#------------------------------------------------------------------------------
#$Date: 2025-05-03 21:21:32 +0200 (Sat, 03 May 2025) $
#$Revision: 299526 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023448.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_2023448
loop_
_publ_author_name
'Shikhaliyev, Namiq Q.'
'Babazade, Aliyar A.'
'Atakishiyeva, Gulnar T.'
'Shikhaliyeva, Irada M.'
'Maharramov, Abel M.'
'Khrustalev, Victor N.'
'Atioğlu, Zeliha'
'Akkurt, Mehmet'
'Bhattarai, Ajaya'
_publ_section_title
;
Crystal structures and Hirshfeld surface analyses of methyl
(2Z)-(4-bromo-phen-yl)[2-(4-methyl-phen-yl)hydrazinyl-idene]acetate,
methyl
(2Z)-(4-bromophen-yl)[2-(3,5-di-methyl-phen-yl)hydrazinyl-idene]acetate,
methyl
(2Z)-[2-(4-meth-oxy-phen-yl)hydrazinyl-idene](3-nitro-phen-yl)acetate,
methyl (2E)-(4-chlorophen-yl)(2-phenyl-hydrazinyl-idene)acetate
and methyl
(2Z)-[2-(4-bromo-phen-yl)hydrazinylidene](4-chloro-phen-yl)acetate.
;
_journal_coeditor_code WM5749
_journal_issue 'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 314
_journal_page_last 323
_journal_paper_doi 10.1107/S2056989025002051
_journal_volume 81
_journal_year 2025
_chemical_absolute_configuration ad
_chemical_formula_iupac 'C15 H12 Br Cl N2 O2'
_chemical_formula_moiety 'C15 H12 Br Cl N2 O2'
_chemical_formula_sum 'C15 H12 Br Cl N2 O2'
_chemical_formula_weight 367.62
_chemical_name_systematic
;
Methyl
(Z)-2-[2-(4-bromophenyl)hydrazin-1-ylidene]-2-(4-chlorophenyl)acetate
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 29
_space_group_name_Hall 'P 2c -2ac'
_space_group_name_H-M_alt 'P c a 21'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary difmap
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2013
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.0199(16)
_cell_length_b 16.5940(19)
_cell_length_c 6.4471(9)
_cell_measurement_reflns_used 1000
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.0
_cell_measurement_theta_min 2.0
_cell_volume 1499.9(3)
_computing_cell_refinement
;
iMosflm (Battye et al., 2011)
;
_computing_data_collection
;
Marccd (Doyle, 2011)
;
_computing_data_reduction
;
iMosflm (Battye et al., 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type 'Rayonix SX165 CCD'
_diffrn_measurement_method '/f scan'
_diffrn_radiation_type synchrotron
_diffrn_radiation_wavelength 0.75270
_diffrn_reflns_av_R_equivalents 0.0393
_diffrn_reflns_av_unetI/netI 0.0324
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_number 12123
_diffrn_reflns_theta_full 26.848
_diffrn_reflns_theta_max 30.878
_diffrn_reflns_theta_min 2.014
_exptl_absorpt_coefficient_mu 3.354
_exptl_absorpt_correction_T_max 0.633
_exptl_absorpt_correction_T_min 0.514
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(Scala; Evans, 2006)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.628
_exptl_crystal_description prism
_exptl_crystal_F_000 736
_exptl_crystal_size_max 0.18
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.13
_refine_diff_density_max 1.268
_refine_diff_density_min -0.670
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack 0.167(15)
_refine_ls_extinction_coef 0.0140(10)
_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 1.089
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 196
_refine_ls_number_reflns 3908
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.089
_refine_ls_R_factor_all 0.0431
_refine_ls_R_factor_gt 0.0403
_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^)+(0.0506P)^2^+2.3974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1078
_refine_ls_wR_factor_ref 0.1104
_reflns_number_gt 3677
_reflns_number_total 3908
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5749.cif
_cod_data_source_block 5
_cod_depositor_comments
'Adding full bibliography for 2023444--2023448.cif.'
_cod_database_code 2023448
_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 0.581
_shelx_estimated_absorpt_t_max 0.668
_shelx_hkl_file
;
0 2 0 71.82 3.37
0 4 0 597.99 22.29
0 5 0 259.21 10.68
0 6 0 4368.22 156.87
0 8 0 91.67 5.85
0 9 0 9999.00 358.27
0 10 0 1478.94 54.03
0 11 0 1096.52 40.64
0 11 0 1085.56 40.03
0 12 0 1155.39 42.71
0 12 0 1283.27 47.21
0 13 0 1149.70 42.63
0 13 0 1170.00 43.20
0 14 0 4688.93 168.88
0 14 0 4144.94 149.32
0 15 0 528.57 21.03
0 15 0 533.04 21.07
0 16 0 342.27 14.49
0 16 0 316.33 13.68
0 17 0 76.81 6.62
0 17 0 78.72 6.58
0 18 0 514.36 20.30
0 18 0 487.16 19.41
0 19 0 129.71 8.00
0 19 0 121.51 7.51
0 20 0 321.28 13.76
0 20 0 295.91 12.79
0 21 0 1429.41 52.25
0 21 0 1443.22 52.74
0 22 0 22.69 4.87
0 22 0 24.93 5.36
1 22 0 11.45 4.79
1 22 0 15.71 5.16
1 21 0 152.81 8.28
1 21 0 161.41 8.65
1 20 0 250.24 11.41
1 20 0 269.68 12.50
1 19 0 111.72 7.39
1 19 0 105.71 7.15
1 18 0 556.99 21.96
1 18 0 526.54 20.79
1 17 0 1171.22 43.40
1 17 0 1178.53 43.60
1 16 0 334.48 14.21
1 16 0 314.63 13.60
1 15 0 209.48 10.11
1 15 0 183.62 9.26
1 14 0 172.94 8.97
1 14 0 154.55 8.53
1 13 0 1385.16 50.87
1 13 0 1499.65 54.89
1 12 0 110.06 6.74
1 12 0 107.58 6.45
1 11 0 676.34 25.62
1 11 0 599.21 22.90
1 10 0 2696.44 97.43
1 10 0 2577.09 93.13
1 9 0 792.86 29.47
1 9 0 758.35 28.38
1 8 0 6605.10 236.96
1 8 0 5829.71 209.11
1 7 0 0.16 3.57
1 6 0 1499.65 54.44
1 5 0 1277.99 46.61
-1 -2 0 143.88 5.85
1 2 0 126.46 5.24
-1 -1 0 639.81 23.10
1 1 0 686.09 24.76
-1 0 0 0.69 0.93
1 0 0 0.53 0.93
-1 1 0 607.73 22.00
1 -1 0 706.38 25.54
-1 2 0 136.73 5.72
1 -2 0 134.82 5.68
-1 5 0 1301.13 47.38
1 -5 0 1284.89 46.73
-1 6 0 1517.10 55.17
-1 7 0 5.44 4.02
-1 8 0 7258.71 260.39
-1 9 0 736.43 27.61
-1 10 0 2422.82 87.73
-1 11 0 684.46 25.90
-1 12 0 107.66 6.66
-1 13 0 1467.58 53.79
-1 14 0 161.25 8.93
-1 14 0 182.32 9.34
-1 15 0 204.49 10.47
-1 15 0 233.63 11.12
-1 16 0 318.48 13.88
-1 16 0 299.00 13.48
-1 17 0 1246.32 46.16
-1 17 0 1154.98 42.75
-1 18 0 494.47 19.61
-1 18 0 518.83 20.54
-1 19 0 108.23 7.31
-1 19 0 121.10 7.51
-1 20 0 242.81 11.12
-1 20 0 261.40 11.85
-1 21 0 158.81 8.53
-1 21 0 177.94 8.97
-1 22 0 15.22 4.83
-1 22 0 21.60 4.79
2 22 0 138.03 7.84
2 22 0 134.29 7.35
2 21 0 163.89 8.48
2 21 0 157.64 8.48
2 20 0 94.87 6.82
