#------------------------------------------------------------------------------
#$Date: 2019-02-27 05:32:40 +0200 (Wed, 27 Feb 2019) $
#$Revision: 213876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/15/2021527.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_2021527
loop_
_publ_author_name
'Liu, Jian-Jun'
'Li, Li-Zhi'
'Chen, Chun-Ping'
'Wei, Jin-Zhong'
'Cheng, Fei-Xiang'
_publ_section_title
;
A fourfold interpenetrating cadmium(II) metal--organic framework based on
2,4,6-tris(pyridin-4-yl)-1,3,5-triazine with reversible photochromic
properties
;
_journal_coeditor_code YF3167
_journal_issue 3
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 372
_journal_page_last 377
_journal_paper_doi 10.1107/S2053229619002663
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '[Cd (N O3)2 (C18 H12 N6)]'
_chemical_formula_moiety 'C18 H12 Cd N8 O6'
_chemical_formula_sum 'C18 H12 Cd N8 O6'
_chemical_formula_weight 548.76
_chemical_name_systematic
Poly[[bis(nitrato-\k^2^O,O')cadmium(II)]-\m~3~-2,4,6-tris(pyridin-4-yl)-1,3,5-triazine-\k^3^N^2^:N^4^:N^6^]
_space_group_crystal_system orthorhombic
_space_group_IT_number 60
_space_group_name_Hall '-P 2n 2ab'
_space_group_name_H-M_alt 'P b c n'
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 27.1721(15)
_cell_length_b 9.7995(6)
_cell_length_c 16.3477(9)
_cell_measurement_reflns_used 9256
_cell_measurement_temperature 153(2)
_cell_measurement_theta_max 30.6390
_cell_measurement_theta_min 2.5760
_cell_volume 4353.0(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
APEX2 (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type 'Bruker APEXII area-detector'
_diffrn_measurement_method 'w scan'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0745
_diffrn_reflns_av_unetI/netI 0.0535
_diffrn_reflns_limit_h_max 33
_diffrn_reflns_limit_h_min -33
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 31963
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.367
_diffrn_reflns_theta_min 2.209
_exptl_absorpt_coefficient_mu 1.056
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.7803
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.675
_exptl_crystal_description block
_exptl_crystal_F_000 2176
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.21
_exptl_crystal_size_min 0.08
_refine_diff_density_max 0.557
_refine_diff_density_min -0.355
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.033
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 298
_refine_ls_number_reflns 4374
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.039
_refine_ls_R_factor_all 0.0403
_refine_ls_R_factor_gt 0.0294
_refine_ls_shift/su_max 0.004
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2.0785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0671
_refine_ls_wR_factor_ref 0.0717
_reflns_number_gt 3574
_reflns_number_total 4374
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yf3167sup1.cif
_cod_data_source_block I
_cod_database_code 2021527
_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_hkl_file
;
-3 0 0 -0.55 0.76
3 0 0 0.66 0.91
-3 0 0 0.75 0.79
3 0 0 0.14 0.83
4 0 0 9062.19 118.85
4 0 0 8396.17 117.98
-5 0 0 4.09 1.88
5 0 0 2.27 2.12
-5 0 0 0.91 1.87
5 0 0 2.18 2.44
6 0 0 96.83 11.05
-6 0 0 65.33 10.90
6 0 0 80.75 11.03
-6 0 0 105.15 10.99
7 0 0 0.83 2.88
-7 0 0 2.23 2.52
7 0 0 0.68 3.04
8 0 0 197.88 26.31
-8 0 0 195.80 25.97
8 0 0 261.81 26.39
9 0 0 0.88 3.00
-9 0 0 0.41 2.33
9 0 0 0.55 2.82
10 0 0 301.98 30.56
-10 0 0 252.93 30.19
-11 0 0 0.99 2.80
11 0 0 3.52 3.70
11 0 0 4.90 4.09
12 0 0 1581.92 222.67
12 0 0 2149.31 222.69
-12 0 0 1880.09 222.32
13 0 0 35.90 7.38
13 0 0 23.39 7.10
-13 0 0 18.07 4.77
-14 0 0 627.24 78.62
-14 0 0 634.93 78.70
14 0 0 754.31 79.26
14 0 0 634.15 79.51
15 0 0 7.27 5.80
-15 0 0 18.61 4.86
15 0 0 13.70 5.75
-15 0 0 22.39 4.91
-16 0 0 2396.25 300.42
-16 0 0 2563.86 300.42
16 0 0 2340.50 301.45
16 0 0 2944.32 301.16
17 0 0 50.21 11.70
-17 0 0 29.52 7.65
17 0 0 55.13 10.87
-17 0 0 53.91 8.46
-18 0 0 474.49 60.24
18 0 0 514.13 60.98
18 0 0 528.02 62.02
-18 0 0 492.71 60.13
19 0 0 18.57 8.16
-19 0 0 17.64 5.62
-20 0 0 1917.47 232.44
20 0 0 2015.87 234.25
21 0 0 54.36 13.42
-21 0 0 34.83 7.78
-22 0 0 299.11 37.91
22 0 0 292.76 40.35
23 0 0 18.64 10.01
-23 0 0 17.64 6.40
24 0 0 1822.15 187.78
-24 0 0 1441.01 184.32
25 0 0 54.68 14.79
-25 0 0 23.99 7.62
-26 0 0 185.61 27.02
26 0 0 258.47 31.18
-27 0 0 1.24 5.75
27 0 0 21.09 11.10
28 0 0 470.71 50.15
-28 0 0 318.99 44.46
-29 0 0 1.34 5.99
29 0 0 31.03 14.81
-30 0 0 197.14 29.64
30 0 0 298.65 35.82
31 0 0 8.53 12.94
-31 0 0 5.83 6.38
-32 0 0 225.93 33.75
32 0 0 373.87 41.29
-33 0 0 17.19 8.81
33 0 0 37.40 18.75
-34 0 0 391.08 53.98
34 0 0 542.26 61.12
-35 0 0 11.64 7.96
35 0 0 30.65 20.55
-36 0 0 179.08 29.07
36 0 0 339.43 39.32
37 0 0 18.35 20.35
2 0 1 -0.15 0.71
-2 0 1 -0.11 0.53
-2 0 1 -0.11 0.57
2 0 -1 0.35 0.51
-2 0 -1 0.11 0.51
2 0 -1 0.34 0.54
2 0 1 0.54 0.58
-2 0 -1 0.45 0.71
-3 0 1 0.16 0.95
3 0 -1 0.47 1.00
3 0 -1 3.50 1.19
-3 0 -1 -0.28 0.88
-3 0 1 1.84 0.98
3 0 1 0.30 0.90
3 0 1 0.44 0.90
-3 0 -1 -0.59 0.84
-4 0 1 2.01 1.48
-4 0 -1 0.75 1.29
-4 0 -1 -0.19 1.38
4 0 -1 1.43 1.54
-4 0 1 -1.00 1.38
4 0 -1 0.22 1.52
4 0 1 0.21 1.51
4 0 1 4.76 1.53
-5 0 -1 -1.60 1.72
-5 0 1 -0.24 1.91
5 0 1 0.27 1.87
5 0 1 -0.23 2.03
-5 0 1 -0.25 1.92
5 0 -1 0.75 2.13
5 0 -1 1.41 2.00
-6 0 1 4.95 2.44
-6 0 1 2.88 2.36
6 0 1 -0.28 2.61
6 0 -1 2.68 2.75
6 0 1 1.37 2.45
6 0 -1 1.39 2.38
-6 0 -1 2.43 2.17
7 0 1 0.41 2.78
7 0 -1 -1.73 2.93
7 0 -1 0.41 2.37
7 0 1 0.33 2.84
-7 0 1 4.29 2.69
-7 0 -1 0.94 2.21
-7 0 1 0.67 2.60
-8 0 1 0.37 2.51
-8 0 1 -0.77 2.47
8 0 -1 1.43 2.84
8 0 1 -0.48 2.80
8 0 -1 2.77 3.29
-8 0 -1 0.71 2.03
8 0 1 4.23 2.98
-9 0 1 -0.82 2.73
-9 0 -1 3.19 2.28
9 0 1 1.74 3.15
9 0 -1 -0.44 3.05
-9 0 1 -0.43 2.33
9 0 -1 2.72 2.80
9 0 1 1.11 3.03
10 0 1 1.26 3.05
10 0 1 0.49 3.02
10 0 -1 4.96 3.45
10 0 -1 0.62 2.99
-10 0 1 0.47 2.28
-10 0 -1 -0.88 2.27
-11 0 1 -0.52 2.71
11 0 -1 3.29 3.69
-11 0 -1 1.94 2.55
11 0 1 -0.55 3.40
11 0 -1 -1.38 3.18
11 0 1 3.54 3.48
12 0 -1 -2.39 3.90
12 0 1 -1.21 4.06
-12 0 -1 1.59 2.84
12 0 1 1.57 3.95
12 0 -1 0.77 4.03
-12 0 1 2.23 3.02
-12 0 -1 -0.51 2.87
-13 0 1 -1.20 3.06
-13 0 -1 1.09 2.58
13 0 -1 -0.85 3.74
-13 0 -1 3.44 3.14
13 0 -1 -1.30 3.66
13 0 1 4.62 4.00
13 0 1 -1.74 3.78
-14 0 1 1.29 3.05
-14 0 -1 -2.47 3.00
14 0 -1 0.93 3.93
14 0 1 0.95 4.39
14 0 -1 -1.41 4.01
14 0 1 4.28 4.59
-14 0 -1 1.75 3.06
15 0 1 -2.08 4.79
15 0 -1 1.02 4.52
15 0 1 -1.54 4.51
-15 0 -1 -1.33 3.03
15 0 -1 0.76 4.55
-15 0 -1 3.09 3.07
-15 0 1 5.52 3.55
16 0 -1 1.11 5.07
-16 0 -1 1.31 3.51
16 0 -1 1.63 4.73
16 0 1 5.65 5.07
-16 0 -1 7.10 3.78
16 0 1 2.47 4.56
-16 0 1 4.63 3.23
-16 0 1 -1.47 3.63
-17 0 -1 -0.76 3.59
17 0 -1 3.50 4.83
17 0 -1 2.42 5.26
-17 0 1 5.55 3.61
17 0 1 2.65 5.01
-17 0 1 2.34 3.55
-17 0 -1 0.68 3.41
17 0 1 1.22 4.99
-18 0 -1 -4.02 3.67
