#------------------------------------------------------------------------------
#$Date: 2025-02-22 04:53:03 +0200 (Sat, 22 Feb 2025) $
#$Revision: 297833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312762.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_2312762
loop_
_publ_author_name
'Hribesh, Samira O.'
'Clegg, William'
'Harrington, Ross W.'
'Houlton, Andrew'
'Pike, Andrew R.'
_publ_section_title
;
Synthesis and crystal structure of a nickel(II) 2'-deoxy-6-thioguanosine
nitrate complex.
;
_journal_coeditor_code ZO3062
_journal_issue 3
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229625001500
_journal_volume 81
_journal_year 2025
_chemical_absolute_configuration ad
_chemical_formula_iupac '[Ni (C10 H13 N5 O3 S1)3] (N O3)2, 2H2 O'
_chemical_formula_moiety 'C30 H39 N15 Ni O9 S3 2+, 2(N O3 -), 2(H2 O)'
_chemical_formula_sum 'C30 H43 N17 Ni O17 S3'
_chemical_formula_weight 1068.70
_chemical_name_systematic
;
Tris(2'-deoxy-6-thioguanosine)nickel(II) dinitrate dihydrate
;
_space_group_crystal_system trigonal
_space_group_IT_number 143
_space_group_name_Hall 'P 3'
_space_group_name_H-M_alt 'P 3'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 24.185(4)
_cell_length_b 24.185(4)
_cell_length_c 6.6341(10)
_cell_measurement_reflns_used 9951
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 27.35
_cell_measurement_theta_min 2.49
_cell_volume 3360.5(9)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2015)
;
_computing_data_reduction
;
APEX2 (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2012)
;
_computing_publication_material
;
SHELXL2019 (Sheldrick, 2015b) and local programs
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type 'Rigaku Saturn 724+ CCD on kappa'
_diffrn_measurement_method 'wide-frame \w scans'
_diffrn_radiation_type synchrotron
_diffrn_radiation_wavelength 0.6889
_diffrn_reflns_av_R_equivalents 0.0465
_diffrn_reflns_av_unetI/netI 0.0591
_diffrn_reflns_limit_h_max 32
_diffrn_reflns_limit_h_min -32
_diffrn_reflns_limit_k_max 32
_diffrn_reflns_limit_k_min -31
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -6
_diffrn_reflns_number 28605
_diffrn_reflns_theta_full 24.415
_diffrn_reflns_theta_max 27.379
_diffrn_reflns_theta_min 2.494
_diffrn_source 'Diamond beamline I19'
_exptl_absorpt_coefficient_mu 0.612
_exptl_absorpt_correction_type none
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.584
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description needle
_exptl_crystal_F_000 1662
_exptl_crystal_size_max 0.100
_exptl_crystal_size_mid 0.005
_exptl_crystal_size_min 0.005
_refine_diff_density_max 1.264
_refine_diff_density_min -0.553
_refine_ls_abs_structure_details
;
Flack x determined using 3360 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.031(8)
_refine_ls_extinction_coef 0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.048
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 660
_refine_ls_number_reflns 10450
_refine_ls_number_restraints 94
_refine_ls_restrained_S_all 1.052
_refine_ls_R_factor_all 0.0693
_refine_ls_R_factor_gt 0.0560
_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^)+(0.1065P)^2^+0.2709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1493
_refine_ls_wR_factor_ref 0.1566
_reflns_number_gt 8773
_reflns_number_total 10450
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zo3062sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 3360.4(12)
_cod_database_code 2312762
_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 0.941
_shelx_estimated_absorpt_t_max 0.997
_shelx_hkl_file
;
-1 1 0 0.10 0.40
1 0 0 -0.40 0.30
-1 1 0 0.70 1.40
0 1 0 0.60 1.30
-1 0 0 0.40 0.60
0 1 0 0.00 0.60
-2 2 0 62.09 3.40
0 -2 0 58.39 2.90
2 0 0 54.59 3.10
-2 2 0 67.99 6.60
-2 0 0 52.19 4.20
0 2 0 60.79 3.90
0 2 0 70.19 6.20
-3 1 0 3062.99 129.49
-3 2 0 551.54 28.20
2 1 0 689.03 25.90
2 1 0 589.34 26.10
-1 3 0 534.45 25.40
3 -2 0 603.14 24.30
-2 -1 0 586.14 24.50
-1 3 0 565.64 24.40
-4 1 0 3061.19 130.39
-4 1 0 3107.09 128.19
1 3 0 2996.20 127.89
-4 2 0 944.11 43.50
-4 2 0 943.41 40.90
2 2 0 986.30 40.70
-2 4 0 1029.40 45.40
4 -2 0 1028.50 43.90
-2 -2 0 1074.99 44.10
-4 3 0 1112.19 48.70
-4 3 0 1068.89 46.00
-1 4 0 1111.59 45.00
-1 4 0 1058.49 46.30
4 -3 0 1063.79 44.90
-3 -1 0 1015.00 45.10
-4 4 0 1024.80 44.60
4 0 0 1141.79 44.50
0 -4 0 1021.80 44.30
-4 4 0 1028.30 47.00
-4 0 0 1016.90 44.00
0 4 0 1025.80 43.60
0 4 0 1031.30 45.20
-5 1 0 4701.53 199.58
-5 2 0 1380.26 60.39
2 3 0 1435.76 59.99
-5 2 0 1446.26 63.69
-2 -3 0 1542.75 62.69
-3 5 0 1394.06 64.19
-3 5 0 1478.75 62.69
5 -2 0 1537.95 62.59
3 2 0 2783.62 113.49
-5 3 0 2682.93 113.69
-5 3 0 2649.63 115.89
5 -3 0 2734.93 111.09
-2 5 0 2566.34 112.49
-5 4 0 5344.77 225.28
-5 5 0 2040.90 92.49
-5 5 0 2098.29 90.29
0 -5 0 2253.07 89.99
5 0 0 2201.18 90.19
-5 0 0 2042.00 84.69
0 5 0 2057.89 85.89
0 5 0 1900.71 84.19
1 5 0 2982.10 126.49
-6 1 0 3041.70 126.99
-5 6 0 3017.90 122.79
-5 6 0 2724.73 120.29
2 4 0 492.85 22.10
-6 2 0 470.25 29.80
-6 2 0 508.45 23.20
-4 6 0 467.05 24.70
-4 6 0 471.95 21.10
-2 -4 0 479.95 20.80
6 -2 0 492.65 20.70
3 3 0 114.89 8.60
-6 3 0 136.89 10.10
-6 3 0 132.89 16.20
-3 6 0 188.48 10.10
-3 6 0 198.28 14.60
6 -3 0 220.88 9.70
-3 -3 0 205.48 10.50
4 2 0 377.86 17.60
-6 4 0 397.46 27.10
-4 -2 0 378.46 18.20
-2 6 0 393.06 17.50
-2 6 0 401.26 20.80
6 -4 0 388.76 17.30
5 1 0 661.43 26.80
-6 5 0 595.64 32.50
-6 5 0 596.44 26.90
6 -5 0 660.93 28.60
-1 6 0 648.34 31.70
-5 -1 0 659.23 29.40
-1 6 0 655.73 28.70
0 -6 0 1965.00 81.29
6 0 0 1949.51 81.49
-6 6 0 1947.21 81.69
-6 6 0 1896.51 84.49
0 6 0 2239.98 93.59
0 6 0 2145.29 91.69
-6 0 0 2148.98 92.29
1 6 0 2218.88 94.89
-7 1 0 2283.27 95.49
-6 7 0 2290.97 96.79
7 -1 0 2144.09 93.89
-6 7 0 2275.27 94.09
-7 2 0 854.71 37.20
2 5 0 836.02 36.40
-7 2 0 811.72 43.50
-5 7 0 601.04 27.50
7 -2 0 653.43 27.30
-5 7 0 649.64 31.70
-2 -5 0 646.74 27.30
-7 3 0 395.86 19.40
-7 3 0 394.56 27.90
3 4 0 377.46 18.20
-4 7 0 371.16 18.10
-3 -4 0 435.06 18.20
-4 7 0 377.16 23.30
7 -3 0 434.56 18.00
4 3 0 689.33 30.40
-7 4 0 682.23 36.90
-7 4 0 701.63 30.90
-4 -3 0 670.53 29.20
-3 7 0 657.73 31.80
-3 7 0 628.94 28.80
7 -4 0 711.43 28.80
-7 5 0 466.85 32.30
5 2 0 507.95 24.50
5 2 0 631.04 23.90
-5 -2 0 417.56 20.10
-2 7 0 429.46 19.30
-2 7 0 432.56 23.50
7 -5 0 430.46 19.10
6 1 0 1270.07 49.60
-7 6 0 1083.09 49.80
-7 6 0 1149.48 54.59
-1 7 0 1092.49 47.90
-1 7 0 1154.18 50.29
7 -6 0 1129.49 48.20
-6 -1 0 1119.59 48.80
-7 7 0 357.26 17.10
-7 7 0 388.16 24.50
7 0 0 384.76 16.50
0 -7 0 346.47 16.10
0 7 0 346.27 17.30
0 7 0 419.26 22.50
-7 0 0 354.56 19.30
1 7 0 699.33 30.70
1 7 0 665.33 33.20
-8 1 0 697.83 32.00
-7 8 0 667.03 34.20
-7 8 0 680.63 29.10
-1 -7 0 661.33 28.40
8 -1 0 652.03 28.70
-8 2 0 1607.64 78.49
2 6 0 1786.42 72.99
-8 2 0 1753.22 73.59
-6 8 0 1733.83 77.69
8 -2 0 1807.82 74.59
-6 8 0 1770.62 74.79
-2 -6 0 1769.92 74.49
-8 3 0 1188.68 51.39
-8 3 0 1188.08 56.89
3 5 0 1165.38 50.59
-5 8 0 1119.19 50.09
-3 -5 0 1064.89 47.20
-5 8 0 1159.38 47.40
8 -3 0 1103.79 47.10
-8 4 0 598.14 35.70
4 4 0 565.84 26.10
-4 8 0 604.84 32.10
-4 8 0 611.04 28.10
8 -4 0 701.03 27.90
-4 -4 0 667.13 28.40
-8 5 0 1181.78 55.89
-8 5 0 1188.58 51.19
5 3 0 1194.48 50.99
-3 8 0 1164.28 54.79
8 -5 0 1280.77 52.39
-3 8 0 1253.17 52.59
-5 -3 0 1235.98 52.79
6 2 0 823.22 35.30
-8 6 0 824.62 43.10
-6 -2 0 861.01 36.50
-2 8 0 795.32 38.20
8 -6 0 832.02 35.70
-2 8 0 811.62 35.60
-8 7 0 469.35 22.10
7 1 0 534.25 21.50
-8 7 0 427.86 29.90
-1 8 0 496.55 23.10
-7 -1 0 529.25 24.70
-1 8 0 448.86 26.80
8 -7 0 586.34 23.90
-8 8 0 1164.08 52.89
-8 8 0 1099.99 48.30
8 0 0 1125.19 47.90
0 8 0 1136.79 51.19
-8 0 0 1125.89 49.10
0 8 0 1110.29 48.20
1 8 0 1771.52 80.09
-9 1 0 1902.01 78.89
-1 -8 0 1946.21 78.39
9 -1 0 1748.72 78.59
-8 9 0 1874.51 78.79
-8 9 0 1890.61 83.09
2 7 0 1670.73 72.49
-9 2 0 1706.53 80.29
-9 2 0 1748.23 73.39
9 -2 0 1623.44 71.19
-2 -7 0 1741.73 71.09
-7 9 0 1710.93 71.49
-7 9 0 1680.93 75.09
-9 3 0 1120.69 55.79
-9 3 0 1121.29 49.10
3 6 0 1114.79 48.30
-6 9 0 1166.28 55.29
-3 -6 0 1190.38 51.89
-6 9 0 1242.48 52.19
9 -3 0 1294.17 51.89
4 5 0 656.93 28.70
-9 4 0 639.64 37.70
-9 4 0 625.94 29.60
-4 -5 0 679.13 27.90
9 -4 0 605.44 27.60
-5 9 0 606.84 31.90
-5 9 0 659.43 28.00
-9 5 0 1226.68 52.69
5 4 0 1213.38 52.09
-9 5 0 1199.08 57.89
-5 -4 0 1240.08 51.59
9 -5 0 1261.27 51.29
-4 9 0 1135.19 54.19
-4 9 0 1194.28 51.39
-9 6 0 596.94 27.40
-9 6 0 574.84 34.80
6 3 0 613.24 26.80
-3 9 0 635.44 27.80
-3 9 0 728.63 32.40
9 -6 0 562.74 27.60
-6 -3 0 623.84 28.40
7 2 0 513.95 22.70
-9 7 0 507.95 32.20
9 -7 0 501.15 22.40
-2 9 0 494.35 26.90
-7 -2 0 477.75 23.30
-2 9 0 474.95 22.00
8 1 0 448.16 19.10
-9 8 0 420.76 19.90
-9 8 0 380.56 28.30
-1 9 0 386.26 23.60
-1 9 0 426.16 19.80
-8 -1 0 417.66 20.50
9 -8 0 429.86 19.70
-9 9 0 1408.26 65.09
9 0 0 1428.86 60.39
-9 9 0 1437.96 60.79
-9 0 0 1431.56 64.09
0 9 0 1491.55 63.39
0 9 0 1543.25 66.49
-10 1 0 130.39 12.70
1 9 0 143.79 10.40
1 9 0 126.99 17.60
-1 -9 0 133.99 7.60
-9 10 0 143.19 17.10
-9 10 0 141.69 9.80
10 -1 0 155.28 8.50
2 8 0 2291.67 99.79
-10 2 0 2435.36 100.79
-8 10 0 2278.27 105.19
-8 10 0 2459.45 102.09
-2 -8 0 2485.45 101.69
10 -2 0 2459.35 101.89
3 7 0 406.96 19.70
-10 3 0 422.56 21.60
-10 3 0 396.26 32.60
10 -3 0 421.16 18.50
-7 10 0 397.26 25.00
-3 -7 0 428.96 18.50
-7 10 0 398.46 19.00
4 6 0 123.89 10.50
-10 4 0 148.29 14.50
-10 4 0 159.48 21.90
-6 10 0 154.78 9.40
10 -4 0 153.18 8.40
-4 -6 0 166.08 9.20
-6 10 0 108.49 15.60
5 5 0 1617.24 68.49
-10 5 0 1614.74 69.19
-10 5 0 1589.74 74.39
-5 -5 0 1424.86 59.99
-5 10 0 1430.36 59.99
10 -5 0 1436.46 59.89
-5 10 0 1350.96 63.19
6 4 0 370.96 18.00
-10 6 0 346.77 28.50
-10 6 0 333.77 18.60
10 -6 0 339.57 16.80
-6 -4 0 366.56 17.30
-4 10 0 377.36 22.80
-4 10 0 363.86 16.80
-10 7 0 221.58 13.50
-10 7 0 224.08 24.50
7 3 0 205.98 12.30
-3 10 0 202.28 17.80
10 -7 0 270.87 13.00
-3 10 0 233.48 13.10
-7 -3 0 253.37 14.00
-10 8 0 1844.92 86.69
8 2 0 1959.40 80.59
-8 -2 0 2035.60 85.29
10 -8 0 2128.89 84.79
-2 10 0 1888.11 86.99
-2 10 0 1946.51 84.59
-10 9 0 764.72 33.70
9 1 0 780.92 33.30
-10 9 0 755.52 40.10
10 -9 0 786.02 34.90
-1 10 0 819.42 38.80
-9 -1 0 765.32 35.90
-1 10 0 791.12 34.80
10 0 0 328.37 15.60
-10 10 0 320.27 16.30
-10 10 0 321.27 27.70
0 10 0 303.47 22.00
-10 0 0 303.97 17.40
0 10 0 308.97 15.70
-11 1 0 1046.00 46.90
1 10 0 1038.10 45.30
1 10 0 1052.19 48.70
-10 11 0 882.31 46.20
-1 -10 0 913.21 38.40
11 -1 0 930.31 38.90
-10 11 0 871.31 39.00
2 9 0 230.48 13.50
-11 2 0 242.58 16.10
11 -2 0 231.28 11.80
-9 11 0 241.68 21.70
-2 -9 0 241.38 11.40
-9 11 0 237.88 12.40
-11 3 0 57.09 20.60
-11 3 0 45.40 10.40
3 8 0 47.90 6.70
-3 -8 0 51.39 5.50
-8 11 0 53.79 5.70
11 -3 0 52.49 5.70
-8 11 0 52.79 14.20
4 7 0 2246.58 98.79
-11 4 0 2454.65 106.49
-11 4 0 2311.67 99.69
-7 11 0 2295.77 99.69
-7 11 0 2218.98 95.99
-4 -7 0 2362.06 95.79
11 -4 0 2226.48 95.79
-11 5 0 1016.10 52.29
-11 5 0 1009.60 45.20
5 6 0 1016.10 44.20
-5 -6 0 1076.69 44.70
-6 11 0 997.20 48.80
11 -5 0 1064.99 44.40
-6 11 0 1015.70 44.70
-11 6 0 648.24 30.30
-11 6 0 645.94 39.00
6 5 0 650.83 29.60
-5 11 0 649.64 31.10
-6 -5 0 588.54 27.20
-5 11 0 627.74 27.00
11 -6 0 573.84 26.60
-11 7 0 590.54 38.00
7 4 0 528.45 26.10
-11 7 0 609.54 27.30
-7 -4 0 578.24 27.10
-4 11 0 611.84 26.80
11 -7 0 625.44 26.50
-4 11 0 568.94 30.80
8 3 0 66.39 7.10
-11 8 0 79.89 18.30
-11 8 0 103.99 10.40
-8 -3 0 61.49 7.80
11 -8 0 58.39 6.70
-3 11 0 92.69 13.10
-3 11 0 66.59 7.30
9 2 0 1142.59 50.19
-11 9 0 1216.48 58.19
-2 11 0 1157.78 53.49
-2 11 0 1146.69 50.29
11 -9 0 1196.58 50.39
-9 -2 0 1169.08 51.19
-11 10 0 4408.06 183.18
10 1 0 4353.86 182.78
-11 10 0 4316.37 186.98
-10 -1 0 4512.25 185.48
11 -10 0 4539.85 184.98
-1 11 0 4385.66 186.98
-1 11 0 4151.28 184.58
-11 11 0 557.74 25.80
-11 11 0 577.54 35.60
11 0 0 562.44 25.30
0 11 0 555.14 29.80
-11 0 0 517.05 26.70
0 11 0 505.55 24.20
11 -11 0 526.85 25.80
-12 1 0 660.93 31.00
1 11 0 622.64 34.00
1 11 0 644.94 29.50
-11 12 0 659.83 29.30
12 -1 0 621.64 28.50
-11 12 0 679.13 37.20
2 10 0 63.19 7.20
2 10 0 64.39 12.30
-12 2 0 62.99 10.80
12 -2 0 44.70 5.30
-2 -10 0 47.90 5.30
-10 12 0 67.59 7.30
-10 12 0 53.39 15.10
-12 3 0 4393.16 186.18
3 9 0 4416.66 185.18
12 -3 0 4754.62 188.68
-3 -9 0 4401.96 188.38
-9 12 0 4654.33 192.28
-9 12 0 4184.98 188.68
-12 4 0 837.42 48.90
4 8 0 857.01 38.00
-12 4 0 889.21 40.30
-8 12 0 904.71 43.90
-4 -8 0 842.92 37.30
-8 12 0 848.42 37.80
12 -4 0 894.01 37.60
5 7 0 222.38 13.50
-12 5 0 230.68 28.90
-12 5 0 207.58 17.40
-7 12 0 202.98 18.10
-5 -7 0 213.08 11.30
-7 12 0 218.18 11.60
12 -5 0 183.68 10.60
6 6 0 4180.58 180.48
-12 6 0 4297.87 185.68
-12 6 0 4410.76 181.28
-6 12 0 4114.39 187.68
-6 -6 0 4439.56 185.28
12 -6 0 4649.33 185.18
-6 12 0 4454.15 185.28
7 5 0 93.89 10.60
-12 7 0 131.89 22.90
-12 7 0 126.29 12.90
-5 12 0 126.99 9.40
-5 12 0 128.49 14.60
12 -7 0 129.19 8.20
-7 -5 0 128.39 10.00
-12 8 0 95.39 10.20
8 4 0 111.09 9.40
-12 8 0 113.79 22.20
-4 12 0 81.99 12.60
12 -8 0 90.09 7.70
-4 12 0 100.89 9.00
-8 -4 0 93.09 9.90
9 3 0 2.30 6.00
-12 9 0 -1.50 17.00
-12 9 0 0.10 7.50
12 -9 0 13.70 5.40
-3 12 0 20.40 5.70
-3 12 0 2.70 10.30
-9 -3 0 23.10 7.00
10 2 0 88.89 7.40
-2 12 0 121.49 16.00
-2 12 0 114.89 9.20
12 -10 0 97.79 9.20
-10 -2 0 110.59 12.40
-12 11 0 491.65 23.60
-12 11 0 536.45 33.60
11 1 0 512.85 23.00
-11 -1 0 520.15 26.60
12 -11 0 535.05 25.40
-1 12 0 534.05 30.20
-1 12 0 544.05 25.00
-12 12 0 1740.33 81.09
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17 -11 -1 49.20 6.40