2 20 0 95.36 6.98
2 19 0 113.06 7.31
2 19 0 118.38 7.88
2 18 0 75.63 6.90
2 18 0 65.24 6.25
2 17 0 100.23 7.15
2 17 0 111.84 7.63
2 16 0 252.19 11.49
2 16 0 260.14 12.10
2 15 0 16.20 5.93
2 15 0 11.16 5.44
2 14 0 186.83 9.42
2 14 0 178.38 9.05
2 13 0 518.83 20.42
2 13 0 487.16 19.12
2 12 0 506.24 19.73
2 12 0 497.31 19.49
2 11 0 157.92 8.04
2 11 0 134.70 7.15
2 10 0 197.83 8.93
2 9 0 300.98 12.42
2 8 0 301.72 12.26
2 7 0 472.55 18.11
2 6 0 74.17 4.79
-2 -5 0 209.11 8.77
2 5 0 193.04 8.20
-2 -4 0 287.67 11.61
2 4 0 254.79 10.23
-2 -3 0 368.94 13.97
2 3 0 384.61 14.61
-2 -2 0 658.07 24.07
2 2 0 658.07 24.07
-2 -1 0 23.06 2.35
2 1 0 27.73 2.52
-2 0 0 662.13 24.07
2 0 0 553.74 20.18
-2 1 0 15.43 2.52
2 -1 0 26.43 2.68
-2 2 0 670.66 24.56
2 -2 0 718.97 26.31
-2 3 0 415.71 15.91
2 -3 0 406.37 15.51
-2 4 0 287.91 11.69
2 -4 0 279.92 11.33
-2 5 0 226.08 9.62
2 -5 0 222.67 9.42
-2 6 0 82.94 5.28
2 -6 0 70.96 4.91
-2 7 0 474.58 18.35
2 -7 0 458.74 17.70
-2 8 0 302.97 12.54
2 -8 0 317.22 12.87
-2 9 0 295.99 12.50
-2 10 0 222.51 10.23
-2 11 0 149.32 7.75
-2 12 0 537.50 20.87
-2 13 0 522.08 20.46
-2 14 0 150.98 8.40
-2 15 0 3.17 5.76
-2 16 0 262.42 11.89
-2 17 0 104.62 7.63
-2 17 0 104.46 7.23
-2 18 0 61.22 6.82
-2 18 0 63.09 6.29
-2 20 0 95.56 7.19
-2 20 0 109.81 7.47
-2 21 0 156.83 8.24
-2 21 0 164.13 8.77
-2 22 0 120.65 6.98
-2 22 0 128.73 7.55
3 21 0 14.29 5.28
3 21 0 1.62 5.03
3 20 0 217.36 10.47
3 20 0 235.50 10.80
3 19 0 36.42 5.68
3 19 0 44.58 5.97
3 18 0 252.80 11.45
3 18 0 259.09 11.61
3 17 0 505.43 19.89
3 17 0 469.71 18.72
3 16 0 1.26 5.12
3 16 0 4.59 5.97
3 15 0 71.94 6.25
3 15 0 87.45 6.74
3 14 0 139.65 8.24
3 14 0 142.33 8.12
3 13 0 45.02 5.85
3 13 0 45.59 5.52
3 12 0 40.19 5.07
3 12 0 42.75 5.07
3 11 0 934.54 34.67
3 10 0 1701.82 61.95
3 9 0 10.76 4.30
3 8 0 639.40 24.11
3 7 0 71.04 4.71
-3 -6 0 32.15 3.82
3 6 0 27.65 3.65
-3 -5 0 315.64 12.42
3 5 0 311.42 12.26
-3 -4 0 778.24 28.66
3 4 0 763.22 28.13
-3 -3 0 125.44 5.97
3 3 0 149.80 6.86
-3 -2 0 301.84 11.77
3 2 0 313.33 12.14
-3 -1 0 687.71 25.21
3 1 0 762.00 27.85
-3 0 0 1.99 2.64
3 0 0 -1.91 2.52
-3 1 0 762.41 28.01
3 -1 0 738.46 27.12
-3 2 0 332.61 12.91
3 -2 0 309.96 12.10
-3 3 0 121.22 5.93
3 -3 0 138.84 6.70
-3 4 0 771.34 28.54
3 -4 0 784.74 29.07
-3 5 0 324.98 12.91
3 -5 0 330.74 13.15
-3 6 0 24.89 4.59
3 -6 0 32.27 4.30
-3 7 0 71.90 5.36
3 -7 0 70.88 5.24
-3 8 0 627.22 23.87
3 -8 0 670.66 25.25
-3 9 0 16.08 4.43
3 -9 0 10.56 3.82
-3 10 0 1875.98 68.32
3 -10 0 1586.52 57.81
-3 11 0 1042.53 38.61
-3 12 0 58.30 5.72
-3 13 0 44.70 5.89
-3 14 0 138.19 8.32
-3 15 0 56.06 6.90
-3 16 0 5.24 5.40
-3 17 0 505.84 19.97
-3 18 0 243.99 11.57
-3 18 0 235.71 10.96
-3 19 0 26.67 5.56
-3 19 0 39.34 5.97
-3 20 0 194.78 9.66
-3 20 0 208.34 10.31
-3 21 0 2.52 5.32
-3 21 0 6.37 5.20
-3 22 0 14.17 5.03
-3 22 0 -0.69 4.99
4 22 0 37.51 5.32
4 22 0 29.43 5.20
4 20 0 629.66 24.11
4 20 0 598.80 22.98
4 19 0 29.11 5.44
4 19 0 26.35 5.52
4 18 0 502.18 19.69
4 18 0 482.70 19.08
4 17 0 103.44 7.02
4 17 0 102.51 7.06
4 16 0 347.27 14.53
4 16 0 330.99 14.05
4 15 0 935.76 34.91
4 15 0 975.95 36.46
4 14 0 6231.61 223.85
4 14 0 6414.30 230.43
4 13 0 1520.76 55.70
4 12 0 141.03 7.75
4 11 0 768.50 28.82
4 10 0 465.65 18.11
4 9 0 1290.17 47.21
-4 -8 0 1214.66 44.66
4 8 0 1055.11 38.77
-4 -6 0 2936.37 105.84
4 6 0 2985.90 107.50
-4 -5 0 1159.45 42.30
4 5 0 1187.05 43.32
-4 -4 0 1351.87 49.08
4 4 0 1278.80 46.48
-4 -1 0 69.30 4.34
4 1 0 83.91 4.67
-4 1 0 80.87 4.59
4 -1 0 79.81 4.99
-4 4 0 1300.72 47.34
4 -4 0 1245.10 45.43
-4 5 0 1213.03 44.33
4 -5 0 1146.45 41.98
-4 6 0 2725.67 98.37
4 -6 0 2845.03 102.63
-4 8 0 1096.52 40.43
4 -8 0 1054.71 38.93
-4 9 0 1165.54 42.91
4 -9 0 1122.10 41.29
-4 10 0 472.55 18.59
4 -10 0 449.41 17.66
-4 11 0 729.93 27.65
4 -11 0 766.06 28.78
-4 12 0 121.14 7.51
-4 13 0 1600.33 58.70
-4 14 0 5996.15 215.61
-4 15 0 812.75 30.77
-4 16 0 371.50 15.71
-4 17 0 117.89 7.63
-4 18 0 507.46 20.18
-4 19 0 27.97 5.89
-4 19 0 31.10 6.01
-4 20 0 635.75 24.40
-4 20 0 679.19 25.82
-4 21 0 871.61 32.48
-4 21 0 909.37 33.86
-4 22 0 29.03 4.87
-4 22 0 29.43 5.32
5 21 0 166.81 8.36
5 21 0 151.22 8.32
5 20 0 211.14 10.11
5 20 0 217.44 10.19
5 19 0 79.08 6.58
5 19 0 71.86 6.29
5 18 0 565.92 21.88
5 18 0 573.63 22.13
5 17 0 1133.06 41.90
5 17 0 1156.20 42.79
5 16 0 27.73 5.48
5 16 0 23.46 5.40
5 15 0 555.77 21.60
5 15 0 584.59 22.73
5 14 0 396.63 16.24
5 13 0 1218.31 44.82
5 12 0 1770.83 64.51
5 11 0 1926.32 70.03
5 10 0 3259.11 117.49
-5 -9 0 510.71 19.73
5 9 0 469.71 18.19
-5 -8 0 2172.74 78.76
5 8 0 2033.09 73.60
-5 -7 0 777.02 28.90
5 7 0 775.40 28.82
5 6 0 6601.04 236.80
-5 -5 0 446.97 17.17
5 5 0 462.80 17.62
-5 -4 0 1212.63 44.17
5 4 0 1244.29 45.31
-5 -2 0 3471.44 124.79
5 2 0 3414.19 122.68
-5 0 0 4.18 3.09
5 0 0 -1.01 3.04
-5 1 0 5370.96 192.63
-5 2 0 3467.78 124.75
5 -2 0 3370.35 121.18
-5 4 0 1246.32 45.47
5 -4 0 1297.07 47.30
-5 5 0 416.52 16.28
5 -5 0 432.76 16.77
-5 6 0 6178.84 221.78
5 -6 0 6186.96 221.98
-5 7 0 712.88 26.83
5 -7 0 792.86 29.64
-5 8 0 2228.36 80.83
5 -8 0 1853.25 67.35
-5 9 0 511.52 19.85
5 -9 0 513.96 19.89
-5 10 0 3305.39 119.40
5 -10 0 3058.97 110.46
-5 11 0 1996.15 72.63
5 -11 0 1979.91 72.06
-5 12 0 1828.08 66.78
5 -12 0 1737.95 63.49
-5 13 0 1193.95 44.25
-5 14 0 328.96 14.21
-5 15 0 591.90 23.18
-5 16 0 15.47 5.89
-5 17 0 1133.46 42.06
-5 18 0 601.24 23.38
-5 19 0 77.70 6.94
-5 20 0 249.10 11.37
-5 21 0 170.99 8.53
-5 21 0 169.21 8.40
6 21 0 183.66 8.77
6 21 0 178.18 8.73
6 20 0 174.44 8.85
6 20 0 169.74 8.69
6 19 0 141.20 7.84
6 19 0 148.26 8.16
6 18 0 250.08 11.25
6 18 0 227.71 10.43
6 17 0 59.68 6.05
6 17 0 61.50 5.81
6 15 0 387.70 15.95
6 14 0 1484.22 54.52
6 13 0 1152.54 42.71
6 12 0 698.67 26.51
6 11 0 420.99 16.81
-6 -10 0 94.59 6.05
6 10 0 91.51 6.25
-6 -9 0 672.69 25.41
6 9 0 601.65 22.82
-6 -8 0 856.19 31.79
6 8 0 970.26 35.81
-6 -7 0 3492.55 125.77
6 7 0 3482.80 125.40
-6 -6 0 2338.78 84.56
6 6 0 2427.69 87.69
-6 -5 0 1775.71 64.47
6 5 0 1771.65 64.22
-6 -4 0 2202.78 79.69
6 4 0 2225.11 80.38
-6 -3 0 138.48 6.66
6 3 0 143.27 6.70
