#------------------------------------------------------------------------------
#$Date: 2021-06-26 08:53:12 +0300 (Sat, 26 Jun 2021) $
#$Revision: 266715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243855.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_2243855
loop_
_publ_author_name
'Naghiyev, Farid N.'
'Grishina, Maria M.'
'Khrustalev, Victor N.'
'Akkurt, Mehmet'
'Huseynova, Afet T.'
'Akobirshoeva, Anzurat A.'
'Mamedov, \.Ibrahim G.'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of ethyl
6'-amino-2'-(chloromethyl)-5'-cyano-2-oxo-1,2-dihydrospiro[indoline-3,4'-pyran]-3'-carboxylate
;
_journal_coeditor_code VM2250
_journal_issue 7
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 739
_journal_page_last 743
_journal_paper_doi 10.1107/S2056989021006459
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac 'C17 H14 Cl N3 O4'
_chemical_formula_moiety 'C17 H14 Cl N3 O4'
_chemical_formula_sum 'C17 H14 Cl N3 O4'
_chemical_formula_weight 359.76
_chemical_name_systematic
'Ethyl 6'-amino-2'-(chloromethyl)-5'-cyano-2-oxo-1,2-dihydrospiro[indoline-3,4'-pyran]-3'-carboxylate'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary difmap
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2013
_cell_angle_alpha 98.8503(7)
_cell_angle_beta 108.0048(7)
_cell_angle_gamma 96.3852(6)
_cell_formula_units_Z 2
_cell_length_a 8.0218(2)
_cell_length_b 10.2278(3)
_cell_length_c 10.6714(3)
_cell_measurement_reflns_used 6340
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 32.51
_cell_measurement_theta_min 2.59
_cell_volume 810.92(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.997
_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 0.0388
_diffrn_reflns_av_unetI/netI 0.0433
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 18865
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 32.589
_diffrn_reflns_theta_min 2.590
_exptl_absorpt_coefficient_mu 0.264
_exptl_absorpt_correction_T_max 0.949
_exptl_absorpt_correction_T_min 0.903
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.473
_exptl_crystal_description prism
_exptl_crystal_F_000 372
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.15
_refine_diff_density_max 0.435
_refine_diff_density_min -0.628
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.033
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 236
_refine_ls_number_reflns 5899
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.033
_refine_ls_R_factor_all 0.0612
_refine_ls_R_factor_gt 0.0444
_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^)+(0.0366P)^2^+0.4187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0955
_refine_ls_wR_factor_ref 0.1064
_reflns_number_gt 4685
_reflns_number_total 5899
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vm2250sup1.cif
_cod_data_source_block I
_cod_database_code 2243855
_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 0.937
_shelx_estimated_absorpt_t_max 0.961
_shelx_hkl_file
;
-1 0 0 7.20 1.20
-1 0 0 5.00 1.10
-1 0 0 8.40 1.40
1 0 0 5.40 1.10
1 0 0 6.60 1.30
1 0 0 4.70 0.90
-3 0 0 1956.40 54.19
3 0 0 1987.40 53.69
3 0 0 1988.00 52.99
-4 0 0 7769.92 185.18
4 0 0 7683.43 184.08
4 0 0 7679.13 182.88
-5 0 0 1127.69 40.70
5 0 0 1134.09 39.60
5 0 0 954.80 43.60
-6 0 0 30.30 7.30
6 0 0 22.70 5.90
6 0 0 28.60 6.90
-7 0 0 77.09 12.90
7 0 0 80.39 10.80
7 0 0 78.39 12.90
-8 0 0 405.06 28.30
8 0 0 420.26 27.00
8 0 0 385.86 27.20
-9 0 0 350.36 28.60
9 0 0 350.16 26.10
9 0 0 369.06 27.60
-10 0 0 15.90 8.70
10 0 0 17.50 8.10
10 0 0 13.90 8.10
-11 0 0 30.70 11.40
11 0 0 17.90 8.50
11 0 0 24.20 10.60
11 -1 0 17.30 9.60
11 -1 0 38.90 11.10
-11 1 0 29.00 11.90
10 -1 0 152.68 19.10
10 -1 0 96.59 15.90
-10 1 0 120.99 19.80
9 -1 0 51.39 10.90
9 -1 0 32.40 9.50
-9 1 0 59.19 12.90
8 -1 0 72.69 16.30
-8 1 0 63.49 12.90
7 -1 0 70.79 11.10
7 -1 0 59.69 10.30
-7 1 0 72.59 11.80
6 -1 0 1624.14 52.19
6 -1 0 1578.04 54.59
-6 1 0 1528.65 54.79
5 -1 0 192.58 13.80
5 -1 0 170.88 12.10
-5 1 0 163.68 13.20
4 -1 0 76.19 7.60
4 -1 0 74.79 6.80
-4 1 0 78.59 8.10
3 -1 0 1430.46 42.00
3 -1 0 1473.25 40.00
-3 1 0 1493.15 42.50
2 -1 0 150.58 6.90
2 -1 0 161.18 8.20
-2 1 0 157.88 5.00
-2 1 0 153.18 8.10
1 -1 0 899.81 22.50
1 -1 0 887.71 20.80
1 -1 0 875.41 22.30
1 -1 0 912.11 20.30
-1 1 0 760.22 21.90
-1 1 0 743.93 21.70
-1 1 0 846.62 20.20
0 -1 0 2361.16 53.79
-1 -1 0 6904.31 154.28
-1 -1 0 6824.92 152.18
-1 -1 0 6464.95 152.38
1 1 0 6976.30 152.28
1 1 0 6950.00 154.08
1 1 0 6681.23 153.88
-2 -1 0 5966.30 142.69
2 1 0 6094.59 137.79
2 1 0 6211.18 142.69
2 1 0 6200.08 137.99
2 1 0 6114.09 141.09
-3 -1 0 973.00 32.20
3 1 0 962.10 30.70
3 1 0 970.90 25.60
3 1 0 970.40 25.40
3 1 0 975.00 31.60
-4 -1 0 1156.68 39.90
4 1 0 1188.78 38.80
4 1 0 1154.18 30.20
4 1 0 1188.88 30.20
-5 -1 0 272.37 17.90
5 1 0 283.07 17.40
5 1 0 295.07 17.90
-6 -1 0 50.99 10.00
6 1 0 47.10 9.30
6 1 0 52.69 9.60
-7 -1 0 0.70 2.50
7 1 0 -4.20 2.80
7 1 0 2.20 3.70
-8 -1 0 216.88 21.20
8 1 0 265.97 21.20
8 1 0 236.68 20.20
-9 -1 0 82.39 16.10
9 1 0 87.49 16.00
9 1 0 56.79 12.60
-10 -1 0 9.10 8.80
10 1 0 25.00 9.80
10 1 0 22.50 10.10
-11 -1 0 28.70 12.00
11 1 0 23.40 9.60
11 1 0 28.20 12.30
11 -2 0 159.48 18.80
11 -2 0 120.29 20.00
-11 2 0 136.49 21.40
10 -2 0 65.49 11.70
10 -2 0 78.29 15.40
-10 2 0 85.79 17.20
9 -2 0 1.40 4.80
9 -2 0 3.60 3.20
-9 2 0 -7.60 3.60
8 -2 0 513.95 27.60
8 -2 0 512.55 31.30
-8 2 0 542.85 32.90
7 -2 0 796.02 37.60
7 -2 0 782.82 33.70
-7 2 0 833.42 38.90
6 -2 0 93.89 10.80
6 -2 0 97.79 9.40
-6 2 0 96.19 11.20
5 -2 0 335.47 16.60
5 -2 0 340.77 19.10
-5 2 0 321.37 18.90
4 -2 0 2494.75 63.89
4 -2 0 2442.16 68.19
-4 2 0 2449.85 68.39
3 -2 0 2476.45 64.99
3 -2 0 2458.75 60.69
3 -2 0 2472.95 57.99
-3 2 0 2498.55 58.09
-3 2 0 2468.55 65.39
2 -2 0 411.36 15.60
2 -2 0 445.56 12.40
2 -2 0 420.76 15.40
2 -2 0 435.96 13.30
-2 2 0 431.16 13.20
1 -2 0 316.57 11.40
1 -2 0 318.07 10.80
1 -2 0 315.47 11.00
-1 2 0 310.87 10.90
-1 2 0 314.27 10.60
0 -2 0 1.90 1.10
0 -2 0 2.20 0.70
0 -2 0 0.20 0.80
0 2 0 0.60 0.70
0 2 0 1.60 0.80
0 2 0 0.40 0.70
-1 -2 0 6.20 1.50
-1 -2 0 3.40 1.60
-1 -2 0 4.90 2.30
-1 -2 0 3.30 1.60
1 2 0 14.90 2.90
1 2 0 8.80 1.80
-2 -2 0 5218.08 123.99
-2 -2 0 5018.80 123.99
2 2 0 5379.46 124.49
2 2 0 5179.68 121.49
-3 -2 0 662.43 25.80
3 2 0 665.53 23.60
3 2 0 668.43 21.00
3 2 0 674.33 25.50
-4 -2 0 5936.71 148.29
4 2 0 5851.11 144.49
4 2 0 5849.41 137.29
4 2 0 6009.00 147.59
-5 -2 0 83.89 10.60
5 2 0 93.19 10.30
5 2 0 83.99 9.40
5 2 0 79.29 5.90
-6 -2 0 936.91 41.80
6 2 0 991.30 41.10
6 2 0 977.10 39.60
6 2 0 946.71 27.60
-7 -2 0 5.60 4.80
7 2 0 13.70 4.90
7 2 0 9.10 4.70
-8 -2 0 239.28 22.50
8 2 0 206.48 19.90
8 2 0 209.88 19.30
-9 -2 0 44.80 12.20
9 2 0 47.10 13.20
9 2 0 59.69 12.90
-10 -2 0 -1.30 7.10
10 2 0 8.30 6.30
10 2 0 7.70 6.10
-11 -2 0 10.70 9.10
11 2 0 18.30 7.70
11 2 0 6.90 8.60
11 -3 0 67.59 12.70
11 -3 0 63.79 15.30
-11 3 0 72.79 17.00
10 -3 0 272.67 25.20
10 -3 0 213.38 19.30
-10 3 0 220.98 24.50