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15 -11 -1 410.66 18.40
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14 -11 -1 297.17 14.70
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13 -11 -1 95.49 8.20
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3 12 -1 1275.27 56.49
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15 -3 1 1303.27 55.09
-12 15 1 1278.87 62.49
4 11 -1 219.78 14.60
-15 4 -1 219.88 16.80
-15 4 -1 221.88 31.60
-11 15 1 189.28 22.80
-11 15 1 215.58 13.60
-4 -11 1 219.18 12.00
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15 -4 1 210.48 12.20
-15 5 -1 1003.90 58.39
5 10 -1 1044.80 45.50
-15 5 -1 1022.50 46.70
-5 -10 1 1049.30 44.80
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15 -5 1 1090.19 44.80
-10 15 1 1003.40 51.19
6 9 -1 1141.99 49.00
-15 6 -1 1157.48 49.60
-15 6 -1 998.20 58.09
15 -6 1 1173.38 48.30
-9 15 1 1123.29 48.40
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-9 15 1 1087.99 53.89
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7 8 -1 94.59 9.10
-15 7 -1 88.09 10.00
15 -7 1 98.79 8.60
-8 15 1 94.29 14.80
-7 -8 1 102.79 9.60
-8 15 1 97.79 9.80
-15 8 -1 749.03 46.20
-15 8 -1 757.62 34.40
8 7 -1 700.83 33.40
-8 -7 1 739.43 34.40
15 -8 1 767.82 33.90
-7 15 1 792.12 39.20
-7 15 1 763.12 33.90
-15 9 -1 1483.85 73.59
9 6 -1 1498.15 64.49
-6 15 1 1559.24 73.09
-6 15 1 1657.83 69.49
-9 -6 1 1655.43 70.09
15 -9 1 1638.44 69.69
10 5 -1 855.41 38.80
-15 10 -1 863.11 49.50
-10 -5 1 975.40 40.80
15 -10 1 862.01 39.50
-5 15 1 910.21 39.50
-5 15 1 856.91 43.10
11 4 -1 2209.48 93.39
-15 11 -1 2176.18 100.59
-11 -4 1 2084.59 90.99
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-4 15 1 2154.88 90.49
15 -11 1 2066.39 90.59
-15 12 -1 1019.20 55.59
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15 -12 1 1071.79 47.40
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-15 13 -1 402.26 32.70
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-2 15 1 404.26 20.20
-13 -2 1 362.86 22.60
15 -13 1 386.86 20.20
-15 14 -1 140.49 22.00
-14 -1 1 168.98 15.80
-1 15 1 166.58 13.40
15 -14 1 179.98 13.80
-1 15 1 195.18 21.10
-15 15 -1 703.03 32.50
-15 15 -1 723.03 44.70
15 -15 1 625.34 31.20
0 15 1 680.73 30.70
0 15 1 658.73 34.90
-15 0 1 647.64 32.80
-15 16 -1 201.88 28.00
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15 -16 1 212.18 16.10
1 15 1 196.38 13.80
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1 15 1 208.58 20.70
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17 -2 -1 147.99 10.70
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15 -17 1 177.98 16.50
18 -3 -1 69.59 8.30
-15 18 -1 69.19 20.50
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3 15 1 106.89 18.00
3 15 1 92.69 10.00
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19 -4 -1 605.54 28.50
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20 -5 -1 440.36 22.20
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5 15 1 432.06 30.70
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21 -6 -1 33.50 8.30
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22 -7 -1 153.08 12.40
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7 15 1 169.58 17.30
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23 -8 -1 82.59 10.50
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8 15 1 85.29 12.60
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24 -9 -1 44.50 9.80
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9 15 1 45.80 12.60
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25 -10 -1 132.79 13.20
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26 -11 -1 187.08 14.90
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11 15 1 223.38 21.20
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12 15 1 163.78 16.40
-15 28 -1 21.00 10.00
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13 15 1 22.00 14.30
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-15 29 -1 12.30 10.10
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14 15 1 27.50 13.40
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15 15 1 163.18 17.50
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-15 31 -1 9.60 30.00
-15 31 -1 7.20 10.90
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16 15 1 14.50 15.70
-14 30 -1 64.89 30.90
-14 30 -1 43.90 11.30
16 14 1 34.10 14.10
-30 16 1 -2.60 23.90
-13 29 -1 2.00 9.30
-13 29 -1 25.00 28.40
-29 16 1 44.20 24.70
16 13 1 14.30 13.60
-29 16 1 20.30 43.00
-12 28 -1 175.28 28.80
-12 28 -1 146.69 13.50
16 12 1 120.49 16.20
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-11 27 -1 57.89 9.70
-11 27 -1 70.89 24.20
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16 11 1 70.39 14.60
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-10 26 -1 136.69 14.90
16 10 1 153.78 16.00
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25 -16 -1 194.78 15.70
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-9 25 -1 218.48 16.20
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16 9 1 191.18 20.70
-25 16 1 223.88 45.10
-8 24 -1 129.39 14.00
-8 24 -1 179.98 25.40
24 -16 -1 124.99 12.60
-24 16 1 144.89 39.00
16 8 1 151.28 16.90
-24 16 1 123.59 20.60
23 -16 -1 876.11 41.10
-7 23 -1 934.81 40.70
-23 16 1 942.81 49.10
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16 7 1 1024.00 45.60
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22 -16 -1 59.49 9.90
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-16 -6 -1 78.89 12.10
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16 6 1 78.79 13.00
21 -16 -1 32.10 8.90
-5 21 -1 51.49 19.50
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-16 -5 -1 37.60 12.10
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16 5 1 41.30 10.60
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-4 20 -1 298.07 29.00
-4 20 -1 296.97 17.00
20 -16 -1 258.87 16.10
-20 16 1 322.07 38.50
-20 16 1 303.57 25.10
16 4 1 354.06 21.60
-16 -3 -1 374.86 23.30
19 -16 -1 349.07 19.30
-3 19 -1 360.26 20.00
-3 19 -1 371.26 29.90
16 3 1 307.97 17.50
16 3 1 365.96 19.90
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-19 16 1 363.26 42.80
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18 -16 -1 906.11 41.90
-16 -2 -1 938.61 44.30
-2 18 -1 951.70 42.10
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-18 16 1 805.22 41.10
16 2 1 865.81 38.60
16 2 1 792.82 37.40
-1 17 -1 71.09 9.00
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-16 -1 -1 62.99 13.50
17 -16 -1 58.19 9.60
-17 16 1 80.79 13.50
16 1 1 58.89 8.40
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16 1 1 63.49 9.10
0 16 -1 248.18 24.80
-16 0 -1 178.48 18.90
16 -16 -1 208.28 15.10
0 16 -1 239.48 15.80
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16 0 1 212.08 12.90
16 0 1 216.98 14.40
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1 15 -1 606.04 28.30
1 15 -1 580.34 33.70
-16 1 -1 548.95 30.00
15 -16 -1 598.14 28.90
16 -1 1 541.55 25.60
-15 16 1 553.84 41.70
-15 16 1 546.65 26.50
-15 16 1 572.34 28.80
2 14 -1 80.09 9.00
2 14 -1 71.39 15.10
-16 2 -1 99.79 12.50
-14 16 1 99.19 23.00
-14 16 1 98.29 11.90
-14 16 1 108.59 11.40
16 -2 1 111.09 9.10
-2 -14 1 95.99 8.00
3 13 -1 136.49 12.00
3 13 -1 118.29 16.60
-16 3 -1 148.29 15.80
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-13 16 1 134.59 21.50
16 -3 1 145.99 10.20
-3 -13 1 148.79 9.50
-16 4 -1 466.85 26.20
4 12 -1 420.76 22.00
4 12 -1 439.56 27.50
-12 16 1 465.75 22.60
16 -4 1 450.25 22.00
-4 -12 1 497.45 21.80
-12 16 1 495.55 33.60
-12 16 1 459.05 23.60
5 11 -1 419.26 21.60
-16 5 -1 411.36 37.50
-16 5 -1 446.56 24.00
-11 16 1 496.25 24.00
-11 16 1 530.65 34.00
16 -5 1 542.45 24.20
-5 -11 1 495.25 23.50
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-16 6 -1 814.42 48.80
6 10 -1 784.92 35.80
-10 16 1 783.52 41.60
-10 16 1 756.32 34.00
16 -6 1 755.52 33.90
-6 -10 1 770.12 33.90
-16 7 -1 150.68 14.90
7 9 -1 143.09 12.80
-16 7 -1 165.28 25.80
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-7 -9 1 185.18 11.70
-9 16 1 163.38 11.20
16 -7 1 180.38 11.10
-16 8 -1 966.40 44.40
-16 8 -1 929.61 55.29
8 8 -1 1001.70 43.70
-8 16 1 899.51 46.90
16 -8 1 942.61 41.10
-8 -8 1 985.80 41.60
-8 16 1 921.51 41.10
-16 9 -1 1403.06 62.99
9 7 -1 1502.95 62.99
-16 9 -1 1424.46 71.49
-7 16 1 1438.96 61.79
-7 16 1 1449.15 65.69
16 -9 1 1466.55 61.79
-9 -7 1 1401.66 62.19
-16 10 -1 805.92 47.00
10 6 -1 798.52 36.40
-10 -6 1 817.22 38.70
16 -10 1 876.41 38.10
-6 16 1 894.11 43.30
-6 16 1 851.11 37.80
11 5 -1 1679.23 72.09
-16 11 -1 1661.53 80.79
16 -11 1 1691.53 72.99
-11 -5 1 1733.23 73.39
-5 16 1 1663.93 76.59
-5 16 1 1717.43 72.79
-16 12 -1 67.09 22.00
12 4 -1 97.39 10.00
-4 16 1 93.29 9.40
-4 16 1 97.29 14.20
16 -12 1 93.69 10.10
-12 -4 1 87.99 10.60
-16 13 -1 159.38 23.80
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-3 16 1 138.79 11.20
16 -13 1 144.89 11.90
-3 16 1 167.38 19.90
-16 14 -1 704.93 43.80
16 -14 1 728.43 32.70
-2 16 1 689.03 31.90
-2 16 1 664.93 37.80
-14 -2 1 713.03 34.60
-16 15 -1 161.58 24.20
-15 -1 1 172.18 18.40
-1 16 1 168.28 21.50
-1 16 1 167.68 12.70
16 -15 1 175.58 13.80
-16 16 -1 1348.47 60.09
-16 16 -1 1423.76 69.59
16 -16 1 1281.37 58.89
0 16 1 1371.96 57.99
-16 0 1 1279.07 59.79
0 16 1 1366.66 62.09
-16 17 -1 39.80 8.60
-16 17 -1 85.99 24.10
16 -17 1 69.09 11.60
1 16 1 74.89 16.30
1 16 1 74.39 8.70
-17 1 1 69.29 14.70
-16 18 -1 274.37 33.80
18 -2 -1 275.77 15.30
-16 18 -1 279.47 17.30
2 16 1 278.97 16.90
-18 2 1 280.47 24.40
16 -18 1 280.17 19.30
2 16 1 233.48 25.60
19 -3 -1 189.88 13.30
-16 19 -1 192.48 14.90
-16 19 -1 234.58 29.20
16 -19 1 161.98 17.60
3 16 1 199.08 24.70
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3 16 1 151.38 14.00
-16 20 -1 55.59 9.10
20 -4 -1 41.00 8.70
-16 20 -1 31.80 21.70
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4 16 1 35.90 10.00
4 16 1 24.60 16.80
-16 21 -1 138.29 27.40
21 -5 -1 114.59 11.20
-16 21 -1 116.09 13.30
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5 16 1 118.59 12.50
5 16 1 129.69 20.90
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22 -6 -1 399.76 21.00
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-22 6 1 410.26 31.70
6 16 1 434.26 32.30
6 16 1 410.96 24.50
23 -7 -1 46.60 9.70
-16 23 -1 1.20 23.10
-16 23 -1 23.70 8.80
7 16 1 12.30 11.10
-23 7 1 20.80 17.50
7 16 1 43.00 20.70
-16 24 -1 229.88 32.00
24 -8 -1 202.38 15.10
-16 24 -1 202.48 15.80
8 16 1 225.68 28.80
-24 8 1 228.18 26.60
8 16 1 232.88 18.00
25 -9 -1 8.40 9.90
-16 25 -1 23.40 24.50
-16 25 -1 9.00 9.10
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9 16 1 39.80 12.80
9 16 1 44.80 19.00
-16 26 -1 84.99 11.00
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26 -10 -1 102.99 12.30
10 16 1 109.19 15.10
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11 16 1 37.30 12.70
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12 16 1 262.77 23.30
-16 29 -1 72.89 11.30
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13 16 1 106.99 15.10
-29 13 1 98.29 24.40
-16 30 -1 24.70 11.10
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14 16 1 36.00 15.10
-30 14 1 18.60 23.50
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15 16 1 123.69 17.50
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-16 32 -1 18.00 11.00
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16 16 1 23.90 16.30
-15 32 -1 89.39 32.50
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17 15 1 73.19 17.00
-14 31 -1 14.10 30.30
-14 31 -1 2.10 10.90
17 14 1 11.50 14.20
-31 17 1 2.80 24.60
-13 30 -1 56.99 29.80
-13 30 -1 35.60 10.20
17 13 1 41.40 14.40
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-30 17 1 28.10 48.70
-12 29 -1 105.09 12.50
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17 12 1 52.39 15.50
-29 17 1 49.60 23.50
-11 28 -1 33.70 24.00
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17 11 1 47.80 14.60
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-10 27 -1 12.10 9.90
-10 27 -1 0.50 24.30
-27 17 1 -1.40 20.90
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17 10 1 16.50 14.30
-9 26 -1 30.20 24.80
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17 9 1 26.30 14.20
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25 -17 -1 153.78 18.90
-8 25 -1 166.18 13.80
-8 25 -1 151.78 24.30
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17 8 1 164.98 18.20
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24 -17 -1 227.18 16.80
-7 24 -1 239.28 30.90
-7 24 -1 289.17 17.50
17 7 1 275.87 20.10
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23 -17 -1 51.89 10.10
-6 23 -1 62.39 9.80
-6 23 -1 59.19 21.10
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17 6 1 79.69 13.80
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22 -17 -1 584.64 29.90
-5 22 -1 680.93 31.00
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17 5 1 669.13 33.20
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21 -17 -1 11.60 8.70
-17 -4 -1 9.10 13.30
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17 4 1 10.80 11.00
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20 -17 -1 86.69 10.60
-3 20 -1 83.79 9.50
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17 3 1 76.19 11.70
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19 -17 -1 219.68 15.60
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17 2 1 219.08 15.00
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18 -17 -1 281.67 17.10
-1 18 -1 275.87 17.60
-1 18 -1 263.27 25.30
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17 1 1 252.87 14.70
