509.37 22.90
0 -5 -1 521.94 27.41
0 5 2 456.06 22.72
0 5 -2 511.75 24.98
0 5 2 498.17 25.72
0 5 -2 477.57 23.94
0 -5 -2 468.19 24.42
0 -5 2 476.64 20.14
0 -5 -2 445.18 22.38
0 5 3 -4.80 5.29
0 5 -3 -2.78 5.51
0 5 -3 4.89 8.05
0 5 3 -1.22 7.08
0 5 -3 7.32 8.56
0 5 3 2.42 4.34
0 -5 -3 -1.58 6.79
0 -5 -3 4.76 8.50
0 -5 -3 0.01 6.72
0 5 -4 100.21 17.13
0 5 4 109.74 12.39
0 5 -4 112.87 17.69
0 5 -4 117.29 14.23
0 -5 -4 64.33 15.34
0 -5 -4 117.64 14.48
0 -5 -4 123.22 18.05
0 5 -5 -9.19 8.94
0 5 5 4.14 10.42
0 5 -5 21.34 13.88
0 -5 -5 1.37 9.27
0 -5 -5 -8.58 10.83
0 -5 -5 -9.78 10.88
0 5 -6 195.49 22.31
0 5 6 192.65 21.78
0 5 -6 227.21 29.87
0 -5 -6 165.79 27.36
0 -5 -6 226.26 28.31
0 -5 6 161.75 26.30
0 5 -7 149.27 27.45
0 5 7 150.43 21.66
0 5 -7 152.71 22.40
0 -5 -7 111.23 24.14
0 -5 7 133.71 27.21
0 5 -8 87.34 27.35
0 5 -8 49.64 17.84
0 5 8 73.73 19.21
0 -5 -8 95.52 29.35
0 -5 8 67.16 23.73
0 6 0 1581.51 53.41
0 6 0 1670.79 54.40
0 6 0 1669.09 51.81
0 6 0 1745.51 53.75
0 -6 0 1709.32 53.86
0 -6 0 1399.81 55.27
0 -6 0 1543.95 51.00
0 -6 0 1665.20 54.31
0 6 -1 1496.44 52.07
0 6 1 1557.63 52.68
0 6 -1 1563.06 48.52
0 6 -1 1489.83 50.19
0 6 1 1554.32 52.71
0 6 -1 1493.95 51.32
0 -6 -1 1525.53 52.97
0 -6 1 1506.86 49.33
0 -6 -1 1476.08 51.77
0 6 2 33.92 9.22
0 6 -2 34.30 9.70
0 6 2 36.55 10.02
0 6 -2 43.90 9.01
0 -6 2 36.06 7.59
0 -6 2 15.36 6.58
0 -6 -2 36.12 8.73
0 -6 -2 29.23 9.72
0 6 3 292.15 19.58
0 6 -3 298.06 22.58
0 6 -3 282.76 21.91
0 6 3 305.25 14.33
0 6 -3 261.77 16.94
0 -6 -3 260.33 18.72
0 -6 -3 322.73 23.46
0 6 4 64.62 10.48
0 6 -4 59.30 14.33
0 6 -4 89.65 12.57
0 6 -4 66.49 15.67
0 -6 -4 47.35 17.18
0 -6 -4 70.05 15.39
0 6 5 -7.04 9.64
0 6 -5 13.45 9.77
0 6 -5 1.72 13.20
0 -6 -5 -0.72 11.58
0 -6 -5 17.53 10.31
0 -6 -5 -6.94 12.61
0 6 6 555.89 31.10
0 6 -6 567.88 40.21
0 6 -6 543.97 32.48
0 -6 -6 521.25 38.02
0 -6 6 462.99 39.12
0 6 -7 27.48 13.38
0 6 -7 15.23 17.56
0 6 7 21.08 14.12
0 -6 7 15.06 17.91
0 -6 -7 -0.57 14.05
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0 6 8 140.14 21.10
0 6 -8 220.82 26.86
0 6 -8 85.35 26.73
0 -6 8 103.61 40.25
0 -6 -8 152.44 28.26
0 7 0 -4.02 7.10
0 7 0 11.27 9.38
0 7 0 6.31 6.10
0 -7 0 2.39 8.17
0 -7 0 7.13 9.12
0 -7 0 -0.18 5.24
0 7 1 -0.99 3.65
0 7 -1 1.70 6.37
0 7 -1 4.12 7.17
0 7 1 4.35 7.74
0 7 1 8.66 7.79
0 7 -1 3.10 7.29
0 7 -1 0.84 7.02
0 -7 -1 -7.87 7.09
0 -7 1 4.39 8.24
0 -7 -1 8.43 9.31
0 -7 -1 2.32 3.47
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0 7 -2 170.51 16.07
0 7 2 170.90 16.37
0 7 -2 178.51 16.93
0 -7 2 212.87 14.24
0 -7 -2 205.48 18.55
0 -7 2 178.76 13.39
0 7 -3 595.53 31.86
0 7 3 562.42 32.65
0 7 3 512.37 27.81
0 7 -3 539.47 30.30
0 -7 -3 551.94 31.35
0 -7 -3 544.39 27.37
0 7 -4 25.30 12.51
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0 7 -4 38.24 15.09
0 7 -4 23.99 8.91
0 -7 -4 30.58 12.78
0 -7 -4 29.12 10.67
0 7 -5 206.96 19.79
0 7 5 182.22 17.59
0 7 -5 201.25 25.94
0 -7 -5 181.60 25.07
0 -7 -5 222.29 21.11
0 7 6 4.85 10.55
0 7 -6 28.52 17.22
0 7 -6 19.28 11.01
0 -7 -6 19.36 14.44
0 -7 -6 16.13 11.41
0 -7 6 -8.14 13.75
0 7 7 13.44 14.71
0 7 -7 -2.73 10.45
0 7 7 -11.78 11.36
0 7 -7 19.83 16.93
0 -7 7 -2.79 14.56
0 -7 -7 25.80 15.51
0 7 8 -1.91 15.27
0 7 -8 31.98 20.42
0 7 8 -12.81 16.09
0 7 -8 20.36 12.30
0 -7 8 6.33 19.46
0 -7 -8 10.43 15.91
0 8 0 31.47 9.15
0 8 0 34.40 7.91
0 8 0 32.73 10.64
0 -8 0 33.19 10.91
0 8 1 587.89 28.03
0 8 -1 563.35 26.34
0 8 1 579.94 28.05
0 8 1 578.30 20.91
0 8 -1 586.95 27.27
0 8 -1 574.06 26.35
0 -8 -1 560.03 27.09
0 -8 -1 546.56 20.10
0 -8 -1 560.41 28.50
0 -8 1 550.96 25.86
0 8 2 1111.31 44.21
0 8 -2 1090.69 45.00
0 8 2 1111.46 45.59
0 8 -2 1087.72 43.31
0 -8 2 1157.07 40.90
0 -8 2 1069.59 42.52
0 -8 -2 1142.92 45.46
0 8 3 1305.72 53.69
0 8 -3 1307.81 53.81
0 8 3 1342.83 55.74
0 8 -3 1411.19 55.67
0 -8 -3 1389.11 55.36
0 -8 3 1333.91 47.08
0 -8 -3 1301.37 50.76
0 8 4 463.04 28.87
0 8 4 478.77 34.25
0 8 -4 534.22 32.84
0 8 -4 604.99 47.21
0 -8 -4 530.22 29.12
0 8 5 161.86 24.91
0 8 5 159.41 15.70
0 8 -5 168.91 24.48
0 -8 -5 149.62 23.08
0 -8 -5 159.54 20.27
0 8 -6 46.10 13.09
0 8 6 92.99 13.55
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10 -3 -1 314.54 39.15
-10 -3 1 281.85 35.10
-10 -3 1 297.08 28.14
10 -3 -1 300.39 35.12
-10 3 0 44.03 17.91
10 3 0 28.88 16.76
10 3 0 -16.73 13.88
-10 3 0 6.66 16.13
-10 -3 0 27.19 14.78
10 -3 0 -2.91 18.05
10 -3 0 9.34 16.19
-10 -3 0 -26.11 16.68
-10 3 -1 14.12 18.00
10 3 1 -14.61 13.58
10 3 1 -10.89 19.32
-10 -3 -1 -26.75 16.46
10 -3 1 -19.28 12.91
10 -3 1 51.64 22.29
-10 -3 -1 -6.53 14.44
-10 3 -2 16.36 19.94
10 3 2 8.03 17.55
-10 -3 -2 -20.98 14.31
-10 -3 -2 -0.67 17.75
10 -3 2 -14.50 14.58
-10 4 8 34.66 20.07
10 4 -8 23.08 22.78
10 4 -8 20.48 16.18
10 -4 -8 -5.86 14.74
10 -4 -8 35.66 21.94
10 -4 -8 3.89 20.08
-10 -4 8 35.74 28.50
10 4 -7 61.84 23.45
-10 4 7 23.22 18.29
10 4 -7 24.83 16.21
-10 -4 7 37.49 22.89
10 -4 -7 -1.77 14.73
10 -4 -7 22.11 19.82
