#------------------------------------------------------------------------------
#$Date: 2024-05-11 04:51:12 +0300 (Sat, 11 May 2024) $
#$Revision: 291817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023122.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_2023122
loop_
_publ_author_name
'Bi, David Wenhua'
'Liu, Yong'
'Magrez, Arnaud'
_publ_section_title
;
High-resolution crystal structure of the double nitrate hydrate
[La(NO3)6]2[Ni(H2O)6]3·6H2O
;
_journal_coeditor_code TX2083
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S205698902400327X
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[La (N O3)6]2 [Ni (H2 O)6]3, 6H2 O'
_chemical_formula_moiety '2(La N6 O18 3-), 3(H12 Ni O6 2+), 6(H2 O)'
_chemical_formula_sum 'H48 La2 N12 Ni3 O60'
_chemical_formula_weight 1630.45
_chemical_name_systematic
;
Bis[hexakis(nitrato-\k^2^O,O')lanthanum(III)]
tris[hexaaquanickel(II)] hexahydrate
;
_space_group_crystal_system hexagonal
_space_group_IT_number 148
_space_group_name_Hall '-R 3'
_space_group_name_H-M_alt 'R -3 :H'
_atom_sites_solution_hydrogens difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 11.02300(10)
_cell_length_b 11.02300(10)
_cell_length_c 34.4826(4)
_cell_measurement_reflns_used 22661
_cell_measurement_temperature 297(2)
_cell_measurement_theta_max 36.2450
_cell_measurement_theta_min 2.2040
_cell_volume 3628.53(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'XtaLAB Synergy-i HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0230
_diffrn_reflns_av_unetI/netI 0.0110
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 51
_diffrn_reflns_limit_l_min -51
_diffrn_reflns_number 27264
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 32.021
_diffrn_reflns_theta_min 2.214
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 3.036
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.573
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour Blue
_exptl_crystal_density_diffrn 2.238
_exptl_crystal_description Plate
_exptl_crystal_F_000 2430
_exptl_crystal_size_max 0.210
_exptl_crystal_size_mid 0.190
_exptl_crystal_size_min 0.110
_refine_diff_density_max 0.298
_refine_diff_density_min -0.382
_refine_ls_extinction_coef 0.00015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.058
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 126
_refine_ls_number_reflns 2833
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.058
_refine_ls_R_factor_all 0.0147
_refine_ls_R_factor_gt 0.0134
_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^)+(0.0161P)^2^+2.1621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0338
_refine_ls_wR_factor_ref 0.0342
_reflns_number_gt 2663
_reflns_number_total 2833
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tx2083.cif
_cod_data_source_block I
_cod_original_cell_volume 3628.53(8)
_cod_original_sg_symbol_H-M 'R -3'
_cod_database_code 2023122
_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 0.568
_shelx_estimated_absorpt_t_max 0.731
_shelx_hkl_file
;
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0 0 -51 -0.70 1.45
0 0 -48 169.89 8.59
0 0 -45 0.89 1.34
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0 0 -39 0.74 1.08
0 0 -36 194.86 7.91
0 0 -36 197.50 7.67
0 0 -33 270.26 9.07
0 0 -33 270.47 8.85
0 0 -30 49.92 3.47
0 0 -30 50.47 3.28
0 0 -27 185.13 6.58