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17 1 1 256.77 18.50
0 17 -1 477.55 32.00
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17 -17 -1 474.55 24.30
0 17 -1 467.35 24.10
17 0 1 470.15 23.50
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17 0 1 382.86 21.10
16 -17 -1 195.08 15.30
1 16 -1 171.68 15.00
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1 16 -1 161.88 21.90
17 -1 1 200.18 12.30
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2 15 -1 207.88 15.40
2 15 -1 218.08 24.60
17 -2 1 206.88 12.50
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3 14 -1 397.16 21.80
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3 14 -1 390.16 27.00
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17 -3 1 423.46 19.80
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4 13 -1 1747.53 81.99
4 13 -1 1804.22 78.09
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17 -4 1 1941.61 80.09
5 12 -1 70.39 9.30
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17 -5 1 73.29 8.70
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6 11 -1 526.05 26.70
17 -6 1 622.54 27.80
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17 -7 1 503.15 23.10
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8 9 -1 464.45 24.80
-9 17 1 454.65 23.50
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17 -8 1 526.55 23.20
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9 8 -1 65.19 9.90
17 -9 1 26.10 6.70
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10 7 -1 333.47 19.40
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17 -10 1 342.57 17.10
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11 6 -1 274.97 17.30
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17 -11 1 313.27 17.50
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12 5 -1 1441.76 62.59
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17 -12 1 1402.26 60.29
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-5 17 1 1397.56 59.79
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13 4 -1 530.85 25.20
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17 -13 1 548.55 25.20
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17 -14 1 31.10 8.80
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17 -15 1 2332.77 98.79
-17 16 -1 48.00 23.10
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15 5 2 40.50 10.80
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15 5 2 12.40 7.60
-4 19 -2 174.78 13.30
-4 19 -2 196.98 22.60
19 -15 -2 152.38 11.30
-15 -4 -2 175.88 17.60
-19 15 2 164.78 18.50
15 4 2 156.68 15.60
-19 15 2 180.98 32.70
15 4 2 146.99 12.20
18 -15 -2 6.60 6.00
-3 18 -2 16.30 7.80
-3 18 -2 33.50 16.90
-15 -3 -2 18.60 11.10
15 3 2 19.30 9.20
15 3 2 13.60 7.30
-18 15 2 13.30 14.10
-18 15 2 11.40 29.70
-2 17 -2 203.58 14.40
-15 -2 -2 222.58 18.60
17 -15 -2 196.88 12.10
-2 17 -2 192.48 21.70
15 2 2 155.28 14.10
-17 15 2 167.18 30.90
-17 15 2 145.99 17.00
15 2 2 170.58 11.80
-15 -1 -2 378.96 24.00
-1 16 -2 366.36 27.30
16 -15 -2 391.46 19.30
-1 16 -2 413.86 20.80
-16 15 2 356.76 20.60
-16 15 2 422.86 39.80
15 1 2 366.86 20.50
15 1 2 370.56 18.70
-16 15 2 355.26 24.60
0 15 -2 159.18 13.50
-15 0 -2 161.88 17.50
15 -15 -2 184.78 12.30
0 15 -2 157.88 19.50
15 0 2 150.18 11.20
-15 15 2 158.78 27.10
-15 15 2 130.09 15.60
-15 15 2 162.18 15.10
15 0 2 160.38 13.50
0 -15 2 178.08 10.60
14 -15 -2 199.98 13.60
-15 1 -2 199.88 17.00
1 14 -2 176.98 20.90
1 14 -2 172.98 14.00
15 -1 2 189.58 11.50
15 -1 2 143.79 12.80
-14 15 2 162.38 25.10
-14 15 2 172.88 13.30
-14 15 2 170.38 18.20
-1 -14 2 178.88 10.50
2 13 -2 11.50 7.30
-15 2 -2 14.50 9.60
2 13 -2 -0.20 14.30
-13 15 2 19.00 18.90
-2 -13 2 30.70 5.60
15 -2 2 24.80 6.90
15 -2 2 46.70 6.70
-13 15 2 19.60 8.30
-13 15 2 38.90 11.60
3 12 -2 308.47 25.30
-15 3 -2 301.27 19.40
3 12 -2 314.07 17.50
-3 -12 2 302.77 15.80
-12 15 2 300.57 21.10
-12 15 2 307.67 28.60
15 -3 2 290.27 15.70
-12 15 2 308.97 17.50
4 11 -2 69.29 14.20
-15 4 -2 60.49 8.90
4 11 -2 49.10 7.90
-15 4 -2 84.19 24.60
-11 15 2 78.49 8.30
15 -4 2 79.29 8.50
-11 15 2 70.49 18.00
-4 -11 2 83.99 7.70
-11 15 2 82.19 12.10
-15 5 -2 15.30 22.70
5 10 -2 15.40 7.90
-10 15 2 0.00 14.90
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15 -5 2 8.80 6.20
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-10 15 2 15.20 9.40
6 9 -2 67.99 8.90
-15 6 -2 43.60 19.80
-9 15 2 49.10 6.80
15 -6 2 60.89 7.20
-9 15 2 78.29 16.20
-9 15 2 52.79 10.00
-6 -9 2 59.39 7.60
7 8 -2 234.28 15.60
-15 7 -2 237.08 31.30
-8 15 2 255.87 14.00
-7 -8 2 238.88 14.30
-8 15 2 271.77 17.20
-8 15 2 254.57 22.70
15 -7 2 245.18 13.90
-15 8 -2 264.87 32.20
8 7 -2 274.57 16.50
-7 15 2 205.88 12.50
15 -8 2 192.38 12.30
-7 15 2 213.08 14.80
-8 -7 2 198.78 14.10
-7 15 2 239.38 20.30
9 6 -2 136.79 13.00
-15 9 -2 133.59 23.50
-6 15 2 124.59 16.70
-9 -6 2 107.19 11.00
-6 15 2 122.79 11.80
-6 15 2 124.89 10.80
15 -9 2 109.89 10.10
10 5 -2 25.30 7.20
-15 10 -2 34.70 21.60
-5 15 2 26.40 6.70
-10 -5 2 26.60 8.10
15 -10 2 21.80 7.10
-5 15 2 22.40 5.80
-5 15 2 30.40 11.80
-15 11 -2 571.24 37.60
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-11 -4 2 670.13 30.50
15 -11 2 690.53 29.40
-4 15 2 611.04 33.50
-4 15 2 634.54 29.40
-15 12 -2 66.09 22.90
-12 -3 2 47.70 9.10
15 -12 2 39.90 8.70
-3 15 2 41.80 12.40
-3 15 2 48.90 6.80
-15 13 -2 801.92 48.40
-13 -2 2 811.22 38.80
-2 15 2 797.72 40.90
15 -13 2 859.11 37.90
-2 15 2 828.02 36.80
-15 14 -2 1077.59 58.29
-14 -1 2 1213.28 55.49
15 -14 2 1276.97 54.59
-1 15 2 1218.88 57.29
-1 15 2 1192.08 53.29
-15 15 -2 212.48 28.20
15 -15 2 201.78 16.20
0 15 2 217.58 21.30
0 15 2 217.48 13.80
-15 0 2 193.08 17.80
-15 16 -2 809.12 49.00
-15 16 -2 827.42 37.00
1 15 2 793.72 42.60
15 -16 2 844.02 38.80
1 15 2 833.12 37.50
-16 1 2 802.02 39.60
-15 17 -2 969.10 52.79
-15 17 -2 903.31 41.60
2 15 2 1043.60 50.79
-17 2 2 993.90 48.30
2 15 2 1001.80 45.80
15 -17 2 1058.09 47.50
-15 18 -2 166.38 24.40
-15 18 -2 139.59 12.70
15 -18 2 116.19 14.20
-18 3 2 120.89 16.00
3 15 2 134.29 12.70
3 15 2 127.29 17.40
-15 19 -2 51.39 21.60
-15 19 -2 35.30 7.80
4 15 2 30.40 16.00
4 15 2 29.10 9.60
15 -19 2 30.20 12.90
-19 4 2 26.90 16.00
-15 20 -2 652.63 44.30
-15 20 -2 608.34 29.20
5 15 2 580.54 34.70
5 15 2 556.94 28.20
-20 5 2 504.85 32.70
-15 21 -2 245.28 15.90
-15 21 -2 299.57 35.30
6 15 2 295.27 19.00
6 15 2 337.27 27.90
-21 6 2 268.77 28.40
-15 22 -2 136.19 24.80
-15 22 -2 179.68 13.40
7 15 2 161.08 16.70
-22 7 2 161.48 21.50
7 15 2 123.99 20.00
-15 23 -2 281.87 18.10
-15 23 -2 335.47 32.80
8 15 2 292.67 28.80
8 15 2 307.97 21.60
-23 8 2 277.77 30.80
-15 24 -2 15.80 8.50
-15 24 -2 35.50 26.00
-24 9 2 25.70 21.40
9 15 2 49.90 12.50
-15 25 -2 83.69 10.10
-15 25 -2 99.49 26.90
10 15 2 78.69 13.30
-25 10 2 88.39 21.40
-15 26 -2 46.70 9.20
-15 26 -2 43.00 26.10
-26 11 2 32.30 21.40
11 15 2 35.80 11.70
-15 27 -2 13.00 26.30
-15 27 -2 -0.80 9.00
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12 15 2 4.10 12.50
-15 28 -2 89.09 31.00
-15 28 -2 82.49 11.10
13 15 2 101.29 14.80
-28 13 2 120.99 27.30
-15 29 -2 67.49 28.20
-15 29 -2 36.00 10.00
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14 15 2 62.39 14.40
-15 30 -2 18.50 27.80
-15 30 -2 20.20 10.00
15 15 2 46.90 13.30
-30 15 2 57.09 25.00
-15 31 -2 39.20 29.40
-15 31 -2 19.70 10.50
16 15 2 18.20 14.20
-31 16 2 27.00 25.30
-14 30 -2 70.39 28.60
-30 16 2 32.00 24.00
16 14 2 74.09 15.00
-13 29 -2 46.50 10.20
-13 29 -2 27.50 26.90
-29 16 2 66.09 26.60
16 13 2 41.90 14.60
-12 28 -2 93.19 26.50
-12 28 -2 69.09 10.40
16 12 2 92.99 14.80
-28 16 2 85.39 24.20
-11 27 -2 57.79 9.60
-11 27 -2 94.79 27.80
-27 16 2 77.09 22.60
-27 16 2 70.19 47.70
16 11 2 85.89 13.30
-10 26 -2 21.70 8.70
-10 26 -2 1.90 22.80
16 10 2 14.50 12.60
-26 16 2 43.40 45.20
-26 16 2 32.60 21.30
-9 25 -2 120.49 24.70
-9 25 -2 129.89 11.40
16 9 2 95.79 13.90
-25 16 2 87.39 21.80
-25 16 2 79.79 44.30
-8 24 -2 99.59 10.60
-8 24 -2 123.89 25.00
16 8 2 121.49 14.60
-24 16 2 117.89 43.50
-24 16 2 139.89 20.80
-7 23 -2 50.49 19.50
-7 23 -2 48.30 8.60
-23 16 2 77.09 21.30
-23 16 2 104.49 40.00
16 7 2 55.19 12.70
-6 22 -2 246.18 16.50
-6 22 -2 233.78 30.00
16 6 2 219.68 19.30
-22 16 2 203.68 35.60
-22 16 2 209.18 24.50
-5 21 -2 287.77 30.40
-5 21 -2 278.17 17.30
16 5 2 229.08 19.30
-21 16 2 248.08 24.80
-21 16 2 344.77 47.70
16 5 2 233.08 15.10
-4 20 -2 70.69 18.20
-16 -4 -2 77.79 13.40
-4 20 -2 68.79 9.00
16 4 2 54.59 9.30
-20 16 2 29.60 28.70
16 4 2 70.49 10.40
-20 16 2 42.20 16.60
-3 19 -2 402.06 20.80
-3 19 -2 378.36 28.90
-16 -3 -2 375.76 24.30
19 -16 -2 363.46 18.90
16 3 2 435.56 23.00
-19 16 2 362.16 45.60
-19 16 2 384.66 27.50
16 3 2 400.86 20.60
18 -16 -2 86.79 10.20
-2 18 -2 103.89 10.00
-16 -2 -2 99.49 13.40
-2 18 -2 68.19 16.60
16 2 2 97.89 10.30
-18 16 2 77.89 16.10
16 2 2 76.59 10.00
-18 16 2 99.29 30.00
-16 -1 -2 45.60 12.40
-1 17 -2 34.00 7.60
-1 17 -2 36.60 15.80
17 -16 -2 33.80 7.90
16 1 2 29.40 7.60
-17 16 2 34.40 14.80
-17 16 2 16.00 27.00
16 1 2 21.00 9.40
0 16 -2 253.87 25.00
0 16 -2 221.78 15.20
-16 0 -2 203.98 18.90
16 -16 -2 208.98 14.10
-16 16 2 224.58 23.00
-16 16 2 268.77 36.30
0 -16 2 228.28 12.50
16 0 2 240.58 15.90
-16 16 2 202.48 17.50
16 0 2 226.98 13.80
1 15 -2 262.27 24.80
-16 1 -2 330.77 21.90
1 15 -2 321.27 17.20
15 -16 -2 308.07 17.80
-15 16 2 317.67 34.80
-15 16 2 300.77 17.60
16 -1 2 294.77 17.20
-1 -15 2 277.57 14.50
16 -1 2 266.87 15.50
-15 16 2 262.27 24.10
2 14 -2 42.20 8.40
2 14 -2 47.20 16.40
-16 2 -2 44.00 10.90
-2 -14 2 26.10 6.30
16 -2 2 34.50 7.50
16 -2 2 26.00 6.70
-14 16 2 39.00 23.40
-14 16 2 37.20 13.70
-14 16 2 32.10 9.00
-16 3 -2 544.85 27.00
3 13 -2 481.15 30.90
3 13 -2 557.14 26.10
-13 16 2 485.25 33.50
16 -3 2 459.95 22.40
-13 16 2 468.65 23.20
-13 16 2 471.75 27.50
-3 -13 2 467.75 22.30
4 12 -2 133.09 18.80
-16 4 -2 155.88 16.20
-16 4 -2 138.19 26.00
4 12 -2 160.68 13.60
-12 16 2 174.28 15.20
-4 -12 2 141.69 10.00
-12 16 2 140.79 12.80
-12 16 2 110.99 20.00
16 -4 2 144.19 10.50
5 11 -2 418.66 22.20
-16 5 -2 401.96 37.00
-16 5 -2 429.56 22.10
-11 16 2 405.96 30.50
16 -5 2 397.66 20.00
-11 16 2 430.66 23.80
-5 -11 2 395.06 20.10
-11 16 2 425.66 21.10
-16 6 -2 544.95 43.10
-16 6 -2 604.44 28.30
6 10 -2 569.14 28.10
-10 16 2 632.04 31.10
16 -6 2 657.33 28.70
-6 -10 2 605.34 28.30
-10 16 2 601.74 28.60
-10 16 2 616.84 36.70
7 9 -2 263.87 17.40
-16 7 -2 288.37 34.80
-9 16 2 188.88 15.70
-9 16 2 203.68 12.30
-7 -9 2 197.38 13.20
-9 16 2 178.48 23.00
16 -7 2 173.78 11.90
-16 8 -2 204.78 27.90
8 8 -2 149.88 14.30
-8 -8 2 169.68 11.70
-8 16 2 152.78 20.70
-8 16 2 160.98 12.20
-8 16 2 169.28 13.70
16 -8 2 148.09 11.30
9 7 -2 480.95 24.40
-16 9 -2 534.85 39.00
-7 16 2 533.75 25.90
-9 -7 2 541.55 25.30
-7 16 2 501.45 24.50
16 -9 2 497.35 24.60
-7 16 2 561.14 30.80
-16 10 -2 484.95 36.90
10 6 -2 502.05 25.00
-6 16 2 502.55 23.20
16 -10 2 488.55 23.20
-6 16 2 452.15 23.40
-10 -6 2 507.75 23.90
-6 16 2 449.86 29.00
11 5 -2 7.80 8.10
-16 11 -2 25.00 22.90
-11 -5 2 17.10 8.00
-5 16 2 13.40 6.50
16 -11 2 27.00 7.80
-5 16 2 22.10 12.10
-5 16 2 28.90 6.20
-12 -4 2 1579.64 69.79
-4 16 2 1635.74 68.99
-4 16 2 1601.94 72.79
16 -12 2 1609.04 69.49
-16 13 -2 1149.78 60.79
-3 16 2 1222.28 52.39
-13 -3 2 1122.09 53.69
-3 16 2 1211.38 56.49
16 -13 2 1232.78 52.99
-16 14 -2 165.08 25.00
-2 16 2 168.38 19.40
-2 16 2 170.78 13.00
-14 -2 2 159.68 15.00
16 -14 2 143.29 13.90
-16 15 -2 122.49 27.40
16 -15 2 145.19 14.30
-1 16 2 133.09 11.80
-15 -1 2 155.58 15.10
-1 16 2 136.19 20.00
-16 16 -2 1076.39 57.39
0 16 2 1144.99 51.09
-16 0 2 1121.49 53.09
0 16 2 1205.18 55.79
16 -16 2 1153.18 52.09
-16 17 -2 915.91 51.89
-17 1 2 926.81 43.90
1 16 2 949.40 46.60
16 -17 2 877.31 42.90
1 16 2 909.51 41.10
-16 18 -2 427.26 35.80
-16 18 -2 399.26 21.20
16 -18 2 372.66 23.00
2 16 2 392.36 28.20
-18 2 2 379.76 25.20
2 16 2 373.16 20.50
-16 19 -2 494.75 24.70
-16 19 -2 496.55 37.00
3 16 2 474.15 24.30
16 -19 2 444.66 27.00
-19 3 2 481.25 29.30
3 16 2 499.95 31.90
-16 20 -2 150.08 14.10
-16 20 -2 173.48 26.40
-20 4 2 188.48 19.30
4 16 2 208.68 24.80
16 -20 2 132.39 16.80
4 16 2 184.88 16.40
-16 21 -2 249.18 17.00
-16 21 -2 284.77 37.10
5 16 2 217.38 26.10
-21 5 2 234.28 24.20
5 16 2 257.67 18.60
-16 22 -2 266.17 17.80
-16 22 -2 343.37 34.40
6 16 2 278.87 27.80
-22 6 2 261.57 24.90
6 16 2 227.08 19.20
-16 23 -2 15.50 23.80
-16 23 -2 15.90 8.40
7 16 2 23.00 17.90
7 16 2 30.60 10.50
-23 7 2 32.50 18.30
-16 24 -2 22.30 8.80
-16 24 -2 20.30 24.70
8 16 2 19.60 20.30
-24 8 2 51.69 21.30
8 16 2 26.80 10.80
-16 25 -2 50.29 9.60
-16 25 -2 111.59 29.20
9 16 2 99.69 22.00
9 16 2 56.69 12.10
-25 9 2 86.99 21.50
-16 26 -2 33.20 9.40
-16 26 -2 54.29 25.70
10 16 2 54.19 12.20
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10 16 2 72.09 22.70
-16 27 -2 19.20 9.50
-16 27 -2 42.60 26.50
-27 11 2 23.50 24.70
11 16 2 34.60 13.60
-16 28 -2 93.69 11.60
-16 28 -2 123.19 29.00
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12 16 2 94.99 14.80
-16 29 -2 -11.50 9.80
-16 29 -2 -26.50 30.80
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13 16 2 -3.60 13.70
-16 30 -2 47.80 29.00
-16 30 -2 38.30 10.90
-30 14 2 49.10 27.60
14 16 2 55.79 14.00
-16 31 -2 4.90 29.20
-16 31 -2 -5.70 10.50
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15 16 2 -4.30 14.30
-14 31 -2 2.40 28.00
-14 31 -2 -0.50 10.10
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17 14 2 -12.60 12.90
-13 30 -2 37.50 27.70
-13 30 -2 60.79 10.80
17 13 2 55.39 15.00
-30 17 2 69.39 27.60
-12 29 -2 159.28 29.20
-12 29 -2 164.78 15.90