-6 -2 0 1988.84 71.86
6 2 0 1885.72 68.20
-6 -1 0 3187.66 114.69
6 1 0 3159.25 113.67
-6 1 0 3259.52 117.28
6 -1 0 3181.98 114.52
-6 2 0 1990.87 72.02
6 -2 0 1936.06 70.03
-6 3 0 154.06 7.43
6 -3 0 133.04 6.58
-6 4 0 2074.90 75.23
6 -4 0 2067.60 74.82
-6 5 0 1715.62 62.36
6 -5 0 1776.52 64.51
-6 6 0 2432.16 88.01
6 -6 0 2642.04 95.40
-6 7 0 3505.54 126.38
6 -7 0 3296.46 118.83
-6 8 0 926.42 34.43
6 -8 0 793.67 29.68
-6 9 0 631.28 24.11
6 -9 0 722.62 27.24
-6 10 0 75.35 5.97
6 -10 0 96.62 6.50
-6 11 0 403.45 16.32
6 -11 0 416.93 17.01
-6 12 0 751.45 28.62
6 -12 0 705.17 26.92
-6 13 0 1181.37 43.80
6 -13 0 1105.05 41.08
-6 14 0 1512.64 55.50
-6 15 0 358.31 15.14
-6 16 0 297.01 13.15
-6 17 0 59.80 6.37
-6 18 0 240.86 11.53
-6 19 0 151.06 8.44
-6 20 0 163.77 8.65
7 21 0 2.84 4.99
7 20 0 24.56 5.16
7 20 0 17.29 4.87
7 19 0 110.38 7.10
7 19 0 107.99 6.98
7 18 0 5.20 4.99
7 18 0 9.95 5.20
7 17 0 32.03 5.44
7 17 0 40.64 5.64
7 16 0 149.56 8.12
7 15 0 86.19 6.37
7 14 0 5.89 5.32
7 13 0 3.49 4.83
7 12 0 1164.72 42.99
7 11 0 31.18 4.87
-7 -10 0 710.44 26.96
7 10 0 688.52 26.02
-7 -9 0 444.54 17.54
7 9 0 416.93 16.40
-7 -8 0 166.08 7.92
7 8 0 175.18 8.32
-7 -7 0 415.71 16.32
7 7 0 425.86 16.64
-7 -6 0 14.13 4.14
7 6 0 13.48 3.90
-7 -5 0 321.36 12.91
7 5 0 296.03 12.02
-7 -4 0 1839.85 66.70
7 4 0 1869.48 67.76
-7 -3 0 779.05 28.90
7 3 0 794.48 29.43
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11 -13 -1 559.42 21.72
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11 -15 -1 10.23 4.95
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12 17 -1 45.55 5.16
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12 15 -1 316.13 13.15
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12 0 -1 3557.09 128.16
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12 -1 -1 1064.04 39.30
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12 -2 -1 382.06 15.35
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12 -3 -1 47.99 5.32
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12 -5 -1 145.91 8.00
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12 -6 -1 507.46 19.85
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12 -7 -1 2010.76 73.20
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12 -8 -1 1127.37 41.77
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12 -10 -1 182.40 9.22
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12 -11 -1 376.21 15.35
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12 -12 -1 444.54 17.70
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13 -7 -1 228.11 10.64
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13 -8 -1 293.47 12.87
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13 -9 -1 307.36 13.28
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13 -10 -1 1301.13 47.82
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13 -11 -1 874.05 32.64
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13 -13 -1 359.28 14.94
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13 -14 -1 16.28 5.48
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13 -15 -1 305.25 12.83
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14 -5 -1 122.36 7.15
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14 -6 -1 327.37 13.64
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14 -9 -1 8.28 4.95
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14 -10 -1 53.83 5.85
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14 -11 -1 1.95 4.99
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15 7 -1 79.29 5.40
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15 -2 -1 45.55 5.36
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15 -3 -1 375.28 15.22
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15 -5 -1 5.72 5.03
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15 -8 -1 11.73 4.99
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15 -9 -1 34.91 5.60
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15 -10 -1 396.43 16.04
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15 -12 -1 4.67 4.87
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15 -13 -1 58.91 5.76
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17 -8 -1 -27.04 4.30
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15 -5 2 84.64 6.25
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15 -2 2 554.15 21.39
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15 1 2 417.34 16.73
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12 -11 2 -2.11 4.63
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12 4 2 371.62 14.94
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7 18 -2 6.50 5.64
7 17 -2 40.92 5.89
7 17 -2 48.07 5.97
7 16 -2 38.57 5.60
7 16 -2 35.93 5.64
7 15 -2 11.81 5.28
7 15 -2 12.38 5.60
7 14 -2 58.34 6.13
7 14 -2 46.28 5.85
7 13 -2 92.60 6.58
7 13 -2 90.57 6.58
7 12 -2 617.48 23.75
7 12 -2 651.58 24.85
7 11 -2 -3.25 4.55
7 10 -2 578.10 22.17
7 9 -2 475.79 18.47
7 8 -2 37.31 4.18
7 7 -2 491.22 18.72
7 6 -2 1.34 3.29
-7 -5 2 283.28 11.25
7 5 -2 307.52 12.10
-7 -4 2 647.52 23.91
7 4 -2 631.28 23.38
-7 -3 2 46.69 3.53
7 3 -2 59.19 3.90
-7 -2 2 194.66 7.84
7 2 -2 196.45 8.08
-7 -1 2 165.15 6.82
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-7 0 2 0.37 2.40
7 0 -2 -1.06 2.72
-7 1 2 140.71 6.01
7 -1 -2 141.52 6.29
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7 -2 -2 180.53 7.71
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7 -3 -2 59.27 4.10
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7 -4 -2 567.14 21.23
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7 -5 -2 276.59 11.12
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7 -6 -2 7.27 3.69
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7 -7 -2 488.79 18.76
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7 -8 -2 32.48 4.63
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7 -9 -2 444.94 17.54
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-7 11 2 -2.68 5.72
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-7 14 2 50.54 6.21
-7 15 2 10.31 5.60
-7 16 2 39.83 6.01