9 -3 0 29.70 7.00
9 -3 0 40.60 11.10
-9 3 0 41.90 10.70
8 -3 0 46.70 10.60
8 -3 0 49.80 8.80
-8 3 0 65.69 12.40
7 -3 0 -3.10 1.80
7 -3 0 2.00 2.80
-7 3 0 3.20 3.70
6 -3 0 504.75 26.60
6 -3 0 547.85 23.30
-6 3 0 552.04 28.20
5 -3 0 299.87 18.00
5 -3 0 293.77 14.40
-5 3 0 325.37 18.90
4 -3 0 485.25 17.40
4 -3 0 491.15 21.70
4 -3 0 479.25 15.60
-4 3 0 493.55 22.10
3 -3 0 3867.91 89.39
3 -3 0 3881.81 96.39
3 -3 0 3847.82 91.29
3 -3 0 3854.71 96.79
2 -3 0 433.56 16.90
2 -3 0 447.96 15.60
2 -3 0 465.05 16.70
1 -3 0 2316.97 57.39
1 -3 0 2383.36 54.09
1 -3 0 2388.66 59.39
1 -3 0 2415.96 59.69
0 -3 0 1530.65 40.70
0 -3 0 1522.45 37.90
0 -3 0 1482.45 39.70
0 3 0 1403.06 40.20
0 3 0 1519.45 36.90
-1 -3 0 93.09 6.90
1 3 0 89.19 6.50
1 3 0 98.99 5.40
-2 -3 0 558.94 22.20
-2 -3 0 595.84 22.20
-2 -3 0 571.34 20.30
2 3 0 594.24 22.50
2 3 0 591.74 19.60
-3 -3 0 579.54 24.50
3 3 0 535.45 23.60
3 3 0 565.94 21.30
3 3 0 570.34 20.60
-4 -3 0 758.32 32.00
4 3 0 772.12 31.60
4 3 0 798.12 29.50
4 3 0 775.02 26.00
-5 -3 0 127.59 13.50
5 3 0 135.59 13.00
5 3 0 131.49 11.80
5 3 0 118.59 8.60
-6 -3 0 334.87 23.30
6 3 0 296.87 14.10
6 3 0 305.87 21.70
6 3 0 322.47 20.50
-7 -3 0 186.98 30.60
7 3 0 170.88 16.40
7 3 0 173.68 9.60
7 3 0 167.58 17.10
-8 -3 0 284.57 25.10
8 3 0 274.17 23.40
8 3 0 257.27 21.30
-9 -3 0 33.40 10.80
9 3 0 38.60 10.00
9 3 0 36.60 9.00
-10 -3 0 55.89 15.40
10 3 0 32.50 14.40
10 3 0 69.09 14.40
11 -4 0 -5.30 5.50
11 -4 0 6.40 4.80
-11 4 0 10.80 7.90
10 -4 0 24.80 7.60
10 -4 0 12.10 8.90
-10 4 0 12.50 8.00
9 -4 0 96.69 16.00
9 -4 0 76.99 10.10
-9 4 0 83.59 15.90
8 -4 0 115.69 11.40
8 -4 0 129.59 15.00
-8 4 0 105.99 16.60
7 -4 0 341.57 18.30
7 -4 0 340.77 23.40
-7 4 0 366.16 24.10
6 -4 0 1.60 2.00
-6 4 0 2.80 3.00
5 -4 0 2.70 1.70
5 -4 0 -0.80 2.40
-5 4 0 4.70 2.90
4 -4 0 401.06 19.80
4 -4 0 402.56 13.80
4 -4 0 408.46 15.70
3 -4 0 4713.93 113.19
3 -4 0 4803.72 116.39
3 -4 0 4669.73 116.99
2 -4 0 38.90 4.90
2 -4 0 47.60 5.10
2 -4 0 50.99 5.20
1 -4 0 49.50 4.20
1 -4 0 58.09 5.40
1 -4 0 56.59 5.60
1 -4 0 53.69 3.30
0 -4 0 2097.29 53.29
0 -4 0 2185.08 57.49
0 -4 0 2084.89 55.69
0 4 0 2167.98 53.39
0 4 0 2058.99 51.59
-1 -4 0 2261.07 60.39
-1 -4 0 2281.37 60.69
1 4 0 2139.29 58.09
1 4 0 2275.57 59.29
-2 -4 0 25.60 4.90
-2 -4 0 32.70 5.30
-2 -4 0 35.50 5.70
2 4 0 18.90 3.60
2 4 0 27.40 4.10
-3 -4 0 549.54 24.90
3 4 0 538.55 21.90
3 4 0 519.15 21.00
3 4 0 557.54 24.60
-4 -4 0 42.70 8.40
4 4 0 44.10 7.00
4 4 0 47.30 8.70
4 4 0 46.50 5.80
-5 -4 0 377.46 23.60
5 4 0 348.67 19.90
5 4 0 341.27 22.00
5 4 0 331.77 16.70
-6 -4 0 800.12 39.30
6 4 0 810.32 35.50
6 4 0 841.62 29.60
6 4 0 797.32 38.80
-7 -4 0 672.33 37.50
7 4 0 614.74 24.10
7 4 0 607.14 34.90
7 4 0 647.74 33.30
-8 -4 0 -0.10 3.70
8 4 0 0.90 5.30
8 4 0 8.90 5.70
-9 -4 0 124.09 20.00
9 4 0 165.18 18.10
9 4 0 172.68 20.50
-10 -4 0 632.24 44.90
10 4 0 694.03 41.50
10 4 0 591.84 40.50
11 -5 0 32.80 9.00
11 -5 0 25.30 10.80
-11 5 0 28.30 10.60
10 -5 0 1.40 4.80
10 -5 0 0.20 3.20
-10 5 0 -6.80 5.20
9 -5 0 239.58 16.90
9 -5 0 224.58 21.90
-9 5 0 252.77 24.10
8 -5 0 -3.20 2.00
8 -5 0 11.60 5.30
-8 5 0 -1.00 4.90
7 -5 0 9.90 5.00
7 -5 0 24.80 5.20
-7 5 0 23.40 7.60
6 -5 0 446.66 17.60
6 -5 0 412.76 24.50
-6 5 0 416.26 25.00
-6 5 0 445.06 16.80
5 -5 0 402.96 21.80
5 -5 0 382.86 13.90
-5 5 0 379.26 22.10
4 -5 0 888.71 29.50
4 -5 0 868.51 32.80
3 -5 0 249.48 14.50
3 -5 0 251.87 13.90
3 -5 0 274.37 13.90
2 -5 0 25.90 5.10
2 -5 0 37.50 6.00
2 -5 0 30.00 4.70
1 -5 0 40.90 3.50
1 -5 0 43.10 5.40
1 -5 0 37.90 6.10
-1 5 0 51.49 4.60
0 -5 0 2160.48 59.89
0 -5 0 2167.68 56.69
0 -5 0 2269.87 61.99
0 5 0 2180.28 54.89
0 5 0 2241.98 56.99
-1 -5 0 6493.35 152.78
-1 -5 0 6244.58 154.88
-1 -5 0 6410.06 154.48
1 5 0 6484.85 153.08
1 5 0 6387.86 147.99
-2 -5 0 58.89 6.80
-2 -5 0 65.59 7.50
2 5 0 60.39 5.60
2 5 0 65.99 7.40
-3 -5 0 462.45 23.80
3 5 0 471.95 20.00
3 5 0 496.45 22.30
-4 -5 0 1013.70 41.50
4 5 0 1052.39 41.20
4 5 0 1030.00 37.20
4 5 0 1052.19 36.40
-5 -5 0 465.45 27.60
5 5 0 450.45 23.40
5 5 0 454.15 22.20
5 5 0 457.55 26.80
-6 -5 0 116.99 14.90
6 5 0 117.29 14.40
6 5 0 113.19 12.40
6 5 0 110.69 10.50
-7 -5 0 14.70 7.60
7 5 0 40.70 7.20
7 5 0 33.80 9.00
7 5 0 41.50 10.60
-8 -5 0 213.98 23.50
8 5 0 212.58 21.80
8 5 0 236.58 21.00
-9 -5 0 24.00 18.80
9 5 0 45.90 13.30
9 5 0 28.80 9.10
-10 -5 0 12.30 9.20
11 -6 0 34.10 7.50
11 -6 0 25.60 10.30
-11 6 0 11.60 10.00
10 -6 0 12.60 8.90
10 -6 0 17.20 5.10
-10 6 0 49.50 14.10
9 -6 0 85.89 9.10
9 -6 0 86.49 15.10
-9 6 0 46.40 12.30
8 -6 0 54.09 12.50
8 -6 0 80.09 7.70
-8 6 0 46.50 11.00
7 -6 0 84.99 13.80
7 -6 0 75.19 6.50
-7 6 0 90.19 14.20
-7 6 0 78.69 6.80
6 -6 0 120.69 13.00
6 -6 0 121.69 6.60
-6 6 0 118.19 9.00
-6 6 0 119.39 13.30
5 -6 0 91.19 9.90
5 -6 0 108.09 11.60
4 -6 0 23.40 5.40
4 -6 0 14.90 6.20
4 -6 0 27.50 5.40
3 -6 0 34.60 5.60
3 -6 0 40.60 6.70
3 -6 0 39.60 7.10
2 -6 0 241.18 12.60
2 -6 0 250.77 14.80
2 -6 0 245.68 14.80
1 -6 0 390.66 14.20
1 -6 0 394.46 18.80
1 -6 0 393.26 19.70
-1 6 0 389.56 15.50
0 -6 0 58.39 6.80
0 -6 0 35.60 6.20
0 -6 0 58.99 5.70
0 6 0 55.69 5.00
-1 -6 0 1.80 2.30
-1 -6 0 4.90 2.40
-1 -6 0 0.20 1.50
1 6 0 0.90 1.50
1 6 0 -1.10 1.30
-2 -6 0 30.80 6.20
-2 -6 0 32.20 6.40
2 6 0 26.70 4.40
2 6 0 28.30 5.20
-3 -6 0 235.68 24.80
-3 -6 0 241.48 17.60
3 6 0 281.97 17.50
3 6 0 305.17 19.00
3 6 0 283.77 14.70
-4 -6 0 19.20 6.20
4 6 0 22.60 6.80
4 6 0 29.70 6.70
-5 -6 0 39.20 9.30
5 6 0 54.19 9.10
5 6 0 42.80 8.40
5 6 0 45.50 8.40
-6 -6 0 -4.30 3.80
6 6 0 0.70 3.80
6 6 0 4.80 4.10
-7 -6 0 49.90 12.20
7 6 0 55.09 14.10
7 6 0 77.99 10.20
7 6 0 59.49 11.30
-8 -6 0 26.50 8.90
8 6 0 20.80 7.50
8 6 0 30.70 9.60
8 6 0 32.70 11.00
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3 -9 8 280.37 24.40
3 -9 8 279.07 20.30
3 -9 8 266.17 20.30
3 -9 8 285.87 18.20
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4 -9 8 31.10 9.70
4 -9 8 28.20 6.90
4 -9 8 26.70 7.10
-5 9 -8 15.20 7.90
5 -9 8 20.40 7.50
5 -9 8 30.00 10.90
5 -9 8 23.20 7.50
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6 -9 8 17.20 7.20
6 -9 8 14.20 5.60
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7 -9 8 24.90 7.40
9 8 -8 151.18 23.30
9 8 -8 126.59 19.00
-9 -8 8 147.69 23.30
8 8 -8 22.90 8.80
8 8 -8 13.90 8.40
-8 -8 8 27.90 11.90
7 8 -8 58.99 13.50
7 8 -8 70.59 13.50
-7 -8 8 98.39 16.20
6 8 -8 318.57 27.00
6 8 -8 324.27 25.50
-6 -8 8 323.47 27.20
5 8 -8 49.70 11.60
5 8 -8 48.00 11.90
-5 -8 8 33.10 9.80
4 8 -8 -0.70 4.00
4 8 -8 8.10 4.70
-4 -8 8 8.10 5.40
-4 -8 8 9.90 6.60
3 8 -8 50.09 10.90
-3 -8 8 67.89 14.80
-3 -8 8 55.49 9.90
-2 -8 8 93.79 12.20
-2 -8 8 98.89 13.70
-2 -8 8 97.09 12.60
1 8 -8 278.07 21.50
-1 -8 8 276.47 21.30
-1 -8 8 255.17 19.60
-1 -8 8 238.68 21.70
0 8 -8 36.80 8.70
0 -8 8 17.40 8.10
0 -8 8 18.80 5.70
0 -8 8 35.70 4.50
0 -8 8 24.80 6.20
-1 8 -8 31.90 8.90
1 -8 8 19.50 5.80
1 -8 8 19.20 7.40
1 -8 8 25.70 5.70
-2 8 -8 5.80 4.60
2 -8 8 -5.70 2.10
2 -8 8 -5.70 3.90