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17 12 2 169.88 17.30
-11 28 -2 -4.40 27.20
-11 28 -2 7.40 9.20
-28 17 2 -11.90 47.90
17 11 2 -3.40 13.20
-28 17 2 0.10 22.40
-10 27 -2 55.09 10.00
-10 27 -2 45.90 26.70
-27 17 2 53.59 22.20
-27 17 2 67.09 47.20
17 10 2 37.90 12.10
-9 26 -2 288.27 18.20
-9 26 -2 258.97 32.40
-26 17 2 274.37 30.30
17 9 2 295.37 22.40
-26 17 2 315.37 51.59
-8 25 -2 15.10 23.20
-8 25 -2 16.90 9.00
-25 17 2 16.60 42.70
-25 17 2 27.40 22.10
17 8 2 2.80 12.70
-7 24 -2 98.79 10.80
-7 24 -2 95.19 21.60
17 7 2 117.19 14.20
-24 17 2 85.89 41.40
-24 17 2 85.49 22.20
-6 23 -2 -0.80 20.50
-6 23 -2 1.40 8.80
17 6 2 11.70 11.90
-23 17 2 4.90 18.30
-23 17 2 22.00 33.00
-5 22 -2 145.79 14.00
-5 22 -2 174.38 25.00
17 5 2 159.58 17.70
-22 17 2 144.49 20.40
17 5 2 123.89 12.70
-22 17 2 168.18 38.40
-4 21 -2 451.25 32.10
-4 21 -2 448.16 23.60
17 4 2 435.56 22.80
-21 17 2 413.66 30.50
17 4 2 467.35 25.70
-21 17 2 501.45 48.70
-17 -3 -2 107.19 15.00
-3 20 -2 121.99 11.40
-3 20 -2 107.09 20.60
17 3 2 137.49 12.30
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-20 17 2 97.09 35.00
17 3 2 127.39 13.00
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-17 -2 -2 102.59 15.00
-2 19 -2 111.69 10.60
19 -17 -2 96.19 10.80
-19 17 2 115.69 29.60
17 2 2 130.79 14.80
17 2 2 91.39 11.20
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-1 18 -2 53.59 18.40
18 -17 -2 52.09 8.80
-1 18 -2 45.60 9.10
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17 1 2 54.39 10.60
0 17 -2 111.59 10.80
0 17 -2 98.69 18.50
17 -17 -2 75.59 9.70
-17 0 -2 94.89 14.30
17 0 2 87.19 10.20
-17 17 2 96.09 11.40
-17 17 2 82.19 16.80
17 0 2 66.49 8.90
-17 17 2 63.39 26.20
1 16 -2 162.58 21.90
1 16 -2 215.68 15.30
16 -17 -2 191.88 14.40
-17 1 -2 179.98 20.60
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17 -1 2 236.78 15.60
-1 -16 2 204.68 12.60
17 -1 2 200.78 13.40
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-17 2 -2 33.80 12.40
2 15 -2 46.20 15.40
2 15 -2 36.80 8.90
-15 17 2 55.79 27.00
17 -2 2 55.69 8.80
-15 17 2 60.69 10.00
17 -2 2 66.79 8.30
-15 17 2 78.59 15.40
-2 -15 2 66.79 7.30
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3 14 -2 343.47 18.10
3 14 -2 260.67 26.10
-3 -14 2 323.77 17.30
-14 17 2 315.37 31.40
17 -3 2 342.17 17.70
-14 17 2 334.67 24.20
-14 17 2 361.46 20.00
4 13 -2 57.19 8.50
-17 4 -2 90.79 12.80
4 13 -2 57.19 15.20
-13 17 2 68.19 22.70
-13 17 2 65.39 8.50
-13 17 2 56.79 13.00
17 -4 2 54.49 7.60
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-17 5 -2 69.69 11.40
5 12 -2 76.29 8.80
5 12 -2 71.59 16.50
-17 5 -2 105.49 27.70
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-12 17 2 84.39 9.00
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-12 17 2 69.49 12.40
17 -5 2 71.69 8.10
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6 11 -2 370.66 20.80
-17 6 -2 374.16 21.00
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17 -6 2 379.76 18.30
-11 17 2 352.26 29.70
-11 17 2 354.96 22.10
-6 -11 2 344.37 18.30
-17 7 -2 275.37 37.10
7 10 -2 280.57 18.00
-17 7 -2 261.77 17.20
-10 17 2 251.37 26.10
-10 17 2 303.27 18.90
-10 17 2 274.77 15.50
17 -7 2 264.47 15.00
-7 -10 2 271.87 15.80
-17 8 -2 336.27 38.20
8 9 -2 334.07 18.70
-9 17 2 352.56 18.90
-9 17 2 354.86 27.40
-8 -9 2 355.66 18.60
17 -8 2 365.26 18.50
-9 17 2 361.76 21.30
9 8 -2 770.72 34.80
-17 9 -2 693.53 45.70
-8 17 2 616.94 35.60
-9 -8 2 619.24 29.20
17 -9 2 615.94 28.90
-8 17 2 652.23 29.10
-8 17 2 613.04 30.20
-17 10 -2 24.00 23.50
10 7 -2 4.40 8.10
-7 17 2 12.60 8.10
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17 -16 2 18.00 10.50
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17 -17 2 247.08 18.20
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18 3 2 96.99 12.10
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18 -18 -2 108.29 12.80
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17 -18 -2 415.36 22.90
18 -1 2 472.65 24.70
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18 -1 2 442.06 23.10
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16 -18 -2 896.41 44.60
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18 -2 2 1110.89 45.90
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18 -2 2 963.20 45.20
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18 -3 2 219.38 14.90
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18 -4 2 165.68 11.80
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18 -5 2 420.96 21.60
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18 -6 2 398.26 20.30
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18 -8 2 493.75 23.20
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18 -9 2 407.66 20.50
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18 -10 2 525.75 24.60
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18 -11 2 557.94 26.60
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18 -12 2 305.07 16.80
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18 -13 2 186.08 14.00
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18 -14 2 1709.83 72.59
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18 -15 2 43.20 10.60
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18 -18 2 31.50 11.70
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0 18 2 49.20 9.20
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1 18 2 161.88 15.50
1 18 2 176.98 24.80
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18 -20 2 527.25 29.80
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3 18 2 68.59 10.20
3 18 2 72.49 19.10
18 -21 2 79.99 14.50
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18 -24 2 -0.50 15.00
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7 18 2 93.49 13.80
7 18 2 61.49 20.70
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19 8 2 99.09 15.60
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19 6 2 60.29 14.30
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19 5 2 109.99 14.70
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19 4 2 102.89 13.70
19 4 2 98.09 11.60
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19 3 2 57.39 11.10
19 3 2 63.89 11.90
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19 1 2 462.65 24.70
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1 18 -2 588.74 35.50
1 18 -2 606.14 29.70
18 -19 -2 561.14 29.20
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19 -1 2 514.55 25.80
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17 -19 -2 63.99 11.30
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19 -2 2 77.89 9.60
19 -2 2 76.29 10.50
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3 16 -2 492.35 32.60
3 16 -2 534.45 26.80
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19 -3 2 576.94 27.30
19 -3 2 572.84 26.40
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19 -10 2 1023.30 44.90
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19 -11 2 158.08 13.00
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19 -18 2 72.89 12.30
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1 19 2 20.90 9.00
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19 -22 2 471.35 28.70
3 19 2 545.35 28.00
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4 19 2 393.76 32.70
4 19 2 377.66 23.80
19 -23 2 385.16 25.20
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5 19 2 237.78 29.80
19 -24 2 215.38 20.90
5 19 2 226.48 18.20
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19 -25 2 237.48 21.20
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7 19 2 214.78 30.80
19 -26 2 151.08 20.10
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7 19 2 213.48 20.50
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8 19 2 2.00 22.10
8 19 2 15.90 12.60
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9 19 2 77.79 13.30
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10 19 2 61.29 25.30
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12 19 2 54.09 25.60
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25 -13 2 278.67 18.00
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14 -18 7 100.69 15.10
-19 5 7 40.70 14.80
14 -19 7 50.49 14.10
3 -18 7 19.70 14.80
15 3 7 17.10 11.10
15 2 7 110.59 13.60
15 0 7 22.10 10.40
0 -15 7 24.20 9.40
15 -1 7 51.39 10.70
-1 -14 7 79.69 10.00
-2 -13 7 15.90 9.00
15 -2 7 8.20 9.90
-3 -12 7 16.40 9.00
15 -3 7 11.30 10.60
15 -4 7 13.60 9.60
-4 -11 7 33.90 10.70
15 -5 7 135.69 15.40
-5 -10 7 161.98 14.00
15 -6 7 3.30 9.70
-6 -9 7 23.90 10.00
15 -7 7 280.17 18.00
-7 -8 7 282.07 18.20
-8 -7 7 149.09 13.90
15 -8 7 133.99 14.00
15 -9 7 137.39 15.40
-9 -6 7 146.19 16.20
15 -10 7 33.40 10.60
-10 -5 7 52.39 12.40
15 -11 7 66.29 11.80
-11 -4 7 101.59 13.70
-12 -3 7 24.50 12.00
15 -12 7 24.60 10.50
-13 -2 7 122.19 14.80
15 -13 7 125.19 14.50
15 -14 7 77.29 12.60
-14 -1 7 73.29 12.90
-15 0 7 82.39 13.90
15 -15 7 77.79 12.80
-16 1 7 15.90 13.90
15 -16 7 23.60 12.40
15 -17 7 73.79 13.60
-17 2 7 68.89 14.30
15 -18 7 28.40 13.90
-18 3 7 53.89 14.80
16 2 7 170.38 17.20
16 1 7 28.50 11.10
16 0 7 80.69 12.70
16 -1 7 130.39 14.30
-1 -15 7 151.48 13.00
16 -2 7 -0.50 10.50
-2 -14 7 4.30 9.10
16 -3 7 1.00 10.00
-3 -13 7 13.20 9.10
16 -4 7 13.00 10.40
-4 -12 7 15.00 10.70
-5 -11 7 84.19 10.80
16 -5 7 46.00 10.60
-6 -10 7 16.70 9.90
16 -6 7 45.30 11.30
16 -7 7 378.06 21.30
-8 -8 7 51.49 10.80
16 -8 7 69.79 12.30
16 -9 7 2.60 10.20
-9 -7 7 8.40 11.30
-10 -6 7 236.78 18.90
16 -10 7 218.18 16.70
-11 -5 7 8.80 11.70
16 -11 7 23.50 10.70
-12 -4 7 57.89 12.90
16 -12 7 46.60 12.40
16 -13 7 108.29 13.90
-13 -3 7 91.99 13.10
-14 -2 7 46.50 12.40
16 -14 7 56.49 13.40
-15 -1 7 10.60 12.30
16 -15 7 10.10 12.60
16 -16 7 57.69 12.80
-16 0 7 54.29 15.20
16 -17 7 41.70 13.20
-17 1 7 36.40 13.70
-18 2 7 4.80 15.20
17 0 7 110.99 13.90
-1 -16 7 47.70 9.60
17 -1 7 48.20 11.50
17 -2 7 22.50 10.20
-2 -15 7 23.60 9.40
-3 -14 7 39.20 9.90
17 -3 7 26.50 10.60
-4 -13 7 138.29 13.30
17 -4 7 111.89 13.60
17 -5 7 9.10 9.80
-5 -12 7 -0.80 9.50
17 -6 7 72.99 11.70
-6 -11 7 85.09 11.20
-7 -10 7 4.80 10.10
17 -7 7 6.90 11.00
-8 -9 7 18.00 10.00
17 -8 7 31.80 10.30
-9 -8 7 66.99 11.40
17 -9 7 53.69 11.30
-10 -7 7 46.60 11.00
17 -10 7 52.39 11.10
-11 -6 7 70.89 12.30
17 -11 7 91.99 13.60
17 -12 7 91.99 12.60
-12 -5 7 88.79 12.90
17 -13 7 -6.40 10.40
-13 -4 7 7.50 11.30
-14 -3 7 -6.00 11.40
17 -14 7 6.10 10.90
17 -15 7 74.59 12.80
-15 -2 7 69.09 13.20
-16 -1 7 76.29 15.30
17 -16 7 70.89 14.10
-17 0 7 8.80 13.40
17 -17 7 -4.70 11.90
-2 -16 7 141.79 13.00
18 -2 7 94.29 13.10
18 -3 7 18.60 11.30
-3 -15 7 10.60 9.40
18 -4 7 20.10 10.60
-4 -14 7 22.10 10.60
-5 -13 7 62.29 12.00
18 -5 7 42.50 10.70
18 -6 7 31.80 11.80
-6 -12 7 38.30 10.30
-7 -11 7 60.49 10.90
18 -7 7 27.50 10.90
-11 18 7 26.70 14.30
-8 -10 7 84.09 11.70
18 -9 7 119.79 14.10
-9 -9 7 79.29 12.20
18 -10 7 -10.30 10.20
-10 -8 7 6.30 10.80
18 -11 7 206.38 16.50
18 -12 7 0.30 11.20
-12 -6 7 4.30 11.30
18 -13 7 7.60 11.70
-13 -5 7 18.90 11.90
-14 -4 7 169.58 17.00
18 -14 7 184.28 16.50
-15 -3 7 76.79 14.40
18 -15 7 60.89 12.50
-16 -2 7 1.90 12.50
19 -5 7 62.19 11.80
-5 -14 7 77.59 12.00
-6 -13 7 15.30 11.40
19 -6 7 13.70 10.70
19 -7 7 119.39 14.00
-7 -12 7 125.99 12.70
-8 -11 7 52.99 11.30
-11 19 7 36.30 13.60
19 -8 7 66.79 12.70
19 -9 7 138.69 14.40
-9 -10 7 128.69 14.60
-10 19 7 64.59 15.90
-10 -9 7 81.59 12.10
19 -10 7 57.59 12.40
19 -11 7 27.60 11.70
-11 -8 7 58.99 11.80
19 -12 7 50.49 11.80
-12 -7 7 68.79 12.30
19 -13 7 88.99 13.20
-13 -6 7 116.99 13.60
19 -14 7 4.70 11.60
-14 -5 7 22.20 13.20
0 -1 8 345.27 18.80
-1 0 8 27.00 7.70
1 -2 8 52.39 7.60
-2 1 8 43.10 8.60
1 -3 8 252.57 15.60
0 -2 8 71.89 9.00
-1 -1 8 64.29 8.30
-2 0 8 489.05 24.80
-3 1 8 32.00 8.50
-4 2 8 105.09 12.30
-5 3 8 14.90 8.40
1 -4 8 25.30 7.60
0 -3 8 85.49 9.60
-1 -2 8 190.68 13.30
-2 -1 8 66.79 9.40
-3 0 8 80.99 9.90
-4 1 8 62.39 9.30
-5 2 8 9.30 7.90
-6 3 8 4.10 8.70
-7 4 8 19.10 9.50
1 -5 8 10.90 7.60
0 -4 8 133.79 12.70
-1 -3 8 39.20 8.00
-2 -2 8 29.40 8.00
-3 -1 8 21.70 8.50
-4 0 8 7.20 8.50
-5 1 8 29.40 8.10
-6 2 8 55.09 9.10
-7 3 8 0.10 9.10
-8 4 8 62.19 10.70
-9 5 8 -3.80 9.90
-8 5 8 45.00 10.50
1 -6 8 112.89 11.10
0 -5 8 20.20 8.20
-1 -4 8 103.29 10.60
-2 -3 8 131.69 12.30
-3 -2 8 248.78 15.70
-4 -1 8 474.45 24.70
-5 0 8 43.40 9.50
-6 1 8 77.59 10.60
-7 2 8 51.99 9.30
-8 3 8 10.30 8.80
-9 4 8 9.00 9.40
-10 5 8 -9.00 9.40
-11 6 8 84.99 12.20
-10 6 8 0.30 10.50
1 -7 8 34.40 7.80
0 -6 8 187.88 13.40
-1 -5 8 91.49 10.30
-2 -4 8 52.29 9.60
-3 -3 8 157.58 13.00
-4 -2 8 18.20 8.00
-5 -1 8 83.79 10.40
-6 0 8 133.69 14.50
-7 1 8 81.19 11.40
-8 2 8 183.88 16.20
-9 3 8 112.49 13.20
-10 4 8 16.00 11.20
-11 5 8 14.10 11.10
-12 6 8 57.29 11.90
-13 7 8 196.68 17.60
-12 7 8 60.69 12.50
-11 7 8 10.30 10.90
1 -8 8 20.80 8.50
0 -7 8 30.20 7.80
-1 -6 8 8.60 7.60
-2 -5 8 39.30 9.00
-3 -4 8 5.30 8.90
-4 -3 8 198.38 15.60
-6 -1 8 38.90 9.20
-7 0 8 66.89 10.10
-8 1 8 79.59 10.50
-9 2 8 41.90 10.20
-10 3 8 86.59 11.60
-11 4 8 11.80 10.00
-12 5 8 98.99 13.50
-13 6 8 69.29 13.20
-13 8 8 56.39 13.00
1 -9 8 18.20 7.60
0 -8 8 68.99 9.70
-1 -7 8 5.20 8.50
-2 -6 8 21.20 8.10
-3 -5 8 13.80 8.30
-4 -4 8 178.08 13.90
-5 -3 8 -2.40 9.10
-6 -2 8 304.57 19.50
-7 -1 8 460.15 25.10
-8 0 8 57.89 11.30
-9 1 8 84.69 12.20
-10 2 8 141.69 16.60
-11 3 8 87.29 12.90
-12 4 8 28.30 10.80
-13 5 8 172.98 16.80
1 -10 8 72.89 9.00
0 -9 8 5.10 7.60
-1 -8 8 7.90 8.00
-2 -7 8 -11.80 8.40
-3 -6 8 43.30 10.10
-4 -5 8 38.50 9.60
-5 -4 8 127.89 13.00
-7 -2 8 12.80 9.20
-8 -1 8 20.60 9.50
-9 0 8 208.18 16.10
-10 1 8 95.19 12.00
-11 2 8 47.40 12.10