-7 17 2 42.26 5.89
-7 17 2 44.13 6.29
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-7 18 2 -1.30 5.72
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-7 20 2 19.61 5.64
8 19 -2 9.22 5.20
8 19 -2 9.09 5.24
8 18 -2 22.69 5.44
8 18 -2 17.70 5.44
8 17 -2 343.00 14.33
8 17 -2 324.73 13.76
8 16 -2 130.52 8.00
8 16 -2 125.44 7.35
8 15 -2 50.54 5.89
8 15 -2 51.76 5.60
8 14 -2 500.56 19.65
8 14 -2 493.66 19.36
8 13 -2 71.57 6.25
8 13 -2 50.71 5.81
8 12 -2 20.54 5.07
8 11 -2 1094.08 40.39
8 10 -2 116.55 6.50
8 9 -2 255.31 10.88
8 8 -2 515.17 19.69
8 7 -2 2735.82 98.65
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8 6 -2 139.04 6.62
-8 -5 2 47.74 3.94
8 5 -2 52.49 4.14
-8 -4 2 442.91 16.69
8 4 -2 392.77 15.02
-8 -3 2 105.35 5.07
8 3 -2 104.46 5.20
-8 -2 2 264.81 10.43
8 2 -2 270.66 10.72
-8 -1 2 62.64 3.90
8 1 -2 22.17 3.17
-8 0 2 3551.82 127.64
8 0 -2 3713.39 133.48
-8 1 2 56.23 3.69
8 -1 -2 14.78 3.21
-8 2 2 243.13 9.74
8 -2 -2 263.43 10.60
-8 3 2 88.38 4.87
8 -3 -2 77.58 4.87
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8 -4 -2 397.16 15.43
-8 5 2 45.63 4.38
8 -5 -2 35.60 4.14
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8 -6 -2 136.32 6.82
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8 -7 -2 2449.61 88.58
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8 -8 -2 535.88 20.62
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8 -9 -2 255.60 11.20
-8 10 2 101.00 6.78
8 -10 -2 111.72 6.98
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-8 12 2 36.50 6.21
-8 13 2 70.84 6.74
-8 14 2 489.60 19.53
-8 15 2 74.33 6.94
-8 16 2 118.46 7.75
-8 17 2 337.12 14.49
-8 18 2 15.55 5.48
-8 18 2 15.95 5.93
-8 19 2 11.04 5.44
-8 19 2 8.85 5.12
9 19 -2 0.89 5.44
9 19 -2 -2.68 4.83
9 18 -2 96.78 6.70
9 18 -2 101.17 7.02
9 17 -2 715.32 27.12
9 17 -2 680.81 25.78
9 16 -2 183.78 9.30
9 16 -2 184.51 9.26
9 15 -2 101.33 6.82
9 15 -2 93.01 6.37
9 14 -2 16.81 5.07
9 14 -2 15.14 4.63
9 13 -2 362.25 14.82
9 12 -2 143.96 7.67
9 11 -2 698.27 26.27
9 10 -2 1502.89 54.89
9 9 -2 169.90 8.28
9 8 -2 1318.18 48.15
-9 -7 2 202.09 8.97
9 7 -2 205.70 9.05
-9 -6 2 812.34 30.08
9 6 -2 867.15 31.99
-9 -5 2 1356.75 49.41
9 5 -2 1275.55 46.52
-9 -4 2 2379.38 85.82
9 4 -2 2510.91 90.61
-9 -3 2 2293.32 82.70
9 3 -2 2382.22 85.94
-9 -2 2 510.71 19.08
9 2 -2 432.36 16.52
-9 -1 2 1346.60 48.84
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-9 0 2 6.74 3.04
9 0 -2 10.80 3.41
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9 -1 -2 1379.48 50.14
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9 -2 -2 409.22 15.71
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9 -3 -2 2249.47 81.19
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9 -4 -2 2397.24 86.55
-9 5 2 1196.39 43.84
9 -5 -2 1165.94 42.63
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9 -6 -2 864.31 32.07
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9 -7 -2 212.77 9.70
-9 8 2 1433.07 52.57
9 -8 -2 1445.65 52.98
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9 -9 -2 142.82 7.92
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9 -10 -2 1422.11 52.25
-9 11 2 654.02 24.97
9 -11 -2 732.37 27.73
-9 12 2 165.47 8.81
-9 13 2 377.39 15.79
-9 14 2 21.76 6.01
-9 15 2 103.97 7.43
-9 16 2 203.51 10.39
-9 17 2 668.63 25.62
-9 18 2 83.75 6.98
-9 19 2 6.21 5.24
-9 19 2 5.24 5.36
10 17 -2 14.98 5.52
10 17 -2 10.31 5.24
10 16 -2 110.83 7.43
10 16 -2 96.99 6.54
10 15 -2 398.21 16.20
10 15 -2 361.39 14.78
10 14 -2 1590.58 58.18
10 14 -2 1609.66 58.66
10 13 -2 1249.98 45.96
10 12 -2 337.56 13.97
10 11 -2 94.47 6.37
10 10 -2 895.16 33.29
10 9 -2 1275.96 46.77
-10 -8 2 1118.85 41.17
10 8 -2 1045.77 38.53
-10 -7 2 2062.32 74.74
10 7 -2 2136.61 77.38
-10 -6 2 1533.75 55.78
10 6 -2 1475.69 53.75
-10 -5 2 974.73 35.81
10 5 -2 986.91 36.25
-10 -4 2 398.90 15.43
10 4 -2 373.94 14.49
-10 -3 2 442.10 16.97
10 3 -2 459.15 17.62
-10 -2 2 1054.71 38.61
10 2 -2 1102.20 40.31
-10 -1 2 2754.90 99.30
10 1 -2 3361.01 121.02
-10 0 2 5042.13 181.10
10 0 -2 5196.39 186.62
-10 1 2 2648.13 95.48
10 -1 -2 2508.88 90.57
-10 2 2 1056.33 38.69
10 -2 -2 1089.21 39.95
-10 3 2 440.48 17.01
10 -3 -2 458.34 17.66
-10 4 2 416.93 16.36
10 -4 -2 404.95 15.83
-10 5 2 1085.97 40.07
10 -5 -2 1021.82 37.76
-10 6 2 1558.51 56.92
10 -6 -2 1537.81 56.19
-10 7 2 2064.75 74.94
10 -7 -2 2579.93 93.37
-10 8 2 1154.57 42.59
10 -8 -2 1089.62 40.43
-10 9 2 1234.14 45.43
10 -9 -2 1203.29 44.53
-10 10 2 998.28 37.27
10 -10 -2 807.47 30.49
-10 11 2 82.98 7.10
10 -11 -2 91.75 7.02
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10 -12 -2 280.73 12.22
-10 13 2 1260.94 46.65
-10 14 2 1653.51 60.49
-10 15 2 367.85 15.39
-10 16 2 91.99 6.94
-10 17 2 3.98 5.52
-10 18 2 28.62 5.68
11 16 -2 151.79 8.28
11 16 -2 147.29 8.20
11 15 -2 152.93 8.61
11 15 -2 179.19 8.69
11 14 -2 7.02 4.75
11 13 -2 101.57 6.50
11 12 -2 80.75 5.93
11 11 -2 448.60 17.58
11 10 -2 723.03 27.16
11 9 -2 240.21 10.64
-11 -8 2 205.74 9.13
11 8 -2 224.95 9.87
-11 -7 2 118.06 6.37
11 7 -2 123.21 6.58
-11 -6 2 352.71 14.05
11 6 -2 372.44 14.66
-11 -5 2 498.53 19.04
11 5 -2 451.03 17.33
-11 -4 2 642.65 24.07
11 4 -2 683.65 25.54
-11 -3 2 246.91 10.31
11 3 -2 238.99 10.03
-11 -2 2 102.14 5.68
11 2 -2 110.71 5.89
-11 -1 2 723.44 27.00
11 1 -2 684.46 25.62
-11 0 2 1.79 3.78
11 0 -2 4.38 3.73
-11 1 2 722.62 26.96
11 -1 -2 684.06 25.66
-11 2 2 105.75 6.09
11 -2 -2 116.59 6.45
-11 3 2 237.49 10.15
11 -3 -2 233.11 10.27
-11 4 2 651.99 24.64
11 -4 -2 688.93 26.02
-11 5 2 488.79 19.12
11 -5 -2 464.02 18.27
-11 6 2 351.57 14.53
11 -6 -2 370.65 15.06
-11 7 2 106.44 6.98
11 -7 -2 127.88 7.31
-11 8 2 198.80 9.54
11 -8 -2 207.90 9.91
-11 9 2 252.23 11.25
11 -9 -2 266.36 11.85
-11 10 2 743.33 28.26
11 -10 -2 684.87 26.23
-11 11 2 457.53 18.51
11 -11 -2 479.04 18.96
-11 12 2 79.77 7.31
11 -12 -2 60.49 6.05
-11 13 2 84.20 7.06
-11 14 2 5.36 5.44
-11 15 2 183.21 9.38
-11 16 2 141.36 8.40
-11 17 2 384.21 15.67
12 16 -2 7.63 5.32
12 15 -2 17.62 5.52
12 15 -2 8.24 5.44
12 14 -2 20.95 5.12
12 13 -2 16.73 4.87
12 12 -2 164.66 8.20
12 11 -2 4.06 4.63
12 10 -2 350.88 14.13