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2 -8 8 -0.10 3.20
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3 -8 8 33.80 8.00
3 -8 8 30.70 8.20
3 -8 8 43.20 8.70
3 -8 8 40.60 11.00
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4 -8 8 187.08 16.90
4 -8 8 182.78 19.30
4 -8 8 187.58 16.80
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5 -8 8 16.70 6.50
5 -8 8 16.30 7.10
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6 -8 8 17.70 8.60
6 -8 8 12.50 7.60
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7 -8 8 154.28 25.30
7 -8 8 190.18 19.00
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10 7 -8 49.00 13.10
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9 7 -8 1.80 6.60
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-7 -7 8 3.10 6.00
6 7 -8 213.68 19.60
6 7 -8 209.58 20.80
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-6 -7 8 185.38 12.30
5 7 -8 428.06 29.00
5 7 -8 493.85 30.50
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-5 -7 8 455.95 17.30
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-4 -7 8 8.10 5.00
-4 -7 8 16.30 6.50
3 7 -8 58.59 11.50
-3 -7 8 52.29 11.30
-3 -7 8 54.29 10.20
2 7 -8 136.39 14.50
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1 7 -8 58.79 11.00
-1 -7 8 43.10 9.10
-1 -7 8 62.09 5.50
-1 -7 8 57.89 10.00
-1 -7 8 47.10 8.90
0 7 -8 170.38 16.20
0 -7 8 176.88 14.70
0 -7 8 142.29 14.00
0 -7 8 161.38 10.00
0 -7 8 149.19 14.90
-1 7 -8 26.70 7.20
1 -7 8 40.50 9.30
1 -7 8 42.40 9.40
1 -7 8 16.70 7.80
1 -7 8 24.50 5.80
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2 -7 8 27.30 7.90
2 -7 8 32.20 7.80
2 -7 8 31.20 7.50
2 -7 8 25.70 5.90
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3 -7 8 24.00 6.20
3 -7 8 27.10 6.70
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5 6 -8 40.80 9.50
5 6 -8 40.10 9.30
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-4 -6 8 12.00 6.50
-4 -6 8 4.50 2.60
3 6 -8 334.77 23.40
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-3 -6 8 352.26 22.10
2 6 -8 13.50 5.20
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-2 -6 8 13.40 4.80
-2 -6 8 3.20 3.10
1 6 -8 11.00 4.70
-1 -6 8 10.80 3.10
-1 -6 8 4.90 3.90
-1 -6 8 9.40 4.30
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0 -6 8 46.80 9.10
0 -6 8 23.70 6.40
0 -6 8 24.00 5.00
0 -6 8 29.70 6.70
-1 6 -8 3.50 3.90
1 -6 8 8.40 3.90
1 -6 8 9.00 4.50
1 -6 8 20.20 5.90
1 -6 8 4.90 4.20
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2 -6 8 37.10 8.10
2 -6 8 43.00 9.10
2 -6 8 42.80 8.90
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3 -6 8 149.99 14.00
3 -6 8 134.49 16.20
3 -6 8 147.09 16.00
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4 -6 8 111.09 13.50
4 -6 8 115.59 13.80
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5 -6 8 41.20 9.60
5 -6 8 52.49 10.90
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6 -6 8 6.20 6.00
7 -6 8 15.30 5.70
7 -6 8 8.00 8.10
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10 5 -8 173.08 17.90
10 5 -8 175.78 17.80
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9 5 -8 178.78 20.80
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8 5 -8 18.20 7.10
8 5 -8 6.20 6.20
-8 -5 8 4.00 5.60
7 5 -8 15.60 5.60
7 5 -8 34.10 8.90
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6 5 -8 32.10 9.10
6 5 -8 37.50 9.10
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5 5 -8 -0.30 3.00
5 5 -8 2.10 4.90
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-5 -5 8 9.80 3.80
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-4 -5 8 34.90 7.60
-4 -5 8 49.00 10.40
3 5 -8 12.60 5.60
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-3 -5 8 6.90 4.40
-3 -5 8 4.20 2.80
2 5 -8 21.90 6.20
-2 -5 8 28.40 4.90
-2 -5 8 15.70 5.10
-2 -5 8 22.90 6.40
1 5 -8 11.90 5.10
-1 -5 8 7.40 3.40
-1 -5 8 4.10 3.50
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0 -5 8 146.59 13.10
0 -5 8 136.69 10.60
0 -5 8 143.99 13.80
-1 5 -8 83.69 10.80
1 -5 8 81.29 10.40
1 -5 8 81.39 10.70
1 -5 8 77.29 9.20
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2 -5 8 42.90 8.00
2 -5 8 53.79 10.00
2 -5 8 47.70 9.30
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3 -5 8 58.39 9.90
3 -5 8 50.69 9.90
3 -5 8 65.49 10.80
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4 -5 8 17.60 5.80
4 -5 8 26.90 7.80
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5 -5 8 -1.80 3.40
5 -5 8 7.10 6.30
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6 -5 8 34.10 9.60
6 -5 8 31.70 9.90
7 -5 8 3.80 5.90
7 -5 8 9.10 8.50
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8 -5 8 44.90 11.90
8 -5 8 54.89 14.40
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11 4 -8 56.99 13.50
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10 4 -8 41.70 13.20
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9 4 -8 51.59 12.50
9 4 -8 78.29 12.70
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8 4 -8 331.87 23.60
8 4 -8 341.87 26.50
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7 4 -8 -0.50 3.10
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7 4 -8 4.90 4.50
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6 4 -8 132.79 14.90
6 4 -8 116.29 13.30
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-6 -4 8 122.59 11.80
5 4 -8 235.18 19.00
5 4 -8 226.08 18.70
-5 -4 8 236.98 19.50
-5 -4 8 241.18 17.60
4 4 -8 308.97 21.40
-4 -4 8 309.67 21.90
-4 -4 8 310.47 19.20
-4 -4 8 309.87 16.60
3 4 -8 854.71 37.70
-3 -4 8 839.02 37.20
-3 -4 8 838.22 30.20
-3 -4 8 848.32 33.50
2 4 -8 7.00 3.30
-2 -4 8 3.40 3.10
-2 -4 8 -2.70 2.00
-2 -4 8 3.20 3.30
1 4 -8 25.10 6.70
-1 -4 8 30.00 5.70
-1 -4 8 22.80 6.10
-1 -4 8 21.40 5.60
0 4 -8 363.36 22.00
0 -4 8 350.56 22.00
0 -4 8 361.76 20.10
-1 4 -8 156.38 14.00
1 -4 8 171.08 14.00
1 -4 8 172.38 13.40
1 -4 8 147.49 14.50
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2 -4 8 438.76 24.90
2 -4 8 422.76 23.50
2 -4 8 418.06 25.50
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3 -4 8 3.00 3.00
3 -4 8 1.00 3.60
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-4 4 -8 154.58 12.70
4 -4 8 193.78 21.90
4 -4 8 184.68 18.50
-5 4 -8 69.49 7.90
-5 4 -8 64.39 13.40
5 -4 8 69.19 13.60
5 -4 8 51.89 12.00
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6 -4 8 147.49 17.70
6 -4 8 163.38 19.10
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7 -4 8 15.40 8.30
7 -4 8 1.50 7.70
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8 -4 8 -5.40 4.40
8 -4 8 -1.90 8.40
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11 3 -8 171.78 21.40
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10 3 -8 1.70 6.00
10 3 -8 -5.00 4.70
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9 3 -8 28.40 7.80
9 3 -8 10.50 7.20
9 3 -8 15.50 7.20
-9 -3 8 4.60 6.20
8 3 -8 640.64 33.30
8 3 -8 612.94 54.09
8 3 -8 604.74 31.90
-8 -3 8 659.83 39.70
7 3 -8 17.70 6.10
7 3 -8 19.50 6.30
7 3 -8 33.80 7.50
-7 -3 8 17.80 6.40
6 3 -8 15.50 5.50