10 4 -6 73.33 21.96
-10 4 6 69.80 20.42
10 4 -6 111.98 28.18
-10 -4 6 55.28 22.49
10 -4 -6 31.94 21.79
10 -4 -6 98.55 26.24
-10 4 5 38.05 17.50
10 4 -5 28.01 20.73
10 4 -5 40.06 20.97
-10 4 5 30.72 27.87
10 -4 -5 37.81 18.84
-10 -4 5 -6.46 17.78
10 -4 -5 41.51 20.84
-10 4 4 41.82 19.85
10 4 -4 62.91 21.96
10 4 -4 22.91 17.11
-10 4 4 60.36 17.43
10 -4 -4 50.66 21.09
10 -4 -4 22.42 20.05
-10 -4 4 57.40 27.32
-10 4 3 -7.14 13.83
-10 4 3 14.16 17.67
10 4 -3 24.31 16.53
10 4 -3 9.23 17.22
-10 -4 3 33.05 19.37
-10 -4 3 10.76 7.78
10 -4 -3 41.60 20.39
-10 4 2 190.06 26.78
-10 4 2 175.17 27.20
10 4 -2 124.83 25.99
10 4 -2 202.55 35.11
-10 -4 2 229.01 21.42
10 -4 -2 151.84 32.40
10 -4 -2 169.24 29.85
-10 -4 2 180.43 29.88
-10 4 1 -6.84 12.76
-10 4 1 15.84 15.09
10 4 -1 17.36 21.01
10 4 -1 5.23 13.77
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-10 -4 1 13.95 19.78
10 -4 -1 10.46 14.73
10 -4 -1 -1.58 14.88
10 4 0 0.79 18.61
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10 4 0 -3.08 13.16
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10 -4 0 -7.73 17.23
10 -4 0 17.06 16.33
-10 -4 0 1.49 18.61
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10 4 1 64.86 21.47
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10 -4 1 36.42 18.98
10 -4 1 50.76 21.67
-10 -4 -1 52.47 22.89
10 4 2 -8.50 16.38
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-10 -4 -2 14.78 17.40
10 -4 2 22.80 19.08
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10 5 -8 17.22 22.88
10 -5 -8 7.14 17.02
10 -5 -8 15.53 19.20
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-10 5 7 -12.48 16.91
10 5 -7 -2.38 14.10
10 5 -7 -2.15 19.67
-10 -5 7 -3.97 20.84
10 -5 -7 -24.88 14.16
10 5 -6 29.88 19.55
10 5 -6 47.46 22.32
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-10 -5 6 5.88 18.39
10 -5 -6 37.09 21.99
10 -5 -6 27.69 19.26
-10 5 5 228.02 48.57
10 5 -5 128.66 28.81
10 5 -5 211.02 34.10
-10 5 5 160.10 25.21
10 -5 -5 181.69 33.09
10 -5 -5 223.57 34.11
-10 -5 5 186.61 31.66
10 5 -4 45.24 20.52
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10 5 -4 64.65 22.52
10 -5 -4 63.67 22.14
-10 -5 4 55.19 31.25
10 -5 -4 9.20 19.48
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10 5 -3 39.88 20.85
-10 5 3 76.42 19.57
10 5 -3 78.10 23.01
10 -5 -3 56.56 24.17
-10 -5 3 40.64 20.82
-10 5 2 12.80 15.79
10 5 -2 47.98 19.50
-10 5 2 -12.43 13.86
10 5 -2 23.13 15.26
-10 -5 2 20.96 21.09
-10 -5 2 15.49 9.72
10 -5 -2 -1.47 14.27
10 -5 -2 6.80 17.48
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10 5 -1 1.99 15.69
10 5 -1 -8.71 13.53
-10 -5 1 25.23 11.58
-10 -5 1 12.65 19.82
10 -5 -1 -0.05 15.76
10 -5 -1 9.76 16.36
10 5 0 9.25 19.88
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10 5 0 23.61 16.46
-10 -5 0 23.34 13.20
10 -5 0 -13.96 14.29
-10 -5 0 36.52 22.12
10 -5 0 -19.97 11.70
10 5 1 11.81 19.36
-10 5 -1 -15.57 15.90
10 5 1 1.94 15.33
10 -5 1 6.26 16.14
-10 -5 -1 12.40 21.50
-10 -5 -1 -13.02 11.62
10 -5 1 -14.95 16.93
-10 5 -2 157.52 33.80
10 5 2 146.46 31.51
10 -5 2 163.06 31.69
-10 -5 -2 108.63 27.44
-10 -5 -2 112.41 25.14
10 6 -8 1.76 12.85
-10 6 8 -7.32 17.59
10 6 -8 -12.58 18.40
10 -6 -8 8.10 22.76
-10 -6 8 27.25 24.79
10 -6 -8 9.98 16.22
10 -6 -8 24.78 19.76
-10 6 7 2.24 17.06
10 6 -7 -2.41 15.80
10 6 -7 1.24 17.22
10 -6 -7 38.42 22.19
10 -6 -7 -14.63 19.92
-10 -6 7 37.76 23.46
10 -6 -7 10.72 16.64
10 6 -6 -2.42 17.59
10 6 -6 1.78 15.24
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10 -6 -6 17.95 18.96
-10 -6 6 51.63 24.50
10 -6 -6 17.71 18.74
-10 6 5 -12.05 14.47
10 6 -5 43.91 18.54
10 6 -5 3.42 17.04
-10 -6 5 30.43 20.20
10 -6 -5 11.21 17.45
10 -6 -5 -8.49 14.55
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10 6 -4 31.91 20.53
-10 6 4 39.69 19.42
10 6 -4 -19.66 12.47
10 -6 -4 19.77 17.39
-10 -6 4 53.14 21.53
10 -6 -4 23.31 19.20
10 6 -3 130.10 29.08
-10 6 3 59.92 20.02
-10 6 3 90.54 22.72
10 6 -3 104.33 23.30
-10 -6 3 76.41 24.58
10 -6 -3 138.01 32.17
10 6 -2 152.95 27.74
10 6 -2 278.84 41.45
-10 6 2 249.67 30.88
-10 6 2 262.50 31.79
-10 -6 2 194.21 17.98
10 -6 -2 216.16 33.47
10 -6 -2 230.66 32.79
-10 -6 2 200.84 32.39
-10 6 1 51.04 21.37
10 6 -1 42.86 18.71
-10 6 1 64.54 18.62
10 6 -1 18.16 19.45
10 -6 -1 65.59 20.36
-10 -6 1 21.04 12.58
-10 -6 1 41.83 22.73
10 -6 -1 33.54 19.11
10 6 0 3.45 14.21
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10 6 0 -5.36 19.09
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10 -6 0 -11.95 13.76
10 -6 0 26.04 17.67
-10 6 -1 9.14 19.68
10 6 1 46.20 20.34
10 6 1 13.53 20.30
10 -6 1 21.92 20.65
-10 -6 -1 21.51 16.43
-10 -6 -1 16.54 21.88
10 -6 1 21.01 18.76
10 6 2 90.17 26.10
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10 -6 2 65.40 27.07
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10 7 -8 4.12 20.96
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10 -7 -8 42.36 43.11
10 -7 -8 42.24 26.68
10 7 -7 21.45 16.53
10 7 -7 19.14 19.82