-12 -9 2 15.55 4.10
12 9 -2 15.79 4.30
-12 -8 2 443.72 17.38
12 8 -2 468.89 18.27
-12 -7 2 8.20 3.94
12 7 -2 5.97 3.86
-12 -6 2 30.93 4.38
12 6 -2 39.87 4.30
-12 -5 2 44.66 4.67
12 5 -2 45.96 4.26
-12 -4 2 325.42 13.19
12 4 -2 328.31 13.07
-12 -3 2 92.03 5.56
12 3 -2 89.88 5.44
-12 -2 2 293.76 12.14
12 2 -2 295.02 12.06
-12 -1 2 240.70 10.35
12 1 -2 242.04 10.27
-12 0 2 1081.50 39.74
12 0 -2 1069.32 39.38
-12 1 2 252.23 10.76
12 -1 -2 238.02 10.35
-12 2 2 309.19 12.67
12 -2 -2 307.76 12.71
-12 3 2 86.63 5.89
12 -3 -2 82.13 5.64
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12 -4 -2 309.47 12.91
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12 -5 -2 35.04 5.16
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12 -6 -2 41.98 5.36
-12 7 2 10.27 5.24
12 -7 -2 0.28 4.87
-12 8 2 418.15 16.89
12 -8 -2 456.71 18.15
-12 9 2 16.32 5.72
12 -9 -2 24.97 5.48
-12 10 2 347.87 14.78
12 -10 -2 308.70 13.19
-12 11 2 3.04 5.52
12 -11 -2 3.98 5.20
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12 -12 -2 162.14 8.53
-12 13 2 10.43 5.56
12 -13 -2 18.23 4.99
-12 14 2 19.53 5.93
-12 15 2 -5.24 5.60
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13 14 -2 7.51 4.71
13 13 -2 448.60 17.74
13 12 -2 189.63 9.01
13 11 -2 104.09 6.58
13 10 -2 480.67 18.80
-13 -9 2 94.14 6.33
13 9 -2 76.93 5.52
-13 -8 2 291.20 12.22
13 8 -2 310.36 12.71
-13 -7 2 69.95 5.40
13 7 -2 72.10 5.28
-13 -6 2 444.54 17.25
13 6 -2 479.45 18.55
-13 -5 2 64.71 5.07
13 5 -2 36.82 4.18
-13 -4 2 46.44 4.71
13 4 -2 111.72 6.25
-13 -3 2 399.64 15.75
13 3 -2 363.50 14.37
-13 -2 2 39.42 4.55
13 2 -2 45.14 4.75
-13 -1 2 399.76 15.87
13 1 -2 390.01 15.59
-13 0 2 10.92 4.51
13 0 -2 0.73 4.30
-13 1 2 391.72 15.59
13 -1 -2 382.14 15.39
-13 2 2 29.84 5.07
13 -2 -2 47.74 5.28
-13 3 2 428.30 16.93
13 -3 -2 382.95 15.43
-13 4 2 55.01 5.44
13 -4 -2 106.69 6.90
-13 5 2 50.83 5.52
13 -5 -2 32.64 5.24
-13 6 2 479.85 18.92
13 -6 -2 478.64 18.80
-13 7 2 70.03 6.37
13 -7 -2 79.41 6.37
-13 8 2 330.21 14.01
13 -8 -2 295.22 12.71
-13 9 2 95.56 7.06
13 -9 -2 66.78 6.01
-13 10 2 424.24 17.17
13 -10 -2 492.44 19.41
-13 11 2 93.94 7.47
13 -11 -2 99.58 6.82
-13 12 2 187.84 9.38
13 -12 -2 163.08 8.77
-13 13 2 410.03 16.85
13 -13 -2 455.09 18.11
-13 14 2 41.25 6.09
-13 15 2 139.17 7.92
14 12 -2 280.77 12.06
14 11 -2 260.59 11.12
14 10 -2 78.64 5.68
-14 -9 2 296.80 12.50
14 9 -2 378.65 15.26
-14 -8 2 876.49 32.64
14 8 -2 831.42 30.89
-14 -7 2 1640.52 59.80
14 7 -2 1655.54 60.21
-14 -6 2 874.05 32.52
14 6 -2 892.72 33.09
-14 -5 2 345.60 14.01
14 5 -2 336.51 13.68
-14 -4 2 175.99 8.40
14 4 -2 197.30 8.85
-14 -3 2 338.98 13.68
14 3 -2 316.70 12.95
-14 -2 2 738.46 27.65
14 2 -2 778.65 29.07
-14 -1 2 979.20 36.17
14 1 -2 913.43 33.90
-14 0 2 1266.62 46.40
14 0 -2 1388.41 50.79
-14 1 2 1040.50 38.40
14 -1 -2 836.29 31.26
-14 2 2 757.13 28.38
14 -2 -2 766.06 28.78
-14 3 2 344.95 14.13
14 -3 -2 344.38 14.17
-14 4 2 177.29 8.85
14 -4 -2 175.01 8.89
-14 5 2 328.71 13.68
14 -5 -2 330.05 13.80
-14 6 2 838.73 31.50
14 -6 -2 962.14 35.73
-14 7 2 1758.65 64.14
14 -7 -2 1591.80 58.09
-14 8 2 866.34 32.44
14 -8 -2 774.18 29.15
-14 9 2 315.19 13.52
14 -9 -2 366.02 15.14
-14 10 2 97.84 6.90
14 -10 -2 81.48 6.50
-14 11 2 279.63 12.50
14 -11 -2 266.32 11.98
-14 12 2 248.94 11.45
14 -12 -2 264.85 11.85
-14 13 2 279.18 12.22
14 -13 -2 -29.15 4.95
-14 14 2 169.90 8.97
15 10 -2 462.80 18.11
-15 -9 2 183.05 8.77
15 9 -2 182.56 8.65
-15 -8 2 132.47 7.19
15 8 -2 140.59 7.39
-15 -7 2 9.05 4.83
15 7 -2 11.81 4.30
-15 -6 2 192.71 8.93
15 6 -2 218.94 9.82
-15 -5 2 84.56 5.97
15 5 -2 60.37 5.20
-15 -4 2 1152.95 42.34
15 4 -2 1135.90 41.77
-15 -3 2 1741.60 63.37
15 3 -2 1880.85 68.32
-15 -2 2 546.84 21.07
15 2 -2 537.50 20.74
-15 -1 2 379.86 15.31
15 1 -2 399.31 15.95
-15 0 2 5.16 4.59
15 0 -2 0.61 4.63
-15 1 2 377.96 15.35
15 -1 -2 394.97 15.83
-15 2 2 575.26 22.08
15 -2 -2 578.10 22.21
-15 3 2 1666.91 60.77
15 -3 -2 1740.39 63.37
-15 4 2 1182.18 43.64
15 -4 -2 1196.39 44.09
-15 5 2 89.48 6.74
15 -5 -2 61.34 5.85
-15 6 2 186.06 9.42
15 -6 -2 211.02 10.15
-15 7 2 11.29 5.81
15 -7 -2 12.91 5.32
-15 8 2 142.33 8.32
15 -8 -2 140.95 7.92
-15 9 2 173.96 9.22
15 -9 -2 180.13 9.22
-15 10 2 391.84 16.12
15 -10 -2 440.88 17.74
-15 11 2 171.44 8.97
15 -11 -2 -19.12 4.75
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-15 13 2 216.62 10.68
-16 -9 2 22.21 4.71
-16 -8 2 108.03 6.58
16 8 -2 61.22 5.32
-16 -7 2 290.96 12.38
16 7 -2 283.93 12.06
-16 -6 2 436.82 17.25
16 6 -2 386.28 15.47
-16 -5 2 146.76 7.67
16 5 -2 142.70 7.67
-16 -4 2 27.16 4.87
16 4 -2 29.84 4.83
-16 -3 2 -3.00 4.43
16 3 -2 -3.65 4.59
-16 -2 2 64.55 5.32
16 2 -2 61.83 5.76
-16 -1 2 416.12 16.40
16 1 -2 441.29 17.54
-16 0 2 312.68 12.99
16 0 -2 279.71 12.22
-16 1 2 449.81 17.78
16 -1 -2 437.63 17.54
-16 2 2 62.03 6.09
16 -2 -2 60.90 6.13
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16 -3 -2 5.85 5.03
-16 4 2 8.20 5.40
16 -4 -2 6.70 5.03
-16 5 2 122.56 7.43
16 -5 -2 151.79 8.53
-16 6 2 408.81 16.60
16 -6 -2 365.53 15.02
-16 7 2 287.99 12.42
16 -7 -2 264.49 11.77
-16 8 2 119.56 7.67
16 -8 -2 58.01 5.76
-16 9 2 15.83 5.89
-16 10 2 -9.30 5.68
-16 11 2 10.35 6.01
-17 -8 2 66.09 5.81
-17 -7 2 13.80 4.55
-17 -6 2 107.83 6.70
-17 -5 2 22.69 4.75
17 5 -2 8.65 3.73
-17 -4 2 34.26 4.99
17 4 -2 61.18 5.56
-17 -3 2 50.10 5.32
17 3 -2 64.67 5.81
-17 -2 2 31.99 5.07
17 2 -2 50.87 5.44
-17 -1 2 167.91 8.57
17 1 -2 179.52 8.93
-17 0 2 1.79 4.79
17 0 -2 7.67 5.12
-17 1 2 170.18 8.69
17 -1 -2 192.88 9.26
-17 2 2 43.24 5.93
17 -2 -2 55.50 5.68
-17 3 2 43.56 5.97
17 -3 -2 82.45 6.58
-17 4 2 21.15 5.56
17 -4 -2 9.30 4.79
-17 5 2 16.16 5.72
-17 6 2 101.98 7.19
-17 7 2 19.24 5.76
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-18 -4 2 32.11 5.12
-18 -3 2 72.51 5.81
-18 -2 2 154.43 8.04
-18 -1 2 45.71 5.20
-18 0 2 104.74 6.86
-18 1 2 40.60 5.72
-18 2 2 157.96 8.44
-18 3 2 69.79 6.41
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17 -6 3 145.91 7.84
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17 -5 3 112.01 6.45
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17 -4 3 922.36 34.02