6 3 -8 8.40 4.60
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5 3 -8 317.07 21.60
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-5 -3 8 327.07 22.30
-5 -3 8 296.67 18.10
4 3 -8 33.90 7.50
-4 -3 8 28.40 6.60
-4 -3 8 45.10 7.70
-4 -3 8 53.79 8.40
3 3 -8 51.69 9.90
-3 -3 8 48.30 7.60
-3 -3 8 56.19 7.30
2 3 -8 1774.22 59.59
-2 -3 8 1804.62 53.79
-2 -3 8 1811.92 60.49
-2 -3 8 1826.12 54.59
1 3 -8 252.47 17.70
-1 -3 8 237.78 17.50
-1 -3 8 218.98 14.60
-1 -3 8 226.78 14.20
0 3 -8 72.09 10.90
0 -3 8 66.79 8.60
0 -3 8 50.69 9.10
0 -3 8 46.80 7.80
-1 3 -8 50.89 9.00
1 -3 8 53.09 9.00
1 -3 8 55.29 10.40
1 -3 8 62.09 8.20
-2 3 -8 302.07 18.40
2 -3 8 251.27 19.40
2 -3 8 267.37 19.00
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3 -3 8 1222.38 48.90
3 -3 8 1221.68 49.99
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4 -3 8 525.45 30.90
4 -3 8 482.05 33.10
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5 -3 8 30.50 7.80
5 -3 8 5.70 6.60
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6 -3 8 440.96 32.30
6 -3 8 462.25 32.10
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7 -3 8 100.59 17.80
7 -3 8 85.89 27.60
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8 -3 8 48.70 12.90
8 -3 8 69.09 16.00
11 2 -8 33.40 9.30
11 2 -8 34.70 11.10
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10 2 -8 58.29 10.30
10 2 -8 80.39 14.10
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9 2 -8 323.77 26.50
9 2 -8 354.96 24.90
9 2 -8 334.17 22.40
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8 2 -8 161.68 15.30
8 2 -8 146.69 16.90
8 2 -8 141.09 14.90
-8 -2 8 125.19 14.80
7 2 -8 51.09 8.90
7 2 -8 30.20 8.40
7 2 -8 42.70 9.00
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5 2 -8 106.19 12.20
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-5 -2 8 114.19 12.00
-5 -2 8 116.19 11.00
4 2 -8 520.95 27.40
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3 2 -8 139.49 13.50
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-3 -2 8 132.59 12.40
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2 2 -8 2529.55 75.49
-2 -2 8 2479.55 74.89
-2 -2 8 2547.84 66.09
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1 2 -8 211.48 16.40
-1 -2 8 212.78 15.00
-1 -2 8 238.18 13.20
-1 -2 8 225.68 17.00
0 2 -8 810.02 34.10
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0 -2 8 786.02 35.00
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1 -2 8 204.18 15.90
1 -2 8 198.98 17.00
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8 1 -8 187.28 16.60
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7 1 -8 80.29 12.80
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1 1 -8 997.40 39.20
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0 1 -8 15.50 5.20
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1 -1 8 119.59 13.00
1 -1 8 95.19 11.30
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7 8 -9 253.17 23.80
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6 8 -9 52.29 12.90
6 8 -9 69.19 14.30
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5 8 -9 -6.30 3.10
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-3 -8 9 2.40 4.50
2 8 -9 6.40 4.50
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0 8 -9 27.00 8.00
0 -8 9 11.30 6.20
0 -8 9 29.40 5.40
0 -8 9 19.30 5.30
-1 8 -9 -6.10 4.50
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3 -8 9 31.60 9.80
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4 -8 9 6.40 5.30
4 -8 9 -1.00 4.70
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5 -8 9 16.60 7.30
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6 -8 9 -6.20 5.20
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8 7 -9 72.19 14.20
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7 7 -9 6.20 4.70
7 7 -9 -8.50 4.20
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6 7 -9 9.50 6.10
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5 7 -9 6.10 6.00
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4 7 -9 202.88 19.30
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3 7 -9 18.80 6.00
-3 -7 9 12.10 5.10
-3 -7 9 20.10 7.00
2 7 -9 86.19 19.60
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1 7 -9 7.90 5.60
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0 -7 9 15.70 6.10
0 -7 9 18.80 4.70
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1 -7 9 92.79 25.30
1 -7 9 78.99 15.10
1 -7 9 73.09 12.30
1 -7 9 94.29 9.70
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4 -7 9 87.89 13.90
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5 -7 9 10.90 6.60
5 -7 9 12.60 6.60
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6 -7 9 15.30 7.00
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7 -7 9 43.00 10.10
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8 6 -9 142.19 16.70
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7 6 -9 112.19 14.70
7 6 -9 59.79 12.80
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6 6 -9 9.60 6.90
6 6 -9 27.30 9.10
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-5 -6 9 68.89 12.10
4 6 -9 -0.70 5.50
-4 -6 9 -5.40 2.40
-4 -6 9 0.40 2.90
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3 6 -9 738.53 38.10
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-3 -6 9 839.72 39.40
-3 -6 9 769.92 26.90
2 6 -9 169.48 16.70
-2 -6 9 156.98 14.70
-2 -6 9 161.18 10.50
-2 -6 9 146.19 15.50
1 6 -9 47.80 9.50
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-1 -6 9 44.30 7.10
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0 6 -9 166.38 16.20
0 -6 9 170.88 15.50
0 -6 9 167.98 16.20
0 -6 9 191.58 17.20
-1 6 -9 13.60 5.40
1 -6 9 4.00 3.30
1 -6 9 1.00 5.00
1 -6 9 -2.40 2.80
1 -6 9 2.00 2.90
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2 -6 9 41.30 9.90
2 -6 9 42.30 8.60
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3 -6 9 31.00 7.90
3 -6 9 28.20 7.50
3 -6 9 28.10 8.00
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4 -6 9 37.30 9.50
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5 -6 9 -0.60 5.10
5 -6 9 -0.50 4.00
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6 -6 9 9.40 9.20
6 -6 9 5.60 6.20
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7 -6 9 56.29 14.20
7 -6 9 47.70 12.60
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9 5 -9 -8.40 4.90
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7 5 -9 14.50 6.10
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-7 -5 9 24.00 6.60
6 5 -9 12.40 6.60
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-6 -5 9 12.50 5.80
5 5 -9 37.90 9.60
-5 -5 9 43.20 9.60
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-4 -5 9 116.29 12.80
-4 -5 9 148.09 11.10
-4 -5 9 166.38 16.30
3 5 -9 59.49 10.70
-3 -5 9 65.69 10.80
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2 5 -9 1.50 3.60
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-2 -5 9 0.90 3.30
1 5 -9 177.08 16.60
-1 -5 9 183.18 16.80
-1 -5 9 183.38 12.70
-1 -5 9 192.78 15.40