0 0 -27 176.11 6.15
0 0 -24 8.69 1.38
0 0 -21 536.71 12.15
0 0 -18 2060.68 36.48
0 0 -15 43.88 2.23
0 0 -12 143.91 4.08
0 0 -9 928.24 16.42
0 0 -9 907.85 16.33
0 0 -9 913.97 16.06
0 0 -6 1544.33 25.39
0 0 -6 1531.50 25.33
0 0 -6 1497.14 25.14
0 0 -6 1479.73 25.18
0 0 6 1514.81 25.01
0 0 6 1463.95 24.79
0 0 6 1438.08 24.81
0 0 6 1537.87 25.03
0 0 6 1524.93 24.89
0 0 9 935.83 15.97
0 0 9 923.31 16.36
0 0 9 895.72 15.99
0 0 9 931.18 16.32
0 0 9 914.02 16.14
0 0 12 142.63 4.01
0 0 12 144.38 3.84
0 0 12 143.14 3.53
0 0 15 44.43 2.23
0 0 15 47.26 2.13
0 0 15 45.70 1.92
0 0 18 2074.34 37.11
0 0 18 2106.52 36.71
0 0 18 2108.76 35.86
0 0 21 556.56 12.60
0 0 21 560.37 12.27
0 0 21 566.19 11.39
0 0 24 10.33 1.53
0 0 24 11.27 1.40
0 0 24 11.57 1.40
0 0 27 187.34 6.77
0 0 27 192.39 6.53
0 0 30 52.86 3.63
0 0 30 48.27 3.30
0 0 33 295.58 9.80
0 0 33 303.26 9.69
0 0 36 202.31 8.23
0 0 36 199.81 7.89
0 0 39 0.54 1.27
0 0 39 0.52 1.14
0 0 42 248.73 10.02
0 0 42 254.08 9.99
0 0 45 2.22 1.63
0 0 45 1.57 1.38
0 0 48 164.66 8.50
0 0 51 1.45 1.55
0 0 51 0.37 1.73
0 0 54 29.87 4.05
0 0 57 -1.19 1.91
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-1 0 -55 12.34 2.87
1 -1 -55 13.02 2.85
0 1 -55 9.95 2.66
1 -1 -52 142.00 8.04
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0 1 -52 126.26 7.80
1 -1 -49 48.57 4.57
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0 1 -49 58.75 5.00
0 1 -46 138.00 7.39
1 -1 -46 143.58 7.58
-1 0 -46 126.08 7.09
-1 0 -43 19.98 2.97
-1 0 -43 20.87 2.85
1 -1 -43 14.75 2.50
0 1 -43 18.65 2.69
-1 0 -40 513.62 14.61
0 1 -40 465.06 13.85
-1 0 -40 489.79 14.18
1 -1 -40 483.46 14.16
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1 -1 -37 66.25 4.34
-1 0 -37 62.02 4.23
0 1 -37 68.44 4.40
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0 1 -34 784.38 18.61
-1 0 -34 823.35 18.79
1 -1 -31 5.71 1.45
-1 0 -31 5.88 1.55
0 1 -31 3.22 1.05
-1 0 -31 5.26 1.30
0 1 -28 1579.95 30.76
1 -1 -28 1595.60 30.75
-1 0 -28 1572.02 30.97
-1 0 -28 1565.14 30.28
0 1 -28 1601.12 30.38
1 -1 -25 26.41 2.30
0 1 -25 21.54 2.10
-1 0 -25 24.16 2.26
0 1 -25 22.76 1.97
-1 0 -25 20.91 1.90
1 -1 -22 712.83 15.70
0 1 -22 743.63 15.78
-1 0 -22 760.75 15.45
0 1 -22 753.91 15.43
-1 0 -22 740.99 15.95
0 1 -19 129.57 4.54
1 -1 -19 131.90 4.61
1 -1 -19 128.56 4.32
-1 0 -19 131.78 4.35
-1 0 -19 129.18 4.69
-1 0 -19 129.25 4.75
0 1 -16 1585.61 28.55
1 -1 -16 1566.94 27.92
0 1 -16 1611.40 28.41
1 -1 -16 1628.22 28.35
-1 0 -16 1598.07 28.20
1 -1 -16 1585.11 28.58
1 -1 -16 1601.58 28.84
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1 -1 -13 5.00 0.91
1 -1 -13 4.60 0.77
0 1 -13 3.81 0.63
0 1 -13 3.71 0.71
1 -1 -13 5.21 0.64
1 -1 -13 4.93 0.65
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-1 0 -10 17.70 1.35
1 -1 -10 18.92 1.31
1 -1 -10 18.34 1.17
1 -1 -10 18.48 1.09
0 1 -10 16.49 1.06
0 1 -10 18.16 1.15
1 -1 -10 17.50 0.96
-1 0 -10 16.82 0.86
0 1 -10 17.33 0.77
1 -1 -10 17.09 1.06
1 -1 -7 983.37 16.66
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1 -1 -7 984.14 16.48
1 -1 -7 939.07 16.81
1 -1 -7 942.37 16.30
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0 1 -7 991.65 16.70
1 -1 -7 946.18 16.53
0 1 -7 982.31 16.43
0 1 -7 985.70 16.68
1 -1 -7 956.53 16.66
1 -1 -7 950.64 16.56
0 1 -7 931.50 16.20