-12 3 8 115.69 14.00
9 -13 8 217.38 22.60
0 -10 8 107.59 11.00
-1 -9 8 33.60 9.30
-2 -8 8 37.80 8.70
-3 -7 8 30.80 9.00
-4 -6 8 49.80 9.20
-6 -4 8 6.80 8.50
-7 -3 8 193.18 16.60
10 -8 8 53.69 13.30
-8 -2 8 53.59 11.00
10 -9 8 6.20 10.50
-9 -1 8 3.60 10.00
10 -10 8 -7.10 10.20
-10 0 8 1.50 9.90
-11 1 8 7.20 10.50
10 -11 8 6.20 9.70
10 -12 8 146.89 15.10
-12 2 8 198.78 16.50
10 -13 8 9.80 10.50
-13 3 8 20.50 12.30
0 -11 8 50.49 8.90
-1 -10 8 30.80 8.60
-2 -9 8 17.90 8.50
-3 -8 8 18.70 9.30
-4 -7 8 125.79 14.50
11 -5 8 11.80 9.30
-5 -6 8 26.10 9.80
11 -6 8 31.90 11.00
-6 -5 8 45.90 10.60
11 -7 8 -3.90 9.10
-7 -4 8 22.00 10.30
11 -8 8 86.59 12.10
-8 -3 8 98.79 12.30
11 -9 8 7.90 9.50
-9 -2 8 19.60 11.00
11 -10 8 47.90 10.80
-10 -1 8 65.79 12.20
11 -11 8 17.70 10.90
-11 0 8 15.10 11.30
11 -12 8 7.50 11.40
-12 1 8 6.20 10.90
0 -12 8 8.30 8.10
-1 -11 8 180.78 15.20
12 -2 8 5.40 15.90
-2 -10 8 7.90 9.60
-3 -9 8 94.29 11.10
12 -3 8 55.09 11.20
-4 -8 8 213.08 15.40
-5 -7 8 30.30 9.10
12 -5 8 25.50 10.70
-6 -6 8 68.59 10.30
12 -6 8 53.29 10.40
-7 -5 8 21.60 9.30
12 -7 8 36.30 11.40
12 -8 8 12.40 10.00
-8 -4 8 22.10 9.80
12 -9 8 8.00 9.70
-9 -3 8 1.60 9.70
12 -10 8 13.90 11.20
-10 -2 8 32.30 11.00
-11 -1 8 154.48 17.60
12 -11 8 122.19 13.90
-3 -10 8 180.48 14.50
13 -4 8 11.70 10.40
-4 -9 8 -5.00 9.00
-5 -8 8 46.70 9.70
13 -5 8 37.50 10.30
13 -6 8 107.79 13.20
-6 -7 8 116.19 13.20
-7 -6 8 69.09 10.40
13 -7 8 49.90 10.80
13 -8 8 77.39 12.20
-8 -5 8 74.89 11.00
13 -9 8 15.40 9.90
-9 -4 8 20.50 10.20
-10 -3 8 52.09 10.80
13 -10 8 40.00 10.90
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 70758
_shelx_res_file
;
TITL arp7 in P3
arp7rev.res
created by SHELXL-2019/3 at 15:33:30 on 27-Jan-2025
CELL 0.6889 24.1847 24.1847 6.6341 90 90 120
ZERR 3 0.0038 0.0038 0.0010 0 0 0
LATT -1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SFAC C H N O S Ni
DISP C 0.003 0.001 10.848
DISP H -0 0 0.623
DISP N 0.006 0.003 18.337
DISP Ni 0.358 1.063 4205.493
DISP O 0.011 0.006 30.192
DISP S 0.118 0.117 489.407
UNIT 90 129 51 51 9 3
SIZE 0.005 0.005 0.1
TEMP -123
OMIT -1 1 0
OMIT 0 1 0
OMIT -2 2 0
OMIT 0 2 0
L.S. 12
ACTA
BOND $H
CONF
FMAP 2
PLAN 10
HTAB N1 O29X
HTAB N2 O16'
EQIV $1 x, y, z+2
HTAB N2 O23_$1
EQIV $2 -x+y+1, -x+2, z-1
HTAB O16 O29_$2
HTAB O17 O26
EQIV $3 -x+y, -x+1, z+2
HTAB N1' O28_$3
EQIV $4 -y+1, x-y, z
HTAB N2' O17"_$4
EQIV $5 -y+1, x-y, z+1
HTAB N2' O16"_$5
HTAB N2' O28_$3
EQIV $6 x, y, z+1
HTAB O16' O17'_$6
HTAB O17' O17
HTAB N1" O22
EQIV $7 -y+2, x-y+1, z
HTAB N2" O16X_$7
HTAB N2" O24
EQIV $9 -x+y+1, -x+1, z+1
EQIV $10 -x+y+1, -x+1, z
HTAB O16" N3"
HTAB O17" O30
SIMU O29 > O30X
SADI C15 O16 C15X O16X
SADI C12 O16 C12 O16X
SADI C12 C15 C12 C15X
SIMU 0.01 C15 C15X O16 O16X
RIGU 0.01 C15 C15X O16 O16X
SADI N21 O22 N21 O23 N21 O24
SADI O22 O23 O23 O24 O24 O22
SIMU N21 > O24
RIGU N21 > O24
WGHT 0.106500 0.270900
EXTI 0.015081
FVAR 0.60265 0.49437 0.22805 0.66158
NI1 6 1.000000 1.000000 0.773561 10.33333 0.02405 0.02405 =
0.02377 0.00000 0.00000 0.01202
N1 3 0.845331 0.810424 0.990011 11.00000 0.02826 0.02618 =
0.02203 0.00485 -0.00193 0.01348
AFIX 43
H1 2 0.852758 0.794724 1.099721 11.00000 -1.20000
AFIX 0
N2 3 0.742582 0.724627 1.001213 11.00000 0.02549 0.03676 =
0.03722 0.01398 0.00185 0.01212
AFIX 93
H2A 2 0.703580 0.701588 0.953598 11.00000 -1.20000
H2B 2 0.753626 0.712954 1.112794 11.00000 -1.20000
AFIX 0
C2 1 0.785481 0.777890 0.903062 11.00000 0.02639 0.03242 =
0.02398 0.00402 -0.00315 0.01612
N3 3 0.768452 0.795425 0.733519 11.00000 0.02236 0.03353 =
0.02484 0.00474 -0.00062 0.01397
C4 1 0.816889 0.849470 0.656424 11.00000 0.02415 0.03244 =
0.02188 0.00091 -0.00157 0.01824
C5 1 0.877167 0.885741 0.735736 11.00000 0.02165 0.02937 =
0.02504 0.00645 -0.00114 0.01408
S6 5 0.967139 0.909368 1.013962 11.00000 0.02809 0.02933 =
0.02805 0.00014 -0.00994 0.01270
C6 1 0.894119 0.866878 0.910879 11.00000 0.02320 0.02392 =
0.02220 0.00066 -0.00244 0.01078
N7 3 0.913763 0.938842 0.620302 11.00000 0.02276 0.03027 =
0.02338 0.00558 0.00046 0.01160
C8 1 0.876395 0.935015 0.472089 11.00000 0.03307 0.03906 =
0.02252 0.00734 0.00288 0.02012
AFIX 43
H8 2 0.888991 0.965774 0.367335 11.00000 -1.20000
AFIX 0
N9 3 0.816387 0.881149 0.484622 11.00000 0.02524 0.03347 =
0.02389 0.00621 0.00024 0.01723
C10 1 0.761725 0.859728 0.345815 11.00000 0.02301 0.05098 =
0.02001 0.00504 -0.00307 0.01946
AFIX 13
H10 2 0.741642 0.812797 0.321008 11.00000 -1.20000
AFIX 0
O11 4 0.786356 0.893527 0.164403 11.00000 0.03596 0.06265 =
0.02188 0.00822 0.00111 0.03636
C12 1 0.739711 0.906683 0.072699 11.00000 0.03077 0.04909 =
0.02920 0.00456 -0.00752 0.02513
AFIX 13
H12 2 0.724597 0.884314 -0.059698 11.00000 -1.20000
AFIX 0
C13 1 0.685074 0.885711 0.219826 11.00000 0.03768 0.07117 =
0.03429 0.00515 0.00187 0.03952
AFIX 13
H13 2 0.673181 0.919553 0.236344 11.00000 -1.20000
AFIX 0
C14 1 0.712068 0.875460 0.417611 11.00000 0.04221 0.10177 =
0.02824 0.00934 0.00341 0.04832
AFIX 23
H14A 2 0.731535 0.914610 0.501232 11.00000 -1.20000
H14B 2 0.678357 0.839805 0.496635 11.00000 -1.20000
AFIX 0
PART 1
C15 1 0.770192 0.979763 0.048548 21.00000 0.03493 0.05086 =
0.07048 0.01274 0.00148 0.02765
AFIX 23
H15A 2 0.810357 0.996758 -0.029315 21.00000 -1.20000
H15B 2 0.740745 0.989553 -0.026559 21.00000 -1.20000
AFIX 0
O16 4 0.783374 1.009816 0.244580 21.00000 0.04866 0.05886 =
0.07490 -0.01146 -0.01156 0.02179
AFIX 147
H16 2 0.810439 1.003703 0.304599 21.00000 -1.50000
AFIX 0
PART 2
C15X 1 0.771885 0.971652 -0.041461 -21.00000 0.05460 0.06434 =
0.05990 0.01919 -0.01280 0.02219
AFIX 23
H15C 2 0.806486 0.974723 -0.128899 -21.00000 -1.20000
H15D 2 0.740030 0.974457 -0.128012 -21.00000 -1.20000
AFIX 0
O16X 4 0.797927 1.023758 0.102915 -21.00000 0.08590 0.05089 =
0.10034 0.03062 -0.00447 0.01381
AFIX 147
H16X 2 0.828273 1.056334 0.049731 -21.00000 -1.50000
AFIX 0
PART 0
O17 4 0.631354 0.826849 0.163455 11.00000 0.03021 0.07811 =
0.05764 0.03529 -0.00173 0.01568
AFIX 147
H17 2 0.612377 0.832828 0.067210 11.00000 -1.50000
AFIX 0
NI2 6 0.333333 0.666667 0.997334 10.33333 0.02275 0.02275 =
0.02089 0.00000 0.00000 0.01138
N1' 3 0.342568 0.494581 1.186870 11.00000 0.02952 0.02587 =
0.02297 0.00673 0.00460 0.01257
AFIX 43
H1' 2 0.322949 0.475478 1.299169 11.00000 -1.20000
AFIX 0
N2' 3 0.382508 0.425176 1.173234 11.00000 0.05088 0.03487 =
0.03354 0.01054 0.00886 0.02689
AFIX 93
H2'1 2 0.405534 0.410652 1.115778 11.00000 -1.20000
H2'2 2 0.362111 0.408077 1.286442 11.00000 -1.20000
AFIX 0
C2' 1 0.378545 0.472831 1.089220 11.00000 0.02622 0.02522 =
0.02139 0.00052 0.00008 0.01226
N3' 3 0.410117 0.498140 0.916398 11.00000 0.03654 0.02738 =
0.02575 0.00378 0.00176 0.01934
C4' 1 0.404156 0.546919 0.850859 11.00000 0.02460 0.02363 =
0.01951 0.00054 0.00204 0.01130
C5' 1 0.369648 0.571749 0.943666 11.00000 0.02388 0.02423 =
0.02221 0.00008 0.00107 0.01235
S6' 5 0.294059 0.573762 1.233207 11.00000 0.03262 0.03274 =
0.02419 0.00471 0.00941 0.01870
C6' 1 0.335848 0.544328 1.117989 11.00000 0.02180 0.02623 =
0.02237 0.00054 0.00116 0.01024
N7' 3 0.375265 0.623168 0.836684 11.00000 0.02402 0.02728 =
0.02275 0.00358 0.00291 0.01646
C8' 1 0.411150 0.628939 0.680562 11.00000 0.02359 0.02604 =
0.02156 0.00512 0.00191 0.01426
AFIX 43
H8' 2 0.422802 0.660708 0.579526 11.00000 -1.20000
AFIX 0
N9' 3 0.430194 0.583405 0.679537 11.00000 0.02392 0.02545 =
0.02263 0.00158 0.00436 0.01339
C10' 1 0.470988 0.572416 0.537554 11.00000 0.02812 0.03806 =
0.02231 -0.00462 0.00168 0.01558
AFIX 13
H10' 2 0.447782 0.527082 0.490290 11.00000 -1.20000
AFIX 0
O11' 4 0.528153 0.585456 0.633011 11.00000 0.02626 0.04767 =
0.03351 0.00771 0.00425 0.02108
C12' 1 0.575295 0.652025 0.599391 11.00000 0.02307 0.05191 =
0.03122 0.00415 0.00259 0.01399
AFIX 13
H12' 2 0.615640 0.654302 0.552046 11.00000 -1.20000
AFIX 0
C13' 1 0.551190 0.677051 0.434227 11.00000 0.02697 0.03917 =
0.02419 0.00044 0.00571 0.01187
AFIX 13
H13' 2 0.538225 0.707090 0.491849 11.00000 -1.20000
AFIX 0
C14' 1 0.492746 0.617465 0.355441 11.00000 0.02920 0.03869 =
0.01932 0.00290 0.00265 0.01771
AFIX 23
H14C 2 0.503915 0.598885 0.240263 11.00000 -1.20000
H14D 2 0.459143 0.626969 0.312797 11.00000 -1.20000
AFIX 0
C15' 1 0.589097 0.688409 0.796176 11.00000 0.03165 0.04709 =
0.03480 0.00093 0.00130 0.01416
AFIX 23
H15E 2 0.623155 0.733281 0.776044 11.00000 -1.20000
H15F 2 0.550262 0.688286 0.844021 11.00000 -1.20000
AFIX 0
O16' 4 0.608804 0.658659 0.940617 11.00000 0.03900 0.05654 =
0.03187 0.00206 -0.00423 0.01703
AFIX 147
H16' 2 0.599697 0.665463 1.056769 11.00000 -1.50000
AFIX 0
O17' 4 0.597598 0.708146 0.283325 11.00000 0.03333 0.05498 =
0.03273 0.01232 0.00860 0.01701
AFIX 147
H17' 2 0.611091 0.747575 0.288022 11.00000 -1.50000
AFIX 0
NI3 6 0.666667 0.333333 0.034781 10.33333 0.03542 0.03542 =
0.01910 0.00000 0.00000 0.01771
N1" 3 0.759582 0.545641 -0.062745 11.00000 0.04710 0.05141 =
0.02350 0.00334 -0.00268 0.03391
AFIX 43
H1" 2 0.745559 0.559047 -0.163220 11.00000 -1.20000
AFIX 0
N2" 3 0.833802 0.652118 0.001650 11.00000 0.07944 0.04598 =
0.03724 0.00258 -0.01411 0.04146
AFIX 93
H2"1 2 0.865319 0.682146 0.072282 11.00000 -1.20000
H2"2 2 0.819367 0.662330 -0.105503 11.00000 -1.20000
AFIX 0
C2" 1 0.807741 0.590729 0.057365 11.00000 0.04895 0.04243 =
0.02918 0.00503 -0.00427 0.03129
N3" 3 0.830877 0.576686 0.221851 11.00000 0.04847 0.03665 =
0.02180 0.00364 -0.00391 0.02651
C4" 1 0.801789 0.513094 0.256896 11.00000 0.03128 0.03667 =
0.02236 0.00329 -0.00047 0.01914
C5" 1 0.754957 0.465445 0.135850 11.00000 0.02922 0.03904 =
0.02060 -0.00043 0.00090 0.01764
S6" 5 0.676017 0.423317 -0.181044 11.00000 0.04395 0.04975 =
0.02335 -0.00011 -0.00682 0.02432
C6" 1 0.732713 0.481572 -0.033698 11.00000 0.03128 0.04573 =
0.02372 0.00207 0.00060 0.02415
N7" 3 0.736142 0.405828 0.209748 11.00000 0.03314 0.03727 =
0.02227 -0.00030 -0.00303 0.01647
C8" 1 0.769552 0.415736 0.374728 11.00000 0.03049 0.03630 =
0.02286 0.00487 0.00031 0.01665
AFIX 43
H8" 2 0.766162 0.382450 0.459155 11.00000 -1.20000
AFIX 0
N9" 3 0.810164 0.479653 0.412709 11.00000 0.02842 0.03667 =
0.02424 0.00608 -0.00144 0.01611
C10" 1 0.850563 0.502603 0.590966 11.00000 0.03074 0.04016 =
0.02484 0.00223 -0.00329 0.02059
AFIX 13
H10" 2 0.829980 0.471253 0.703238 11.00000 -1.20000
AFIX 0
O11" 4 0.857445 0.562642 0.648836 11.00000 0.03163 0.04240 =
0.03103 -0.00278 -0.00536 0.01884
C12" 1 0.921986 0.604589 0.717690 11.00000 0.03402 0.04625 =
0.03051 0.00128 -0.00117 0.01972
AFIX 13
H12" 2 0.919517 0.617680 0.858876 11.00000 -1.20000
AFIX 0
C13" 1 0.953702 0.563956 0.725120 11.00000 0.03372 0.03516 =
0.04082 0.00042 -0.00781 0.01704
AFIX 13
H13" 2 1.000688 0.589666 0.699604 11.00000 -1.20000
AFIX 0
C14" 1 0.918686 0.515007 0.558556 11.00000 0.03192 0.03278 =
0.04632 0.00269 -0.00175 0.01937
AFIX 23
H14E 2 0.921299 0.475798 0.578191 11.00000 -1.20000
H14F 2 0.935175 0.532921 0.423217 11.00000 -1.20000
AFIX 0
C15" 1 0.952817 0.663918 0.590429 11.00000 0.05757 0.02639 =
0.04278 -0.00356 -0.00467 0.01649
AFIX 23
H15G 2 0.928451 0.686583 0.605013 11.00000 -1.20000
H15H 2 0.996642 0.692550 0.640687 11.00000 -1.20000
AFIX 0
O16" 4 0.955823 0.651080 0.382893 11.00000 0.04749 0.03545 =
0.03870 0.00375 -0.00011 0.01438
AFIX 147
H16" 2 0.921183 0.642060 0.326703 11.00000 -1.50000
AFIX 0
O17" 4 0.939532 0.534732 0.921028 11.00000 0.03983 0.04535 =
0.04218 0.00995 -0.00732 0.01853
AFIX 147
H17" 2 0.955572 0.511051 0.931634 11.00000 -1.50000
AFIX 0
N21 3 0.750996 0.639284 -0.468254 11.00000 0.08784 0.15593 =
0.08507 0.05969 0.00250 0.04915
O22 4 0.715738 0.588392 -0.377732 11.00000 0.11013 0.11873 =
0.10109 0.06749 -0.03890 0.03073
O23 4 0.738038 0.656742 -0.630630 11.00000 0.22118 0.27844 =
0.08943 0.10178 0.02145 0.17610
O24 4 0.806575 0.680508 -0.389173 11.00000 0.12470 0.17527 =
0.06507 0.03185 0.01598 0.11171
N25 3 0.580777 0.857743 -0.318685 11.00000 0.04489 0.04712 =
0.03474 0.00364 0.00309 0.02970
O26 4 0.620472 0.886444 -0.186461 11.00000 0.06229 0.11961 =
0.03647 0.00454 -0.01000 0.06157
O27 4 0.542218 0.799252 -0.301406 11.00000 0.10963 0.04771 =
0.09467 0.01302 0.03716 0.03932
O28 4 0.576382 0.887667 -0.463302 11.00000 0.05643 0.05581 =
0.03053 0.00309 -0.00458 0.03126
PART 1
O29 4 0.922910 0.798761 1.472286 31.00000 0.08706 0.08269 =
0.09937 -0.00131 -0.00246 0.04769
O30 4 0.966481 0.443642 0.998124 41.00000 0.09027 0.07727 =
0.11721 0.06698 0.06977 0.06952
PART 2
O29X 4 0.873502 0.770425 1.337614 -31.00000 0.05168 0.14364 =
0.07762 0.07910 -0.00429 0.03694
O30X 4 0.924843 0.392537 1.105198 -41.00000 0.04058 0.04609 =
0.17235 0.02754 0.03456 0.02108
HKLF 4
REM arp7 in P3
REM wR2 = 0.1566, GooF = S = 1.048, Restrained GooF = 1.052 for all data
REM R1 = 0.0560 for 8773 Fo > 4sig(Fo) and 0.0693 for all 10450 data
REM 660 parameters refined using 94 restraints
END
WGHT 0.1048 0.4336
REM Highest difference peak 1.264, deepest hole -0.553, 1-sigma level 0.092
Q1 1 0.8418 0.7368 1.4600 11.00000 0.05 1.26
Q2 1 0.8577 0.7295 -0.3710 11.00000 0.05 1.24
Q3 1 0.7918 0.7004 -0.6150 11.00000 0.05 0.82
Q4 1 0.8726 0.7532 1.2872 11.00000 0.05 0.55
Q5 1 0.5426 0.8167 -0.4397 11.00000 0.05 0.54
Q6 1 0.8589 0.3620 1.2928 11.00000 0.05 0.53
Q7 1 1.0240 1.0289 0.8195 11.00000 0.05 0.53
Q8 1 0.9300 0.4013 0.9419 11.00000 0.05 0.52
Q9 1 0.8917 0.7976 1.3666 11.00000 0.05 0.49
Q10 1 0.8426 0.7657 1.3670 11.00000 0.05 0.48
;
_shelx_res_checksum 57609
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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
Ni Ni1 1.000000 1.000000 0.77356(18) 0.0240(3) Uani d 1 . .