0 5 -9 234.28 18.50
0 -5 9 232.98 15.40
0 -5 9 206.98 18.00
0 -5 9 213.28 16.20
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1 -5 9 256.37 20.00
1 -5 9 226.58 18.00
1 -5 9 274.97 17.90
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2 -5 9 0.80 3.00
2 -5 9 6.10 5.00
2 -5 9 11.40 5.20
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3 -5 9 1.80 4.00
3 -5 9 5.90 3.40
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4 -5 9 348.27 25.80
4 -5 9 365.86 25.70
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5 -5 9 2.90 4.10
5 -5 9 -0.60 3.30
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6 -5 9 5.90 4.80
6 -5 9 -1.90 5.20
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7 -5 9 39.90 13.00
7 -5 9 22.80 8.90
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10 4 -9 224.28 20.90
10 4 -9 226.98 20.70
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9 4 -9 130.19 14.60
9 4 -9 113.39 19.00
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7 4 -9 441.66 29.00
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-7 -4 9 444.66 25.30
-7 -4 9 476.15 28.60
6 4 -9 627.64 33.80
-6 -4 9 557.14 33.60
-6 -4 9 567.04 27.70
-6 -4 9 554.44 29.70
5 4 -9 74.39 12.00
-5 -4 9 96.79 10.40
-5 -4 9 96.89 11.70
-5 -4 9 119.39 14.30
4 4 -9 69.59 11.90
-4 -4 9 97.49 12.40
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-4 -4 9 80.39 9.70
3 4 -9 8.80 4.10
-3 -4 9 9.60 5.40
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-3 -4 9 12.60 4.10
2 4 -9 193.28 16.50
-2 -4 9 193.58 14.30
-2 -4 9 170.58 16.00
1 4 -9 259.27 19.40
-1 -4 9 232.88 18.80
-1 -4 9 234.38 15.50
-1 -4 9 254.27 16.50
0 4 -9 54.99 10.20
0 -4 9 38.50 8.40
0 -4 9 50.59 8.20
0 -4 9 56.59 9.70
-1 4 -9 308.47 20.80
1 -4 9 302.97 22.00
1 -4 9 299.87 19.60
1 -4 9 316.77 20.10
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2 -4 9 20.40 6.70
2 -4 9 16.60 6.60
2 -4 9 18.90 6.10
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3 -4 9 549.05 30.70
3 -4 9 542.35 31.80
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-4 4 -9 228.78 16.60
4 -4 9 240.38 20.70
4 -4 9 267.17 21.80
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-5 4 -9 -4.10 4.40
5 -4 9 5.10 4.90
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6 -4 9 7.00 5.10
6 -4 9 7.70 6.80
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7 -4 9 26.50 9.40
7 -4 9 26.90 11.10
11 3 -9 45.50 11.60
11 3 -9 69.39 15.90
11 3 -9 65.99 17.70
-11 -3 9 95.79 17.20
10 3 -9 48.40 11.20
10 3 -9 52.59 12.90
10 3 -9 62.19 12.40
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9 3 -9 -2.80 5.30
9 3 -9 -4.70 4.10
9 3 -9 3.20 5.60
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8 3 -9 187.28 17.80
8 3 -9 176.78 18.90
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-7 -3 9 -2.30 4.70
-7 -3 9 4.30 4.50
-7 -3 9 18.20 5.10
6 3 -9 1505.45 58.09
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-6 -3 9 1521.25 53.19
-6 -3 9 1544.55 59.79
5 3 -9 8.30 4.50
-5 -3 9 4.70 3.90
-5 -3 9 4.90 3.10
-5 -3 9 -0.20 3.20
4 3 -9 393.46 25.30
-4 -3 9 408.36 21.70
-4 -3 9 395.36 20.80
-4 -3 9 392.46 24.70
3 3 -9 213.58 18.00
-3 -3 9 221.18 15.10
-3 -3 9 224.58 18.20
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2 3 -9 2.50 3.20
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-2 -3 9 4.20 3.30
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1 3 -9 107.19 12.50
-1 -3 9 104.09 10.60
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-1 -3 9 90.09 11.90
0 3 -9 145.69 14.20
0 -3 9 130.49 12.80
0 -3 9 127.99 11.50
0 -3 9 154.08 14.50
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1 -3 9 104.49 13.20
1 -3 9 99.69 11.80
1 -3 9 111.69 11.10
-2 3 -9 -2.10 2.50
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2 -3 9 5.00 4.10
2 -3 9 6.40 4.30
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3 -3 9 525.25 31.50
3 -3 9 482.35 37.80
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4 -3 9 57.09 11.90
4 -3 9 42.50 9.90
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5 -3 9 93.09 16.30
5 -3 9 91.69 15.90
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6 -3 9 -11.00 6.40
6 -3 9 -10.20 4.00
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7 -3 9 1.00 6.90
7 -3 9 17.00 8.20
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10 2 -9 24.40 8.60
10 2 -9 20.50 7.60
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9 2 -9 2.50 6.10
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-7 -2 9 267.87 21.90
-7 -2 9 290.27 21.20
6 2 -9 197.48 17.90
-6 -2 9 180.48 16.00
-6 -2 9 201.98 15.30
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5 2 -9 5.90 4.10
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-4 -2 9 137.79 10.80
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3 2 -9 2725.43 85.09
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2 2 -9 304.87 21.20
-2 -2 9 318.07 19.60
-2 -2 9 322.07 21.60
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1 2 -9 57.39 10.30
-1 -2 9 45.80 9.30
-1 -2 9 60.09 7.00
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0 -2 9 147.59 11.70
0 -2 9 160.48 15.20
0 -2 9 158.38 14.40
-1 2 -9 182.48 15.40
1 -2 9 177.98 16.70
1 -2 9 191.68 16.10
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2 -2 9 21.40 6.80
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3 -2 9 290.37 23.30
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-7 -1 9 28.70 7.10
-7 -1 9 17.80 6.10
-7 -1 9 35.80 7.60
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5 1 -9 11.50 4.20
-5 -1 9 9.00 4.20
-5 -1 9 16.60 5.60
-5 -1 9 10.30 3.70
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3 1 -9 177.18 16.10
-3 -1 9 194.58 15.50
-3 -1 9 180.58 10.20
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-2 -1 9 4916.71 132.99
-2 -1 9 4907.61 118.19
-2 -1 9 4900.81 130.19
1 1 -9 79.39 10.50
-1 -1 9 55.39 9.00
-1 -1 9 56.39 10.00
-1 -1 9 62.89 6.80
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0 1 -9 922.61 38.60
0 -1 9 862.61 39.40
0 -1 9 866.41 38.20
-1 1 -9 59.39 10.10
1 -1 9 65.79 11.80
1 -1 9 56.49 10.70
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3 -1 9 7.20 4.00
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5 -1 9 12.40 8.40
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1 0 -9 96.99 11.70
1 0 -9 80.29 6.40
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11 -1 -9 21.20 7.80
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10 -1 -9 141.99 15.40
-10 1 9 153.38 17.00
9 -1 -9 215.48 19.30
9 -1 -9 219.28 20.50
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8 -1 -9 3.40 3.50
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7 -1 -9 21.70 6.80
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-6 1 9 1194.68 49.30
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5 -1 -9 38.90 9.10
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-5 1 9 39.50 8.70
4 -1 -9 13.90 5.20
-4 1 9 24.90 6.10
-4 1 9 19.20 5.90
3 -1 -9 223.68 18.30
3 -1 -9 223.58 18.00