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0 1 -7 968.69 16.45
1 -1 -7 964.51 16.64
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1 -1 -4 2801.83 46.12
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1 -1 8 327.45 6.46
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-1 0 8 327.15 6.27
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1 -1 11 6.98 0.83
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1 -1 17 2.66 0.76
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1 -1 17 2.73 0.67
0 1 17 3.62 0.76
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1 -1 20 1414.02 26.37
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1 -1 23 95.66 4.20
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0 1 23 95.12 3.96
1 -1 23 88.36 3.92
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-1 0 23 89.85 3.74
0 1 23 98.55 3.59
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1 -1 26 73.65 3.95
0 1 26 83.24 4.19
-1 0 26 76.63 3.80
1 -1 26 75.16 3.79
0 1 26 82.55 3.91
-1 0 26 78.92 3.59
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0 1 29 0.38 1.03
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1 -1 29 1.41 0.89
0 1 29 2.40 1.00
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1 -1 32 416.59 11.86
-1 0 32 408.12 11.84
-1 0 32 430.90 11.69
1 -1 32 391.80 11.47
0 1 32 419.29 11.55
1 -1 35 83.99 4.98
-1 0 35 89.67 5.22
0 1 35 89.68 5.25
-1 0 35 92.47 5.03
0 1 35 89.00 4.98
1 -1 35 90.58 5.08
1 -1 38 177.82 7.78
0 1 38 170.32 7.75
-1 0 38 174.86 7.84
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0 1 38 181.55 7.69
1 -1 38 184.26 7.82
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1 -1 41 0.28 1.36
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1 -1 41 -0.29 1.11
0 1 41 0.83 1.06
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1 -1 44 180.25 8.61
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1 -1 47 1.03 1.46
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1 -1 50 149.85 8.45
1 -1 50 161.55 8.61
0 1 50 170.63 9.06
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1 -1 53 -0.37 1.66
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0 1 56 169.58 9.49
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1 -1 56 186.79 9.62
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1 0 -56 178.16 9.52
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1 0 -53 2.93 1.85
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0 -1 -47 1.90 1.53
1 0 -47 -0.32 1.42
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1 0 -41 -0.26 1.12
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1 0 -38 156.55 6.97
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1 0 -35 82.63 4.69
0 -1 -35 98.94 5.14
0 -1 -35 92.23 5.17
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0 -1 -32 382.36 10.95
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-1 1 -32 385.22 11.29
0 -1 -32 397.88 11.47
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0 -1 -29 2.41 1.18
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1 0 -17 2.45 0.65
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1 0 -17 3.34 0.34
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1 0 -5 839.86 14.14
0 -1 -5 829.00 14.09
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1 0 -5 842.63 14.22