N N1 0.8453(2) 0.8104(2) 0.9900(7) 0.0256(9) Uani d 1 . .
H H1 0.852758 0.794724 1.099721 0.031 Uiso calc 1 . .
N N2 0.7426(2) 0.7246(3) 1.0012(9) 0.0347(12) Uani d 1 . .
H H2A 0.703580 0.701588 0.953598 0.042 Uiso calc 1 . .
H H2B 0.753626 0.712954 1.112794 0.042 Uiso calc 1 . .
C C2 0.7855(3) 0.7779(3) 0.9031(9) 0.0270(11) Uani d 1 . .
N N3 0.7685(2) 0.7954(2) 0.7335(7) 0.0269(10) Uani d 1 . .
C C4 0.8169(3) 0.8495(3) 0.6564(9) 0.0243(10) Uani d 1 . .
C C5 0.8772(2) 0.8857(3) 0.7357(9) 0.0248(11) Uani d 1 . .
S S6 0.96714(7) 0.90937(7) 1.0140(2) 0.0292(3) Uani d 1 . .
C C6 0.8941(3) 0.8669(2) 0.9109(8) 0.0235(10) Uani d 1 . .
N N7 0.9138(2) 0.9388(2) 0.6203(7) 0.0262(10) Uani d 1 . .
C C8 0.8764(3) 0.9350(3) 0.4721(9) 0.0306(12) Uani d 1 . .
H H8 0.888991 0.965774 0.367335 0.037 Uiso calc 1 . .
N N9 0.8164(2) 0.8811(2) 0.4846(7) 0.0264(10) Uani d 1 . .
C C10 0.7617(3) 0.8597(3) 0.3458(9) 0.0309(12) Uani d 1 . .
H H10 0.741642 0.812797 0.321008 0.037 Uiso calc 1 . .
O O11 0.7864(2) 0.8935(2) 0.1644(6) 0.0350(10) Uani d 1 . .
C C12 0.7397(3) 0.9067(3) 0.0727(10) 0.0341(13) Uani d 1 . .
H H12 0.724597 0.884314 -0.059698 0.041 Uiso calc 1 A 1
C C13 0.6851(3) 0.8857(4) 0.2198(11) 0.0422(16) Uani d 1 . .
H H13 0.673181 0.919553 0.236344 0.051 Uiso calc 1 . .
C C14 0.7121(4) 0.8755(5) 0.4176(11) 0.052(2) Uani d 1 . .
H H14A 0.731535 0.914610 0.501232 0.062 Uiso calc 1 . .
H H14B 0.678357 0.839805 0.496635 0.062 Uiso calc 1 . .
C C15 0.7702(10) 0.9798(8) 0.049(4) 0.049(4) Uani d 0.49(2) B 1
H H15A 0.810357 0.996758 -0.029315 0.059 Uiso calc 0.49(2) B 1
H H15B 0.740745 0.989553 -0.026559 0.059 Uiso calc 0.49(2) B 1
O O16 0.7834(6) 1.0098(7) 0.245(3) 0.063(5) Uani d 0.49(2) B 1
H H16 0.810439 1.003703 0.304599 0.095 Uiso calc 0.49(2) B 1
C C15X 0.7719(13) 0.9717(10) -0.041(4) 0.063(6) Uani d 0.51(2) B 2
H H15C 0.806486 0.974723 -0.128899 0.076 Uiso calc 0.51(2) B 2
H H15D 0.740030 0.974457 -0.128012 0.076 Uiso calc 0.51(2) B 2
O O16X 0.7979(9) 1.0238(6) 0.103(3) 0.088(6) Uani d 0.51(2) B 2
H H16X 0.828273 1.056334 0.049731 0.132 Uiso calc 0.51(2) B 2
O O17 0.6314(2) 0.8268(3) 0.1635(10) 0.0604(17) Uani d 1 . .
H H17 0.612377 0.832828 0.067210 0.091 Uiso calc 1 . .
Ni Ni2 0.333333 0.666667 0.99733(18) 0.0221(3) Uani d 1 . .
N N1' 0.3426(2) 0.4946(2) 1.1869(7) 0.0267(10) Uani d 1 . .
H H1' 0.322949 0.475478 1.299169 0.032 Uiso calc 1 . .
N N2' 0.3825(3) 0.4252(3) 1.1732(9) 0.0373(12) Uani d 1 . .
H H2'1 0.405534 0.410652 1.115778 0.045 Uiso calc 1 . .
H H2'2 0.362111 0.408077 1.286442 0.045 Uiso calc 1 . .
C C2' 0.3785(3) 0.4728(3) 1.0892(8) 0.0245(10) Uani d 1 . .
N N3' 0.4101(2) 0.4981(2) 0.9164(8) 0.0284(10) Uani d 1 . .
C C4' 0.4042(3) 0.5469(2) 0.8509(8) 0.0229(10) Uani d 1 . .
C C5' 0.3696(2) 0.5717(2) 0.9437(8) 0.0233(10) Uani d 1 . .
S S6' 0.29406(7) 0.57376(7) 1.2332(2) 0.0288(3) Uani d 1 . .
C C6' 0.3358(2) 0.5443(3) 1.1180(8) 0.0243(10) Uani d 1 . .
N N7' 0.3753(2) 0.6232(2) 0.8367(7) 0.0231(9) Uani d 1 . .
C C8' 0.4111(2) 0.6289(3) 0.6806(8) 0.0229(10) Uani d 1 . .
H H8' 0.422802 0.660708 0.579526 0.027 Uiso calc 1 . .
N N9' 0.4302(2) 0.5834(2) 0.6795(7) 0.0235(9) Uani d 1 . .
C C10' 0.4710(3) 0.5724(3) 0.5376(9) 0.0299(12) Uani d 1 . .
H H10' 0.447782 0.527082 0.490290 0.036 Uiso calc 1 . .
O O11' 0.5282(2) 0.5855(2) 0.6330(7) 0.0347(10) Uani d 1 . .
C C12' 0.5753(3) 0.6520(4) 0.5994(10) 0.0375(14) Uani d 1 . .
H H12' 0.615640 0.654302 0.552046 0.045 Uiso calc 1 . .
C C13' 0.5512(3) 0.6771(3) 0.4342(9) 0.0322(12) Uani d 1 . .
H H13' 0.538225 0.707090 0.491849 0.039 Uiso calc 1 . .
C C14' 0.4927(3) 0.6175(3) 0.3554(9) 0.0287(11) Uani d 1 . .
H H14C 0.503915 0.598885 0.240263 0.034 Uiso calc 1 . .
H H14D 0.459143 0.626969 0.312797 0.034 Uiso calc 1 . .
C C15' 0.5891(3) 0.6884(4) 0.7962(10) 0.0403(15) Uani d 1 . .
H H15E 0.623155 0.733281 0.776044 0.048 Uiso calc 1 . .
H H15F 0.550262 0.688286 0.844021 0.048 Uiso calc 1 . .
O O16' 0.6088(2) 0.6587(3) 0.9406(8) 0.0455(12) Uani d 1 . .
H H16' 0.599697 0.665463 1.056769 0.068 Uiso calc 1 . .
O O17' 0.5976(2) 0.7081(3) 0.2833(7) 0.0426(11) Uani d 1 . .
H H17' 0.611091 0.747575 0.288022 0.064 Uiso calc 1 . .
Ni Ni3 0.666667 0.333333 0.03478(18) 0.0300(3) Uani d 1 . .
N N1" 0.7596(3) 0.5456(3) -0.0627(8) 0.0365(12) Uani d 1 . .
H H1" 0.745559 0.559047 -0.163220 0.044 Uiso calc 1 . .
N N2" 0.8338(4) 0.6521(3) 0.0016(10) 0.0497(16) Uani d 1 . .
H H2"1 0.865319 0.682146 0.072282 0.060 Uiso calc 1 . .
H H2"2 0.819367 0.662330 -0.105503 0.060 Uiso calc 1 . .
C C2" 0.8077(3) 0.5907(3) 0.0574(10) 0.0364(14) Uani d 1 . .
N N3" 0.8309(3) 0.5767(3) 0.2219(8) 0.0333(11) Uani d 1 . .
C C4" 0.8018(3) 0.5131(3) 0.2569(9) 0.0291(11) Uani d 1 . .
C C5" 0.7550(3) 0.4654(3) 0.1359(9) 0.0294(12) Uani d 1 . .
S S6" 0.67602(8) 0.42332(9) -0.1810(2) 0.0386(4) Uani d 1 . .
C C6" 0.7327(3) 0.4816(3) -0.0337(9) 0.0314(12) Uani d 1 . .
N N7" 0.7361(2) 0.4058(3) 0.2097(8) 0.0314(10) Uani d 1 . .
C C8" 0.7696(3) 0.4157(3) 0.3747(9) 0.0299(12) Uani d 1 . .
H H8" 0.766162 0.382450 0.459155 0.036 Uiso calc 1 . .
N N9" 0.8102(2) 0.4797(2) 0.4127(8) 0.0298(10) Uani d 1 . .
C C10" 0.8506(3) 0.5026(3) 0.5910(9) 0.0306(12) Uani d 1 . .
H H10" 0.829980 0.471253 0.703238 0.037 Uiso calc 1 . .
O O11" 0.8574(2) 0.5626(2) 0.6488(7) 0.0349(10) Uani d 1 . .
C C12" 0.9220(3) 0.6046(3) 0.7177(10) 0.0371(14) Uani d 1 . .
H H12" 0.919517 0.617680 0.858876 0.044 Uiso calc 1 . .
C C13" 0.9537(3) 0.5640(3) 0.7251(11) 0.0366(14) Uani d 1 . .
H H13" 1.000688 0.589666 0.699604 0.044 Uiso calc 1 . .
C C14" 0.9187(3) 0.5150(3) 0.5586(11) 0.0356(14) Uani d 1 . .
H H14E 0.921299 0.475798 0.578191 0.043 Uiso calc 1 . .
H H14F 0.935175 0.532921 0.423217 0.043 Uiso calc 1 . .
C C15" 0.9528(4) 0.6639(3) 0.5904(12) 0.0442(16) Uani d 1 . .
H H15G 0.928451 0.686583 0.605013 0.053 Uiso calc 1 . .
H H15H 0.996642 0.692550 0.640687 0.053 Uiso calc 1 . .
O O16" 0.9558(2) 0.6511(2) 0.3829(8) 0.0434(11) Uani d 1 . .
H H16" 0.921183 0.642060 0.326703 0.065 Uiso calc 1 . .
O O17" 0.9395(2) 0.5347(2) 0.9210(8) 0.0437(12) Uani d 1 . .
H H17" 0.955572 0.511051 0.931634 0.066 Uiso calc 1 . .
N N21 0.7510(5) 0.6393(6) -0.4683(17) 0.115(4) Uani d 1 . .
O O22 0.7157(5) 0.5884(5) -0.3777(16) 0.122(4) Uani d 1 . .
O O23 0.7380(7) 0.6567(8) -0.6306(17) 0.174(6) Uani d 1 . .
O O24 0.8066(5) 0.6805(6) -0.3892(13) 0.105(3) Uani d 1 . .
N N25 0.5808(3) 0.8577(3) -0.3187(9) 0.0393(13) Uani d 1 . .
O O26 0.6205(3) 0.8864(4) -0.1865(9) 0.0656(18) Uani d 1 . .
O O27 0.5422(4) 0.7993(3) -0.3014(13) 0.084(2) Uani d 1 . .
O O28 0.5764(3) 0.8877(3) -0.4633(8) 0.0462(12) Uani d 1 . .