-18 0 1 7.26 3.66
-18 0 1 7.39 4.37
18 0 1 -1.32 5.39
-18 0 -1 5.00 3.68
18 0 -1 2.62 5.70
19 0 1 1.42 5.98
-19 0 1 0.86 3.69
-19 0 -1 -0.85 4.04
19 0 -1 1.41 5.66
-19 0 -1 2.96 3.37
-20 0 -1 3.60 4.21
-20 0 1 -0.90 4.21
20 0 1 -1.52 7.47
20 0 -1 6.07 6.40
-21 0 -1 0.95 4.13
21 0 1 1.62 7.25
21 0 -1 4.89 7.60
-21 0 1 -0.94 4.83
22 0 1 -5.18 7.74
22 0 -1 -1.74 7.91
-22 0 -1 4.98 4.54
-22 0 1 4.90 4.88
23 0 1 1.83 7.47
23 0 -1 9.29 9.96
-23 0 1 7.17 5.27
-23 0 -1 -3.13 5.14
24 0 1 7.74 9.81
-24 0 -1 12.04 5.71
-24 0 1 12.95 5.98
24 0 -1 3.97 8.46
-25 0 -1 3.43 5.35
25 0 1 8.21 8.38
-25 0 1 2.27 5.10
25 0 -1 4.24 8.65
-26 0 -1 4.78 5.74
-26 0 1 1.19 5.33
26 0 1 4.34 11.14
26 0 -1 4.48 10.18
27 0 1 9.12 9.46
-27 0 -1 -1.25 5.45
-27 0 1 1.24 5.30
27 0 -1 2.36 10.60
-28 0 -1 -1.30 6.16
28 0 1 -2.39 9.76
28 0 -1 5.00 10.20
-28 0 1 1.29 5.53
29 0 -1 2.64 11.49
29 0 1 -2.52 11.78
-29 0 1 1.35 5.68
-29 0 -1 5.43 5.91
30 0 1 -2.66 10.67
-30 0 1 -12.57 7.27
30 0 -1 2.77 10.49
-30 0 -1 2.82 5.87
31 0 1 2.79 12.00
-31 0 -1 21.91 7.85
31 0 -1 2.90 11.05
-31 0 1 4.35 6.34
32 0 -1 9.09 12.58
32 0 1 8.72 12.26
-32 0 1 -1.50 6.63
-32 0 -1 -1.51 7.23
33 0 1 3.05 12.47
33 0 -1 15.86 12.98
-33 0 -1 13.97 7.68
-33 0 1 1.56 7.42
34 0 -1 3.31 13.52
-34 0 1 -9.68 8.41
34 0 1 -12.70 15.41
-34 0 -1 -3.20 7.32
35 0 -1 6.89 14.29
-35 0 1 1.66 8.07
35 0 1 -3.30 14.80
-35 0 -1 -3.30 7.19
36 0 -1 3.61 14.46
-36 0 1 -1.72 7.48
-36 0 -1 6.77 7.59
37 0 1 -3.58 14.87
37 0 -1 -7.50 15.05
0 0 2 -0.47 8.63
0 0 -2 -0.36 8.63
-1 0 -2 128.64 12.32
1 0 -2 159.44 12.43
2 0 2 23.52 3.11
2 0 -2 37.12 3.05
-2 0 -2 23.39 2.88
2 0 -2 37.69 3.14
2 0 2 29.52 3.01
-3 0 2 930.71 115.48
-3 0 2 973.20 115.44
3 0 -2 986.93 115.52
3 0 2 718.12 115.48
-3 0 2 999.37 115.54
-3 0 -2 1043.18 115.53
3 0 2 1122.72 115.56
4 0 -2 189.87 23.23
4 0 -2 180.94 23.19
-4 0 -2 197.66 23.19
-4 0 2 189.92 23.23
4 0 2 178.86 23.21
-4 0 2 208.26 23.24
-5 0 -2 6858.66 779.84
5 0 2 6367.98 779.85
5 0 -2 6160.11 779.94
-5 0 2 6705.02 779.87
5 0 -2 6724.27 779.88
-5 0 2 6652.21 779.84
6 0 2 1289.34 152.94
-6 0 2 1380.36 152.94
6 0 2 1251.91 152.90
-6 0 -2 1229.35 152.84
6 0 -2 1189.46 152.96
-6 0 2 1288.93 152.94
6 0 -2 1413.00 153.01
7 0 2 746.81 99.63
-7 0 2 813.15 99.64
7 0 2 812.08 99.62
7 0 -2 861.15 99.71
7 0 -2 888.44 99.83
-7 0 2 895.46 99.66
-7 0 -2 839.23 99.59
8 0 -2 1548.62 166.02
-8 0 2 1550.92 165.92
-8 0 -2 1293.21 165.73
-8 0 2 1491.45 165.91
8 0 -2 1235.96 166.00
8 0 2 1380.27 165.96
8 0 2 1299.27 165.77
-9 0 2 354.58 42.43
-9 0 2 430.81 42.56
9 0 2 420.30 42.58
9 0 -2 437.05 42.76
9 0 2 281.33 42.34
-9 0 -2 382.92 42.41
10 0 -2 3.71 2.96
-10 0 -2 3.04 2.78
-10 0 2 2.77 2.69
10 0 -2 -0.51 3.39
-10 0 -2 -2.30 2.57
10 0 2 -0.99 3.19
10 0 2 4.66 2.86
-10 0 2 0.99 2.64
-11 0 2 1217.73 138.23
11 0 2 945.66 138.29
11 0 -2 1262.62 138.48
-11 0 -2 1152.70 138.11
-11 0 -2 1164.92 138.16
11 0 2 1239.79 138.36
11 0 -2 1098.17 138.58
-11 0 2 1199.09 138.31
-12 0 2 2310.50 263.22
-12 0 -2 2225.07 262.98
12 0 -2 2318.57 263.33
-12 0 -2 2269.96 263.07
12 0 2 2209.36 263.57
12 0 2 2381.39 263.28
12 0 -2 1767.37 263.24
-13 0 -2 116.99 14.11
13 0 2 100.72 14.68
-13 0 -2 97.90 13.99
-13 0 2 110.91 14.26
13 0 2 103.73 14.74
13 0 -2 129.31 15.09
13 0 -2 79.71 14.50
-14 0 2 0.68 3.31
-14 0 -2 2.54 3.11
14 0 -2 4.61 4.15
-14 0 -2 -1.72 3.07
14 0 2 13.60 4.63
14 0 -2 7.96 4.64
14 0 2 4.28 4.13
15 0 -2 1576.57 175.19
-15 0 -2 1503.25 174.75
-15 0 2 1437.35 174.78
15 0 -2 1451.94 175.53
-15 0 -2 1464.59 174.53
15 0 2 1346.99 175.35
-16 0 2 1660.05 195.52
16 0 -2 1358.78 195.93
16 0 -2 1823.01 196.02
-16 0 -2 1693.61 195.46
16 0 2 1612.36 196.25
-16 0 -2 1657.84 195.20
-17 0 -2 16.79 4.73
17 0 2 15.25 7.77
-17 0 -2 10.78 4.99
-17 0 2 13.62 4.76
17 0 -2 17.77 6.98
17 0 -2 15.16 8.11
-18 0 -2 423.46 54.08
-18 0 2 458.36 54.03
18 0 2 556.22 56.11
18 0 -2 363.55 54.83
-18 0 2 434.84 54.17
-18 0 -2 439.52 53.80
19 0 2 534.85 75.15
-19 0 -2 641.55 73.88
-19 0 2 606.33 74.18
19 0 -2 631.86 75.64
-19 0 -2 609.40 74.13
20 0 2 518.72 65.52
20 0 -2 605.54 66.00
-20 0 2 529.90 63.98
-20 0 -2 477.07 63.73
21 0 2 10.91 7.68
-21 0 -2 7.69 5.86
21 0 -2 4.82 7.02
-21 0 2 1.96 5.69
-22 0 -2 947.96 120.13
22 0 2 1102.17 122.35
-22 0 2 903.82 120.09
22 0 -2 1255.74 123.23
-23 0 2 1341.36 169.49
-23 0 -2 1403.93 169.62
23 0 -2 1223.47 171.20
23 0 2 1824.58 172.67
-24 0 -2 105.35 16.01
24 0 -2 88.56 19.97
-24 0 2 97.92 15.74
24 0 2 136.99 21.19
25 0 -2 123.36 25.17
-25 0 2 162.87 22.68
-25 0 -2 155.54 22.70
26 0 -2 1669.66 166.77
26 0 2 1565.60 165.97
-26 0 2 1206.99 162.42
-26 0 -2 1318.83 162.78
27 0 2 637.83 69.10
-27 0 2 461.71 64.00
27 0 -2 735.03 69.82
-27 0 -2 470.42 64.14
-28 0 -2 328.30 47.24
-28 0 2 345.51 47.23
28 0 2 491.76 52.60
28 0 -2 495.09 52.37
29 0 -2 58.22 15.02
-29 0 2 25.52 8.63
29 0 2 53.74 15.46
-29 0 -2 31.09 9.03
30 0 -2 376.31 49.63
30 0 2 455.37 49.95
-30 0 2 314.00 44.81
-30 0 -2 344.77 45.11
31 0 -2 273.27 39.57
-31 0 2 257.90 33.39
31 0 2 269.01 38.72
-31 0 -2 220.75 32.90
32 0 -2 243.99 39.92
-32 0 -2 246.77 33.95
-32 0 2 215.14 33.67
33 0 2 35.35 16.55
33 0 -2 -3.22 16.36
-33 0 2 20.22 8.56
34 0 -2 111.17 23.55
34 0 2 126.50 21.93
-34 0 2 67.48 14.94
-34 0 -2 84.23 15.09
35 0 2 487.25 54.78
-35 0 -2 342.86 46.83
-35 0 2 313.33 46.67
35 0 -2 512.71 56.05
36 0 -2 58.61 21.83
-36 0 2 41.11 11.10
-36 0 -2 25.09 10.36
37 0 2 6.96 17.30
0 0 -3 3.11 1.48
0 0 3 2.30 1.38
-1 0 -3 1.70 1.41
1 0 -3 1.66 1.54
-1 0 3 0.74 1.41
1 0 -3 2.27 1.45
1 0 3 0.94 1.49
2 0 -3 0.63 1.38
-2 0 -3 0.62 1.75
-2 0 3 -0.41 1.45
2 0 -3 1.98 1.66
2 0 3 0.45 1.96
-3 0 3 -0.68 1.86
3 0 -3 2.62 1.73
-3 0 -3 2.98 2.07
3 0 3 0.27 2.05
-4 0 3 0.26 1.84
4 0 3 1.29 2.71
4 0 -3 0.28 1.90
4 0 -3 2.25 2.19
-4 0 -3 2.56 2.21
-5 0 3 4.31 2.10
-5 0 3 -1.21 2.39
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-8 -2 -14 87.28 13.22
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8 2 -14 86.36 13.69
-8 2 -14 79.34 11.74
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-9 -2 -14 40.10 7.50
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-11 -2 -14 265.83 30.07
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-14 -2 -14 11.46 5.60
-14 -2 -14 3.21 5.57
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14 2 -14 7.21 6.78
-14 2 -14 -1.27 6.31
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-15 2 -14 293.30 35.95
-15 -2 -14 319.30 37.10
-15 -2 -14 356.26 37.96
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-19 -2 -14 303.34 37.20
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1 -2 -15 39.89 8.47
1 -2 -15 38.16 8.82
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2 -2 -15 -0.88 4.80
2 -2 -15 1.17 5.22
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3 -2 -15 33.96 7.86
3 -2 -15 36.27 8.36
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4 -2 -15 63.84 11.08