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1 0 -5 843.23 14.27
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1 0 -5 805.03 14.24
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0 -1 -2 1182.15 19.04
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0 -1 -2 1161.26 19.02
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1 0 -2 1120.37 18.97
0 -1 -2 1194.48 19.18
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1 0 1 158.88 2.95
0 -1 1 164.36 3.24
-1 1 1 166.44 3.18
-1 1 1 169.26 3.09
-1 1 1 164.18 3.10
0 -1 1 166.23 3.25
0 -1 1 157.28 3.19
1 0 1 160.12 3.06
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-1 1 4 2820.00 46.34
-1 1 4 2932.95 46.38
1 0 4 2936.87 46.43
1 0 4 2834.82 46.55
0 -1 4 2755.28 46.41
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0 -1 4 2802.73 46.28
0 -1 4 2765.59 46.26
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1 0 7 973.65 16.82
-1 1 7 956.76 16.71
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6 9 27 0.45 1.87
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4 9 1 1.99 1.57
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4 9 4 298.90 11.67
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4 9 7 45.69 4.44
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4 9 10 165.34 8.13
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4 9 13 7.98 2.03
4 9 13 6.70 1.95
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4 9 16 291.85 11.84
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4 9 19 13.91 2.88
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4 9 22 151.20 8.78
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4 9 25 7.07 2.27
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4 9 28 95.43 7.24
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4 9 31 -0.46 1.57
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4 9 34 59.99 5.20
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4 9 34 73.59 6.68
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4 9 37 11.44 2.56
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3 9 3 4.18 1.57
3 9 3 5.55 1.57
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3 9 9 58.96 4.65
3 9 9 61.95 4.78
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3 9 12 368.67 12.85
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3 9 27 12.48 2.41
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3 9 27 21.43 3.33
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3 9 30 23.45 3.74
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3 9 33 16.10 2.89
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3 9 33 21.95 3.69
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3 9 36 57.87 5.31
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2 9 5 56.85 3.55
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2 9 8 392.52 11.09
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2 9 11 8.57 1.67
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2 9 14 106.23 5.38
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2 9 17 2.31 1.31
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2 9 26 80.83 6.18
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2 9 32 165.40 8.41
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2 9 35 2.77 1.71
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2 9 35 3.16 1.92