-3 1 9 229.68 17.20
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1 -1 -9 38.60 8.70
-1 1 9 39.30 8.60
0 -1 -9 806.62 26.30
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-1 -1 -9 237.18 14.20
-1 -1 -9 236.58 18.00
1 1 9 219.28 19.10
1 1 9 280.57 21.10
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2 1 9 293.77 23.40
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5 1 9 12.80 7.80
-6 -1 -9 38.00 10.30
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1 7 -11 28.20 9.30
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4 -7 11 81.59 18.60
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-8 -6 11 25.00 10.40
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1 2 -11 217.48 22.20
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1 1 -11 61.19 19.30
1 1 -11 59.49 6.90
-1 -1 11 69.49 12.20
-1 -1 11 59.69 11.50
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3 7 -15 13.20 8.90
-3 -7 15 3.80 6.40
-3 -7 15 14.80 10.10
-2 -7 15 25.80 10.50
-2 -7 15 25.40 8.60
1 7 -15 62.39 14.80
-1 -7 15 67.19 13.50
-1 -7 15 53.89 13.40
-1 -7 15 61.69 15.40
6 6 -15 -9.80 6.20
-6 -6 15 9.10 8.80
5 6 -15 36.10 12.30
-5 -6 15 15.00 9.80
-5 -6 15 29.00 11.90
4 6 -15 3.10 6.30
-4 -6 15 11.20 9.00
-4 -6 15 9.10 5.90
3 6 -15 10.40 8.40
-3 -6 15 20.20 7.30
-3 -6 15 -3.90 7.00
-3 -6 15 7.80 7.90
2 6 -15 41.20 11.40
-2 -6 15 47.50 12.60
-2 -6 15 55.89 11.70
-2 -6 15 61.39 12.40
1 6 -15 39.40 13.40
-1 -6 15 32.30 9.60
-1 -6 15 19.20 11.10
-1 -6 15 54.49 12.10
0 6 -15 5.10 7.90
0 -6 15 -0.40 10.30
0 -6 15 25.40 10.40
6 5 -15 -0.20 5.10
-6 -5 15 -2.80 7.80
5 5 -15 34.30 11.20
-5 -5 15 40.80 10.30
-5 -5 15 44.30 15.60
4 5 -15 15.10 7.00
-4 -5 15 5.00 7.00
-4 -5 15 2.20 6.90
3 5 -15 2.00 7.10
-3 -5 15 -1.90 6.30
2 5 -15 46.60 12.60
-2 -5 15 60.09 13.00
-2 -5 15 28.10 10.80
-2 -5 15 52.29 15.30
1 5 -15 6.70 6.50
-1 -5 15 9.80 7.80
-1 -5 15 14.40 9.10
0 5 -15 117.99 19.30
0 5 -15 108.69 16.20
0 -5 15 117.39 18.60
0 -5 15 82.19 18.70
7 4 -15 -2.10 5.90
-7 -4 15 26.20 10.90
6 4 -15 91.69 19.40
-6 -4 15 87.69 15.60
5 4 -15 11.60 6.90
-5 -4 15 9.30 8.10
4 4 -15 96.89 18.20
-4 -4 15 63.49 12.80
-4 -4 15 82.79 17.40
3 4 -15 6.60 7.60
-3 -4 15 20.70 8.10
-3 -4 15 15.80 9.10
2 4 -15 -1.90 5.70
-2 -4 15 -17.80 7.60
-2 -4 15 -12.00 6.50
1 4 -15 0.80 6.50
-1 -4 15 -4.10 6.00
-1 -4 15 -0.90 8.50
0 4 -15 5.60 7.30
0 -4 15 -0.20 7.80
7 3 -15 18.80 9.40
-7 -3 15 8.50 8.70
6 3 -15 9.10 8.10
-6 -3 15 21.00 9.20
5 3 -15 2.40 5.40
-5 -3 15 1.90 6.80
4 3 -15 4.20 5.90
-4 -3 15 0.40 7.30
3 3 -15 37.90 12.30
-3 -3 15 24.80 9.50
-3 -3 15 5.80 15.30
2 3 -15 -3.30 5.40
-2 -3 15 4.40 6.00
-2 -3 15 17.90 9.90
1 3 -15 165.68 21.40
-1 -3 15 121.59 20.00
-1 -3 15 92.69 17.40
0 3 -15 12.90 9.30
0 -3 15 8.60 10.00
0 -3 15 17.20 10.20
7 2 -15 37.00 10.70
-7 -2 15 12.40 8.00
6 2 -15 -13.10 6.30
-6 -2 15 8.60 8.10
5 2 -15 36.70 12.90
-5 -2 15 14.50 8.30
4 2 -15 190.88 22.40
-4 -2 15 213.18 21.90
3 2 -15 35.00 10.90
-3 -2 15 10.80 8.20
2 2 -15 6.20 8.20
-2 -2 15 -1.60 6.80
1 2 -15 20.40 9.00
-1 -2 15 -0.80 14.00
-1 -2 15 15.60 10.80
0 2 -15 22.80 9.10
0 -2 15 11.70 9.10
0 -2 15 12.60 8.50
7 1 -15 22.40 9.10
-7 -1 15 11.90 9.10
6 1 -15 1.80 9.10
-6 -1 15 38.80 13.60
5 1 -15 8.50 7.60
-5 -1 15 4.70 7.50
4 1 -15 6.60 6.50
-4 -1 15 6.90 7.30
3 1 -15 22.50 9.30
-3 -1 15 28.10 11.00
2 1 -15 0.00 6.20
1 1 -15 216.58 23.20
-1 -1 15 166.68 21.30
0 1 -15 16.00 8.30
0 -1 15 -5.70 6.40
7 0 -15 48.30 14.10
-7 0 15 39.10 11.10
6 0 -15 36.30 13.20
-6 0 15 12.00 8.10
5 0 -15 13.70 8.50
-5 0 15 -10.20 7.30
4 0 -15 27.70 9.00
-4 0 15 39.90 15.30
3 0 -15 -9.20 5.90
-3 0 15 7.50 7.10
2 0 -15 -4.90 5.70
-2 0 15 2.30 5.40
1 0 -15 2.10 6.90
-1 0 15 31.40 12.30
0 0 -15 1.20 7.50
0 0 15 4.70 6.70
7 -1 -15 26.00 10.50
-7 1 15 15.60 9.70
6 -1 -15 20.70 10.40
-6 1 15 43.50 12.40
5 -1 -15 83.39 17.60
-5 1 15 136.19 22.00
4 -1 -15 26.00 10.80
-4 1 15 45.60 12.40
3 -1 -15 9.60 9.00
-3 1 15 6.50 8.70
2 -1 -15 48.10 12.90
-2 1 15 47.70 12.90
1 -1 -15 37.10 11.20
-1 1 15 32.30 10.70
6 -2 -15 39.40 13.50
-6 2 15 7.40 9.40
5 -2 -15 61.29 16.00
-5 2 15 42.10 13.00
4 -2 -15 -3.30 6.30
-4 2 15 8.80 6.70
3 -2 -15 27.70 9.40
-3 2 15 10.10 7.80
2 -2 -15 10.20 6.10
-2 2 15 8.40 8.30
5 -3 -15 66.79 16.70
-5 3 15 49.00 14.80
4 -3 -15 31.00 14.10
-4 3 15 55.79 15.40
3 -3 -15 66.29 16.50
-3 3 15 60.89 16.70
4 4 -16 26.60 10.80
-4 -4 16 16.40 9.10
3 4 -16 2.90 8.50
-3 -4 16 13.20 9.80
5 3 -16 401.36 34.80
4 3 -16 110.59 21.30
3 3 -16 11.90 8.40
-3 -3 16 38.10 11.00
5 2 -16 2.50 7.20
-5 -2 16 8.00 8.70
4 2 -16 57.29 14.00
-4 -2 16 80.09 16.70
3 2 -16 6.50 7.90
-3 -2 16 -6.80 6.80
5 1 -16 8.10 7.30
-5 -1 16 22.40 10.30
4 1 -16 0.10 6.80
-4 -1 16 -3.00 6.30
3 1 -16 -3.20 6.90
-3 -1 16 -13.60 7.10
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 21048
_shelx_res_file
;
TITL T429 in P-1
CELL 0.71073 8.0218 10.2278 10.6714 98.8503 108.0048 96.3852
ZERR 2.000 0.0002 0.0003 0.0003 0.0007 0.0007 0.0006
LATT 1
SFAC C H N O CL
UNIT 34 28 6 8 2
TEMP -173.0
SIZE 0.15 0.20 0.25
OMIT 0 0 1
OMIT 0 1 0
OMIT -1 -3 3
OMIT 3 1 1
OMIT 1 0 0
OMIT -1 1 4
OMIT -1 -6 9
OMIT 4 -11 2
OMIT 1 2 0
L.S. 12
BOND $H
ACTA
CONF
EQIV $1 -x, -y, -z+1
HTAB N1 O4_$1
EQIV $2 -x, -y+1, -z+1
HTAB N2 Cl1_$2
HTAB N2 O4_$2
HTAB C11 O2
WGHT 0.036600 0.418700
FVAR 1.25048
CL1 5 -0.007861 0.622964 0.869423 11.00000 0.01877 0.03980 =
0.03543 -0.01772 0.00875 0.00475
O1 4 0.205644 0.576392 0.666926 11.00000 0.02103 0.01160 =
0.01568 0.00277 0.00602 0.00664
O2 4 0.348268 0.395012 1.016020 11.00000 0.02925 0.02062 =
0.01398 0.00133 0.00642 -0.00038
O3 4 0.242689 0.200823 0.866493 11.00000 0.02441 0.01269 =
0.01497 0.00423 0.00674 0.00437
O4 4 -0.014099 0.181032 0.547813 11.00000 0.01283 0.01213 =
0.01964 0.00145 0.00291 0.00266
N1 3 0.227302 0.071598 0.585255 11.00000 0.01457 0.00919 =
0.01714 0.00060 0.00324 0.00298
H1 2 0.171256 -0.007544 0.547218 11.00000 -1.20000
N2 3 0.201557 0.584926 0.459187 11.00000 0.02638 0.01540 =
0.01965 0.00799 0.00995 0.00993
H2A 2 0.198352 0.548377 0.381862 11.00000 -1.20000
H2B 2 0.157578 0.660117 0.471364 11.00000 -1.20000
C1 1 0.146774 0.180254 0.591905 11.00000 0.01387 0.01030 =
0.01277 0.00201 0.00406 0.00218
C2 1 0.231799 0.511720 0.555105 11.00000 0.01372 0.01236 =
0.01566 0.00326 0.00518 0.00318
C3 1 0.285493 0.389961 0.549200 11.00000 0.01518 0.01136 =
0.01370 0.00303 0.00546 0.00365
C4 1 0.293130 0.307482 0.656699 11.00000 0.01255 0.00907 =
0.01294 0.00212 0.00438 0.00286
C5 1 0.270190 0.392500 0.777591 11.00000 0.01144 0.01235 =
0.01208 0.00088 0.00367 0.00210
C6 1 0.235270 0.517487 0.777294 11.00000 0.01355 0.01305 =
0.01345 0.00100 0.00320 0.00285
C7 1 0.322378 0.332664 0.432953 11.00000 0.02327 0.01738 =
0.01775 0.00794 0.00794 0.01006
N7 3 0.354716 0.285006 0.339682 11.00000 0.04608 0.03172 =
0.02234 0.01125 0.01701 0.02394
C8 1 0.292783 0.334591 0.900962 11.00000 0.01273 0.01437 =
0.01564 0.00294 0.00594 0.00282