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-5 -2 -15 82.47 11.50
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5 -2 -15 47.92 11.22
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-6 -2 -15 3.67 4.61
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-6 2 -15 4.89 4.23
6 -2 -15 0.95 5.46
6 -2 -15 -3.66 5.92
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-7 -2 -15 23.44 7.07
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-7 2 -15 29.20 6.36
7 -2 -15 28.53 6.99
7 -2 -15 29.93 8.01
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-8 -2 -15 -1.93 4.40
-8 -2 -15 -13.02 5.67
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8 -2 -15 3.82 5.28
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-9 2 -15 143.87 18.67
-9 -2 -15 120.40 17.23
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-9 -2 -15 110.08 17.40
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9 -2 -15 107.53 17.66
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-11 2 -15 100.47 16.31
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-13 -2 -15 14.21 7.77
-13 -2 -15 21.17 6.86
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20 -2 -15 69.89 14.62
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1 -2 -16 62.72 10.65
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2 -2 -16 17.44 6.78
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3 -2 -16 130.86 17.10
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3 -3 6 307.41 33.54
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3 -3 -6 231.35 33.23
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3 3 -6 295.97 33.22
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7 -3 6 456.52 51.99
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7 -3 -6 445.66 51.88
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-27 -3 -7 -1.27 5.01
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-27 3 -7 1.36 6.47
-27 -3 7 1.50 6.83
27 -3 -7 -4.12 8.57
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28 -3 -7 172.18 25.38
-28 3 -7 130.10 21.85
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-28 -3 -7 173.01 22.43
-28 3 -7 192.85 23.40
-28 -3 -7 179.21 25.10
-28 -3 7 114.45 22.10
29 -3 -7 18.42 10.89
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-30 -3 -7 16.83 7.68
30 -3 -7 2.43 9.47
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-30 -3 -7 12.98 9.63
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31 -3 -7 2.56 9.92
-31 -3 -7 5.79 6.73
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-31 -3 7 9.86 7.20
32 -3 -7 51.15 15.92
-32 -3 -7 65.74 11.82
-32 -3 -7 31.75 13.04
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-33 -3 -7 16.24 10.48
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-33 -3 -7 15.41 7.94
33 -3 -7 -2.85 11.70
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34 -3 -7 23.97 14.29
-34 -3 -7 26.97 9.07
-34 -3 -7 26.08 12.14
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0 3 8 1.45 3.87
0 3 -8 -1.43 2.22
0 3 8 0.31 2.13
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0 -3 8 1.61 2.06
0 -3 -8 -1.42 3.13
0 3 -8 0.69 3.16
0 -3 -8 2.59 2.01
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1 -3 8 757.99 89.19
1 3 8 741.08 89.22
1 -3 8 744.02 90.02
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1 -3 -8 665.98 90.04
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1 3 -8 787.15 90.30
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1 -3 -8 738.93 89.25
-1 -3 -8 697.80 90.11
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1 3 -8 759.59 89.43
1 3 8 805.20 90.56
2 -3 8 5.14 2.04
2 3 8 -0.67 2.35
2 -3 8 3.10 3.40
2 3 -8 4.84 2.39
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2 -3 -8 -0.70 2.95
2 3 -8 2.74 3.68
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2 -3 -8 -0.35 2.48
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2 3 8 0.79 3.89
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3 3 -8 459.75 55.44
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3 3 8 441.39 55.06
3 -3 -8 426.89 55.86
3 -3 8 485.56 55.92
-3 -3 8 486.05 55.91
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-3 -3 -8 439.83 55.06
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3 3 -8 524.62 56.24
3 -3 -8 454.67 55.14
-3 3 -8 448.46 54.89
3 -3 8 469.11 55.03
-3 3 -8 496.58 56.18
3 3 8 509.75 56.58
-3 -3 -8 425.55 56.11
4 3 -8 208.75 28.11
-4 -3 -8 242.08 29.04
4 3 8 268.67 29.50
4 -3 8 203.39 28.46
-4 -3 -8 241.77 27.82
-4 3 -8 226.65 28.71
-4 -3 8 215.57 28.38
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4 -3 -8 226.77 28.67
4 3 -8 225.55 28.70
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-4 3 8 230.36 28.77
4 -3 8 250.81 27.77
4 3 8 238.73 27.85
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-5 -3 -8 2592.63 294.13
5 3 -8 2379.25 293.43
-5 -3 -8 2341.93 292.90
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-5 3 8 2431.32 292.88
-5 3 -8 2421.68 292.60
5 -3 -8 2352.64 293.69
5 3 -8 2521.76 293.83
-5 -3 8 2579.08 293.14
5 -3 8 2612.79 293.75
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5 3 8 2624.69 294.39
5 -3 8 2578.96 292.90
6 -3 8 4.20 3.94
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6 3 8 6.21 3.20
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6 3 8 0.97 5.16
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6 3 -8 4.60 3.54
6 3 -8 -0.74 4.15
6 -3 -8 3.64 3.32
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6 -3 8 4.10 2.61
7 -3 8 445.05 54.69
-7 -3 -8 426.51 53.93
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7 3 -8 467.11 54.74
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7 -3 -8 444.55 54.70
-7 -3 8 425.57 54.07
7 -3 8 390.06 53.69
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7 3 8 240.41 54.43
-7 -3 -8 457.70 55.13
7 3 -8 460.74 54.83
7 3 8 474.77 54.12
-8 3 8 264.08 34.55
-8 3 -8 280.40 35.25
-8 3 -8 290.35 33.83
8 3 -8 290.29 35.24
8 -3 8 315.44 35.30
-8 -3 8 253.20 34.70
-8 3 8 279.02 34.22
-8 3 -8 279.59 33.88
8 3 -8 276.14 35.17
8 -3 -8 250.19 34.85
-8 -3 -8 274.92 34.31
-8 -3 8 272.75 34.46
8 3 8 250.41 35.78
8 3 8 301.69 34.55
-9 3 -8 1244.20 142.55
-9 -3 -8 1176.07 143.00
9 3 8 1302.57 143.27
-9 3 -8 1175.39 143.78
9 3 -8 1203.50 143.88
-9 -3 8 1199.43 143.40
-9 3 8 1138.88 142.85
9 3 -8 1137.62 143.68
9 -3 -8 1158.58 143.64
-9 -3 8 1188.67 143.14
9 3 8 1014.13 144.23
-9 3 8 1131.05 143.19
-9 3 -8 1290.81 142.66
10 3 -8 237.20 32.37
-10 3 -8 267.02 30.84
-10 -3 -8 237.85 31.30
10 3 8 254.20 31.58
-10 3 -8 239.38 32.02
-10 3 8 231.22 31.55
-10 -3 8 240.90 31.44
-10 3 8 238.23 31.17
-10 3 -8 281.78 31.01
10 3 -8 278.94 32.48
10 -3 -8 242.21 31.99
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-11 3 -8 855.16 104.86
11 -3 -8 878.44 104.94
-11 3 -8 887.47 103.82
11 3 -8 896.07 105.47
11 3 8 999.31 104.65
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-11 -3 8 736.47 104.56