O O29 0.9229(19) 0.7988(18) 1.472(6) 0.087(12) Uani d 0.23(2) C 1
O O30 0.9665(5) 0.4436(5) 0.9981(19) 0.083(5) Uani d 0.66(2) D 1
O O29X 0.8735(4) 0.7704(6) 1.3376(15) 0.096(5) Uani d 0.77(2) C 2
O O30X 0.9248(9) 0.3925(9) 1.105(5) 0.087(9) Uani d 0.34(2) D 2
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
Ni1 0.0240(4) 0.0240(4) 0.0238(6) 0.01202(18) 0.000 0.000
N1 0.028(2) 0.026(2) 0.022(2) 0.0135(19) -0.0019(18) 0.0049(17)
N2 0.025(2) 0.037(3) 0.037(3) 0.012(2) 0.002(2) 0.014(2)
C2 0.026(2) 0.032(3) 0.024(3) 0.016(2) -0.003(2) 0.004(2)
N3 0.022(2) 0.034(2) 0.025(2) 0.0140(19) -0.0006(18) 0.0047(19)
C4 0.024(2) 0.032(3) 0.022(3) 0.018(2) -0.002(2) 0.001(2)
C5 0.022(2) 0.029(3) 0.025(3) 0.014(2) -0.001(2) 0.006(2)
S6 0.0281(7) 0.0293(7) 0.0280(7) 0.0127(6) -0.0099(6) 0.0001(6)
C6 0.023(2) 0.024(2) 0.022(3) 0.011(2) -0.0024(19) 0.001(2)
N7 0.023(2) 0.030(2) 0.023(2) 0.0116(19) 0.0005(18) 0.0056(18)
C8 0.033(3) 0.039(3) 0.023(3) 0.020(3) 0.003(2) 0.007(2)
N9 0.025(2) 0.033(2) 0.024(2) 0.017(2) 0.0002(18) 0.0062(19)
C10 0.023(2) 0.051(3) 0.020(3) 0.019(3) -0.003(2) 0.005(2)
O11 0.036(2) 0.063(3) 0.022(2) 0.036(2) 0.0011(17) 0.008(2)
C12 0.031(3) 0.049(4) 0.029(3) 0.025(3) -0.008(2) 0.005(3)
C13 0.038(3) 0.071(5) 0.034(4) 0.040(3) 0.002(3) 0.005(3)
C14 0.042(4) 0.102(6) 0.028(4) 0.048(4) 0.003(3) 0.009(4)
C15 0.035(6) 0.051(7) 0.070(12) 0.028(5) 0.001(9) 0.013(8)
O16 0.049(7) 0.059(8) 0.075(10) 0.022(6) -0.012(6) -0.011(7)
C15X 0.055(8) 0.064(9) 0.060(12) 0.022(7) -0.013(10) 0.019(9)
O16X 0.086(9) 0.051(7) 0.100(12) 0.014(7) -0.004(9) 0.031(8)
O17 0.030(2) 0.078(4) 0.058(4) 0.016(2) -0.002(2) 0.035(3)
Ni2 0.0228(4) 0.0228(4) 0.0209(6) 0.01138(18) 0.000 0.000
N1' 0.030(2) 0.026(2) 0.023(2) 0.0126(19) 0.0046(18) 0.0067(18)
N2' 0.051(3) 0.035(3) 0.034(3) 0.027(3) 0.009(2) 0.011(2)
C2' 0.026(2) 0.025(2) 0.021(3) 0.012(2) 0.000(2) 0.001(2)
N3' 0.037(2) 0.027(2) 0.026(2) 0.019(2) 0.002(2) 0.0038(19)
C4' 0.025(2) 0.024(2) 0.020(2) 0.011(2) 0.0020(19) 0.0005(19)
C5' 0.024(2) 0.024(2) 0.022(3) 0.012(2) 0.001(2) 0.000(2)
S6' 0.0326(7) 0.0327(7) 0.0242(7) 0.0187(6) 0.0094(6) 0.0047(6)
C6' 0.022(2) 0.026(3) 0.022(3) 0.010(2) 0.001(2) 0.001(2)
N7' 0.024(2) 0.027(2) 0.023(2) 0.0165(18) 0.0029(17) 0.0036(17)
C8' 0.024(2) 0.026(2) 0.022(3) 0.014(2) 0.002(2) 0.005(2)
N9' 0.024(2) 0.025(2) 0.023(2) 0.0134(18) 0.0044(18) 0.0016(17)
C10' 0.028(3) 0.038(3) 0.022(3) 0.016(2) 0.002(2) -0.005(2)
O11' 0.026(2) 0.048(3) 0.034(2) 0.0211(19) 0.0043(17) 0.0077(19)
C12' 0.023(3) 0.052(4) 0.031(3) 0.014(3) 0.003(2) 0.004(3)
C13' 0.027(3) 0.039(3) 0.024(3) 0.012(2) 0.006(2) 0.000(2)
C14' 0.029(3) 0.039(3) 0.019(3) 0.018(2) 0.003(2) 0.003(2)
C15' 0.032(3) 0.047(4) 0.035(4) 0.014(3) 0.001(3) 0.001(3)
O16' 0.039(3) 0.057(3) 0.032(3) 0.017(2) -0.004(2) 0.002(2)
O17' 0.033(2) 0.055(3) 0.033(2) 0.017(2) 0.0086(19) 0.012(2)
Ni3 0.0354(4) 0.0354(4) 0.0191(6) 0.0177(2) 0.000 0.000
N1" 0.047(3) 0.051(3) 0.023(3) 0.034(3) -0.003(2) 0.003(2)
N2" 0.079(5) 0.046(3) 0.037(3) 0.041(3) -0.014(3) 0.003(3)
C2" 0.049(4) 0.042(3) 0.029(3) 0.031(3) -0.004(3) 0.005(3)
N3" 0.048(3) 0.037(3) 0.022(2) 0.027(2) -0.004(2) 0.004(2)
C4" 0.031(3) 0.037(3) 0.022(3) 0.019(2) 0.000(2) 0.003(2)
C5" 0.029(3) 0.039(3) 0.021(3) 0.018(2) 0.001(2) 0.000(2)
S6" 0.0439(9) 0.0497(9) 0.0234(8) 0.0243(7) -0.0068(6) -0.0001(6)
C6" 0.031(3) 0.046(3) 0.024(3) 0.024(3) 0.001(2) 0.002(2)
N7" 0.033(2) 0.037(3) 0.022(2) 0.016(2) -0.0030(19) 0.000(2)
C8" 0.030(3) 0.036(3) 0.023(3) 0.017(2) 0.000(2) 0.005(2)
N9" 0.028(2) 0.037(3) 0.024(2) 0.016(2) -0.0014(19) 0.006(2)
C10" 0.031(3) 0.040(3) 0.025(3) 0.021(2) -0.003(2) 0.002(2)
O11" 0.032(2) 0.042(2) 0.031(2) 0.0188(19) -0.0054(17) -0.0028(18)
C12" 0.034(3) 0.046(4) 0.031(3) 0.020(3) -0.001(2) 0.001(3)
C13" 0.034(3) 0.035(3) 0.041(4) 0.017(3) -0.008(3) 0.000(3)
C14" 0.032(3) 0.033(3) 0.046(4) 0.019(3) -0.002(3) 0.003(3)
C15" 0.058(4) 0.026(3) 0.043(4) 0.016(3) -0.005(3) -0.004(3)
O16" 0.047(3) 0.035(2) 0.039(3) 0.014(2) 0.000(2) 0.004(2)
O17" 0.040(2) 0.045(3) 0.042(3) 0.019(2) -0.007(2) 0.010(2)
N21 0.088(7) 0.156(10) 0.085(7) 0.049(7) 0.003(5) 0.060(7)
O22 0.110(6) 0.119(7) 0.101(7) 0.031(5) -0.039(5) 0.067(6)
O23 0.221(14) 0.278(17) 0.089(7) 0.176(14) 0.021(8) 0.102(9)
O24 0.125(6) 0.175(9) 0.065(5) 0.112(6) 0.016(5) 0.032(5)
N25 0.045(3) 0.047(3) 0.035(3) 0.030(3) 0.003(2) 0.004(2)
O26 0.062(4) 0.120(6) 0.036(3) 0.062(4) -0.010(3) 0.005(3)
O27 0.110(6) 0.048(3) 0.095(6) 0.039(4) 0.037(5) 0.013(4)
O28 0.056(3) 0.056(3) 0.031(3) 0.031(3) -0.005(2) 0.003(2)
O29 0.09(2) 0.08(2) 0.10(3) 0.048(18) -0.002(19) -0.001(19)
O30 0.090(7) 0.077(7) 0.117(9) 0.070(6) 0.070(7) 0.067(6)
O29X 0.052(5) 0.144(10) 0.078(7) 0.037(5) -0.004(4) 0.079(7)
O30X 0.041(9) 0.046(10) 0.17(2) 0.021(8) 0.035(12) 0.028(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1180 0.1170 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3580 1.0630 '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
S6 Ni1 S6 2_765 3_675 83.59(6) ?
S6 Ni1 S6 . 2_765 83.59(6) yes
S6 Ni1 S6 . 3_675 83.59(6) ?
S6 Ni1 N7 . . 85.61(13) yes
S6 Ni1 N7 2_765 . 168.37(14) ?
S6 Ni1 N7 2_765 3_675 90.95(14) ?
S6 Ni1 N7 2_765 2_765 85.61(13) ?
S6 Ni1 N7 3_675 . 90.95(14) ?
S6 Ni1 N7 3_675 3_675 85.61(13) ?
S6 Ni1 N7 3_675 2_765 168.38(14) ?
S6 Ni1 N7 . 3_675 168.38(14) yes
S6 Ni1 N7 . 2_765 90.95(14) yes
N7 Ni1 N7 . 3_675 98.88(17) yes
N7 Ni1 N7 . 2_765 98.88(17) ?
N7 Ni1 N7 3_675 2_765 98.88(18) ?
H1 N1 C2 . . 118.8 ?
H1 N1 C6 . . 118.8 ?
C2 N1 C6 . . 122.4(5) ?
H2A N2 H2B . . 120.0 ?
H2A N2 C2 . . 120.0 ?
H2B N2 C2 . . 120.0 ?
N1 C2 N2 . . 115.4(5) ?
N1 C2 N3 . . 124.9(5) ?
N2 C2 N3 . . 119.8(5) ?
C2 N3 C4 . . 111.8(5) ?
N3 C4 C5 . . 127.2(5) ?
N3 C4 N9 . . 127.6(5) ?
C5 C4 N9 . . 105.3(5) ?
C4 C5 C6 . . 120.4(5) ?
C4 C5 N7 . . 111.4(5) ?
C6 C5 N7 . . 128.2(5) ?
Ni1 S6 C6 . . 93.02(19) ?
N1 C6 C5 . . 113.3(5) ?
N1 C6 S6 . . 124.4(4) ?
C5 C6 S6 . . 122.3(4) ?
Ni1 N7 C5 . . 109.6(4) ?
Ni1 N7 C8 . . 144.6(4) ?
C5 N7 C8 . . 104.7(5) ?
N7 C8 H8 . . 123.7 ?
N7 C8 N9 . . 112.6(5) ?
H8 C8 N9 . . 123.7 ?
C4 N9 C8 . . 106.0(5) ?
C4 N9 C10 . . 125.2(5) ?
C8 N9 C10 . . 128.7(5) ?
N9 C10 H10 . . 110.0 ?
N9 C10 O11 . . 106.5(5) ?
N9 C10 C14 . . 113.6(5) ?
H10 C10 O11 . . 110.0 ?
H10 C10 C14 . . 110.0 ?
O11 C10 C14 . . 106.4(5) ?
C10 O11 C12 . . 109.6(4) ?
O11 C12 H12 . . 111.3 ?
O11 C12 C13 . . 107.5(5) ?
O11 C12 C15 . . 108.4(10) ?
O11 C12 C15X . . 112.0(11) ?
H12 C12 C13 . . 111.3 ?
H12 C12 C15 . . 111.3 ?
C13 C12 C15 . . 106.7(10) ?
C13 C12 C15X . . 124.4(14) ?
C12 C13 H13 . . 110.9 ?
C12 C13 C14 . . 103.6(5) ?
C12 C13 O17 . . 112.1(6) ?
H13 C13 C14 . . 110.9 ?
H13 C13 O17 . . 110.9 ?
C14 C13 O17 . . 108.2(7) ?
C10 C14 C13 . . 103.1(5) ?
C10 C14 H14A . . 111.1 ?
C10 C14 H14B . . 111.1 ?
C13 C14 H14A . . 111.1 ?
C13 C14 H14B . . 111.1 ?
H14A C14 H14B . . 109.1 ?
C12 C15 H15A . . 109.7 ?
C12 C15 H15B . . 109.7 ?
C12 C15 O16 . . 109.9(15) ?
H15A C15 H15B . . 108.2 ?
H15A C15 O16 . . 109.7 ?
H15B C15 O16 . . 109.7 ?
C15 O16 H16 . . 109.5 ?
C12 C15X H15C . . 109.7 ?
C12 C15X H15D . . 109.7 ?
C12 C15X O16X . . 109.6(16) ?
H15C C15X H15D . . 108.2 ?
H15C C15X O16X . . 109.7 ?
H15D C15X O16X . . 109.7 ?
C15X O16X H16X . . 109.5 ?
C13 O17 H17 . . 109.5 ?
S6' Ni2 S6' . 3_565 85.05(6) yes
S6' Ni2 S6' 3_565 2_665 85.05(6) ?
S6' Ni2 S6' . 2_665 85.05(6) ?
S6' Ni2 N7' . . 85.90(13) yes
S6' Ni2 N7' 3_565 3_565 85.91(13) ?
S6' Ni2 N7' 3_565 2_665 92.52(13) ?
S6' Ni2 N7' 3_565 . 170.81(14) ?
S6' Ni2 N7' . 3_565 92.52(13) yes
S6' Ni2 N7' . 2_665 170.80(14) yes
S6' Ni2 N7' 2_665 3_565 170.81(14) ?
S6' Ni2 N7' 2_665 2_665 85.90(13) ?
S6' Ni2 N7' 2_665 . 92.52(13) ?
N7' Ni2 N7' 3_565 2_665 96.16(17) ?
N7' Ni2 N7' . 3_565 96.15(17) yes
N7' Ni2 N7' . 2_665 96.15(18) ?
H1' N1' C2' . . 118.3 ?
H1' N1' C6' . . 118.3 ?
C2' N1' C6' . . 123.5(5) ?
H2'1 N2' H2'2 . . 120.0 ?
H2'1 N2' C2' . . 120.0 ?
H2'2 N2' C2' . . 120.0 ?
N1' C2' N2' . . 117.8(5) ?
N1' C2' N3' . . 123.3(5) ?
N2' C2' N3' . . 118.9(5) ?
C2' N3' C4' . . 113.2(5) ?
N3' C4' C5' . . 126.3(5) ?
N3' C4' N9' . . 128.1(5) ?
C5' C4' N9' . . 105.6(4) ?
C4' C5' C6' . . 120.2(5) ?
C4' C5' N7' . . 110.6(5) ?
C6' C5' N7' . . 129.3(5) ?
Ni2 S6' C6' . . 93.3(2) ?
N1' C6' C5' . . 113.6(5) ?
N1' C6' S6' . . 125.4(4) ?
C5' C6' S6' . . 120.9(4) ?
Ni2 N7' C5' . . 109.8(3) ?
Ni2 N7' C8' . . 144.4(4) ?
C5' N7' C8' . . 105.3(4) ?
N7' C8' H8' . . 123.7 ?
N7' C8' N9' . . 112.5(5) ?
H8' C8' N9' . . 123.7 ?
C4' N9' C8' . . 106.0(4) ?
C4' N9' C10' . . 122.7(5) ?
C8' N9' C10' . . 131.3(5) ?
N9' C10' H10' . . 109.7 ?
N9' C10' O11' . . 110.0(5) ?
N9' C10' C14' . . 113.4(5) ?
H10' C10' O11' . . 109.7 ?
H10' C10' C14' . . 109.7 ?
O11' C10' C14' . . 104.2(5) ?
C10' O11' C12' . . 108.6(5) ?
O11' C12' H12' . . 108.2 ?
O11' C12' C13' . . 108.1(5) ?
O11' C12' C15' . . 109.5(5) ?
H12' C12' C13' . . 108.2 ?
H12' C12' C15' . . 108.2 ?
C13' C12' C15' . . 114.3(6) ?
C12' C13' H13' . . 109.8 ?
C12' C13' C14' . . 103.5(5) ?
C12' C13' O17' . . 111.5(5) ?
H13' C13' C14' . . 109.8 ?
H13' C13' O17' . . 109.8 ?
C14' C13' O17' . . 112.1(5) ?
C10' C14' C13' . . 103.2(5) ?
C10' C14' H14C . . 111.1 ?
C10' C14' H14D . . 111.1 ?
C13' C14' H14C . . 111.1 ?
C13' C14' H14D . . 111.1 ?
H14C C14' H14D . . 109.1 ?
C12' C15' H15E . . 110.0 ?
C12' C15' H15F . . 110.0 ?
C12' C15' O16' . . 108.7(6) ?
H15E C15' H15F . . 108.3 ?
H15E C15' O16' . . 110.0 ?
H15F C15' O16' . . 110.0 ?
C15' O16' H16' . . 109.5 ?
C13' O17' H17' . . 109.5 ?
S6" Ni3 S6" 3_665 2_655 90.88(6) ?
S6" Ni3 S6" . 3_665 90.88(6) ?
S6" Ni3 S6" . 2_655 90.88(6) yes
S6" Ni3 N7" . . 84.43(15) yes
S6" Ni3 N7" 3_665 3_665 84.43(15) ?
S6" Ni3 N7" 3_665 . 93.31(15) ?
S6" Ni3 N7" 3_665 2_655 173.76(15) ?
S6" Ni3 N7" 2_655 3_665 93.31(15) ?
S6" Ni3 N7" 2_655 . 173.76(15) ?
S6" Ni3 N7" 2_655 2_655 84.43(15) ?
S6" Ni3 N7" . 3_665 173.76(15) yes
S6" Ni3 N7" . 2_655 93.31(15) yes
N7" Ni3 N7" . 3_665 91.7(2) yes
N7" Ni3 N7" 3_665 2_655 91.7(2) ?
N7" Ni3 N7" . 2_655 91.7(2) ?
H1" N1" C2" . . 118.3 ?
H1" N1" C6" . . 118.3 ?
C2" N1" C6" . . 123.4(5) ?
H2"1 N2" H2"2 . . 120.0 ?
H2"1 N2" C2" . . 120.0 ?
H2"2 N2" C2" . . 120.0 ?
N1" C2" N2" . . 117.3(6) ?
N1" C2" N3" . . 124.1(6) ?
N2" C2" N3" . . 118.6(6) ?
C2" N3" C4" . . 112.4(6) ?
N3" C4" C5" . . 125.8(5) ?
N3" C4" N9" . . 130.2(6) ?
C5" C4" N9" . . 104.0(5) ?
C4" C5" C6" . . 120.2(6) ?
C4" C5" N7" . . 111.6(5) ?
C6" C5" N7" . . 128.1(6) ?
Ni3 S6" C6" . . 94.4(2) ?
N1" C6" C5" . . 113.8(6) ?
N1" C6" S6" . . 126.2(5) ?
C5" C6" S6" . . 120.0(5) ?
Ni3 N7" C5" . . 113.1(4) ?
Ni3 N7" C8" . . 142.0(4) ?
C5" N7" C8" . . 104.9(5) ?
N7" C8" H8" . . 123.6 ?
N7" C8" N9" . . 112.7(5) ?
H8" C8" N9" . . 123.6 ?
C4" N9" C8" . . 106.7(5) ?
C4" N9" C10" . . 130.4(5) ?