C9 1 0.263230 0.129984 0.977577 11.00000 0.03621 0.01965 =
0.01948 0.00975 0.01336 0.00907
AFIX 23
H9A 2 0.175085 0.149147 1.022531 11.00000 -1.20000
H9B 2 0.383963 0.158775 1.044640 11.00000 -1.20000
AFIX 0
C10 1 0.234024 -0.016753 0.918745 11.00000 0.05275 0.01815 =
0.02927 0.01107 0.01627 0.01060
AFIX 137
H10A 2 0.241867 -0.068371 0.989897 11.00000 -1.50000
H10B 2 0.325088 -0.034849 0.877867 11.00000 -1.50000
H10C 2 0.116003 -0.043070 0.849970 11.00000 -1.50000
AFIX 0
C11 1 0.219877 0.613864 0.891020 11.00000 0.01817 0.01752 =
0.01691 -0.00319 0.00286 0.00646
AFIX 23
H11A 2 0.284311 0.703893 0.895973 11.00000 -1.20000
H11B 2 0.275198 0.584801 0.976510 11.00000 -1.20000
AFIX 0
C12 1 0.412769 0.105607 0.647347 11.00000 0.01422 0.01374 =
0.01357 0.00274 0.00454 0.00472
C13 1 0.537354 0.020740 0.665176 11.00000 0.02196 0.01706 =
0.01735 0.00347 0.00711 0.01059
AFIX 43
H13 2 0.503653 -0.073705 0.634869 11.00000 -1.20000
AFIX 0
C14 1 0.715022 0.080608 0.729868 11.00000 0.01937 0.02700 =
0.01706 0.00561 0.00658 0.01308
AFIX 43
H14 2 0.804374 0.025547 0.743121 11.00000 -1.20000
AFIX 0
C15 1 0.764638 0.218936 0.775465 11.00000 0.01297 0.02876 =
0.01570 0.00490 0.00486 0.00653
AFIX 43
H15 2 0.886614 0.256822 0.818937 11.00000 -1.20000
AFIX 0
C16 1 0.635763 0.302417 0.757583 11.00000 0.01453 0.01845 =
0.01284 0.00326 0.00555 0.00298
AFIX 43
H16 2 0.668372 0.396756 0.789255 11.00000 -1.20000
AFIX 0
C17 1 0.459550 0.243899 0.692536 11.00000 0.01357 0.01441 =
0.01105 0.00272 0.00502 0.00410
HKLF 4
REM T429 in P-1
REM R1 = 0.0444 for 4685 Fo > 4sig(Fo) and 0.0612 for all 5899 data
REM 236 parameters refined using 0 restraints
END
WGHT 0.0366 0.4187
REM Highest difference peak 0.435, deepest hole -0.628, 1-sigma level 0.064
Q1 1 0.2727 0.4522 0.5561 11.00000 0.05 0.43
Q2 1 0.0091 0.5613 0.8799 11.00000 0.05 0.43
Q3 1 0.2840 0.3695 0.8357 11.00000 0.05 0.42
Q4 1 0.2202 0.2465 0.6337 11.00000 0.05 0.38
Q5 1 0.2760 0.4632 0.7952 11.00000 0.05 0.37
Q6 1 0.2334 0.0569 0.9423 11.00000 0.05 0.37
Q7 1 0.6297 0.0595 0.6818 11.00000 0.05 0.36
Q8 1 0.5372 0.2734 0.7395 11.00000 0.05 0.36
Q9 1 0.1883 0.1239 0.5771 11.00000 0.05 0.35
Q10 1 0.2742 0.2387 0.3232 11.00000 0.05 0.35
Q11 1 0.4551 0.1773 0.6765 11.00000 0.05 0.34
Q12 1 0.2778 0.3574 0.7051 11.00000 0.05 0.34
Q13 1 0.2357 0.5584 0.8357 11.00000 0.05 0.33
Q14 1 0.3184 0.0889 0.6123 11.00000 0.05 0.31
Q15 1 0.2117 0.4401 0.7468 11.00000 0.05 0.31
Q16 1 0.2817 0.3470 0.5963 11.00000 0.05 0.30
Q17 1 0.3025 0.3707 0.4938 11.00000 0.05 0.30
Q18 1 0.4684 0.0574 0.6813 11.00000 0.05 0.29
Q19 1 0.2312 0.5384 0.5065 11.00000 0.05 0.27
Q20 1 0.3694 0.2742 0.6815 11.00000 0.05 0.26
;
_shelx_res_checksum 28376
_shelxl_version_number .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 -0.00786(5) 0.62296(4) 0.86942(4) 0.03426(11) Uani d 1 . .
O O1 0.20564(12) 0.57639(8) 0.66693(9) 0.01580(17) Uani d 1 . .
O O2 0.34827(14) 0.39501(10) 1.01602(9) 0.0221(2) Uani d 1 . .
O O3 0.24269(13) 0.20082(9) 0.86649(9) 0.01705(17) Uani d 1 . .
O O4 -0.01410(11) 0.18103(8) 0.54781(9) 0.01560(17) Uani d 1 . .
N N1 0.22730(14) 0.07160(10) 0.58525(11) 0.01426(19) Uani d 1 . .
H H1 0.171(2) -0.0075(17) 0.5472(17) 0.017 Uiso d 1 . .
N N2 0.20156(16) 0.58493(11) 0.45919(12) 0.0189(2) Uani d 1 . .
H H2A 0.198(2) 0.5484(18) 0.3819(19) 0.023 Uiso d 1 . .
H H2B 0.158(2) 0.6601(18) 0.4714(18) 0.023 Uiso d 1 . .
C C1 0.14677(15) 0.18025(11) 0.59191(11) 0.0124(2) Uani d 1 . .
C C2 0.23180(15) 0.51172(11) 0.55510(12) 0.0137(2) Uani d 1 . .
C C3 0.28549(15) 0.38996(11) 0.54920(12) 0.0131(2) Uani d 1 . .
C C4 0.29313(15) 0.30748(11) 0.65670(11) 0.01141(19) Uani d 1 . .
C C5 0.27019(15) 0.39250(11) 0.77759(11) 0.01218(19) Uani d 1 . .
C C6 0.23527(15) 0.51749(12) 0.77729(12) 0.0138(2) Uani d 1 . .
C C7 0.32238(18) 0.33266(13) 0.43295(13) 0.0182(2) Uani d 1 . .
N N7 0.3547(2) 0.28501(14) 0.33968(13) 0.0300(3) Uani d 1 . .
C C8 0.29278(15) 0.33459(12) 0.90096(12) 0.0139(2) Uani d 1 . .
C C9 0.2632(2) 0.12998(14) 0.97758(14) 0.0231(3) Uani d 1 . .
H H9A 0.1751 0.1491 1.0225 0.028 Uiso calc 1 . .
H H9B 0.3840 0.1588 1.0446 0.028 Uiso calc 1 . .
C C10 0.2340(3) -0.01675(15) 0.91875(16) 0.0317(3) Uani d 1 . .
H H10A 0.2419 -0.0684 0.9899 0.048 Uiso calc 1 . .
H H10B 0.3251 -0.0348 0.8779 0.048 Uiso calc 1 . .
H H10C 0.1160 -0.0431 0.8500 0.048 Uiso calc 1 . .
C C11 0.21988(17) 0.61386(13) 0.89102(13) 0.0187(2) Uani d 1 . .
H H11A 0.2843 0.7039 0.8960 0.022 Uiso calc 1 . .
H H11B 0.2752 0.5848 0.9765 0.022 Uiso calc 1 . .
C C12 0.41277(15) 0.10561(12) 0.64735(12) 0.0137(2) Uani d 1 . .
C C13 0.53735(17) 0.02074(13) 0.66518(13) 0.0181(2) Uani d 1 . .
H H13 0.5037 -0.0737 0.6349 0.022 Uiso calc 1 . .
C C14 0.71502(17) 0.08061(14) 0.72987(13) 0.0201(2) Uani d 1 . .
H H14 0.8044 0.0255 0.7431 0.024 Uiso calc 1 . .
C C15 0.76464(16) 0.21894(14) 0.77546(13) 0.0188(2) Uani d 1 . .
H H15 0.8866 0.2568 0.8189 0.023 Uiso calc 1 . .
C C16 0.63576(16) 0.30242(12) 0.75758(12) 0.0150(2) Uani d 1 . .
H H16 0.6684 0.3968 0.7893 0.018 Uiso calc 1 . .
C C17 0.45955(15) 0.24390(12) 0.69254(11) 0.0126(2) 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 0.01877(16) 0.0398(2) 0.0354(2) 0.00475(13) 0.00875(14) -0.01772(16)
O1 0.0210(4) 0.0116(4) 0.0157(4) 0.0066(3) 0.0060(3) 0.0028(3)
O2 0.0293(5) 0.0206(4) 0.0140(4) -0.0004(4) 0.0064(4) 0.0013(3)
O3 0.0244(4) 0.0127(4) 0.0150(4) 0.0044(3) 0.0067(3) 0.0042(3)
O4 0.0128(4) 0.0121(4) 0.0196(4) 0.0027(3) 0.0029(3) 0.0014(3)
N1 0.0146(4) 0.0092(4) 0.0171(5) 0.0030(3) 0.0032(4) 0.0006(3)
N2 0.0264(6) 0.0154(5) 0.0196(5) 0.0099(4) 0.0099(4) 0.0080(4)
C1 0.0139(5) 0.0103(5) 0.0128(5) 0.0022(4) 0.0041(4) 0.0020(4)
C2 0.0137(5) 0.0124(5) 0.0157(5) 0.0032(4) 0.0052(4) 0.0033(4)
C3 0.0152(5) 0.0114(5) 0.0137(5) 0.0037(4) 0.0055(4) 0.0030(4)
C4 0.0125(5) 0.0091(4) 0.0129(5) 0.0029(4) 0.0044(4) 0.0021(4)
C5 0.0114(5) 0.0124(5) 0.0121(5) 0.0021(4) 0.0037(4) 0.0009(4)
C6 0.0136(5) 0.0130(5) 0.0135(5) 0.0029(4) 0.0032(4) 0.0010(4)
C7 0.0233(6) 0.0174(5) 0.0178(6) 0.0101(5) 0.0079(5) 0.0079(4)
N7 0.0461(8) 0.0317(6) 0.0223(6) 0.0239(6) 0.0170(6) 0.0113(5)
C8 0.0127(5) 0.0144(5) 0.0156(5) 0.0028(4) 0.0059(4) 0.0029(4)
C9 0.0362(7) 0.0196(6) 0.0195(6) 0.0091(5) 0.0134(5) 0.0097(5)
C10 0.0528(10) 0.0182(6) 0.0293(7) 0.0106(6) 0.0163(7) 0.0111(6)
C11 0.0182(5) 0.0175(5) 0.0169(5) 0.0065(4) 0.0029(4) -0.0032(4)
C12 0.0142(5) 0.0137(5) 0.0136(5) 0.0047(4) 0.0045(4) 0.0027(4)
C13 0.0220(6) 0.0171(5) 0.0173(6) 0.0106(4) 0.0071(5) 0.0035(4)
C14 0.0194(6) 0.0270(6) 0.0171(6) 0.0131(5) 0.0066(5) 0.0056(5)
C15 0.0130(5) 0.0288(6) 0.0157(5) 0.0065(4) 0.0049(4) 0.0049(5)
C16 0.0145(5) 0.0185(5) 0.0128(5) 0.0030(4) 0.0056(4) 0.0033(4)
C17 0.0136(5) 0.0144(5) 0.0111(5) 0.0041(4) 0.0050(4) 0.0027(4)
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'
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'
Cl Cl 0.1484 0.1585 '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 O1 C6 . . 119.01(9) ?