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10 -7 -7 -3.66 14.70
10 -7 -7 11.07 18.19
10 -7 -7 27.69 22.40
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10 -7 -6 -1.56 16.23
10 -7 -6 -22.42 12.78
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10 7 -5 -26.50 12.16
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10 -7 -5 -3.25 16.60
10 -7 -5 16.87 17.11
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10 7 -4 11.10 16.03
10 -7 -4 -3.01 16.39
10 -7 -4 -4.71 13.67
-10 -7 4 6.85 17.79
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10 -7 -3 1.90 16.63
10 7 -2 21.40 16.34
10 7 -2 70.86 21.51
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-10 -7 2 38.75 9.53
10 -7 -2 -17.04 14.94
10 -7 -2 42.57 22.05
10 7 -1 77.27 25.03
10 7 -1 64.99 22.59
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10 -7 -1 126.92 29.74
-10 -7 1 66.07 26.75
10 -7 -1 63.84 21.78
10 7 0 45.29 22.31
10 7 0 37.11 17.01
10 -7 0 58.02 23.01
-10 -7 0 50.89 15.44
10 -7 0 100.78 26.27
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10 7 1 -9.89 12.61
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10 7 1 13.02 18.10
10 -7 1 -11.95 16.96
-10 -7 -1 -13.45 10.69
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10 -7 1 28.60 19.44
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-10 -7 -2 18.08 16.83
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10 8 -7 -19.29 18.52
10 8 -7 18.05 16.39
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10 -8 -7 0.62 21.35
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10 -8 -7 41.36 22.93
10 -8 -7 34.67 21.36
10 8 -6 21.60 18.29
10 8 -6 2.04 17.27
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10 -8 -6 46.82 18.84
10 -8 -6 20.17 16.69
10 -8 -6 19.26 19.43
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10 -8 -5 30.11 18.57
-10 -8 5 42.23 22.62
10 -8 -5 28.53 19.35
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10 8 -4 -12.75 15.42
-10 -8 4 18.13 20.30
10 -8 -4 26.10 18.90
10 -8 -4 4.21 16.55
10 8 -3 88.81 22.76
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10 8 -3 104.90 29.54
-10 8 3 109.74 22.77
10 -8 -3 98.94 27.10
-10 -8 3 102.31 31.61
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10 8 -2 -6.11 13.40
10 8 -2 64.77 25.93
10 -8 -2 27.31 20.11
-10 -8 2 7.98 20.48
-10 -8 2 27.24 8.73
10 -8 -2 55.55 20.89
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10 8 -1 22.97 16.86
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10 -8 -1 25.83 18.91
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10 -8 -1 23.93 16.53
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10 8 0 12.61 18.79
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10 -8 0 -0.69 15.75
10 -8 0 21.56 19.29
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10 8 1 7.84 15.14
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10 -8 1 -20.38 14.62
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10 9 -7 90.74 22.75
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10 -9 -7 44.23 20.99
10 -9 -7 68.29 27.03
10 -9 -7 82.20 23.21
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10 9 -6 -16.41 14.92
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10 -9 -6 -27.12 12.22
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10 -9 -5 14.88 17.24
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10 -9 -5 5.85 17.25
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10 9 -4 154.68 30.01
10 9 -4 174.55 32.12
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10 -9 -4 187.64 30.94
10 -9 -4 225.20 35.78
-10 -9 4 144.45 31.33
-10 9 3 179.79 27.41
10 9 -3 187.35 33.58
-10 9 3 262.41 34.62
10 9 -3 198.84 33.19
10 -9 -3 177.51 37.30
-10 -9 3 192.42 33.48
10 -9 -3 156.42 30.96
10 9 -2 2.57 15.00
-10 9 2 24.44 15.85
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10 9 -2 25.62 18.99
10 -9 -2 9.58 17.43
10 -9 -2 -19.86 11.71
-10 9 1 283.59 31.87
10 9 -1 341.56 47.40
-10 9 1 446.48 44.54
10 9 -1 359.16 37.75
10 -9 -1 340.11 40.61
-10 -9 1 329.77 24.69
-10 -9 1 379.73 51.72
10 -9 -1 266.37 38.57
10 9 0 58.63 24.35
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10 9 0 37.30 20.38
10 -9 0 23.39 21.03
10 -9 0 83.84 25.05
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10 9 1 43.98 23.65
10 9 1 30.91 18.22
10 -9 1 17.12 18.35
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10 -9 1 32.37 20.45
-10 -9 -1 33.77 31.46
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10 9 2 60.40 22.24
10 -9 2 81.38 27.48
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10 10 -7 5.29 15.45
10 10 -7 62.33 26.57
-10 -10 7 -15.02 22.41
10 -10 -7 25.01 23.70
10 -10 -7 14.20 18.60
10 -10 -7 -12.84 13.79
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10 10 -6 45.68 23.61
10 -10 -6 77.42 24.73
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10 -10 -6 121.95 29.56
10 -10 -6 37.80 18.61
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10 10 -5 63.77 24.68