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17 -3 3 507.87 19.36
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17 -2 3 274.76 11.49
-17 2 -3 240.21 10.56
17 -1 3 109.12 6.33
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16 -1 3 350.15 14.45
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-16 -1 -3 263.92 11.25
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-1 7 7 100.88 6.45
-1 8 7 82.33 6.21
-1 8 7 100.03 6.94
-1 9 7 279.51 12.14
-1 9 7 281.86 12.26
-1 10 7 36.62 5.81
-1 10 7 49.08 6.13
-1 11 7 18.51 5.60
-1 11 7 15.35 5.60
-1 12 7 7.96 5.32
-1 12 7 12.95 5.68
-1 13 7 0.85 5.32
-1 13 7 -1.50 5.52
2 13 -7 22.45 7.59
2 12 -7 158.73 9.91
2 12 -7 186.75 10.07
2 11 -7 4.75 6.01
2 11 -7 8.69 6.21
2 10 -7 -2.07 6.01
2 10 -7 0.69 5.48
2 9 -7 118.10 7.27
2 9 -7 145.21 8.08
2 8 -7 38.32 5.12
2 8 -7 44.90 5.12
2 7 -7 93.70 5.76
2 7 -7 83.99 5.36
2 6 -7 288.44 11.49
2 6 -7 265.91 10.64
-2 3 7 7.96 3.45
-2 3 7 2.19 3.17
-2 4 7 15.71 4.26
-2 4 7 9.34 3.86
-2 5 7 224.58 9.78
-2 5 7 216.30 9.38
-2 6 7 355.06 14.25
-2 6 7 326.32 13.15
-2 7 7 81.80 6.74
-2 7 7 83.67 6.09
-2 8 7 62.88 5.64
-2 8 7 65.65 6.17
-2 9 7 136.16 7.71
-2 9 7 151.30 8.28
-2 10 7 1.66 5.64
-2 10 7 5.93 5.85
-2 11 7 4.14 5.93
-2 11 7 12.06 6.05
-2 12 7 155.81 8.57
-2 12 7 169.94 8.97
-2 13 7 40.80 5.60
-2 13 7 38.57 6.41
3 13 -7 35.16 7.59
3 13 -7 40.43 6.98
3 12 -7 288.28 12.38
3 12 -7 284.62 12.79
3 11 -7 196.98 9.99
3 11 -7 185.53 9.13
3 10 -7 44.53 5.64
3 10 -7 30.00 5.64
3 9 -7 68.32 5.40
3 9 -7 71.25 5.68
-3 5 7 165.23 6.94
-3 6 7 1.18 3.57
-3 7 7 7.27 4.38
-3 8 7 6.62 4.63
-3 9 7 99.91 7.71
-3 9 7 91.87 6.50
-3 10 7 41.08 5.93
-3 10 7 50.91 6.21
-3 11 7 237.94 11.12
-3 11 7 248.82 11.25
-3 12 7 358.88 15.02
-3 12 7 373.65 15.43
-3 13 7 45.79 6.90
-3 13 7 40.15 6.17
4 12 -7 11.37 5.60
4 12 -7 18.31 6.62
4 11 -7 26.43 5.44
4 11 -7 20.83 5.07
-4 7 7 52.74 4.59
-4 8 7 52.00 4.95
-4 9 7 15.10 5.03
-4 10 7 -1.10 5.32
-4 11 7 23.34 5.93
5 12 -7 33.45 5.76
5 12 -7 42.38 5.44
-5 10 7 14.25 6.09
-5 11 7 9.74 6.05
-5 12 7 39.18 9.13
-5 12 7 42.83 6.66
-6 11 7 83.59 7.63
7 -4 8 44.13 6.17
-7 4 -8 31.22 5.89
7 -3 8 4.95 5.28
-7 3 -8 11.85 5.44
7 -2 8 16.00 5.48
-7 2 -8 16.00 5.36
7 -1 8 7.15 5.32
-7 1 -8 3.04 4.95
7 0 8 -0.61 5.12
-7 0 -8 2.64 5.20
7 1 8 1.62 5.12
-7 -1 -8 -2.07 4.91
7 2 8 6.94 5.16
-7 -2 -8 13.03 4.91
7 3 8 7.23 5.16
-7 -3 -8 -1.50 4.83
7 4 8 37.67 5.68
-7 -4 -8 51.19 5.76
6 -6 8 16.48 5.76
6 -5 8 57.97 5.97
-6 5 -8 61.67 6.74
6 -4 8 5.16 5.32
-6 4 -8 5.32 5.68
6 -3 8 13.60 5.52
-6 3 -8 16.81 5.64
6 -2 8 79.53 6.50
-6 2 -8 72.83 6.45
6 -1 8 76.57 6.74
-6 1 -8 62.84 6.33
6 0 8 140.14 7.79
-6 0 -8 133.00 7.79
6 1 8 60.29 5.93
-6 -1 -8 80.63 6.29
6 2 8 97.31 6.78
-6 -2 -8 60.69 6.09
6 3 8 16.44 5.28
-6 -3 -8 12.22 4.71
6 4 8 6.37 5.24
-6 -4 -8 3.86 4.55
6 5 8 66.70 5.97
-6 -5 -8 75.31 5.89
6 6 8 32.88 5.68
5 -7 8 12.14 6.09
-5 7 -8 19.20 6.50
5 -6 8 47.58 6.05
-5 6 -8 38.81 6.29
5 -5 8 71.29 6.33
-5 5 -8 73.24 6.94
5 -4 8 11.12 5.85
-5 4 -8 10.56 5.76
5 -3 8 59.35 6.25
-5 3 -8 88.99 6.90
5 -2 8 276.67 12.14
-5 2 -8 275.00 12.30
5 -1 8 35.12 5.97
-5 1 -8 23.95 5.56
5 0 8 5.64 5.20
-5 0 -8 -3.78 5.24
5 1 8 36.01 5.76
-5 -1 -8 31.34 5.52
5 2 8 287.91 12.46
-5 -2 -8 282.07 12.42
5 3 8 64.91 6.41
-5 -3 -8 82.70 6.29
5 4 8 13.44 5.32
-5 -4 -8 -0.24 5.03
5 5 8 76.61 6.17
-5 -5 -8 89.48 6.13
-5 -6 -8 44.41 5.40
5 7 8 27.89 5.40
-5 -7 -8 23.22 5.81
4 -8 8 47.21 6.45
4 -7 8 57.53 6.74
-4 7 -8 62.93 6.86
4 -6 8 98.37 7.19
-4 6 -8 102.22 7.55
4 -5 8 65.20 6.66
-4 5 -8 47.86 6.45
4 -4 8 2.64 5.81
-4 4 -8 1.42 5.97
4 -3 8 22.04 6.09
-4 3 -8 31.87 5.97
4 -2 8 62.19 6.82
-4 2 -8 60.53 6.33
4 -1 8 43.76 6.50
-4 1 -8 36.70 6.09
4 0 8 58.87 6.21
-4 0 -8 60.53 5.89
4 1 8 45.18 5.81
-4 -1 -8 45.71 6.05
4 2 8 52.78 6.25
-4 -2 -8 69.34 6.05
4 3 8 43.32 6.01
-4 -3 -8 24.60 5.12
4 4 8 2.84 5.36
-4 -4 -8 -0.89 5.16
4 5 8 41.33 5.68
-4 -5 -8 58.66 6.21
4 6 8 123.58 7.55
-4 -6 -8 106.53 7.10
4 7 8 76.36 6.21
-4 -7 -8 81.68 6.66
4 8 8 70.03 6.13
3 -8 8 4.38 6.01
-3 8 -8 6.98 6.25
3 -7 8 1.50 5.93
-3 7 -8 -6.01 6.21
3 -6 8 21.96 6.17
-3 6 -8 14.98 6.25
3 -5 8 31.58 6.58
-3 5 -8 34.06 6.41
3 -4 8 18.11 6.17
-3 4 -8 16.85 6.09
3 -3 8 5.97 5.64
-3 3 -8 0.28 5.72
3 -2 8 47.42 6.33
-3 2 -8 39.62 5.93
3 -1 8 13.15 6.33
-3 1 -8 13.76 5.40
3 0 8 -8.48 5.85
-3 0 -8 -2.15 5.16
3 1 8 1.62 5.60
-3 -1 -8 5.40 4.99
3 2 8 50.91 6.13
-3 -2 -8 43.07 5.36
3 3 8 -6.09 5.68
-3 -3 -8 -6.33 5.16
3 4 8 17.21 5.68
-3 -4 -8 15.35 5.48
3 5 8 42.87 5.81
-3 -5 -8 34.30 5.97
3 6 8 27.61 5.52
-3 -6 -8 15.63 5.97
3 7 8 -1.50 5.36
-3 -7 -8 0.57 5.40
3 8 8 11.20 5.44
2 -9 8 13.80 6.98
2 -8 8 -0.81 6.86
-2 8 -8 0.89 6.33
2 -7 8 -5.28 6.33
-2 7 -8 5.97 6.29
2 -6 8 7.63 6.37
-2 6 -8 -3.00 6.37
2 -5 8 18.47 6.29
-2 5 -8 6.66 6.09
2 -4 8 -1.14 5.89
-2 4 -8 -2.88 5.68
2 -3 8 3.13 6.05
-2 3 -8 3.57 5.72
2 -2 8 26.59 6.05
-2 2 -8 20.95 5.44
2 -1 8 13.80 6.13
-2 1 -8 16.60 5.40
2 0 8 28.05 6.33
-2 0 -8 11.85 5.16
2 1 8 15.26 6.29
-2 -1 -8 4.95 5.24
2 2 8 17.01 5.68
-2 -2 -8 32.72 5.72
2 3 8 3.57 5.76
-2 -3 -8 -0.69 5.48
2 4 8 12.75 5.64
-2 -4 -8 -0.97 6.05
2 5 8 17.90 5.81
-2 -5 -8 18.11 5.81
2 6 8 -6.33 5.32
2 7 8 6.33 5.40
2 8 8 6.09 5.68
2 9 8 13.72 5.97
-1 9 -8 76.73 8.16
1 -8 8 37.76 8.77
-1 8 -8 44.53 6.78
-1 7 -8 7.96 6.21
-1 6 -8 -2.27 6.45
-1 5 -8 70.48 7.31
-1 4 -8 132.10 8.28
-1 3 -8 68.41 6.70
-1 2 -8 86.63 6.98
-1 1 -8 168.36 8.93
-1 0 -8 3.04 5.72
-1 -1 -8 182.08 9.46
-1 -2 -8 85.33 7.39
-1 -3 -8 68.32 6.33
1 4 8 147.98 8.20
1 5 8 93.74 7.02
1 6 8 -2.56 5.56
1 7 8 -0.12 5.64
1 8 8 55.54 6.45
1 9 8 111.88 7.79
0 9 -8 74.37 7.67
0 8 -8 37.96 6.66
0 7 -8 87.69 7.35
0 6 -8 191.82 9.74
0 5 -8 0.00 6.09
0 4 -8 5.44 5.44
0 3 -8 105.71 6.94
0 2 -8 41.69 5.89
0 1 -8 374.30 15.18
0 0 -8 2302.25 83.67
0 -1 -8 442.91 17.90
0 8 8 79.77 8.04
0 8 8 63.86 5.85
0 9 8 105.06 8.20
0 9 8 114.44 7.35
1 9 -8 69.38 7.15
1 9 -8 57.40 7.02
1 8 -8 41.12 6.21
1 8 -8 27.44 5.20
1 7 -8 1.71 5.52
1 7 -8 -1.06 4.51
-1 5 8 104.90 6.66
-1 6 8 -0.73 5.36
-1 7 8 3.33 5.85
-1 8 8 46.36 8.08