C8 O3 C9 . . 115.95(10) ?
C1 N1 C12 . . 111.77(10) ?
C1 N1 H1 . . 123.4(11) ?
C12 N1 H1 . . 124.8(11) ?
C2 N2 H2A . . 118.0(12) ?
C2 N2 H2B . . 119.3(11) ?
H2A N2 H2B . . 120.6(16) ?
O4 C1 N1 . . 126.32(11) ?
O4 C1 C4 . . 125.13(10) ?
N1 C1 C4 . . 108.42(9) ?
N2 C2 O1 . . 110.94(10) ?
N2 C2 C3 . . 127.13(11) ?
O1 C2 C3 . . 121.91(10) ?
C2 C3 C7 . . 118.87(11) ?
C2 C3 C4 . . 122.67(10) ?
C7 C3 C4 . . 118.26(10) ?
C5 C4 C3 . . 109.52(9) ?
C5 C4 C17 . . 112.86(9) ?
C3 C4 C17 . . 112.55(9) ?
C5 C4 C1 . . 113.49(9) ?
C3 C4 C1 . . 107.25(9) ?
C17 C4 C1 . . 100.85(9) ?
C6 C5 C8 . . 120.03(10) ?
C6 C5 C4 . . 121.88(10) ?
C8 C5 C4 . . 118.07(9) ?
C5 C6 O1 . . 123.81(11) ?
C5 C6 C11 . . 127.27(11) ?
O1 C6 C11 . . 108.91(10) ?
N7 C7 C3 . . 178.80(14) ?
O2 C8 O3 . . 123.11(11) ?
O2 C8 C5 . . 127.00(11) ?
O3 C8 C5 . . 109.89(10) ?
O3 C9 C10 . . 106.89(11) ?
O3 C9 H9A . . 110.3 ?
C10 C9 H9A . . 110.3 ?
O3 C9 H9B . . 110.3 ?
C10 C9 H9B . . 110.3 ?
H9A C9 H9B . . 108.6 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C6 C11 Cl1 . . 110.59(9) ?
C6 C11 H11A . . 109.5 ?
Cl1 C11 H11A . . 109.5 ?
C6 C11 H11B . . 109.5 ?
Cl1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 108.1 ?
C13 C12 C17 . . 122.36(11) ?
C13 C12 N1 . . 128.15(11) ?
C17 C12 N1 . . 109.49(10) ?
C12 C13 C14 . . 116.79(12) ?
C12 C13 H13 . . 121.6 ?
C14 C13 H13 . . 121.6 ?
C15 C14 C13 . . 121.72(11) ?
C15 C14 H14 . . 119.1 ?
C13 C14 H14 . . 119.1 ?
C14 C15 C16 . . 120.36(12) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C17 C16 C15 . . 118.24(11) ?
C17 C16 H16 . . 120.9 ?
C15 C16 H16 . . 120.9 ?
C16 C17 C12 . . 120.53(11) ?
C16 C17 C4 . . 130.24(11) ?
C12 C17 C4 . . 109.23(10) ?
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 C11 . 1.7842(13) ?
O1 C2 . 1.3595(15) ?
O1 C6 . 1.3725(14) ?
O2 C8 . 1.2063(15) ?
O3 C8 . 1.3417(14) ?
O3 C9 . 1.4586(15) ?
O4 C1 . 1.2308(14) ?
N1 C1 . 1.3495(14) ?
N1 C12 . 1.4064(15) ?
N1 H1 . 0.853(17) ?
N2 C2 . 1.3379(15) ?
N2 H2A . 0.843(19) ?
N2 H2B . 0.889(18) ?
C1 C4 . 1.5592(16) ?
C2 C3 . 1.3610(15) ?
C3 C7 . 1.4183(17) ?
C3 C4 . 1.5156(16) ?
C4 C5 . 1.5138(16) ?
C4 C17 . 1.5183(16) ?
C5 C6 . 1.3390(16) ?
C5 C8 . 1.4944(16) ?
C6 C11 . 1.4871(17) ?
C7 N7 . 1.1550(18) ?
C9 C10 . 1.497(2) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 C13 . 1.3837(16) ?
C12 C17 . 1.3907(16) ?
C13 C14 . 1.3966(19) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.393(2) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.3995(17) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.3840(16) ?
C16 H16 . 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
N1 H1 O4 2_556 0.853(17) 1.981(17) 2.8292(14) 173.0(17) yes
N2 H2B O4 2_566 0.887(18) 2.095(18) 2.9636(15) 166.0(17) yes
C11 H11B O2 . 0.99 2.15 2.9039(17) 131 yes
C13 H13 N7 2_656 0.95 2.56 3.333(2) 138 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
C12 N1 C1 O4 . . . . -179.07(12) ?
C12 N1 C1 C4 . . . . 4.71(13) ?
C6 O1 C2 N2 . . . . -178.30(10) ?
C6 O1 C2 C3 . . . . 0.39(17) ?
N2 C2 C3 C7 . . . . 2.90(19) ?
O1 C2 C3 C7 . . . . -175.56(11) ?
N2 C2 C3 C4 . . . . -171.94(12) ?
O1 C2 C3 C4 . . . . 9.61(18) ?
C2 C3 C4 C5 . . . . -11.44(15) ?
C7 C3 C4 C5 . . . . 173.69(10) ?
C2 C3 C4 C17 . . . . -137.85(12) ?
C7 C3 C4 C17 . . . . 47.28(14) ?
C2 C3 C4 C1 . . . . 112.13(12) ?
C7 C3 C4 C1 . . . . -62.74(13) ?
O4 C1 C4 C5 . . . . 58.07(15) ?
N1 C1 C4 C5 . . . . -125.66(10) ?
O4 C1 C4 C3 . . . . -63.02(15) ?
N1 C1 C4 C3 . . . . 113.24(10) ?
O4 C1 C4 C17 . . . . 179.05(11) ?
N1 C1 C4 C17 . . . . -4.69(12) ?
C3 C4 C5 C6 . . . . 4.62(15) ?
C17 C4 C5 C6 . . . . 130.85(11) ?
C1 C4 C5 C6 . . . . -115.19(12) ?
C3 C4 C5 C8 . . . . -173.65(9) ?
C17 C4 C5 C8 . . . . -47.42(13) ?
C1 C4 C5 C8 . . . . 66.54(13) ?
C8 C5 C6 O1 . . . . -177.31(10) ?
C4 C5 C6 O1 . . . . 4.46(18) ?
C8 C5 C6 C11 . . . . 1.96(18) ?
C4 C5 C6 C11 . . . . -176.28(11) ?
C2 O1 C6 C5 . . . . -7.59(17) ?
C2 O1 C6 C11 . . . . 173.03(10) ?
C9 O3 C8 O2 . . . . -1.51(17) ?
C9 O3 C8 C5 . . . . 178.03(10) ?
C6 C5 C8 O2 . . . . -29.78(18) ?
C4 C5 C8 O2 . . . . 148.52(12) ?
C6 C5 C8 O3 . . . . 150.69(11) ?
C4 C5 C8 O3 . . . . -31.00(14) ?
C8 O3 C9 C10 . . . . -169.29(12) ?
C5 C6 C11 Cl1 . . . . -103.28(13) ?
O1 C6 C11 Cl1 . . . . 76.07(11) ?
C1 N1 C12 C13 . . . . 176.98(12) ?
C1 N1 C12 C17 . . . . -2.67(14) ?
C17 C12 C13 C14 . . . . -0.81(18) ?
N1 C12 C13 C14 . . . . 179.59(12) ?
C12 C13 C14 C15 . . . . 0.58(19) ?
C13 C14 C15 C16 . . . . 0.2(2) ?
C14 C15 C16 C17 . . . . -0.69(18) ?
C15 C16 C17 C12 . . . . 0.48(17) ?
C15 C16 C17 C4 . . . . -178.77(11) ?
C13 C12 C17 C16 . . . . 0.29(18) ?
N1 C12 C17 C16 . . . . 179.96(10) ?
C13 C12 C17 C4 . . . . 179.68(11) ?
N1 C12 C17 C4 . . . . -0.65(13) ?
C5 C4 C17 C16 . . . . -56.14(16) ?
C3 C4 C17 C16 . . . . 68.46(15) ?
C1 C4 C17 C16 . . . . -177.56(12) ?
C5 C4 C17 C12 . . . . 124.55(10) ?
C3 C4 C17 C12 . . . . -110.86(11) ?
C1 C4 C17 C12 . . . . 3.13(12) ?
_cod_database_fobs_code 2243855