-11 -3 8 842.72 104.30
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-11 -3 -8 923.44 104.38
12 3 -8 83.86 14.81
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-12 3 -8 101.24 14.44
12 3 8 116.21 14.30
-12 -3 8 98.55 14.44
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-12 -3 8 97.87 13.84
-12 3 -8 111.36 13.47
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12 -3 -8 96.57 14.44
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-13 -3 -8 904.30 103.63
13 3 8 991.72 104.04
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-13 3 8 827.47 103.74
13 -3 -8 832.47 104.09
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-14 3 -8 163.25 19.11
14 3 -8 152.10 21.37
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14 -3 -8 125.06 20.03
14 3 8 159.03 20.25
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15 3 8 159.00 20.24
15 -3 -8 145.16 20.29
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16 -3 -8 4.44 4.96
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17 -3 -8 707.36 85.68
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17 3 -8 748.88 86.93
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18 -3 -8 2.50 5.45
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19 -3 -8 1.32 5.03
-19 -3 -8 -0.95 4.82
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-19 3 -8 4.14 4.41
-19 -3 -8 10.90 7.75
-19 3 -8 8.76 4.23
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20 -3 -8 190.47 26.92
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-20 3 -8 160.60 25.88
-20 3 -8 203.35 25.12
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21 -3 -8 444.10 58.74
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-21 -3 -8 520.31 59.91
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22 -3 -8 -1.57 7.65
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23 -3 -8 41.83 10.36
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25 -3 -8 392.73 55.13
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33 -3 -8 274.13 38.71
-33 -3 -8 268.02 36.68
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0 3 9 0.79 3.78
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0 -3 9 -0.75 2.41
0 -3 -9 -0.78 3.29
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0 3 -9 -0.76 3.66
0 -3 -9 0.39 2.38
-1 3 -9 15.32 3.39
1 3 -9 13.55 3.60
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1 3 9 8.26 5.38
1 -3 9 20.42 3.69
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-1 -3 -9 7.87 4.51
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1 -3 -9 14.69 4.56
1 3 -9 12.88 5.10
-1 -3 -9 19.68 3.86
1 -3 -9 21.84 3.89
1 -3 9 12.02 4.85
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-2 -3 9 966.79 123.19
2 -3 -9 957.82 124.04
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2 3 -9 990.26 124.09
2 3 9 1111.60 123.26
2 -3 -9 1089.16 123.29
2 3 9 1058.25 124.40
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2 -3 9 1044.98 123.98
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2 -3 9 1040.99 123.11
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3 -3 9 14.00 3.65
3 3 9 21.85 4.16
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3 -3 9 25.02 5.32
3 3 -9 19.74 4.32
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3 3 -9 7.65 4.71
3 -3 -9 30.06 5.56
3 -3 -9 22.24 4.22
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4 -3 9 89.20 12.52
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4 -3 9 85.31 11.55
4 -3 -9 100.43 12.85
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4 3 -9 77.16 12.69
4 -3 -9 98.02 11.81
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5 3 9 53.73 7.90
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5 -3 9 56.93 8.99
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5 -3 -9 48.07 8.67
5 -3 9 57.48 7.89
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6 3 9 677.35 76.23
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6 -3 9 535.79 75.89
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6 -3 -9 665.22 77.10
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6 3 9 644.25 77.60
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7 3 -9 117.25 17.99
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7 -3 9 96.63 17.12
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7 -3 -9 144.97 18.57
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-8 3 -9 80.09 9.79
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8 -3 -9 77.92 11.32
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8 3 9 88.69 10.85
9 3 9 3.09 3.78
-9 -3 -9 3.45 3.32
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9 3 -9 4.46 4.94
-9 3 -9 5.57 2.80
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9 -3 -9 0.87 3.81
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-10 3 -9 179.59 23.00
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10 3 -9 166.14 24.49
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10 3 -9 181.36 24.58
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10 -3 -9 194.36 24.47
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11 -3 -9 10.19 4.87
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-11 -3 -9 8.37 4.13
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17 -3 -9 108.05 15.89
-17 -3 -9 130.52 17.43
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18 -3 -9 129.19 20.02
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19 3 -9 1.77 7.21
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19 -3 -9 1.37 5.51
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-19 3 -9 7.21 4.25
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20 3 -9 5.62 7.80
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20 -3 -9 10.19 5.57
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-20 -3 -9 1.64 6.61
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21 3 -9 7.94 9.95
21 -3 -9 18.41 7.62
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-21 -3 9 17.70 7.19
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-21 3 -9 17.32 5.96
-21 -3 -9 20.52 8.83
-22 -3 -9 260.72 29.26
-22 -3 -9 221.36 26.52
22 3 -9 174.14 28.71
22 -3 -9 187.11 27.74
-22 3 -9 183.69 26.66
-22 -3 9 175.26 26.69
-22 3 -9 219.90 26.25
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-23 3 -9 54.66 10.66
-23 -3 -9 39.24 9.47
23 3 -9 67.05 14.75
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23 -3 -9 49.43 11.04
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24 3 -9 -2.36 10.43
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24 -3 -9 7.26 7.41
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-25 -3 9 4.36 6.42
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25 3 -9 4.99 11.03
25 -3 -9 1.92 8.36
-25 3 -9 -1.13 5.41
-25 -3 -9 -7.70 8.50
-26 -3 -9 178.34 23.40
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26 -3 -9 209.84 26.42