-1 8 8 50.79 6.13
-1 9 8 102.14 10.27
-1 9 8 92.84 7.10
-2 8 8 3.57 5.72
-2 9 8 19.73 6.98
-2 9 8 20.01 9.54
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 41798
_shelx_res_file
;
TITL (5) in Pca2(1)
CELL 0.75270 14.0199 16.5940 6.4471 90.000 90.000 90.000
ZERR 4.000 0.0016 0.0019 0.0009 0.000 0.000 0.000
LATT -1
SYMM -X, -Y, 1/2+Z
SYMM 1/2+X, -Y, Z
SYMM 1/2-X, Y, 1/2+Z
SFAC C H N O CL BR
DISP C 0.0027 0.0018 12.944
DISP H 0 0 0.6262
DISP N 0.0071 0.0037 22.4473
DISP O 0.0124 0.0069 37.6033
DISP Cl 0.1626 0.1783 795.6536
DISP Br -0.5973 2.6685 11564.7091
UNIT 60 48 8 8 4 4
TEMP -173.0
SIZE 0.13 0.15 0.18
L.S. 12
BOND $H
ACTA
CONF
TWIN
HTAB N2 O1
WGHT 0.050600 2.397400
EXTI 0.014379
BASF 0.16710
FVAR 0.84041
BR1 6 0.353031 0.071759 0.510602 11.00000 0.01749 0.02796 =
0.04601 -0.00115 -0.00031 -0.00531
CL1 5 0.861473 0.636371 0.461945 11.00000 0.03383 0.02003 =
0.07505 0.00413 -0.00541 -0.00153
O1 4 0.957063 0.149049 0.511971 11.00000 0.02143 0.02243 =
0.02552 -0.00346 -0.00264 0.00138
O2 4 1.043854 0.263317 0.508216 11.00000 0.01568 0.02542 =
0.03433 -0.00066 -0.00055 -0.00093
N1 3 0.790002 0.249538 0.515789 11.00000 0.02052 0.02131 =
0.01684 -0.00164 0.00169 -0.00354
N2 3 0.768880 0.171931 0.518733 11.00000 0.01560 0.01849 =
0.02678 0.00037 0.00047 0.00003
H2 2 0.816421 0.133158 0.534157 11.00000 0.02763
C1 1 0.877410 0.276195 0.510885 11.00000 0.01754 0.02046 =
0.01945 -0.00254 -0.00965 -0.00194
C2 1 0.961949 0.222242 0.511201 11.00000 0.01827 0.02477 =
0.01827 -0.00114 -0.00035 -0.00128
C3 1 1.129831 0.215322 0.505850 11.00000 0.01864 0.03346 =
0.04377 -0.00263 -0.00892 0.00298
AFIX 33
H3A 2 1.185590 0.250927 0.503480 11.00000 -1.50000
H3B 2 1.130205 0.181008 0.382136 11.00000 -1.50000
H3C 2 1.132016 0.181477 0.630328 11.00000 -1.50000
AFIX 0
C4 1 0.884586 0.365717 0.510745 11.00000 0.01653 0.02098 =
0.02048 0.00056 0.00139 -0.00295
C5 1 0.827292 0.408887 0.645948 11.00000 0.02293 0.02746 =
0.03137 -0.00128 0.00505 -0.00069
AFIX 43
H5 2 0.791498 0.380889 0.748226 11.00000 -1.20000
AFIX 0
C6 1 0.821156 0.492191 0.634931 11.00000 0.02306 0.02654 =
0.04213 -0.00019 0.00559 -0.00320
AFIX 43
H6 2 0.781288 0.521179 0.727828 11.00000 -1.20000
AFIX 0
C7 1 0.873404 0.531778 0.488280 11.00000 0.02091 0.01982 =
0.04428 0.00662 -0.00164 -0.00048
C8 1 0.934136 0.491103 0.350974 11.00000 0.02443 0.03433 =
0.02990 0.00180 0.00174 -0.00491
AFIX 43
H8 2 0.970472 0.519744 0.250799 11.00000 -1.20000
AFIX 0
C9 1 0.939691 0.407654 0.365542 11.00000 0.02254 0.03407 =
0.02466 0.00155 0.00669 -0.00401
AFIX 43
H9 2 0.981312 0.378818 0.276028 11.00000 -1.20000
AFIX 0
C10 1 0.672747 0.149702 0.515659 11.00000 0.01664 0.02053 =
0.02181 -0.00193 -0.00398 -0.00199
C11 1 0.648794 0.068319 0.522106 11.00000 0.02014 0.01706 =
0.03996 -0.00022 0.00093 0.00170
AFIX 43
H11 2 0.697834 0.028890 0.528503 11.00000 -1.20000
AFIX 0
C12 1 0.553488 0.044058 0.519268 11.00000 0.02180 0.01677 =
0.03952 0.00293 -0.00437 -0.00190
AFIX 43
H12 2 0.537012 -0.011464 0.521930 11.00000 -1.20000
AFIX 0
C13 1 0.483841 0.102648 0.512506 11.00000 0.01498 0.02182 =
0.02917 -0.00011 0.00036 -0.00241
C14 1 0.505762 0.184060 0.512932 11.00000 0.01979 0.01833 =
0.02616 -0.00024 0.00041 0.00132
AFIX 43
H14 2 0.456221 0.223119 0.513287 11.00000 -1.20000
AFIX 0
C15 1 0.600542 0.208201 0.512838 11.00000 0.02086 0.01846 =
0.02018 -0.00228 -0.00135 -0.00096
AFIX 43
H15 2 0.616377 0.263861 0.510881 11.00000 -1.20000
AFIX 0
HKLF 4
REM (5) in Pca2(1)
REM R1 = 0.0403 for 3677 Fo > 4sig(Fo) and 0.0431 for all 3908 data
REM 196 parameters refined using 1 restraints
END
WGHT 0.0506 2.3974
REM Highest difference peak 1.268, deepest hole -0.670, 1-sigma level 0.091
Q1 1 0.8623 0.6353 0.5870 11.00000 0.05 1.27
Q2 1 0.8208 0.4134 0.3712 11.00000 0.05 0.75
Q3 1 0.3607 0.0730 0.3527 11.00000 0.05 0.61
Q4 1 0.8180 0.4918 0.3857 11.00000 0.05 0.60
Q5 1 1.0665 0.5042 0.1669 11.00000 0.05 0.59
Q6 1 0.9409 0.4084 0.6561 11.00000 0.05 0.58
Q7 1 0.3574 0.0757 0.6998 11.00000 0.05 0.50
Q8 1 0.8393 0.5018 0.4547 11.00000 0.05 0.48
Q9 1 0.4436 0.0867 0.4942 11.00000 0.05 0.35
Q10 1 0.4130 0.1058 0.6258 11.00000 0.05 0.34
Q11 1 0.9041 0.0516 0.4244 11.00000 0.05 0.34
Q12 1 0.6396 0.1780 0.5057 11.00000 0.05 0.33
Q13 1 0.8789 0.3165 0.5154 11.00000 0.05 0.31
Q14 1 0.4194 0.1017 0.3945 11.00000 0.05 0.31
Q15 1 0.7921 0.2125 0.5137 11.00000 0.05 0.31
Q16 1 0.3589 0.0082 0.5017 11.00000 0.05 0.31
Q17 1 0.6466 0.3618 0.4966 11.00000 0.05 0.30
Q18 1 0.6651 0.1043 0.5216 11.00000 0.05 0.30
Q19 1 0.4022 0.0187 0.4005 11.00000 0.05 0.29
Q20 1 1.1364 0.1958 0.8724 11.00000 0.05 0.29
;
_shelx_res_checksum 61759
_shelxl_version_number .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
Br Br1 0.35303(3) 0.07176(3) 0.51060(10) 0.03049(18) Uani d 1 . .
Cl Cl1 0.86147(9) 0.63637(7) 0.4619(3) 0.0430(5) Uani d 1 . .
O O1 0.95706(19) 0.14905(16) 0.5120(8) 0.0231(5) Uani d 1 . .
O O2 1.04385(18) 0.26332(17) 0.5082(9) 0.0251(6) Uani d 1 . .
N N1 0.7900(2) 0.24954(19) 0.5158(9) 0.0196(6) Uani d 1 . .
N N2 0.7689(2) 0.17193(19) 0.5187(9) 0.0203(6) Uani d 1 . .
H H2 0.816(4) 0.133(3) 0.534(11) 0.028(14) Uiso d 1 . .
C C1 0.8774(3) 0.2762(2) 0.5109(10) 0.0192(7) Uani d 1 . .
C C2 0.9619(3) 0.2222(2) 0.5112(11) 0.0204(6) Uani d 1 . .
C C3 1.1298(3) 0.2153(3) 0.5058(17) 0.0320(9) Uani d 1 . .
H H3A 1.1856 0.2509 0.5035 0.048 Uiso calc 1 . .
H H3B 1.1302 0.1810 0.3821 0.048 Uiso calc 1 . .
H H3C 1.1320 0.1815 0.6303 0.048 Uiso calc 1 . .
C C4 0.8846(3) 0.3657(2) 0.5107(10) 0.0193(6) Uani d 1 . .
C C5 0.8273(4) 0.4089(3) 0.6459(8) 0.0273(9) Uani d 1 . .
H H5 0.7915 0.3809 0.7482 0.033 Uiso calc 1 . .
C C6 0.8212(4) 0.4922(3) 0.6349(9) 0.0306(10) Uani d 1 . .
H H6 0.7813 0.5212 0.7278 0.037 Uiso calc 1 . .
C C7 0.8734(3) 0.5318(3) 0.4883(12) 0.0283(11) Uani d 1 . .
C C8 0.9341(4) 0.4911(3) 0.3510(8) 0.0296(10) Uani d 1 . .
H H8 0.9705 0.5197 0.2508 0.035 Uiso calc 1 . .
C C9 0.9397(4) 0.4077(3) 0.3655(8) 0.0271(9) Uani d 1 . .
H H9 0.9813 0.3788 0.2760 0.033 Uiso calc 1 . .
C C10 0.6727(3) 0.1497(2) 0.5157(11) 0.0197(6) Uani d 1 . .