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2 9 38 6.21 2.27
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2 9 38 14.24 3.06
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2 9 41 2.97 2.04
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1 9 -5 45.73 3.52
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9 -10 -2 154.02 6.35
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1 9 -2 134.49 6.33
9 -10 1 12.83 1.83
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8 10 -5 6.10 2.82
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7 10 -15 2.83 2.00
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5 10 1 3.26 1.83
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5 10 4 77.92 6.37
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5 10 19 18.83 3.25
-15 5 19 16.37 3.94
-15 5 19 14.49 2.71
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-14 4 -15 3.33 1.61
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-14 4 -9 12.43 2.45
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4 10 -3 5.20 1.99
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4 10 0 446.13 15.64
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4 10 3 0.37 1.47
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4 10 6 187.26 9.47
-14 4 6 200.99 9.26
-14 4 6 176.32 8.38
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-14 4 9 19.22 2.94
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4 10 12 247.04 10.70
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4 10 15 4.85 1.92
-14 4 15 4.53 1.77
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-14 4 18 134.86 7.35
4 10 18 132.16 8.09
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-14 4 21 30.21 3.69
4 10 21 28.20 3.97
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-14 4 30 38.81 4.27
4 10 30 26.47 4.32
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-13 3 -37 12.31 2.76
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-13 3 -28 95.70 6.45
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-13 3 -25 3.65 1.78
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-13 3 -22 142.94 7.63
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-13 3 -19 10.47 2.37
-13 3 -19 13.66 2.53
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-13 3 -16 317.78 11.72
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10 -13 -13 0.75 0.96
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-13 3 -13 -0.61 1.37
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10 -13 -10 43.09 3.58
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-13 3 -10 46.80 4.12
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10 -13 -7 55.12 3.99
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-13 3 -7 49.97 4.24
-13 3 -7 59.23 4.61
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10 -13 -4 343.12 10.83
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3 10 23 5.79 2.14
3 10 23 10.36 2.16
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3 10 26 13.15 2.39
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-13 3 29 -0.32 1.43
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-12 2 -20 186.93 8.71
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10 -12 -2 219.63 8.51
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10 -12 1 2.87 1.18