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27 -3 -9 -2.16 8.95
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28 -3 -9 29.44 10.90
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29 -3 -9 14.21 9.83
30 -3 -9 69.80 15.14
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31 -3 -9 10.48 11.06
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0 -3 -10 -4.27 3.82
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0 -3 -10 0.90 2.69
0 3 -10 0.95 2.44
1 -3 10 390.01 45.44
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-1 -3 -10 338.49 46.31
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1 -3 -10 305.73 46.14
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1 3 -10 390.69 46.64
-1 -3 -10 357.53 45.43
1 3 -10 409.56 45.73
1 -3 -10 358.98 45.47
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2 -3 10 220.03 25.15
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2 -3 -10 189.31 26.13
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2 3 -10 195.20 26.21
2 -3 -10 216.15 25.33
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3 3 10 233.35 28.54
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-3 -3 -10 226.69 28.52
3 -3 -10 201.29 29.31
3 3 -10 258.45 29.86
3 -3 -10 224.08 28.57
-3 3 -10 212.20 28.31
3 -3 10 242.58 28.56
3 3 -10 235.37 28.92
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4 3 -10 4.43 2.96
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4 -3 -10 1.54 3.19
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5 -3 -10 516.50 70.58
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5 3 -10 606.15 70.94
5 3 -10 610.92 70.42
5 -3 10 673.76 70.03
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-6 -3 -10 279.36 32.43
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-6 3 -10 262.59 32.00
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6 -3 10 292.69 32.54
6 -3 -10 254.56 33.27
6 3 -10 266.49 33.45
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6 3 -10 243.38 32.85
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7 3 -10 502.40 58.12
-7 -3 -10 451.43 57.26
-7 3 -10 522.14 58.57
-7 3 -10 495.32 56.95
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7 -3 -10 429.10 58.05
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8 -3 -10 2.73 3.97
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9 -3 -10 752.98 93.82
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10 3 -10 142.60 24.42
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10 -3 -10 166.45 24.65
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11 3 -10 194.67 26.71
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11 -3 -10 207.43 26.69
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-12 -3 -10 320.87 36.52
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-12 -3 -10 274.66 34.76
-12 3 -10 270.41 35.52
12 -3 -10 285.65 35.61
12 3 -10 342.07 36.54
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13 -3 -10 718.10 93.03
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14 -3 -10 210.27 30.38
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15 -3 -10 48.36 9.64
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17 -3 -10 289.65 39.73
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21 -3 -10 413.29 52.21
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1 -3 -11 2.62 2.78
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3 -3 -11 264.35 35.41
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3 -3 -11 293.89 34.73
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-15 -3 -14 7.22 6.40
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-17 -3 -14 122.90 16.52
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-18 -3 -14 158.11 24.78
-18 3 -14 220.38 26.44
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-7 -3 -16 85.76 13.32
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1 -3 -17 27.72 6.77
1 -3 -17 36.66 8.33
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2 -3 -17 98.26 14.33
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3 -4 -11 321.64 43.99
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3 -4 -11 379.80 42.94
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10 -10 -14 -1.75 8.79
-11 -10 14 91.64 15.64
0 10 -15 3.59 9.61
-1 10 -15 -1.79 10.16
1 10 -15 3.61 8.76
2 10 -15 -1.81 10.16
-3 10 -15 12.51 8.92
3 10 -15 14.57 10.63
-4 10 -15 37.59 11.42
4 10 -15 7.32 10.45
-5 10 -15 -1.79 10.16
5 10 -15 3.70 10.57
-18 -11 -1 144.85 21.09
-19 -11 -1 9.55 7.10
-20 -11 -1 35.07 9.09
-21 -11 -1 11.56 7.22
-22 -11 -1 116.85 18.35
-23 -11 -1 7.61 7.70
-13 -11 -2 45.47 9.55
-14 -11 -2 109.38 16.38
-15 -11 -2 1.20 5.53
-16 -11 -2 3.73 5.74
-17 -11 -2 82.20 13.93
-18 -11 -2 95.91 15.51
-19 -11 -2 -4.12 6.84
-20 -11 -2 8.54 7.22
-21 -11 -2 92.84 15.42
-22 -11 -2 16.57 7.48
-10 -11 -3 56.89 10.24
-11 -11 -3 9.89 5.26
-12 -11 -3 19.07 6.80
-13 -11 -3 96.42 15.09
-14 -11 -3 15.49 6.06
-15 -11 -3 33.07 8.34
-16 -11 -3 -3.77 6.18
-17 -11 -3 200.24 27.34
-18 -11 -3 5.37 6.05
-19 -11 -3 2.78 6.14
-21 -11 -3 89.10 15.42
-22 -11 -3 15.17 7.99
-7 -11 -4 16.87 5.88
-8 -11 -4 1.07 4.66
-9 -11 -4 -2.19 5.05
-10 -11 -4 98.89 15.06
-11 -11 -4 -7.97 5.54
-12 -11 -4 38.20 8.75
-13 -11 -4 14.29 6.60
-15 -11 -4 -1.25 5.76
-16 -11 -4 14.12 6.45
-17 -11 -4 9.33 6.32
-18 -11 -4 59.68 11.50
-19 -11 -4 2.80 5.92
-20 -11 -4 2.90 6.23
-21 -11 -4 6.01 6.17
0 11 -5 -2.72 5.25
-1 11 -5 128.83 18.50
1 11 -5 135.18 18.69
-2 11 -5 9.88 5.63
2 11 -5 12.09 6.47
-3 11 -5 137.40 18.85
3 11 -5 131.76 19.06
-4 -11 -5 10.72 5.35
-5 -11 -5 237.79 34.35
-5 11 -5 294.58 34.40
-6 -11 -5 26.39 7.29
-6 11 -5 27.53 7.09
-7 -11 -5 44.28 10.80
-7 11 -5 91.00 11.98
-8 -11 -5 15.66 5.73
-8 11 -5 7.62 5.71
-9 -11 -5 144.21 20.29
-9 11 -5 143.92 20.19
-10 -11 -5 17.29 6.27
-11 -11 -5 51.84 10.11
-11 11 -5 54.15 9.98
-12 -11 -5 6.04 5.61
-13 -11 -5 159.65 22.71
-14 -11 -5 7.50 5.98
-15 -11 -5 40.93 9.34
-16 -11 -5 5.22 5.71
-17 -11 -5 119.92 18.32
-18 -11 -5 6.93 6.52
-19 -11 -5 55.67 11.55
0 11 -6 -4.99 5.43
-1 11 -6 27.70 7.50
-2 -11 -6 51.74 10.35
-2 11 -6 57.16 10.52
2 11 -6 67.15 11.23
-3 -11 -6 31.65 7.75
-3 11 -6 23.74 7.68
3 11 -6 34.16 8.04
-4 11 -6 -4.92 6.02
4 11 -6 1.06 5.77
-5 -11 -6 -2.29 5.24
-5 11 -6 12.94 6.11
-6 -11 -6 8.11 5.37
-6 11 -6 15.07 6.24
-7 -11 -6 -1.17 4.85
-7 11 -6 6.10 5.67
-8 -11 -6 10.55 6.06
-8 11 -6 31.25 7.17
-9 -11 -6 14.21 6.33
-9 11 -6 -1.06 5.52
-10 -11 -6 36.08 8.59
-10 11 -6 27.10 8.25
-11 -11 -6 7.33 5.62
-11 11 -6 7.78 6.19
-12 11 -6 40.04 9.57
-13 -11 -6 22.90 7.27
-14 -11 -6 23.29 7.93
-14 11 -6 43.56 9.51
-15 -11 -6 1.32 6.25
-15 11 -6 4.98 6.67
-16 -11 -6 44.37 10.26
-17 -11 -6 11.02 6.81
-18 -11 -6 49.23 11.27
-19 -11 -6 -7.27 7.52
0 -11 -7 -5.91 5.38
0 11 -7 2.17 5.33
-1 -11 -7 33.41 8.44
-1 11 -7 31.30 8.44
1 11 -7 49.44 9.73
-2 -11 -7 124.40 21.48
-2 11 -7 181.78 22.25
2 11 -7 161.88 22.12