C C11 0.6488(3) 0.0683(2) 0.5221(18) 0.0257(9) Uani d 1 . .
H H11 0.6978 0.0289 0.5285 0.031 Uiso calc 1 . .
C C12 0.5535(3) 0.0441(2) 0.5193(12) 0.0260(8) Uani d 1 . .
H H12 0.5370 -0.0115 0.5219 0.031 Uiso calc 1 . .
C C13 0.4838(2) 0.1026(2) 0.5125(12) 0.0220(7) Uani d 1 . .
C C14 0.5058(3) 0.1841(2) 0.5129(11) 0.0214(7) Uani d 1 . .
H H14 0.4562 0.2231 0.5133 0.026 Uiso calc 1 . .
C C15 0.6005(3) 0.2082(2) 0.5128(11) 0.0198(7) Uani d 1 . .
H H15 0.6164 0.2639 0.5109 0.024 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
Br1 0.0175(2) 0.0280(2) 0.0460(3) -0.00531(13) -0.0003(3) -0.0011(3)
Cl1 0.0338(6) 0.0200(5) 0.0750(14) -0.0015(4) -0.0054(6) 0.0041(6)
O1 0.0214(12) 0.0224(12) 0.0255(13) 0.0014(10) -0.0026(19) -0.0035(19)
O2 0.0157(11) 0.0254(13) 0.0343(14) -0.0009(10) -0.001(2) -0.001(2)
N1 0.0205(14) 0.0213(14) 0.0168(13) -0.0035(11) 0.002(2) -0.0016(18)
N2 0.0156(13) 0.0185(13) 0.0268(15) 0.0000(10) 0.000(2) 0.000(2)
C1 0.0175(15) 0.0205(15) 0.0195(15) -0.0019(12) -0.010(3) -0.003(2)
C2 0.0183(15) 0.0248(16) 0.0183(15) -0.0013(12) 0.000(3) -0.001(2)
C3 0.0186(17) 0.033(2) 0.044(2) 0.0030(15) -0.009(4) -0.003(3)
C4 0.0165(14) 0.0210(15) 0.0205(15) -0.0029(12) 0.001(2) 0.001(3)
C5 0.023(2) 0.027(2) 0.031(2) -0.0007(19) 0.0050(18) -0.0013(18)
C6 0.023(2) 0.027(2) 0.042(3) -0.0032(18) 0.006(2) 0.000(2)
C7 0.0209(17) 0.0198(17) 0.044(3) -0.0005(14) -0.002(3) 0.007(2)
C8 0.024(2) 0.034(3) 0.030(2) -0.0049(19) 0.0017(19) 0.0018(19)
C9 0.023(2) 0.034(2) 0.025(2) -0.0040(19) 0.0067(18) 0.0016(19)
C10 0.0166(15) 0.0205(15) 0.0218(16) -0.0020(12) -0.004(2) -0.002(2)
C11 0.0201(18) 0.0171(16) 0.040(3) 0.0017(13) 0.001(3) 0.000(2)
C12 0.0218(17) 0.0168(15) 0.040(2) -0.0019(13) -0.004(3) 0.003(3)
C13 0.0150(14) 0.0218(16) 0.0292(17) -0.0024(12) 0.000(3) 0.000(2)
C14 0.0198(15) 0.0183(15) 0.0262(16) 0.0013(12) 0.000(3) 0.000(2)
C15 0.0209(16) 0.0185(15) 0.0202(15) -0.0010(12) -0.001(3) -0.002(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0018 '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'
N N 0.0071 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0124 0.0069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1626 0.1783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.5973 2.6685 '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
C2 O2 C3 . . 115.9(3) ?
C1 N1 N2 . . 122.8(3) ?
N1 N2 C10 . . 118.2(3) ?
N1 N2 H2 . . 121(3) ?
C10 N2 H2 . . 121(3) ?
N1 C1 C2 . . 123.1(3) ?
N1 C1 C4 . . 113.7(3) ?
C2 C1 C4 . . 123.2(3) ?
O1 C2 O2 . . 123.9(3) ?
O1 C2 C1 . . 123.8(3) ?
O2 C2 C1 . . 112.2(3) ?
O2 C3 H3A . . 109.5 ?
O2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
O2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C5 C4 C9 . . 119.0(4) ?
C5 C4 C1 . . 118.5(5) ?
C9 C4 C1 . . 122.3(5) ?
C4 C5 C6 . . 121.3(5) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C7 C6 C5 . . 118.8(5) ?
C7 C6 H6 . . 120.6 ?
C5 C6 H6 . . 120.6 ?
C6 C7 C8 . . 122.1(4) ?
C6 C7 Cl1 . . 119.5(4) ?
C8 C7 Cl1 . . 118.3(5) ?
C9 C8 C7 . . 118.1(5) ?
C9 C8 H8 . . 120.9 ?
C7 C8 H8 . . 120.9 ?
C8 C9 C4 . . 120.6(5) ?
C8 C9 H9 . . 119.7 ?
C4 C9 H9 . . 119.7 ?
C11 C10 N2 . . 119.2(3) ?
C11 C10 C15 . . 119.8(3) ?
N2 C10 C15 . . 120.9(3) ?
C10 C11 C12 . . 120.7(3) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C13 C12 C11 . . 118.4(3) ?
C13 C12 H12 . . 120.8 ?
C11 C12 H12 . . 120.8 ?
C12 C13 C14 . . 122.0(3) ?
C12 C13 Br1 . . 119.5(3) ?
C14 C13 Br1 . . 118.4(3) ?
C13 C14 C15 . . 119.6(3) ?
C13 C14 H14 . . 120.2 ?
C15 C14 H14 . . 120.2 ?
C14 C15 C10 . . 119.4(3) ?
C14 C15 H15 . . 120.3 ?
C10 C15 H15 . . 120.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C13 . 1.904(3) ?
Cl1 C7 . 1.752(4) ?
O1 C2 . 1.217(4) ?
O2 C2 . 1.335(4) ?
O2 C3 . 1.445(5) ?
N1 C1 . 1.303(5) ?
N1 N2 . 1.322(4) ?
N2 C10 . 1.397(5) ?
N2 H2 . 0.93(6) ?
C1 C2 . 1.485(5) ?
C1 C4 . 1.489(5) ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C4 C5 . 1.385(7) ?
C4 C9 . 1.399(7) ?
C5 C6 . 1.387(7) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.365(8) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.401(8) ?
C8 C9 . 1.390(7) ?
C8 H8 . 0.9500 ?
C9 H9 . 0.9500 ?
C10 C11 . 1.392(5) ?
C10 C15 . 1.403(5) ?
C11 C12 . 1.396(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.379(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.385(5) ?
C14 C15 . 1.388(5) ?
C14 H14 . 0.9500 ?
C15 H15 . 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
N2 H2 O1 . 0.93(5) 2.00(6) 2.666(4) 127(4) yes
C9 H9 O2 . 0.95 2.58 2.953(6) 103 yes
C11 H11 Br1 3_555 0.95 2.75 3.689(4) 172 yes
C12 H12 O1 3_455 0.95 2.54 3.479(4) 168 yes
C14 H14 Cl1 3_465 0.95 2.70 3.616(4) 161 yes
C8 H8 Cg1 2_764 0.95 2.70 3.591(6) 157 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
C1 N1 N2 C10 . . . . -177.5(6) ?
N2 N1 C1 C2 . . . . -0.9(11) ?
N2 N1 C1 C4 . . . . -179.3(6) ?
C3 O2 C2 O1 . . . . 0.0(11) ?
C3 O2 C2 C1 . . . . -179.3(7) ?
N1 C1 C2 O1 . . . . 1.5(11) ?
C4 C1 C2 O1 . . . . 179.8(7) ?
N1 C1 C2 O2 . . . . -179.2(6) ?
C4 C1 C2 O2 . . . . -0.9(9) ?
N1 C1 C4 C5 . . . . 44.2(8) ?
C2 C1 C4 C5 . . . . -134.2(6) ?
N1 C1 C4 C9 . . . . -129.2(6) ?
C2 C1 C4 C9 . . . . 52.3(9) ?
C9 C4 C5 C6 . . . . 2.3(8) ?
C1 C4 C5 C6 . . . . -171.4(5) ?
C4 C5 C6 C7 . . . . -0.4(8) ?
C5 C6 C7 C8 . . . . -1.1(9) ?
C5 C6 C7 Cl1 . . . . 176.4(4) ?
C6 C7 C8 C9 . . . . 0.7(9) ?
Cl1 C7 C8 C9 . . . . -176.8(4) ?
C7 C8 C9 C4 . . . . 1.2(8) ?
C5 C4 C9 C8 . . . . -2.7(8) ?
C1 C4 C9 C8 . . . . 170.7(5) ?
N1 N2 C10 C11 . . . . -179.0(8) ?
N1 N2 C10 C15 . . . . -1.0(10) ?
N2 C10 C11 C12 . . . . 180.0(8) ?
C15 C10 C11 C12 . . . . 2.0(14) ?
C10 C11 C12 C13 . . . . -0.8(14) ?
C11 C12 C13 C14 . . . . -1.4(13) ?
C11 C12 C13 Br1 . . . . -179.5(7) ?
C12 C13 C14 C15 . . . . 2.3(13) ?
Br1 C13 C14 C15 . . . . -179.5(5) ?
C13 C14 C15 C10 . . . . -1.0(11) ?
C11 C10 C15 C14 . . . . -1.1(11) ?
N2 C10 C15 C14 . . . . -179.0(7) ?