10 -10 -5 3.36 17.20
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10 -10 -5 67.56 21.53
10 10 -4 0.44 17.15
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10 10 -4 17.61 19.08
-10 -10 4 12.95 20.88
10 -10 -4 15.81 17.85
10 -10 -4 3.56 15.27
10 10 -3 46.63 23.68
-10 10 3 95.08 24.47
10 10 -3 27.61 20.46
-10 10 3 98.06 22.38
10 -10 -3 70.47 24.04
10 -10 -3 33.94 21.38
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10 10 -2 17.57 16.53
10 10 -2 63.25 25.99
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10 -10 -2 46.83 20.24
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10 10 -1 42.72 19.55
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10 -10 -1 55.46 23.50
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10 -10 0 17.14 18.30
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10 10 1 42.55 19.72
10 10 1 100.05 28.86
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10 11 -7 -9.95 13.31
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10 -11 -7 24.27 18.70
10 -11 -7 8.41 21.66
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10 -11 -6 33.26 20.87
10 -11 -6 -15.88 17.77
10 -11 -6 28.25 19.96
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10 -11 -5 60.56 24.23
10 -11 -5 21.57 19.34
-10 -11 5 49.03 24.70
10 -11 -5 43.57 20.95
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10 11 -4 45.86 20.61
10 11 -4 49.86 22.83
10 -11 -4 34.29 20.19
-10 -11 4 77.17 26.49
10 -11 -4 55.53 22.76
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-10 11 3 53.99 21.22
10 11 -3 73.29 27.34
10 11 -3 43.63 20.78
10 -11 -3 69.78 23.42
-10 -11 3 73.88 27.45
10 -11 -3 61.62 23.38
10 11 -2 30.47 17.89
-10 11 2 33.11 17.70
10 11 -2 44.92 25.48
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10 -11 -2 0.78 18.06
10 -11 -2 62.77 22.81
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10 11 -1 15.56 21.31
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-10 -11 1 14.67 24.50
10 -11 -1 13.44 17.96
10 -11 -1 5.39 18.47
10 11 0 -4.74 13.64
10 11 0 14.24 18.59
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-10 -11 0 11.68 11.52
10 -11 0 2.63 16.91
10 -11 0 -5.80 15.86
10 11 1 26.12 19.20
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10 11 1 56.97 25.56
-10 -11 -1 38.13 16.75
10 -11 1 21.99 22.70
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10 12 -7 2.96 14.44
10 12 -7 19.07 22.60
-10 12 7 -30.32 20.43
-10 -12 7 15.63 26.72
10 -12 -7 -12.41 19.93
10 -12 -7 -34.31 16.03
10 -12 -7 8.32 16.27
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10 12 -6 53.52 22.32
-10 -12 6 47.01 27.46
10 -12 -6 117.63 25.47
10 -12 -6 96.47 25.96
10 -12 -6 101.03 28.70
10 12 -5 19.58 18.47
10 12 -5 6.17 16.75
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10 -12 -5 31.79 22.37
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10 -12 -5 2.76 18.70
10 -12 -5 15.20 17.86
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10 12 -4 15.20 18.37
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10 -12 -4 82.99 24.45
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-10 12 3 75.74 24.64
10 12 -3 62.50 23.33
-10 -12 3 32.42 24.11
10 -12 -3 38.59 22.61
10 -12 -3 51.72 22.60
10 12 -2 18.27 18.32
-10 12 2 36.53 22.61
10 12 -2 7.62 17.04
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10 -12 -2 -20.27 16.20
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10 12 -1 8.66 10.15
10 12 -1 -4.13 15.29
10 -12 -1 -2.53 16.58
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10 -12 -1 -5.20 14.97
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10 12 0 31.73 19.37
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10 -12 0 1.13 17.98
10 -12 0 47.54 22.46
10 12 1 -21.48 21.32
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10 12 1 28.50 18.28
10 -12 1 -16.82 16.89
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10 13 -7 17.83 22.07
10 -13 -7 18.97 16.35
10 -13 -7 26.70 19.77
-10 -13 7 57.87 30.51
10 -13 -7 43.27 25.79
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10 13 -6 30.55 19.09
10 -13 -6 29.70 20.82
10 -13 -6 53.91 24.20
10 -13 -6 54.22 22.35
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10 13 -5 7.23 18.48
10 -13 -5 -0.18 17.44
10 -13 -5 3.18 19.33
-10 -13 5 -12.10 19.95
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10 -13 -3 -19.46 15.31
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10 -13 -2 72.38 22.81
10 -13 -2 14.06 19.88
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10 -13 -1 30.21 21.89
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10 -17 -4 92.83 25.85
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11 -1 -6 27.10 21.93
11 -1 -6 43.03 25.41
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11 -1 -5 212.57 35.24
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11 -1 -3 24.38 21.31
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11 -1 -1 9.19 15.77
-11 -1 1 21.31 15.43