C8" N9" C10" . . 122.8(5) ?
N9" C10" H10" . . 109.3 ?
N9" C10" O11" . . 108.7(5) ?
N9" C10" C14" . . 114.3(5) ?
H10" C10" O11" . . 109.3 ?
H10" C10" C14" . . 109.3 ?
O11" C10" C14" . . 105.7(5) ?
C10" O11" C12" . . 109.5(5) ?
O11" C12" H12" . . 107.7 ?
O11" C12" C13" . . 105.9(5) ?
O11" C12" C15" . . 109.8(6) ?
H12" C12" C13" . . 107.7 ?
H12" C12" C15" . . 107.7 ?
C13" C12" C15" . . 117.8(6) ?
C12" C13" H13" . . 112.1 ?
C12" C13" C14" . . 102.4(5) ?
C12" C13" O17" . . 105.9(6) ?
H13" C13" C14" . . 112.1 ?
H13" C13" O17" . . 112.1 ?
C14" C13" O17" . . 111.7(5) ?
C10" C14" C13" . . 100.1(5) ?
C10" C14" H14E . . 111.8 ?
C10" C14" H14F . . 111.8 ?
C13" C14" H14E . . 111.8 ?
C13" C14" H14F . . 111.8 ?
H14E C14" H14F . . 109.5 ?
C12" C15" H15G . . 109.0 ?
C12" C15" H15H . . 109.0 ?
C12" C15" O16" . . 113.0(5) ?
H15G C15" H15H . . 107.8 ?
H15G C15" O16" . . 109.0 ?
H15H C15" O16" . . 109.0 ?
C15" O16" H16" . . 109.5 ?
C13" O17" H17" . . 109.5 ?
O22 N21 O23 . . 125.8(12) ?
O22 N21 O24 . . 119.4(9) ?
O23 N21 O24 . . 114.8(11) ?
O26 N25 O27 . . 120.3(7) ?
O26 N25 O28 . . 119.7(7) ?
O27 N25 O28 . . 119.9(7) ?
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
Ni1 S6 . 2.4975(17) yes
Ni1 S6 2_765 2.4975(17) ?
Ni1 S6 3_675 2.4975(17) ?
Ni1 N7 . 2.118(5) yes
Ni1 N7 3_675 2.118(5) ?
Ni1 N7 2_765 2.118(5) ?
N1 H1 . 0.880 ?
N1 C2 . 1.381(7) ?
N1 C6 . 1.386(7) ?
N2 H2A . 0.880 ?
N2 H2B . 0.880 ?
N2 C2 . 1.350(8) ?
C2 N3 . 1.338(7) ?
N3 C4 . 1.346(7) ?
C4 C5 . 1.376(7) ?
C4 N9 . 1.377(7) ?
C5 C6 . 1.383(8) ?
C5 N7 . 1.372(7) ?
S6 C6 . 1.682(5) ?
N7 C8 . 1.307(7) ?
C8 H8 . 0.950 ?
C8 N9 . 1.385(8) ?
N9 C10 . 1.476(7) ?
C10 H10 . 1.000 ?
C10 O11 . 1.409(7) ?
C10 C14 . 1.507(9) ?
O11 C12 . 1.450(6) ?
C12 H12 . 1.000 ?
C12 C13 . 1.512(9) ?
C12 C15 . 1.546(17) ?
C12 C15X . 1.557(18) ?
C13 H13 . 1.000 ?
C13 C14 . 1.540(10) ?
C13 O17 . 1.416(10) ?
C14 H14A . 0.990 ?
C14 H14B . 0.990 ?
C15 H15A . 0.990 ?
C15 H15B . 0.990 ?
C15 O16 . 1.45(3) ?
O16 H16 . 0.840 ?
C15X H15C . 0.990 ?
C15X H15D . 0.990 ?
C15X O16X . 1.45(3) ?
O16X H16X . 0.840 ?
O17 H17 . 0.840 ?
Ni2 S6' . 2.5030(16) yes
Ni2 S6' 3_565 2.5030(16) ?
Ni2 S6' 2_665 2.5030(16) ?
Ni2 N7' . 2.083(5) yes
Ni2 N7' 3_565 2.083(5) ?
Ni2 N7' 2_665 2.083(5) ?
N1' H1' . 0.880 ?
N1' C2' . 1.382(7) ?
N1' C6' . 1.370(7) ?
N2' H2'1 . 0.880 ?
N2' H2'2 . 0.880 ?
N2' C2' . 1.326(8) ?
C2' N3' . 1.343(7) ?
N3' C4' . 1.331(7) ?
C4' C5' . 1.392(7) ?
C4' N9' . 1.382(7) ?
C5' C6' . 1.380(8) ?
C5' N7' . 1.378(7) ?
S6' C6' . 1.683(6) ?
N7' C8' . 1.313(7) ?
C8' H8' . 0.950 ?
C8' N9' . 1.390(7) ?
N9' C10' . 1.481(7) ?
C10' H10' . 1.000 ?
C10' O11' . 1.406(7) ?
C10' C14' . 1.533(8) ?
O11' C12' . 1.451(8) ?
C12' H12' . 1.000 ?
C12' C13' . 1.503(9) ?
C12' C15' . 1.515(10) ?
C13' H13' . 1.000 ?
C13' C14' . 1.520(9) ?
C13' O17' . 1.408(7) ?
C14' H14C . 0.990 ?
C14' H14D . 0.990 ?
C15' H15E . 0.990 ?
C15' H15F . 0.990 ?
C15' O16' . 1.416(9) ?
O16' H16' . 0.840 ?
O17' H17' . 0.840 ?
Ni3 S6" . 2.5189(19) yes
Ni3 S6" 3_665 2.5189(19) ?
Ni3 S6" 2_655 2.5189(19) ?
Ni3 N7" . 2.073(5) yes
Ni3 N7" 3_665 2.073(5) ?
Ni3 N7" 2_655 2.073(5) ?
N1" H1" . 0.880 ?
N1" C2" . 1.382(9) ?
N1" C6" . 1.361(9) ?
N2" H2"1 . 0.880 ?
N2" H2"2 . 0.880 ?
N2" C2" . 1.343(9) ?
C2" N3" . 1.345(8) ?
N3" C4" . 1.354(8) ?
C4" C5" . 1.397(9) ?
C4" N9" . 1.388(8) ?
C5" C6" . 1.384(8) ?
C5" N7" . 1.368(8) ?
S6" C6" . 1.700(7) ?
N7" C8" . 1.309(8) ?
C8" H8" . 0.950 ?
C8" N9" . 1.378(8) ?
N9" C10" . 1.456(8) ?
C10" H10" . 1.000 ?
C10" O11" . 1.429(8) ?
C10" C14" . 1.535(8) ?
O11" C12" . 1.446(8) ?
C12" H12" . 1.000 ?
C12" C13" . 1.520(9) ?
C12" C15" . 1.503(10) ?
C13" H13" . 1.000 ?
C13" C14" . 1.529(10) ?
C13" O17" . 1.437(9) ?
C14" H14E . 0.990 ?
C14" H14F . 0.990 ?
C15" H15G . 0.990 ?
C15" H15H . 0.990 ?
C15" O16" . 1.421(9) ?
O16" H16" . 0.840 ?
O17" H17" . 0.840 ?
N21 O22 . 1.246(12) ?
N21 O23 . 1.253(11) ?
N21 O24 . 1.318(13) ?
N25 O26 . 1.227(9) ?
N25 O27 . 1.251(9) ?
N25 O28 . 1.238(8) ?
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 O29X . 0.88 1.84 2.716(8) 174 yes
N2 H2A O16' . 0.88 1.99 2.831(7) 159 yes
N2 H2B O23 1_557 0.88 2.09 2.914(10) 155 yes
O16 H16 O29 3_674 0.84 2.02 2.51(4) 116 yes
O17 H17 O26 . 0.84 2.07 2.813(8) 147 yes
N1' H1' O28 3_567 0.88 1.94 2.758(7) 153 yes
N2' H2'1 O17" 2_655 0.88 2.00 2.835(8) 159 yes
N2' H2'2 O16" 2_656 0.88 2.44 2.952(8) 117 yes
N2' H2'2 O28 3_567 0.88 2.21 2.953(8) 142 yes
O16' H16' O17' 1_556 0.84 1.84 2.646(8) 161 yes
O17' H17' O17 . 0.84 1.91 2.683(8) 152 yes
N1" H1" O22 . 0.88 1.89 2.767(9) 180 yes
N2" H2"1 O16X 2_765 0.88 2.49 3.296(16) 152 yes
N2" H2"2 O24 . 0.88 1.99 2.842(10) 162 yes
O16" H16" N3" . 0.84 2.07 2.841(8) 152 yes
O17" H17" O30 . 0.84 1.83 2.641(10) 162 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 N2 . . . . -178.2(5) ?
C6 N1 C2 N3 . . . . 2.1(9) ?
N1 C2 N3 C4 . . . . -0.4(8) ?
N2 C2 N3 C4 . . . . 179.9(6) ?
C2 N3 C4 C5 . . . . -1.6(8) ?
C2 N3 C4 N9 . . . . -179.8(6) ?
N3 C4 C5 C6 . . . . 1.9(9) ?
N3 C4 C5 N7 . . . . -178.1(5) ?
N9 C4 C5 C6 . . . . -179.5(5) ?
N9 C4 C5 N7 . . . . 0.4(6) ?
C4 C5 C6 N1 . . . . -0.1(8) ?
C4 C5 C6 S6 . . . . 179.9(4) ?
N7 C5 C6 N1 . . . . 179.9(5) ?
N7 C5 C6 S6 . . . . -0.1(9) ?
C2 N1 C6 C5 . . . . -1.6(8) ?
C2 N1 C6 S6 . . . . 178.3(4) ?
Ni1 S6 C6 N1 . . . . -172.5(5) ?
Ni1 S6 C6 C5 . . . . 7.4(5) ?
C4 C5 N7 Ni1 . . . . 170.9(4) ?
C4 C5 N7 C8 . . . . -0.1(7) ?
C6 C5 N7 Ni1 . . . . -9.2(8) ?
C6 C5 N7 C8 . . . . 179.8(6) ?
Ni1 N7 C8 N9 . . . . -165.5(5) ?
C5 N7 C8 N9 . . . . -0.2(7) ?
N3 C4 N9 C8 . . . . 178.0(6) ?
N3 C4 N9 C10 . . . . -2.4(9) ?
C5 C4 N9 C8 . . . . -0.5(6) ?
C5 C4 N9 C10 . . . . 179.1(5) ?
N7 C8 N9 C4 . . . . 0.5(7) ?
N7 C8 N9 C10 . . . . -179.1(5) ?
C4 N9 C10 O11 . . . . -162.6(5) ?
C4 N9 C10 C14 . . . . 80.6(8) ?
C8 N9 C10 O11 . . . . 17.0(8) ?
C8 N9 C10 C14 . . . . -99.9(8) ?
N9 C10 O11 C12 . . . . -145.9(5) ?
C14 C10 O11 C12 . . . . -24.3(7) ?
C10 O11 C12 C13 . . . . 6.5(7) ?
C10 O11 C12 C15 . . . . 121.5(11) ?
C10 O11 C12 C15X . . . . 146.5(14) ?
O11 C12 C13 C14 . . . . 13.3(8) ?
O11 C12 C13 O17 . . . . -103.1(6) ?
C15 C12 C13 C14 . . . . -102.8(11) ?
C15 C12 C13 O17 . . . . 140.7(11) ?
C15X C12 C13 C14 . . . . -120.4(13) ?
C15X C12 C13 O17 . . . . 123.2(12) ?
N9 C10 C14 C13 . . . . 148.6(6) ?
O11 C10 C14 C13 . . . . 31.7(8) ?
C12 C13 C14 C10 . . . . -26.7(8) ?
O17 C13 C14 C10 . . . . 92.4(7) ?
O11 C12 C15 O16 . . . . -65.1(15) ?
C13 C12 C15 O16 . . . . 50.4(15) ?
O11 C12 C15X O16X . . . . -73(2) ?
C13 C12 C15X O16X . . . . 59(2) ?
C6' N1' C2' N2' . . . . 178.6(5) ?
C6' N1' C2' N3' . . . . -0.4(9) ?
N1' C2' N3' C4' . . . . 1.1(8) ?
N2' C2' N3' C4' . . . . -177.9(5) ?
C2' N3' C4' C5' . . . . 0.0(8) ?
C2' N3' C4' N9' . . . . -180.0(5) ?
N3' C4' C5' C6' . . . . -1.9(9) ?
N3' C4' C5' N7' . . . . 178.5(5) ?
N9' C4' C5' C6' . . . . 178.1(5) ?
N9' C4' C5' N7' . . . . -1.5(6) ?
C2' N1' C6' C5' . . . . -1.4(8) ?
C2' N1' C6' S6' . . . . -178.6(4) ?
C4' C5' C6' N1' . . . . 2.4(8) ?
C4' C5' C6' S6' . . . . 179.7(4) ?
N7' C5' C6' N1' . . . . -178.1(5) ?
N7' C5' C6' S6' . . . . -0.7(8) ?
Ni2 S6' C6' N1' . . . . 171.8(5) ?
Ni2 S6' C6' C5' . . . . -5.3(5) ?
C4' C5' N7' Ni2 . . . . -172.7(4) ?
C4' C5' N7' C8' . . . . 1.2(6) ?
C6' C5' N7' Ni2 . . . . 7.8(7) ?
C6' C5' N7' C8' . . . . -178.4(6) ?
Ni2 N7' C8' N9' . . . . 169.6(5) ?
C5' N7' C8' N9' . . . . -0.4(6) ?
N3' C4' N9' C8' . . . . -178.8(5) ?
N3' C4' N9' C10' . . . . -0.2(9) ?
C5' C4' N9' C8' . . . . 1.2(6) ?
C5' C4' N9' C10' . . . . 179.8(5) ?
N7' C8' N9' C4' . . . . -0.5(6) ?
N7' C8' N9' C10' . . . . -178.9(5) ?
C4' N9' C10' O11' . . . . -65.4(7) ?
C4' N9' C10' C14' . . . . 178.3(5) ?
C8' N9' C10' O11' . . . . 112.7(6) ?
C8' N9' C10' C14' . . . . -3.5(8) ?
N9' C10' O11' C12' . . . . -90.9(6) ?
C14' C10' O11' C12' . . . . 30.9(6) ?
C10' O11' C12' C13' . . . . -14.3(7) ?
C10' O11' C12' C15' . . . . 110.9(6) ?
O11' C12' C13' C14' . . . . -8.7(6) ?
O11' C12' C13' O17' . . . . -129.5(5) ?
C15' C12' C13' C14' . . . . -131.0(5) ?
C15' C12' C13' O17' . . . . 108.3(6) ?
C12' C13' C14' C10' . . . . 26.2(6) ?
O17' C13' C14' C10' . . . . 146.5(5) ?
N9' C10' C14' C13' . . . . 84.1(6) ?
O11' C10' C14' C13' . . . . -35.5(6) ?
O11' C12' C15' O16' . . . . 56.1(7) ?
C13' C12' C15' O16' . . . . 177.6(5) ?
C6" N1" C2" N2" . . . . 174.3(6) ?
C6" N1" C2" N3" . . . . -3.9(10) ?
N1" C2" N3" C4" . . . . 0.2(9) ?
N2" C2" N3" C4" . . . . -178.0(6) ?
C2" N3" C4" C5" . . . . 2.8(9) ?
C2" N3" C4" N9" . . . . -177.6(6) ?
N3" C4" C5" C6" . . . . -2.3(10) ?
N3" C4" C5" N7" . . . . 178.6(6) ?
N9" C4" C5" C6" . . . . 178.0(5) ?
N9" C4" C5" N7" . . . . -1.1(7) ?
C2" N1" C6" C5" . . . . 4.1(9) ?
C2" N1" C6" S6" . . . . -176.9(5) ?
C4" C5" C6" N1" . . . . -1.3(8) ?
C4" C5" C6" S6" . . . . 179.7(5) ?
N7" C5" C6" N1" . . . . 177.6(6) ?
N7" C5" C6" S6" . . . . -1.4(9) ?
Ni3 S6" C6" N1" . . . . -178.1(5) ?
Ni3 S6" C6" C5" . . . . 0.8(5) ?
C4" C5" N7" Ni3 . . . . -179.9(4) ?
C4" C5" N7" C8" . . . . 0.9(7) ?
C6" C5" N7" Ni3 . . . . 1.1(8) ?
C6" C5" N7" C8" . . . . -178.1(6) ?
Ni3 N7" C8" N9" . . . . -179.1(5) ?
C5" N7" C8" N9" . . . . -0.4(7) ?
N7" C8" N9" C4" . . . . -0.3(7) ?
N7" C8" N9" C10" . . . . 177.8(5) ?
N3" C4" N9" C8" . . . . -178.9(6) ?
N3" C4" N9" C10" . . . . 3.2(11) ?
C5" C4" N9" C8" . . . . 0.8(6) ?
C5" C4" N9" C10" . . . . -177.1(6) ?
C4" N9" C10" O11" . . . . 30.2(8) ?
C4" N9" C10" C14" . . . . -87.6(8) ?
C8" N9" C10" O11" . . . . -147.4(5) ?
C8" N9" C10" C14" . . . . 94.8(7) ?
N9" C10" O11" C12" . . . . -141.7(5) ?
C14" C10" O11" C12" . . . . -18.6(6) ?
C10" O11" C12" C13" . . . . -7.1(7) ?
C10" O11" C12" C15" . . . . 121.0(6) ?
O11" C12" C13" C14" . . . . 29.7(6) ?
O11" C12" C13" O17" . . . . -87.4(6) ?
C15" C12" C13" C14" . . . . -93.4(7) ?
C15" C12" C13" O17" . . . . 149.4(6) ?
C12" C13" C14" C10" . . . . -39.2(6) ?
O17" C13" C14" C10" . . . . 73.7(6) ?
N9" C10" C14" C13" . . . . 155.5(5) ?
O11" C10" C14" C13" . . . . 36.0(6) ?
O11" C12" C15" O16" . . . . -59.7(8) ?
C13" C12" C15" O16" . . . . 61.4(9) ?
_cod_database_fobs_code 2312762