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10 -2 -33 17.78 2.73
-2 -8 -33 18.89 4.10
-8 10 -33 13.83 2.61
10 -2 -33 17.36 2.57
10 -2 -33 14.92 2.38
10 -2 -30 158.73 7.68
-2 -8 -30 154.85 9.41
10 -2 -30 144.16 7.09
10 -2 -30 150.20 6.88
-8 10 -30 144.04 7.17
-8 10 -30 139.18 7.73
10 -2 -30 155.27 7.21
10 -2 -27 29.24 3.18
-2 -8 -27 31.32 4.37
10 -2 -27 29.63 2.95
10 -2 -27 31.64 3.15
-8 10 -27 23.07 3.08
10 -2 -27 23.94 2.78
-8 10 -27 22.60 2.79
10 -2 -24 141.97 6.51
-8 10 -24 148.01 6.80
-2 -8 -24 151.11 8.26
10 -2 -24 146.29 7.01
10 -2 -24 152.06 6.78
-8 10 -24 133.36 7.09
10 -2 -21 158.56 6.68
10 -2 -21 166.00 7.26
-2 -8 -21 162.17 8.29
10 -2 -21 168.25 7.02
-8 10 -21 145.01 7.28
-8 10 -21 161.44 6.95
10 -2 -18 233.59 8.03
-8 10 -18 226.47 9.00
10 -2 -18 235.54 8.40
10 -2 -18 233.16 8.69
-2 -8 -18 238.71 9.79
-8 10 -15 17.31 2.23
10 -2 -15 16.28 2.20
-8 10 -15 17.42 2.42
10 -2 -15 16.62 2.14
-2 -8 -15 18.52 2.69
-8 10 -12 1323.87 26.68
-8 10 -12 1308.57 27.41
-2 -8 -12 1285.83 29.05
10 -2 -12 1346.11 27.75
10 -2 -12 1295.06 27.33
-8 10 -12 1323.85 27.69
-8 10 -12 1390.38 29.08
-8 10 -9 123.90 5.43
-8 10 -9 122.49 5.64
10 -2 -9 130.39 5.88
-8 10 -9 135.84 6.51
-8 10 -9 125.34 5.77
-8 10 -6 153.72 6.33
10 -2 -6 163.85 6.67
-8 10 -6 155.31 6.24
-8 10 -6 161.88 7.41
-8 10 -6 169.56 6.51
-8 10 -3 7.53 1.48
10 -2 -3 10.13 1.69
-8 10 -3 9.62 1.53
-8 10 -3 9.37 1.89
-8 10 -3 11.56 1.68
-8 10 0 403.91 11.34
-8 10 0 412.61 11.35
-8 10 0 397.93 12.54
-8 10 0 393.70 10.96
10 -2 0 394.29 11.47
-8 10 3 0.36 0.71
-8 10 3 1.59 1.00
-8 10 3 0.53 1.06
-8 10 6 1295.39 26.17
-8 10 6 1292.00 26.89
-8 10 6 1268.70 28.42
-8 10 9 100.24 4.80
-8 10 9 92.97 5.75
-8 10 9 100.61 5.25
-8 10 12 609.36 17.18
-8 10 12 620.35 16.25
-8 10 12 618.49 15.87
-8 10 15 41.29 3.37
-8 10 15 35.31 3.70
-8 10 15 43.97 3.66
-8 10 15 45.98 3.66
-8 10 15 44.05 3.20
-8 10 18 37.24 3.91
-8 10 18 40.39 3.66
-8 10 18 45.83 3.69
-8 10 18 47.63 3.34
-8 10 21 89.31 6.23
-8 10 21 115.46 6.28
-8 10 21 96.87 5.60
-8 10 21 116.27 5.43
-8 10 24 597.58 18.14
-8 10 24 619.85 17.07
-8 10 27 -0.77 1.58
-8 10 27 3.07 1.58
-8 10 27 0.27 1.19
-8 10 30 87.34 6.61
-8 10 30 80.41 5.62
-8 10 30 66.91 5.03
-8 10 33 30.16 4.24
-8 10 33 28.97 3.56
-8 10 33 30.57 3.50
-8 10 36 40.75 4.84
-8 10 36 35.36 4.06
-8 10 39 6.19 2.41
-8 10 39 1.86 1.63
-8 10 42 26.96 4.36
-8 10 42 22.56 3.54
-8 10 45 9.88 2.99
-8 10 45 8.11 2.44
10 -1 -43 9.16 2.27
-9 10 -43 6.60 2.24
-9 10 -43 7.81 2.35
-1 -9 -43 8.75 3.72
10 -1 -40 117.84 7.24
-9 10 -40 113.46 7.11
-9 10 -40 101.03 7.02
10 -1 -37 32.76 3.77
-1 -9 -37 42.40 5.95
-9 10 -37 30.65 3.79
-9 10 -37 27.97 3.71
-1 -9 -34 81.08 7.29
10 -1 -34 82.48 5.72
10 -1 -34 78.54 5.11
-9 10 -34 72.68 5.33
10 -1 -34 76.07 5.19
-9 10 -34 66.50 5.45
10 -1 -31 -0.31 1.26
-1 -9 -31 -2.20 3.26
10 -1 -31 -0.52 1.17
10 -1 -31 0.26 1.16
-9 10 -31 1.17 1.38
-9 10 -31 0.33 1.32
10 -1 -28 454.32 14.06
-1 -9 -28 441.47 15.89
10 -1 -28 429.08 13.04
-9 10 -28 411.78 13.29
10 -1 -28 453.39 13.19
-9 10 -28 412.66 14.04
10 -1 -25 0.55 1.10
-1 -9 -25 1.12 2.18
10 -1 -25 1.94 1.25
-9 10 -25 2.68 1.37
-9 10 -25 2.09 1.34
10 -1 -25 0.47 1.05
-9 10 -22 337.36 11.12
10 -1 -22 338.11 10.68
10 -1 -22 332.56 11.32
-1 -9 -22 365.28 13.05
10 -1 -19 34.49 3.03
-9 10 -19 31.83 3.31
10 -1 -19 31.74 3.17