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11 -1 0 49.57 22.78
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11 -2 -7 19.84 23.86
11 -2 -7 55.81 25.36
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11 -2 -6 15.25 19.90
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11 -2 -4 84.55 27.99
11 -2 -4 90.03 25.73
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11 2 -3 5.32 16.28
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11 -2 -3 10.10 19.04
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11 -2 0 92.36 28.86
11 -2 0 70.15 24.78
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-12 -4 2 12.71 13.26
-12 -4 2 20.59 22.87
-12 4 1 27.15 19.76
12 4 -1 54.07 22.37
12 4 -1 34.16 29.48
12 -4 -1 56.28 26.56
-12 -4 1 42.52 26.70
12 -4 -1 28.84 21.80
-12 5 5 23.39 21.88
12 5 -5 -0.02 19.88
12 5 -5 6.87 19.65
-12 5 5 -28.51 13.84
12 -5 -5 0.97 20.91
-12 -5 5 -2.67 23.30
12 -5 -5 -2.73 22.03
-12 5 4 36.97 22.89
-12 5 4 2.39 15.85
12 5 -4 51.64 26.41
12 5 -4 11.12 25.92
12 -5 -4 50.84 25.18
12 -5 -4 -2.95 21.40
-12 -5 4 49.40 28.05
-12 5 3 205.36 44.05
12 5 -3 291.07 47.65
-12 5 3 278.28 34.82
12 5 -3 307.54 46.82
12 -5 -3 243.91 43.28
12 -5 -3 221.97 38.68
-12 -5 3 212.49 39.26
12 5 -2 19.82 20.09
12 5 -2 57.58 27.87
-12 5 2 -11.10 18.91
-12 5 2 45.42 20.67
-12 -5 2 43.43 20.07
12 -5 -2 20.76 19.93
12 -5 -2 18.58 22.68
-12 -5 2 -12.05 22.26
12 6 -5 7.56 22.33
-12 6 5 17.97 23.41
-12 6 5 21.82 16.27
12 6 -5 -11.07 19.02
12 -6 -5 -8.40 18.16
-12 -6 5 -0.66 23.22
12 -6 -5 2.74 19.08
12 6 -4 20.07 25.10
12 6 -4 -27.76 17.72
-12 6 4 18.93 20.87
-12 6 4 4.03 17.34
12 -6 -4 52.33 27.07
-12 -6 4 27.24 24.20
12 -6 -4 16.24 22.23
12 6 -3 69.15 31.97
12 6 -3 43.31 25.20
-12 6 3 3.29 15.93
-12 -6 3 33.02 24.97
12 -6 -3 14.57 22.32
12 -6 -3 -9.44 17.27
12 6 -2 -17.08 22.75
-12 6 2 12.80 19.13
12 6 -2 24.32 19.34
-12 6 2 12.57 29.40
12 -6 -2 16.95 23.98
-12 -6 2 26.67 26.18
12 -6 -2 -16.97 17.43
-12 7 5 -7.63 15.17
12 7 -5 4.50 18.68
12 7 -5 -11.73 18.48
-12 7 5 -2.26 22.04
12 -7 -5 31.10 23.58
12 -7 -5 -20.38 16.52
-12 -7 5 11.35 23.24
12 7 -4 72.40 29.54
-12 7 4 77.70 22.26
12 7 -4 110.21 34.85
-12 7 4 56.14 25.27
12 -7 -4 76.00 28.45
12 -7 -4 46.65 24.19
-12 -7 4 36.29 26.21
-12 7 3 13.35 22.87
-12 7 3 81.09 24.14
12 7 -3 -16.98 23.26
12 7 -3 36.06 22.48
-12 -7 3 90.27 29.91
12 -7 -3 50.70 26.19
12 -7 -3 59.37 25.50
-12 7 2 57.03 21.61
12 7 -2 62.22 30.89
-12 7 2 58.90 23.00
12 7 -2 39.33 21.55
-12 -7 2 63.54 27.59
12 -7 -2 54.56 26.10
12 8 -5 -1.48 20.49
-12 8 5 -7.20 16.98
12 8 -5 16.84 26.85
-12 8 5 34.02 23.99
12 -8 -5 15.33 25.17
12 -8 -5 6.34 22.90
-12 -8 5 -4.56 25.03
-12 8 4 -17.55 15.41
-12 8 4 15.31 19.83
12 8 -4 10.22 18.93
12 8 -4 8.89 24.31
12 -8 -4 58.40 26.52
-12 -8 4 17.94 25.83
12 -8 -4 22.85 22.52
12 8 -3 -15.62 18.62
-12 8 3 -36.06 18.11
12 8 -3 -0.74 19.00
12 -8 -3 -3.21 20.59
-12 -8 3 1.37 23.20
12 -8 -3 -7.31 18.45
12 8 -2 -4.16 24.79
12 8 -2 -9.84 17.02
-12 8 2 -2.07 16.82
-12 8 2 -14.96 17.49
-12 -8 2 1.22 24.55
12 -8 -2 -4.40 19.25
12 9 -4 29.30 26.92
-12 9 4 23.87 19.71
12 9 -4 45.72 24.98
-12 -9 4 79.84 31.50
12 -9 -4 41.80 27.11
12 -9 -4 25.99 25.16
-12 9 3 24.33 20.57
12 9 -3 43.25 26.96
12 9 -3 -11.60 19.37
-12 9 3 7.29 18.60
12 -9 -3 -33.80 17.85
12 -9 -3 1.03 21.20
-12 -9 3 13.03 25.87
-12 10 4 -1.17 17.69
12 10 -4 1.35 21.10
12 -10 -4 10.98 22.15
-12 -10 4 -5.09 22.32
12 10 -3 -15.11 18.89
12 10 -3 -3.39 24.22
-12 10 3 20.91 21.88
-12 10 3 34.74 22.66
12 -10 -3 2.43 20.15
12 -10 -3 18.95 22.81
-12 -10 3 -25.13 21.53
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 8068
_shelx_res_file
;
TITL T262 in P2(1)/c
CELL 0.71073 9.6620 27.0098 7.4782 90.0000 111.5710 90.0000
ZERR 4.000 0.0010 0.0029 0.0008 0.0000 0.0024 0.0000
LATT 1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C H CL N O
UNIT 80 60 8 12 8
TEMP -173.0
SIZE 0.020 0.210 0.240
L.S. 12
BOND $H
ACTA
CONF
HTAB O2 O1
EQIV $1 -x+1, -y+1, -z+2
HTAB N3 N2_$1
WGHT 0.038700 2.015700
EXTI 0.002369
FVAR 0.47041
CL1 3 0.860899 0.514156 0.606566 11.00000 0.02233 0.02429 =
0.02907 0.00248 0.00826 -0.00125
CL2 3 0.731278 0.324592 0.757876 11.00000 0.02365 0.02583 =
0.02603 0.00490 0.00562 -0.00062
O1 5 0.393625 0.323199 0.291008 11.00000 0.02705 0.03419 =
0.02403 -0.01237 0.01081 -0.00852
O2 5 0.566822 0.344717 0.121015 11.00000 0.02958 0.03945 =
0.01710 -0.00716 0.00913 -0.00426
H2 2 0.502256 0.329550 0.154608 11.00000 -1.50000
N1 4 0.383222 0.368872 0.538926 11.00000 0.01687 0.02434 =
0.01612 -0.00347 0.00631 -0.00283
N2 4 0.602793 0.515697 0.881940 11.00000 0.02128 0.02095 =
0.02004 -0.00299 0.00576 -0.00263
N3 4 0.346782 0.418289 0.771906 11.00000 0.01992 0.02698 =
0.01964 -0.00813 0.00949 -0.00705
H3A 2 0.376069 0.441064 0.857438 11.00000 -1.20000
H3B 2 0.274580 0.397595 0.763394 11.00000 -1.20000
C1 1 0.619295 0.380866 0.251604 11.00000 0.02096 0.02857 =
0.01352 -0.00116 0.00218 0.00384
C2 1 0.448399 0.358143 0.404772 11.00000 0.02002 0.02748 =