-3 -11 -7 23.95 7.93
-3 11 -7 28.00 7.77
3 11 -7 35.87 8.80
-4 -11 -7 -4.80 6.17
-4 11 -7 2.15 5.82
4 11 -7 -1.14 6.18
-5 -11 -7 84.29 14.40
-5 11 -7 86.70 14.62
5 11 -7 105.96 15.40
-6 -11 -7 124.90 19.36
-6 11 -7 145.62 19.61
-7 -11 -7 14.71 6.89
-7 11 -7 24.36 7.24
-8 -11 -7 2.47 5.22
-8 11 -7 4.49 6.20
-9 -11 -7 27.28 8.29
-9 11 -7 40.25 8.43
-10 -11 -7 155.33 23.69
-10 11 -7 189.69 24.20
-11 -11 -7 22.67 7.82
-11 11 -7 34.65 8.89
-12 -11 -7 20.72 7.88
-12 11 -7 22.14 8.09
-13 -11 -7 78.83 14.43
-13 11 -7 107.73 15.69
-14 -11 -7 120.29 21.61
-14 11 -7 191.63 22.94
-15 -11 -7 13.64 6.61
-15 11 -7 1.33 7.20
-16 -11 -7 29.19 8.59
-16 11 -7 28.66 9.36
-17 -11 -7 36.88 9.18
-17 11 -7 38.17 10.50
-18 -11 -7 137.59 20.79
0 -11 -8 -2.50 6.29
0 11 -8 1.18 6.43
-1 -11 -8 58.17 12.45
-1 11 -8 87.67 13.88
1 11 -8 90.23 13.54
-2 -11 -8 20.32 7.62
2 -11 -8 26.12 7.78
-2 11 -8 30.26 8.45
2 11 -8 31.14 8.37
-3 -11 -8 62.01 11.24
-3 11 -8 57.12 11.65
3 11 -8 68.90 12.08
-4 -11 -8 -3.80 5.79
-4 11 -8 -4.66 5.94
4 11 -8 -4.91 7.17
-5 -11 -8 54.61 12.04
-5 11 -8 92.82 13.20
5 11 -8 70.06 13.10
-6 -11 -8 11.45 6.32
-6 11 -8 11.87 6.38
-7 -11 -8 34.57 8.03
-7 11 -8 20.41 7.62
-8 -11 -8 9.06 6.37
-8 11 -8 -3.65 6.53
-9 -11 -8 46.97 10.36
-9 11 -8 59.77 11.35
-10 -11 -8 19.67 7.24
-10 11 -8 32.92 8.46
-11 -11 -8 1.33 5.69
-11 11 -8 5.16 6.99
-12 -11 -8 8.00 6.88
-12 11 -8 1.32 7.62
-13 -11 -8 99.13 17.46
-13 11 -8 143.46 18.77
-14 -11 -8 16.61 8.23
-14 11 -8 26.34 8.88
-15 -11 -8 14.08 6.82
-15 11 -8 9.96 8.34
-16 -11 -8 -4.30 7.30
-16 11 -8 -2.91 8.10
-17 -11 -8 33.72 10.16
-17 11 -8 62.77 11.81
-18 11 -8 29.21 9.73
-19 11 -8 12.66 8.94
0 -11 -9 -1.32 6.02
0 11 -9 1.27 6.92
-1 -11 -9 4.00 6.47
1 -11 -9 5.27 5.20
-1 11 -9 -1.26 6.61
1 11 -9 2.55 6.49
-2 -11 -9 199.67 26.65
2 -11 -9 174.60 26.13
-2 11 -9 185.27 26.08
2 11 -9 195.93 26.62
-3 -11 -9 5.36 5.91
-3 11 -9 -5.03 6.94
3 -11 -9 2.65 6.10
3 11 -9 -2.61 6.84
-4 -11 -9 -1.34 5.46
-4 11 -9 -8.80 7.00
4 11 -9 6.58 7.46
-5 -11 -9 -2.68 6.25
-5 11 -9 1.27 6.66
5 11 -9 5.36 7.24
-6 11 -9 160.23 24.85
6 11 -9 198.89 25.98
-7 -11 -9 9.40 6.84
-8 -11 -9 24.33 8.41
-8 11 -9 26.26 8.50
-9 -11 -9 19.15 7.72
-9 11 -9 7.99 7.18
-10 -11 -9 93.54 16.88
-10 11 -9 133.07 18.39
-11 -11 -9 9.71 5.76
-11 11 -9 8.30 7.49
-12 -11 -9 32.16 10.26
-12 11 -9 74.39 11.82
-13 -11 -9 2.83 6.60
-13 11 -9 -4.33 7.65
-14 -11 -9 99.71 16.73
-14 11 -9 104.55 17.30
-15 -11 -9 4.36 7.50
-15 11 -9 7.60 8.33
-17 11 -9 4.73 7.76
-18 11 -9 103.59 17.72
-20 11 -9 29.00 10.89
0 -11 -10 1.40 5.62
0 11 -10 -9.55 7.81
-1 -11 -10 11.22 6.88
1 -11 -10 20.93 7.48
1 11 -10 21.92 8.88
-2 -11 -10 -1.41 5.89
2 -11 -10 -26.68 7.77
-2 11 -10 -6.78 7.64
2 11 -10 -6.89 8.05
-3 -11 -10 22.63 8.00
-3 11 -10 23.00 8.29
3 -11 -10 23.89 8.02
3 11 -10 32.03 9.13
-4 -11 -10 -2.82 6.42
-4 11 -10 -6.77 6.96
4 -11 -10 5.61 7.12
4 11 -10 -1.40 8.31
-5 -11 -10 101.48 16.64
-5 11 -10 101.66 17.12
5 -11 -10 101.37 17.01
5 11 -10 118.41 17.75
-6 -11 -10 12.69 7.01
-6 11 -10 1.37 7.21
6 11 -10 -7.26 8.45
-7 -11 -10 35.30 8.96
-8 -11 -10 -1.42 5.98
-8 11 -10 -4.22 7.07
-9 -11 -10 62.76 11.80
-10 -11 -10 34.65 8.76
-10 11 -10 34.88 9.97
-11 -11 -10 4.36 6.13
-11 11 -10 -4.43 7.67
-12 11 -10 -3.00 8.04
-13 -11 -10 45.78 11.83
-13 11 -10 90.49 14.25
-14 11 -10 21.87 9.45
-15 11 -10 38.54 10.40
-16 11 -10 21.37 9.66
-17 11 -10 58.41 12.76
-18 11 -10 -1.70 9.55
0 -11 -11 7.36 6.61
0 11 -11 -1.46 7.59
-1 -11 -11 88.52 13.82
1 -11 -11 60.74 13.53
1 11 -11 84.94 14.97
-2 -11 -11 78.28 13.43
2 -11 -11 61.00 12.52
-2 11 -11 71.18 13.24
2 11 -11 62.05 13.80
-3 -11 -11 26.77 8.37
-3 11 -11 26.13 9.62
3 -11 -11 32.67 8.80
3 11 -11 29.77 9.51
-4 -11 -11 1.49 7.23
-4 11 -11 4.35 7.36
4 -11 -11 -1.49 6.86
4 11 -11 -5.99 8.10
-5 -11 -11 66.86 13.54
-5 11 -11 78.57 14.29
5 -11 -11 79.02 13.93
5 11 -11 66.80 14.09
-6 -11 -11 84.58 14.72
-6 11 -11 89.87 15.57
6 11 -11 95.62 15.95
6 -11 -11 72.79 14.15
-7 -11 -11 5.94 6.65
-7 11 -11 22.24 9.33
7 11 -11 25.06 9.40
-8 -11 -11 1.49 6.38
-8 11 -11 4.50 7.37
-9 -11 -11 55.20 11.34
-9 11 -11 50.20 12.28
-10 -11 -11 48.14 11.86
-10 11 -11 69.50 12.95
-11 -11 -11 19.79 8.66
-11 11 -11 61.36 12.24
-12 11 -11 17.54 9.27
-13 11 -11 77.86 14.81
-15 11 -11 8.42 8.23
-16 11 -11 -6.91 8.82
0 11 -12 -1.56 7.83
-1 -11 -12 17.04 7.79
1 -11 -12 4.69 7.68
-1 11 -12 10.84 8.62
1 11 -12 7.81 8.78
-2 -11 -12 13.96 7.24
-2 11 -12 30.94 9.81
2 -11 -12 18.81 8.72
2 11 -12 37.77 10.31
-3 -11 -12 18.70 8.18
-3 11 -12 24.86 8.97
3 -11 -12 10.98 7.61
3 11 -12 15.84 9.29
-4 -11 -12 7.82 7.58
-4 11 -12 -3.10 8.87
4 -11 -12 -1.58 6.66
-5 -11 -12 9.40 7.65
5 11 -12 22.57 9.33
5 -11 -12 6.29 7.96
-6 -11 -12 20.31 8.75
-6 11 -12 54.88 11.18
6 11 -12 50.69 11.98
6 -11 -12 20.43 9.18
-7 -11 -12 10.92 8.02
-7 11 -12 17.45 9.39
7 11 -12 9.95 8.88
7 -11 -12 3.15 6.76
-8 -11 -12 31.24 9.15
-8 11 -12 19.17 10.23
-9 11 -12 6.47 8.53
-10 11 -12 65.33 14.16
-11 11 -12 -5.02 8.52
-12 11 -12 8.45 8.36
0 -11 -13 -4.93 7.97
0 11 -13 1.65 8.87
-1 -11 -13 96.07 16.43
1 -11 -13 95.61 16.77
-2 -11 -13 -1.63 7.21
2 -11 -13 -1.65 7.51
2 11 -13 -1.67 8.34
-3 -11 -13 68.32 13.88
3 -11 -13 76.16 14.42
3 11 -13 77.46 15.50
-4 11 -13 -6.60 8.41
4 11 -13 16.90 9.85
4 -11 -13 4.98 7.25
-5 11 -13 69.53 15.07
5 11 -13 59.81 14.16
5 -11 -13 78.04 14.12
-6 11 -13 3.32 9.07
6 -11 -13 -1.66 8.24
-7 11 -13 57.26 13.00
7 11 -13 33.35 12.51
7 -11 -13 41.67 11.03
-8 11 -13 -5.09 10.39
8 -11 -13 -8.38 8.92
-9 11 -13 78.99 16.28
0 11 -14 -1.76 9.33
-1 11 -14 -1.76 10.08
1 11 -14 15.87 9.19
-2 11 -14 148.88 22.98
2 11 -14 131.52 22.06
3 11 -14 10.71 9.74
-16 -12 -6 20.35 7.79
-14 -12 -7 2.68 6.42
-15 -12 -7 36.85 9.46
-10 -12 -8 -1.34 6.24
-11 -12 -8 -1.34 5.58
-12 -12 -8 59.67 11.68
-13 -12 -8 -1.37 6.13
-7 -12 -9 78.18 13.71
-8 -12 -9 -1.37 6.50
-9 -12 -9 5.51 7.10
-10 -12 -9 11.09 7.17
-11 -12 -9 99.64 16.33
-5 -12 -10 5.78 7.04
-6 -12 -10 10.06 6.99
-7 -12 -10 -5.75 7.65
-8 -12 -10 27.30 8.63
-4 -12 -11 107.06 17.54
-5 -12 -11 43.85 10.59
0 0 0 0.00 0.00
TITL SYB-01-070 in Pbcn
REM Pbcn (#60, found as Pbna in cab setting)
CELL 0.71073 27.172076 9.799452 16.347685 90.0000 90.0000 90.0000
ZERR 19.00 0.001533 0.000647 0.000933 0.0000 0.0000 0.0000
LATT 1
SYMM -x+1/2,-y+1/2, z+1/2
SYMM -x, y,-z+1/2
SYMM x+1/2,-y+1/2,-z
SFAC C H N O
UNIT 209.00 190.00 19.00 19.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 76109
_shelx_res_file
;
SYB.res created by SHELXL-2014/7
TITL syb_a.res in Pbcn
CELL 0.71073 27.1721 9.7995 16.3477 90.000 90.000 90.000
ZERR 8.0000 0.0015 0.0006 0.0009 0.000 0.000 0.000
LATT 1
SYMM 0.5-X, 0.5-Y, 0.5+Z
SYMM 0.5+X, 0.5-Y, -Z
SYMM -X, Y, 0.5-Z
SFAC C H N O CD
UNIT 144 96 64 48 8
MERG 2
FMAP 2
GRID
ACTA
PLAN 20
OMIT 0 0 2
OMIT 1 1 1
OMIT 1 0 2
OMIT 2 1 1
SHEL 0.80 999
TEMP -120
DELU 0.001 0.001 CD1 O5
SIMU 0.001 0.001 CD1 O5
BOND $H
L.S. 40
WGHT 0.000000 2.078500