0.01598 -0.00234 0.00530 0.00092
C3 1 0.570046 0.387925 0.399363 11.00000 0.01743 0.02254 =
0.01525 -0.00008 0.00380 -0.00025
C4 1 0.639263 0.428410 0.545441 11.00000 0.01566 0.02285 =
0.01656 -0.00202 0.00548 0.00143
AFIX 13
H4 2 0.640180 0.459209 0.471672 11.00000 -1.20000
AFIX 0
C5 1 0.543798 0.439027 0.663317 11.00000 0.01719 0.02066 =
0.01391 -0.00136 0.00368 0.00054
C6 1 0.428812 0.409754 0.662151 11.00000 0.01624 0.02371 =
0.01350 -0.00025 0.00124 0.00356
C7 1 0.263593 0.337536 0.545708 11.00000 0.01747 0.01850 =
0.01843 -0.00481 0.00622 -0.00370
C8 1 0.295414 0.298735 0.675700 11.00000 0.02005 0.02637 =
0.01743 -0.00029 0.00264 0.00155
AFIX 43
H8 2 0.395389 0.292251 0.757250 11.00000 -1.20000
AFIX 0
C9 1 0.180794 0.269305 0.686597 11.00000 0.02748 0.02187 =
0.02542 0.00494 0.01055 0.00304
AFIX 43
H9 2 0.201806 0.242810 0.776223 11.00000 -1.20000
AFIX 0
C10 1 0.035454 0.278929 0.565547 11.00000 0.02281 0.02452 =
0.03103 -0.00423 0.01242 -0.00275
AFIX 43
H10 2 -0.043139 0.258798 0.572193 11.00000 -1.20000
AFIX 0
C11 1 0.003893 0.317616 0.435104 11.00000 0.01765 0.02590 =
0.02226 0.00126 0.00242 0.00188
AFIX 43
H11 2 -0.095949 0.323890 0.352554 11.00000 -1.20000
AFIX 0
C12 1 0.118151 0.347197 0.425063 11.00000 0.02297 0.02235 =
0.01775 0.00012 0.00443 0.00313
AFIX 43
H12 2 0.096972 0.373877 0.336230 11.00000 -1.20000
AFIX 0
C13 1 0.733853 0.412700 0.217471 11.00000 0.02640 0.03333 =
0.02064 0.00413 0.01069 0.00369
AFIX 137
H13A 2 0.758822 0.398793 0.112070 11.00000 -1.50000
H13B 2 0.823509 0.413919 0.334554 11.00000 -1.50000
H13C 2 0.694282 0.446247 0.183426 11.00000 -1.50000
AFIX 0
C14 1 0.800346 0.419039 0.682898 11.00000 0.01517 0.02414 =
0.01257 -0.00113 0.00696 0.00246
C15 1 0.906977 0.457170 0.725447 11.00000 0.02005 0.02545 =
0.01787 0.00244 0.00881 0.00398
C16 1 1.050180 0.452699 0.859075 11.00000 0.01849 0.03152 =
0.02221 -0.00346 0.00891 -0.00199
AFIX 43
H16 2 1.117667 0.479722 0.885089 11.00000 -1.20000
AFIX 0
C17 1 1.093437 0.407852 0.954630 11.00000 0.01615 0.04223 =
0.01730 -0.00104 0.00628 0.00268
AFIX 43
H17 2 1.191456 0.404136 1.046881 11.00000 -1.20000
AFIX 0
C18 1 0.994916 0.368646 0.916409 11.00000 0.02186 0.03071 =
0.01962 0.00466 0.00872 0.00475
AFIX 43
H18 2 1.025457 0.337752 0.979295 11.00000 -1.20000
AFIX 0
C19 1 0.850992 0.374914 0.785240 11.00000 0.01737 0.02661 =
0.01495 -0.00224 0.00664 -0.00094
C20 1 0.577287 0.481443 0.784111 11.00000 0.01102 0.02697 =
0.01928 0.00616 0.00584 0.00445
HKLF 4
REM T262 in P2(1)/c
REM R1 = 0.0533 for 2631 Fo > 4sig(Fo) and 0.1039 for all 4180 data
REM 255 parameters refined using 0 restraints
END
WGHT 0.0387 2.0157
REM Highest difference peak 0.495, deepest hole -0.366, 1-sigma level 0.079
Q1 1 0.7399 0.3582 0.7692 11.00000 0.05 0.50
Q2 1 0.7385 0.2912 0.7535 11.00000 0.05 0.46
Q3 1 0.8511 0.3259 0.8179 11.00000 0.05 0.35
Q4 1 0.7042 0.4175 0.6273 11.00000 0.05 0.35
Q5 1 1.1587 0.3398 0.8923 11.00000 0.05 0.33
Q6 1 0.9628 0.5190 0.6627 11.00000 0.05 0.32
Q7 1 0.8562 0.5471 0.5974 11.00000 0.05 0.32
Q8 1 0.9246 0.3767 0.8568 11.00000 0.05 0.32
Q9 1 0.8591 0.2874 0.8080 11.00000 0.05 0.31
Q10 1 0.5680 0.3616 0.4023 11.00000 0.05 0.30
Q11 1 0.1866 0.2209 0.6904 11.00000 0.05 0.29
Q12 1 0.4655 0.3628 0.5817 11.00000 0.05 0.29
Q13 1 0.9827 0.5432 0.6349 11.00000 0.05 0.29
Q14 1 0.2025 0.2732 0.9831 11.00000 0.05 0.28
Q15 1 0.4915 0.4706 0.4838 11.00000 0.05 0.28
Q16 1 0.5404 0.4697 0.6650 11.00000 0.05 0.28
Q17 1 0.2051 0.3418 0.4499 11.00000 0.05 0.28
Q18 1 0.3963 0.3685 0.4517 11.00000 0.05 0.27
Q19 1 -0.0004 0.2882 0.4202 11.00000 0.05 0.27
Q20 1 0.4204 0.3849 0.6227 11.00000 0.05 0.27
;
_shelx_res_checksum 25622
_shelxl_version_number .2013
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 0.86090(9) 0.51416(3) 0.60657(12) 0.0256(2) Uani d 1 . .
Cl Cl2 0.73128(9) 0.32459(3) 0.75788(12) 0.0262(2) Uani d 1 . .
O O1 0.3936(2) 0.32320(9) 0.2910(3) 0.0280(5) Uani d 1 . .
O O2 0.5668(3) 0.34472(9) 0.1210(3) 0.0286(6) Uani d 1 . .
H H2 0.502(4) 0.3295(15) 0.155(6) 0.043 Uiso d 1 . .
N N1 0.3832(3) 0.36887(10) 0.5389(4) 0.0190(6) Uani d 1 . .
N N2 0.6028(3) 0.51570(10) 0.8819(4) 0.0213(6) Uani d 1 . .
N N3 0.3468(3) 0.41829(11) 0.7719(4) 0.0216(6) Uani d 1 . .
H H3A 0.376(4) 0.4411(13) 0.857(5) 0.026 Uiso d 1 . .
H H3B 0.275(4) 0.3976(13) 0.763(5) 0.026 Uiso d 1 . .
C C1 0.6193(3) 0.38087(12) 0.2516(4) 0.0222(7) Uani d 1 . .
C C2 0.4484(3) 0.35814(12) 0.4048(4) 0.0215(7) Uani d 1 . .
C C3 0.5700(3) 0.38792(12) 0.3994(4) 0.0190(7) Uani d 1 . .
C C4 0.6393(3) 0.42841(12) 0.5454(4) 0.0185(7) Uani d 1 . .
H H4 0.6402 0.4592 0.4717 0.022 Uiso calc 1 . .
C C5 0.5438(3) 0.43903(11) 0.6633(4) 0.0178(6) Uani d 1 . .
C C6 0.4288(3) 0.40975(12) 0.6622(4) 0.0190(6) Uani d 1 . .
C C7 0.2636(3) 0.33754(11) 0.5457(4) 0.0182(6) Uani d 1 . .
C C8 0.2954(3) 0.29874(12) 0.6757(4) 0.0225(7) Uani d 1 . .
H H8 0.3954 0.2923 0.7572 0.027 Uiso calc 1 . .