FVAR 0.22806
CD1 5 0.620479 0.304391 0.557384 11.00000 0.01702 0.02431 =
0.03183 -0.00266 0.00356 -0.00204
O1 4 0.582748 0.235067 0.431764 11.00000 0.04126 0.04492 =
0.04702 -0.01565 -0.00778 0.01247
O2 4 0.568685 0.445344 0.464111 11.00000 0.03411 0.03379 =
0.04319 -0.00039 -0.00173 0.00015
O3 4 0.527759 0.350513 0.364219 11.00000 0.04227 0.08975 =
0.05343 -0.01143 -0.02058 0.01597
O4 4 0.653960 0.079690 0.564215 11.00000 0.03050 0.04132 =
0.06797 0.00557 0.00112 0.00736
O5 4 0.672165 0.204869 0.668389 11.00000 0.05429 0.06384 =
0.04634 0.01313 -0.00299 0.00737
O6 4 0.706678 0.005786 0.655105 11.00000 0.04337 0.07283 =
0.08946 0.04821 0.01333 0.02147
N1 3 0.628529 0.504123 0.631137 11.00000 0.02370 0.03567 =
0.04746 -0.01367 -0.00073 0.00082
N2 3 0.455469 1.225790 0.894344 11.00000 0.01973 0.02914 =
0.04271 -0.00591 0.00170 0.00105
N3 3 0.807893 1.136426 0.985323 11.00000 0.02331 0.02738 =
0.03708 0.00147 -0.00679 -0.00215
N4 3 0.593497 0.935107 0.784492 11.00000 0.02159 0.02920 =
0.02814 -0.00344 -0.00198 0.00164
N5 3 0.635054 1.082437 0.877066 11.00000 0.02201 0.03061 =
0.03366 -0.00578 -0.00234 0.00070
N6 3 0.677711 0.892675 0.818787 11.00000 0.02126 0.02875 =
0.02975 -0.00354 -0.00213 -0.00046
N7 3 0.559097 0.343749 0.418640 11.00000 0.02422 0.05474 =
0.03687 -0.00473 -0.00080 0.00464
N8 3 0.678275 0.093696 0.630296 11.00000 0.02688 0.04790 =
0.06443 0.02428 0.01676 0.00484
C1 1 0.589118 0.582594 0.644605 11.00000 0.02449 0.05081 =
0.07219 -0.03148 -0.01275 0.00764
AFIX 43
H1 2 0.558681 0.556143 0.620808 11.00000 -1.20000
AFIX 0
C2 1 0.590253 0.699602 0.691072 11.00000 0.02711 0.04404 =
0.06555 -0.02632 -0.01357 0.00973
AFIX 43
H2 2 0.561165 0.751674 0.699139 11.00000 -1.20000
AFIX 0
C3 1 0.634211 0.740548 0.725896 11.00000 0.02375 0.02729 =
0.02995 -0.00302 -0.00219 0.00016
C4 1 0.676366 0.662489 0.710594 11.00000 0.02047 0.03633 =
0.03964 -0.01105 -0.00417 0.00193
AFIX 43
H4 2 0.707458 0.689179 0.731815 11.00000 -1.20000
AFIX 0
C5 1 0.671666 0.545557 0.663832 11.00000 0.02196 0.03544 =
0.04834 -0.01177 -0.00150 0.00337
AFIX 43
H5 2 0.700175 0.491765 0.654244 11.00000 -1.20000
AFIX 0
C6 1 0.635652 0.863672 0.778906 11.00000 0.02005 0.02691 =
0.02738 -0.00064 0.00125 0.00085
C7 1 0.594672 1.038760 0.837663 11.00000 0.02366 0.02696 =
0.02693 -0.00038 -0.00135 0.00042
C8 1 0.675761 1.005922 0.864471 11.00000 0.01925 0.02717 =
0.02864 0.00073 0.00128 -0.00136
C9 1 0.546866 1.106665 0.856344 11.00000 0.02380 0.03077 =
0.03013 -0.00558 -0.00154 0.00159
C10 1 0.503135 1.032095 0.852346 11.00000 0.02308 0.03170 =
0.06172 -0.01862 0.00022 -0.00188
AFIX 43
H10 2 0.503683 0.939028 0.836103 11.00000 -1.20000
AFIX 0
C11 1 0.458848 1.094546 0.872212 11.00000 0.02337 0.04246 =
0.05546 -0.01982 0.00251 -0.00240
AFIX 43
H11 2 0.429570 1.041687 0.869999 11.00000 -1.20000
AFIX 0
C12 1 0.498190 1.295846 0.899917 11.00000 0.02742 0.02846 =
0.07465 -0.01142 0.00766 0.00036
AFIX 43
H12 2 0.496895 1.388352 0.917165 11.00000 -1.20000
AFIX 0
C13 1 0.544011 1.239767 0.881742 11.00000 0.01841 0.03203 =
0.06966 -0.00911 0.00714 -0.00109
AFIX 43
H13 2 0.573007 1.293245 0.886898 11.00000 -1.20000
AFIX 0
C14 1 0.721796 1.050791 0.905732 11.00000 0.02166 0.02802 =
0.02943 0.00213 -0.00066 -0.00165
C15 1 0.720115 1.149453 0.966865 11.00000 0.02109 0.04313 =
0.05030 -0.01530 -0.00346 0.00012
AFIX 43
H15 2 0.689712 1.189656 0.982440 11.00000 -1.20000
AFIX 0
C16 1 0.763433 1.187837 1.004460 11.00000 0.03017 0.04438 =
0.05077 -0.01816 -0.01020 0.00670
AFIX 43
H16 2 0.761763 1.254694 1.046450 11.00000 -1.20000
AFIX 0
C17 1 0.809242 1.041931 0.926807 11.00000 0.02222 0.04988 =
0.04739 -0.00939 -0.00251 0.00180
AFIX 43
H17 2 0.840217 1.003924 0.912408 11.00000 -1.20000
AFIX 0
C18 1 0.767739 0.996285 0.885883 11.00000 0.02440 0.04385 =
0.04252 -0.01325 -0.00284 0.00032
AFIX 43
H18 2 0.770522 0.928428 0.844639 11.00000 -1.20000
AFIX 0
HKLF 4
REM syb_a.res in Pbcn
REM R1 = 0.0294 for 3574 Fo > 4sig(Fo) and 0.0403 for all 4374 data
REM 298 parameters refined using 1 restraints
END
WGHT 0.0000 2.0124
REM Highest difference peak 0.557, deepest hole -0.355, 1-sigma level 0.069
Q1 1 0.5854 0.3023 0.5537 11.00000 0.05 0.56
Q2 1 0.6535 0.3054 0.5551 11.00000 0.05 0.49
Q3 1 0.6577 0.1996 0.5638 11.00000 0.05 0.38
Q4 1 0.6580 0.3999 0.5572 11.00000 0.05 0.34
Q5 1 0.6889 0.1745 0.6882 11.00000 0.05 0.32
Q6 1 0.7010 1.0513 0.8692 11.00000 0.05 0.31
Q7 1 0.6031 0.2794 0.5014 11.00000 0.05 0.29
Q8 1 0.6489 0.2035 0.6454 11.00000 0.05 0.29
Q9 1 0.4173 1.2219 0.9271 11.00000 0.05 0.29
Q10 1 0.6421 0.2868 0.6179 11.00000 0.05 0.27
Q11 1 0.8133 1.2028 1.0879 11.00000 0.05 0.27
Q12 1 0.6824 0.2401 0.7116 11.00000 0.05 0.26
Q13 1 0.4344 1.2490 0.8555 11.00000 0.05 0.26
Q14 1 0.4956 1.2961 0.8504 11.00000 0.05 0.26
Q15 1 0.5849 0.6008 0.6926 11.00000 0.05 0.26
Q16 1 0.5307 1.2085 0.8388 11.00000 0.05 0.25
Q17 1 0.5575 0.6575 0.7532 11.00000 0.05 0.25
Q18 1 0.7506 -0.0658 0.6653 11.00000 0.05 0.25
Q19 1 0.8128 1.1914 1.0241 11.00000 0.05 0.25
Q20 1 0.4500 1.2813 0.9089 11.00000 0.05 0.24
;
_shelx_res_checksum 73549
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cd Cd1 0.62048(2) 0.30439(2) 0.55738(2) 0.02439(8) Uani d 1
O O1 0.58275(8) 0.2351(2) 0.43176(12) 0.0444(5) Uani d 1
O O2 0.56869(7) 0.44534(19) 0.46411(12) 0.0370(5) Uani d 1
O O3 0.52776(8) 0.3505(3) 0.36422(14) 0.0618(6) Uani d 1
O O4 0.65396(8) 0.0797(2) 0.56422(14) 0.0466(5) Uani d 1
O O5 0.67216(9) 0.2049(2) 0.66839(14) 0.0548(6) Uani d 1
O O6 0.70668(8) 0.0058(2) 0.65510(16) 0.0686(7) Uani d 1
N N1 0.62853(8) 0.5041(2) 0.63114(15) 0.0356(6) Uani d 1
N N2 0.45547(8) 1.2258(2) 0.89434(13) 0.0305(5) Uani d 1
N N3 0.80789(8) 1.1364(2) 0.98532(13) 0.0293(5) Uani d 1
N N4 0.59350(7) 0.9351(2) 0.78449(12) 0.0263(5) Uani d 1
N N5 0.63505(8) 1.0824(2) 0.87707(13) 0.0288(5) Uani d 1
N N6 0.67771(7) 0.8927(2) 0.81879(12) 0.0266(5) Uani d 1
N N7 0.55910(9) 0.3437(3) 0.41864(14) 0.0386(6) Uani d 1
N N8 0.67827(9) 0.0937(3) 0.63030(18) 0.0464(7) Uani d 1
C C1 0.58912(11) 0.5826(3) 0.6446(2) 0.0492(8) Uani d 1
H H1 0.5587 0.5561 0.6208 0.059 Uiso calc 1
C C2 0.59025(11) 0.6996(3) 0.6911(2) 0.0456(8) Uani d 1
H H2 0.5612 0.7517 0.6991 0.055 Uiso calc 1
C C3 0.63421(9) 0.7405(3) 0.72590(15) 0.0270(6) Uani d 1
C C4 0.67637(10) 0.6625(3) 0.71059(17) 0.0321(6) Uani d 1
H H4 0.7075 0.6892 0.7318 0.039 Uiso calc 1
C C5 0.67167(10) 0.5456(3) 0.66383(17) 0.0352(6) Uani d 1
H H5 0.7002 0.4918 0.6542 0.042 Uiso calc 1
C C6 0.63565(9) 0.8637(3) 0.77891(15) 0.0248(5) Uani d 1
C C7 0.59467(9) 1.0388(2) 0.83766(15) 0.0259(5) Uani d 1
C C8 0.67576(9) 1.0059(2) 0.86447(15) 0.0250(5) Uani d 1
C C9 0.54687(9) 1.1067(3) 0.85634(15) 0.0282(6) Uani d 1
C C10 0.50313(10) 1.0321(3) 0.85235(19) 0.0388(7) Uani d 1
H H10 0.5037 0.9390 0.8361 0.047 Uiso calc 1
C C11 0.45885(10) 1.0945(3) 0.87221(18) 0.0404(7) Uani d 1