C C9 0.1808(4) 0.26931(12) 0.6866(5) 0.0247(7) Uani d 1 . .
H H9 0.2018 0.2428 0.7762 0.030 Uiso calc 1 . .
C C10 0.0355(4) 0.27893(12) 0.5655(5) 0.0254(7) Uani d 1 . .
H H10 -0.0431 0.2588 0.5722 0.030 Uiso calc 1 . .
C C11 0.0039(3) 0.31762(12) 0.4351(5) 0.0233(7) Uani d 1 . .
H H11 -0.0959 0.3239 0.3526 0.028 Uiso calc 1 . .
C C12 0.1182(3) 0.34720(12) 0.4251(4) 0.0219(7) Uani d 1 . .
H H12 0.0970 0.3739 0.3362 0.026 Uiso calc 1 . .
C C13 0.7339(4) 0.41270(13) 0.2175(5) 0.0262(7) Uani d 1 . .
H H13A 0.7588 0.3988 0.1121 0.039 Uiso calc 1 . .
H H13B 0.8235 0.4139 0.3346 0.039 Uiso calc 1 . .
H H13C 0.6943 0.4462 0.1834 0.039 Uiso calc 1 . .
C C14 0.8003(3) 0.41904(12) 0.6829(4) 0.0168(6) Uani d 1 . .
C C15 0.9070(3) 0.45717(12) 0.7254(4) 0.0206(7) Uani d 1 . .
C C16 1.0502(3) 0.45270(13) 0.8591(5) 0.0237(7) Uani d 1 . .
H H16 1.1177 0.4797 0.8851 0.028 Uiso calc 1 . .
C C17 1.0934(3) 0.40785(13) 0.9546(4) 0.0252(7) Uani d 1 . .
H H17 1.1915 0.4041 1.0469 0.030 Uiso calc 1 . .
C C18 0.9949(3) 0.36865(13) 0.9164(5) 0.0238(7) Uani d 1 . .
H H18 1.0255 0.3378 0.9793 0.029 Uiso calc 1 . .
C C19 0.8510(3) 0.37491(12) 0.7852(4) 0.0194(7) Uani d 1 . .
C C20 0.5773(3) 0.48144(12) 0.7841(4) 0.0190(7) 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
Cl1 0.0223(4) 0.0243(4) 0.0291(4) -0.0013(3) 0.0083(3) 0.0025(4)
Cl2 0.0236(4) 0.0258(4) 0.0260(4) -0.0006(3) 0.0056(3) 0.0049(4)
O1 0.0271(12) 0.0342(14) 0.0240(12) -0.0085(11) 0.0108(10) -0.0124(11)
O2 0.0296(13) 0.0394(15) 0.0171(12) -0.0043(11) 0.0091(10) -0.0072(11)
N1 0.0169(13) 0.0243(15) 0.0161(13) -0.0028(11) 0.0063(10) -0.0035(11)
N2 0.0213(14) 0.0210(14) 0.0200(14) -0.0026(11) 0.0058(11) -0.0030(12)
N3 0.0199(14) 0.0270(15) 0.0196(14) -0.0071(12) 0.0095(11) -0.0081(12)
C1 0.0210(16) 0.0286(18) 0.0135(15) 0.0038(13) 0.0022(12) -0.0012(14)
C2 0.0200(15) 0.0275(18) 0.0160(15) 0.0009(13) 0.0053(12) -0.0023(14)
C3 0.0174(15) 0.0225(17) 0.0152(15) -0.0002(12) 0.0038(12) -0.0001(13)
C4 0.0157(15) 0.0228(17) 0.0166(15) 0.0014(12) 0.0055(12) -0.0020(13)
C5 0.0172(15) 0.0207(16) 0.0139(15) 0.0005(12) 0.0037(12) -0.0014(13)
C6 0.0162(14) 0.0237(17) 0.0135(15) 0.0036(12) 0.0012(12) -0.0002(13)
C7 0.0175(15) 0.0185(16) 0.0184(15) -0.0037(12) 0.0062(12) -0.0048(13)
C8 0.0201(16) 0.0264(18) 0.0174(16) 0.0015(13) 0.0026(13) -0.0003(14)
C9 0.0275(17) 0.0219(17) 0.0254(18) 0.0030(14) 0.0106(14) 0.0049(14)
C10 0.0228(16) 0.0245(18) 0.0310(19) -0.0028(14) 0.0124(14) -0.0042(15)
C11 0.0177(15) 0.0259(18) 0.0223(17) 0.0019(13) 0.0024(13) 0.0013(14)
C12 0.0230(16) 0.0224(17) 0.0177(16) 0.0031(13) 0.0044(13) 0.0001(13)
C13 0.0264(17) 0.033(2) 0.0206(17) 0.0037(15) 0.0107(14) 0.0041(15)
C14 0.0152(14) 0.0241(16) 0.0126(14) 0.0025(12) 0.0070(11) -0.0011(12)
C15 0.0200(15) 0.0254(17) 0.0179(16) 0.0040(13) 0.0088(13) 0.0024(14)
C16 0.0185(15) 0.0315(19) 0.0222(17) -0.0020(13) 0.0089(13) -0.0035(14)
C17 0.0162(15) 0.042(2) 0.0173(16) 0.0027(14) 0.0063(13) -0.0010(15)
C18 0.0219(16) 0.0307(19) 0.0196(16) 0.0047(14) 0.0087(13) 0.0047(14)
C19 0.0174(15) 0.0266(17) 0.0150(15) -0.0009(13) 0.0066(12) -0.0022(13)
C20 0.0110(14) 0.0270(18) 0.0193(16) 0.0044(12) 0.0058(12) 0.0062(14)
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
C1 O2 H2 . . 105(3) ?
C2 N1 C6 . . 121.3(3) ?
C2 N1 C7 . . 118.7(2) ?
C6 N1 C7 . . 120.0(2) ?
C6 N3 H3A . . 118(2) ?
C6 N3 H3B . . 118(2) ?
H3A N3 H3B . . 123(3) ?
O2 C1 C3 . . 122.6(3) ?
O2 C1 C13 . . 113.5(3) ?
C3 C1 C13 . . 123.8(3) ?
O1 C2 N1 . . 117.1(3) ?
O1 C2 C3 . . 123.3(3) ?
N1 C2 C3 . . 119.6(3) ?
C1 C3 C2 . . 118.4(3) ?
C1 C3 C4 . . 119.4(3) ?
C2 C3 C4 . . 122.1(3) ?
C3 C4 C5 . . 110.7(2) ?
C3 C4 C14 . . 115.6(2) ?
C5 C4 C14 . . 108.9(2) ?
C3 C4 H4 . . 107.1 ?
C5 C4 H4 . . 107.1 ?
C14 C4 H4 . . 107.1 ?
C6 C5 C20 . . 117.8(3) ?
C6 C5 C4 . . 123.7(3) ?
C20 C5 C4 . . 118.4(3) ?
N3 C6 C5 . . 123.7(3) ?
N3 C6 N1 . . 114.8(3) ?
C5 C6 N1 . . 121.4(3) ?
C8 C7 C12 . . 120.6(3) ?
C8 C7 N1 . . 119.5(3) ?
C12 C7 N1 . . 119.9(3) ?
C7 C8 C9 . . 119.9(3) ?
C7 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
C10 C9 C8 . . 119.5(3) ?
C10 C9 H9 . . 120.3 ?
C8 C9 H9 . . 120.3 ?
C11 C10 C9 . . 120.6(3) ?
C11 C10 H10 . . 119.7 ?
C9 C10 H10 . . 119.7 ?
C10 C11 C12 . . 120.0(3) ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C11 C12 C7 . . 119.5(3) ?
C11 C12 H12 . . 120.2 ?
C7 C12 H12 . . 120.2 ?
C1 C13 H13A . . 109.5 ?
C1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C19 C14 C15 . . 114.7(3) ?
C19 C14 C4 . . 124.6(3) ?
C15 C14 C4 . . 120.5(3) ?
C16 C15 C14 . . 123.7(3) ?
C16 C15 Cl1 . . 116.4(3) ?
C14 C15 Cl1 . . 120.0(2) ?
C15 C16 C17 . . 118.7(3) ?
C15 C16 H16 . . 120.7 ?
C17 C16 H16 . . 120.7 ?
C18 C17 C16 . . 120.5(3) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C17 C18 C19 . . 119.2(3) ?
C17 C18 H18 . . 120.4 ?
C19 C18 H18 . . 120.4 ?
C18 C19 C14 . . 123.2(3) ?
C18 C19 Cl2 . . 115.9(3) ?
C14 C19 Cl2 . . 120.9(2) ?
N2 C20 C5 . . 179.2(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C15 . 1.751(3) ?
Cl2 C19 . 1.747(3) ?
O1 C2 . 1.250(4) ?
O2 C1 . 1.342(4) ?
O2 H2 . 0.86(4) ?
N1 C2 . 1.397(4) ?
N1 C6 . 1.401(4) ?
N1 C7 . 1.448(4) ?
N2 C20 . 1.149(4) ?
N3 C6 . 1.354(4) ?
N3 H3A . 0.86(4) ?
N3 H3B . 0.88(4) ?
C1 C3 . 1.368(4) ?
C1 C13 . 1.496(4) ?
C2 C3 . 1.437(4) ?
C3 C4 . 1.516(4) ?
C4 C5 . 1.519(4) ?
C4 C14 . 1.538(4) ?
C4 H4 . 1.0000 ?
C5 C6 . 1.361(4) ?
C5 C20 . 1.421(4) ?
C7 C8 . 1.385(4) ?
C7 C12 . 1.387(4) ?
C8 C9 . 1.390(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.387(4) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.385(5) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.387(4) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 C19 . 1.404(4) ?
C14 C15 . 1.408(4) ?
C15 C16 . 1.382(4) ?
C16 C17 . 1.390(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.382(5) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.386(4) ?
C18 H18 . 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
O2 H2 O1 . 0.86(4) 1.72(4) 2.514(3) 153(4) yes
N3 H3A N2 3_667 0.86(4) 2.22(4) 3.032(4) 159(3) yes
C16 H16 N2 3_767 0.95 2.62 3.308(4) 129 yes
N3 H3B Cg2 . 0.88(4) 2.88(4) 3.581(3) 138(3) yes
C9 H9 Cg2 4_555 0.95 2.70 3.564(4) 151 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 N1 C2 O1 . . . . -174.8(3) ?
C7 N1 C2 O1 . . . . 3.5(4) ?
C6 N1 C2 C3 . . . . 3.4(4) ?
C7 N1 C2 C3 . . . . -178.2(3) ?
O2 C1 C3 C2 . . . . -5.5(5) ?
C13 C1 C3 C2 . . . . 173.5(3) ?
O2 C1 C3 C4 . . . . 177.7(3) ?
C13 C1 C3 C4 . . . . -3.3(5) ?
O1 C2 C3 C1 . . . . 6.4(5) ?
N1 C2 C3 C1 . . . . -171.7(3) ?
O1 C2 C3 C4 . . . . -176.9(3) ?
N1 C2 C3 C4 . . . . 5.0(4) ?
C1 C3 C4 C5 . . . . 165.1(3) ?
C2 C3 C4 C5 . . . . -11.6(4) ?
C1 C3 C4 C14 . . . . -70.5(4) ?
C2 C3 C4 C14 . . . . 112.8(3) ?
C3 C4 C5 C6 . . . . 11.6(4) ?
C14 C4 C5 C6 . . . . -116.5(3) ?
C3 C4 C5 C20 . . . . -169.4(3) ?
C14 C4 C5 C20 . . . . 62.5(4) ?
C20 C5 C6 N3 . . . . -1.3(5) ?
C4 C5 C6 N3 . . . . 177.7(3) ?
C20 C5 C6 N1 . . . . 176.3(3) ?
C4 C5 C6 N1 . . . . -4.7(5) ?
C2 N1 C6 N3 . . . . 174.1(3) ?
C7 N1 C6 N3 . . . . -4.2(4) ?
C2 N1 C6 C5 . . . . -3.6(4) ?
C7 N1 C6 C5 . . . . 178.0(3) ?
C2 N1 C7 C8 . . . . 95.1(3) ?
C6 N1 C7 C8 . . . . -86.5(4) ?
C2 N1 C7 C12 . . . . -86.2(4) ?
C6 N1 C7 C12 . . . . 92.2(3) ?
C12 C7 C8 C9 . . . . -0.4(5) ?
N1 C7 C8 C9 . . . . 178.3(3) ?
C7 C8 C9 C10 . . . . 0.5(5) ?
C8 C9 C10 C11 . . . . -0.3(5) ?
C9 C10 C11 C12 . . . . -0.1(5) ?
C10 C11 C12 C7 . . . . 0.3(5) ?
C8 C7 C12 C11 . . . . 0.0(5) ?
N1 C7 C12 C11 . . . . -178.7(3) ?
C3 C4 C14 C19 . . . . -48.4(4) ?
C5 C4 C14 C19 . . . . 76.9(4) ?
C3 C4 C14 C15 . . . . 136.5(3) ?
C5 C4 C14 C15 . . . . -98.2(3) ?
C19 C14 C15 C16 . . . . -1.0(4) ?
C4 C14 C15 C16 . . . . 174.6(3) ?
C19 C14 C15 Cl1 . . . . 179.1(2) ?
C4 C14 C15 Cl1 . . . . -5.3(4) ?
C14 C15 C16 C17 . . . . 1.4(5) ?
Cl1 C15 C16 C17 . . . . -178.7(2) ?
C15 C16 C17 C18 . . . . 0.0(5) ?
C16 C17 C18 C19 . . . . -1.7(5) ?
C17 C18 C19 C14 . . . . 2.2(5) ?
C17 C18 C19 Cl2 . . . . -176.1(2) ?
C15 C14 C19 C18 . . . . -0.8(4) ?
C4 C14 C19 C18 . . . . -176.2(3) ?
C15 C14 C19 Cl2 . . . . 177.3(2) ?
C4 C14 C19 Cl2 . . . . 1.9(4) ?
_cod_database_fobs_code 2243898