H H11 0.4296 1.0417 0.8700 0.049 Uiso calc 1
C C12 0.49819(11) 1.2958(3) 0.8999(2) 0.0435(8) Uani d 1
H H12 0.4969 1.3884 0.9172 0.052 Uiso calc 1
C C13 0.54401(10) 1.2398(3) 0.88174(19) 0.0400(7) Uani d 1
H H13 0.5730 1.2932 0.8869 0.048 Uiso calc 1
C C14 0.72180(9) 1.0508(2) 0.90573(15) 0.0264(6) Uani d 1
C C15 0.72012(10) 1.1495(3) 0.96686(18) 0.0382(7) Uani d 1
H H15 0.6897 1.1897 0.9824 0.046 Uiso calc 1
C C16 0.76343(11) 1.1878(3) 1.00446(19) 0.0418(8) Uani d 1
H H16 0.7618 1.2547 1.0465 0.050 Uiso calc 1
C C17 0.80924(10) 1.0419(3) 0.92681(18) 0.0398(7) Uani d 1
H H17 0.8402 1.0039 0.9124 0.048 Uiso calc 1
C C18 0.76774(10) 0.9963(3) 0.88588(17) 0.0369(7) Uani d 1
H H18 0.7705 0.9284 0.8446 0.044 Uiso calc 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.01702(12) 0.02431(14) 0.03183(12) -0.00204(7) 0.00356(7) -0.00266(8)
O1 0.0413(13) 0.0449(12) 0.0470(12) 0.0125(10) -0.0078(9) -0.0156(10)
O2 0.0341(12) 0.0338(11) 0.0432(11) 0.0002(8) -0.0017(9) -0.0004(9)
O3 0.0423(14) 0.0897(17) 0.0534(14) 0.0160(12) -0.0206(11) -0.0114(13)
O4 0.0305(13) 0.0413(12) 0.0680(15) 0.0074(9) 0.0011(10) 0.0056(10)
O5 0.0543(15) 0.0638(16) 0.0463(13) 0.0074(11) -0.0030(10) 0.0131(11)
O6 0.0434(14) 0.0728(16) 0.0895(18) 0.0215(12) 0.0133(13) 0.0482(14)
N1 0.0237(12) 0.0357(14) 0.0475(14) 0.0008(9) -0.0007(10) -0.0137(11)
N2 0.0197(12) 0.0291(13) 0.0427(13) 0.0011(9) 0.0017(10) -0.0059(10)
N3 0.0233(12) 0.0274(12) 0.0371(13) -0.0021(9) -0.0068(9) 0.0015(10)
N4 0.0216(12) 0.0292(12) 0.0281(11) 0.0016(9) -0.0020(9) -0.0034(10)
N5 0.0220(11) 0.0306(12) 0.0337(12) 0.0007(9) -0.0023(9) -0.0058(10)
N6 0.0213(11) 0.0288(12) 0.0298(11) -0.0005(9) -0.0021(9) -0.0035(9)
N7 0.0242(13) 0.0547(17) 0.0369(13) 0.0046(11) -0.0008(10) -0.0047(12)
N8 0.0269(14) 0.0479(17) 0.0644(18) 0.0048(12) 0.0168(13) 0.0243(15)
C1 0.0245(16) 0.0508(19) 0.072(2) 0.0076(13) -0.0127(14) -0.0315(17)
C2 0.0271(17) 0.0440(19) 0.066(2) 0.0097(12) -0.0136(14) -0.0263(15)
C3 0.0238(14) 0.0273(14) 0.0300(13) 0.0002(11) -0.0022(10) -0.0030(11)
C4 0.0205(14) 0.0363(16) 0.0396(15) 0.0019(11) -0.0042(11) -0.0110(12)
C5 0.0220(14) 0.0354(16) 0.0483(17) 0.0034(11) -0.0015(12) -0.0118(13)
C6 0.0201(13) 0.0269(14) 0.0274(13) 0.0008(10) 0.0013(10) -0.0006(11)
C7 0.0237(14) 0.0270(14) 0.0269(13) 0.0004(10) -0.0014(10) -0.0004(11)
C8 0.0192(13) 0.0272(14) 0.0286(13) -0.0014(10) 0.0013(10) 0.0007(11)
C9 0.0238(14) 0.0308(15) 0.0301(13) 0.0016(11) -0.0015(11) -0.0056(11)
C10 0.0231(15) 0.0317(16) 0.0617(19) -0.0019(11) 0.0002(13) -0.0186(14)
C11 0.0234(15) 0.0425(18) 0.0555(18) -0.0024(12) 0.0025(13) -0.0198(15)
C12 0.0274(17) 0.0285(16) 0.075(2) 0.0004(12) 0.0077(15) -0.0114(15)
C13 0.0184(15) 0.0320(16) 0.070(2) -0.0011(11) 0.0071(13) -0.0091(15)
C14 0.0217(14) 0.0280(14) 0.0294(13) -0.0016(10) -0.0007(10) 0.0021(11)
C15 0.0211(15) 0.0431(17) 0.0503(17) 0.0001(12) -0.0035(12) -0.0153(15)
C16 0.0302(17) 0.0444(19) 0.0508(18) 0.0067(12) -0.0102(13) -0.0182(14)
C17 0.0222(15) 0.0499(19) 0.0474(17) 0.0018(13) -0.0025(12) -0.0094(15)
C18 0.0244(15) 0.0439(17) 0.0425(16) 0.0003(12) -0.0028(12) -0.0132(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N2 . 4_646 100.75(8) y
N1 Cd1 N3 . 2_664 88.51(8) y
N2 Cd1 N3 4_646 2_664 169.02(8) y
N1 Cd1 O4 . . 136.21(8) y
N2 Cd1 O4 4_646 . 90.96(7) y
N3 Cd1 O4 2_664 . 86.29(7) y
N1 Cd1 O1 . . 136.81(8) y
N2 Cd1 O1 4_646 . 79.52(8) y
N3 Cd1 O1 2_664 . 89.70(7) y
O4 Cd1 O1 . . 86.65(7) y
N1 Cd1 O2 . . 84.44(7) y
N2 Cd1 O2 4_646 . 83.73(7) y
N3 Cd1 O2 2_664 . 91.39(7) y
O4 Cd1 O2 . . 139.07(7) y
O1 Cd1 O2 . . 52.46(7) y
N1 Cd1 O5 . . 84.16(8) y
N2 Cd1 O5 4_646 . 97.04(8) y
N3 Cd1 O5 2_664 . 89.71(8) y
O4 Cd1 O5 . . 52.41(8) y
O1 Cd1 O5 . . 138.99(8) y
O2 Cd1 O5 . . 168.52(7) y
N7 O1 Cd1 . . 97.15(15) ?
N7 O2 Cd1 . . 92.26(14) ?
N8 O4 Cd1 . . 97.94(17) ?
N8 O5 Cd1 . . 93.01(17) ?
C1 N1 C5 . . 117.2(2) ?
C1 N1 Cd1 . . 119.85(18) ?
C5 N1 Cd1 . . 122.93(17) ?
C11 N2 C12 . . 116.6(2) ?
C11 N2 Cd1 . 4_666 117.89(17) ?
C12 N2 Cd1 . 4_666 124.57(17) ?
C17 N3 C16 . . 116.9(2) ?
C17 N3 Cd1 . 2_665 120.62(17) ?
C16 N3 Cd1 . 2_665 122.35(18) ?
C7 N4 C6 . . 114.8(2) ?
C7 N5 C8 . . 114.8(2) ?
C8 N6 C6 . . 114.3(2) ?
O3 N7 O1 . . 121.3(3) ?
O3 N7 O2 . . 121.5(3) ?
O1 N7 O2 . . 117.2(2) ?
O6 N8 O5 . . 121.6(3) ?
O6 N8 O4 . . 122.1(3) ?
O5 N8 O4 . . 116.2(2) ?
N1 C1 C2 . . 123.5(3) ?
N1 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C1 C2 C3 . . 119.2(3) ?
C1 C2 H2 . . 120.4 ?
C3 C2 H2 . . 120.4 ?
C2 C3 C4 . . 118.3(2) ?
C2 C3 C6 . . 119.9(2) ?
C4 C3 C6 . . 121.8(2) ?
C5 C4 C3 . . 118.4(2) ?
C5 C4 H4 . . 120.8 ?
C3 C4 H4 . . 120.8 ?
N1 C5 C4 . . 123.2(2) ?
N1 C5 H5 . . 118.4 ?
C4 C5 H5 . . 118.4 ?
N4 C6 N6 . . 125.5(2) ?
N4 C6 C3 . . 116.1(2) ?
N6 C6 C3 . . 118.4(2) ?
N4 C7 N5 . . 125.0(2) ?
N4 C7 C9 . . 116.8(2) ?
N5 C7 C9 . . 118.1(2) ?
N6 C8 N5 . . 125.2(2) ?
N6 C8 C14 . . 117.7(2) ?
N5 C8 C14 . . 117.1(2) ?
C13 C9 C10 . . 117.6(2) ?
C13 C9 C7 . . 122.4(2) ?
C10 C9 C7 . . 119.9(2) ?
C11 C10 C9 . . 119.7(2) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
N2 C11 C10 . . 123.1(2) ?
N2 C11 H11 . . 118.5 ?
C10 C11 H11 . . 118.5 ?
N2 C12 C13 . . 123.6(2) ?
N2 C12 H12 . . 118.2 ?
C13 C12 H12 . . 118.2 ?
C9 C13 C12 . . 119.4(2) ?
C9 C13 H13 . . 120.3 ?
C12 C13 H13 . . 120.3 ?
C15 C14 C18 . . 117.5(2) ?
C15 C14 C8 . . 120.2(2) ?
C18 C14 C8 . . 122.2(2) ?
C16 C15 C14 . . 118.8(3) ?
C16 C15 H15 . . 120.6 ?
C14 C15 H15 . . 120.6 ?
N3 C16 C15 . . 124.1(3) ?
N3 C16 H16 . . 118.0 ?
C15 C16 H16 . . 118.0 ?
N3 C17 C18 . . 123.3(3) ?
N3 C17 H17 . . 118.4 ?
C18 C17 H17 . . 118.4 ?
C17 C18 C14 . . 119.5(3) ?
C17 C18 H18 . . 120.3 ?
C14 C18 H18 . . 120.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N1 . 2.309(2) y
Cd1 N2 4_646 2.340(2) y
Cd1 N3 2_664 2.348(2) y
Cd1 O4 . 2.385(2) y
Cd1 O1 . 2.3937(19) y
Cd1 O2 . 2.4927(19) y
Cd1 O5 . 2.493(2) y
O1 N7 . 1.262(3) ?
O2 N7 . 1.269(3) ?
O3 N7 . 1.233(3) ?
O4 N8 . 1.274(3) ?
O5 N8 . 1.266(3) ?
O6 N8 . 1.226(3) ?
N1 C1 . 1.337(3) ?
N1 C5 . 1.351(3) ?
N2 C11 . 1.339(3) ?
N2 C12 . 1.352(3) ?
N2 Cd1 4_666 2.340(2) ?
N3 C17 . 1.332(3) ?
N3 C16 . 1.346(4) ?
N3 Cd1 2_665 2.348(2) ?
N4 C7 . 1.337(3) ?
N4 C6 . 1.346(3) ?
N5 C7 . 1.342(3) ?
N5 C8 . 1.352(3) ?
N6 C8 . 1.339(3) ?
N6 C6 . 1.346(3) ?
C1 C2 . 1.376(4) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.383(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.400(4) ?
C3 C6 . 1.486(4) ?
C4 C5 . 1.383(4) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C7 C9 . 1.491(3) ?
C8 C14 . 1.488(3) ?
C9 C13 . 1.371(4) ?
C9 C10 . 1.397(4) ?
C10 C11 . 1.389(4) ?
C10 H10 . 0.9500 ?
C11 H11 . 0.9500 ?
C12 C13 . 1.393(4) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 C15 . 1.391(4) ?
C14 C18 . 1.396(4) ?
C15 C16 . 1.380(4) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.385(4) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
_cod_database_fobs_code 2021527