-1 -9 -19 32.52 3.69
-9 10 -16 604.49 15.35
-9 10 -16 608.60 15.62
-1 -9 -16 633.56 17.48
10 -1 -16 628.55 16.20
-9 10 -16 581.77 16.46
10 -1 -16 603.15 15.41
-1 -9 -13 17.33 2.63
-9 10 -13 16.51 2.18
10 -1 -13 13.81 2.07
-9 10 -13 14.65 2.22
-9 10 -13 19.75 2.30
-9 10 -13 18.93 2.59
10 -1 -13 18.10 2.18
-9 10 -10 668.97 16.51
10 -1 -10 686.42 16.57
-9 10 -10 684.18 17.84
-9 10 -10 678.49 17.06
-9 10 -10 700.48 16.19
-9 10 -7 91.41 4.64
-9 10 -7 91.48 4.82
10 -1 -7 96.78 5.03
-9 10 -7 88.11 5.44
-9 10 -7 97.11 4.63
-9 10 -7 101.10 5.16
-9 10 -4 112.74 5.21
-9 10 -4 123.08 5.59
10 -1 -4 111.28 5.41
-9 10 -4 114.63 6.10
-9 10 -4 100.22 5.15
10 -1 -1 13.71 1.94
-9 10 -1 11.51 2.04
-9 10 -1 13.37 1.83
-9 10 -1 11.54 1.75
-9 10 2 137.04 6.96
-9 10 2 156.49 6.34
-9 10 2 144.98 6.24
-9 10 5 45.78 3.11
-9 10 5 47.92 4.04
-9 10 5 47.84 3.36
-9 10 5 45.01 3.45
-9 10 8 196.22 6.91
-9 10 8 193.42 8.52
-9 10 8 198.53 7.34
-9 10 8 192.09 7.63
-9 10 11 1.75 0.87
-9 10 11 1.61 1.16
-9 10 11 1.80 1.31
-9 10 11 1.61 0.86
-9 10 14 77.48 4.82
-9 10 14 77.27 5.43
-9 10 14 71.73 4.66
-9 10 14 69.21 4.06
-9 10 17 18.93 2.90
-9 10 17 15.66 2.39
-9 10 17 20.45 2.62
-9 10 20 334.83 12.63
-9 10 20 324.30 11.23
-9 10 20 337.11 11.41
-9 10 23 29.20 3.79
-9 10 23 35.65 3.60
-9 10 23 36.20 3.62
-9 10 26 122.53 7.65
-9 10 26 120.16 6.71
-9 10 26 111.55 6.49
-9 10 29 -0.41 1.41
-9 10 29 0.30 1.32
-9 10 29 0.95 1.26
-9 10 32 126.36 7.23
-9 10 32 134.35 7.48
-9 10 35 8.28 2.69
-9 10 35 9.74 2.39
-9 10 35 10.71 2.40
-9 10 38 132.45 8.97
-9 10 38 113.30 7.25
-9 10 41 1.01 1.88
-9 10 41 -1.13 1.69
-9 10 44 108.81 8.64
-9 10 44 122.34 7.80
0 -10 -44 113.06 8.86
10 0 -44 103.39 6.98
-10 10 -44 103.33 7.19
0 -10 -41 -2.55 3.28
-10 10 -41 0.36 1.68
10 0 -41 1.09 1.50
10 0 -38 20.76 2.86
0 -10 -38 18.89 4.62
-10 10 -38 13.52 2.71
10 0 -38 16.11 2.83
10 0 -35 15.51 2.46
0 -10 -35 13.38 4.13
-10 10 -35 12.51 2.66
10 0 -35 10.72 2.27
0 -10 -32 97.29 7.86
10 0 -32 91.90 6.02
10 0 -32 96.07 5.84
-10 10 -32 92.86 6.08
-10 10 -32 82.63 5.94
10 0 -29 -0.31 1.14
10 0 -29 -0.54 1.08
0 -10 -29 0.42 2.83
-10 10 -29 1.49 1.37
-10 10 -29 -0.32 1.22
0 -10 -26 152.16 8.76
10 0 -26 150.06 7.47
10 0 -26 137.20 6.84
-10 10 -26 133.85 7.26
-10 10 -26 140.31 7.18
0 -10 -23 6.54 2.68
-10 10 -23 4.28 1.46
10 0 -23 5.89 1.76
-10 10 -23 4.31 1.54
10 0 -23 5.47 1.39
-10 10 -20 74.65 5.17
10 0 -20 87.57 4.82
10 0 -20 81.19 5.24
0 -10 -20 83.49 6.00
-10 10 -17 48.60 3.79
-10 10 -17 46.71 3.55
0 -10 -17 41.65 4.08
10 0 -17 44.03 3.75
-10 10 -17 36.29 3.57
10 0 -17 43.81 3.34
10 0 -14 7.75 1.70
-10 10 -14 9.30 1.72
0 -10 -14 15.17 2.57
-10 10 -14 9.49 1.80
10 0 -14 10.30 1.71
-10 10 -14 11.15 2.08
-10 10 -14 15.07 2.35
0 -10 -11 3.68 1.55
10 0 -11 3.21 1.15
-10 10 -11 5.50 1.41
-10 10 -11 3.97 1.43
-10 10 -11 1.04 1.03
-10 10 -8 498.25 13.24
10 0 -8 477.72 12.98
-10 10 -8 464.19 14.18
-10 10 -8 493.58 13.04
-10 10 -8 473.35 13.60
-10 10 -5 66.08 3.98
-10 10 -5 67.55 4.15
10 0 -5 61.59 4.00
-10 10 -5 60.34 4.46
-10 10 -5 70.97 4.09
-10 10 -5 66.77 4.32
10 0 -2 59.25 3.91
-10 10 -2 55.20 3.87
-10 10 -2 58.86 4.41
-10 10 -2 66.40 4.04
10 0 1 -0.21 0.79
-10 10 1 -0.28 0.99
-10 10 1 0.44 0.84
-10 10 1 1.46 0.98
-10 10 4 246.96 8.44
-10 10 4 250.17 9.78
-10 10 4 244.72 8.64
-10 10 4 259.67 8.92
-10 10 7 31.29 2.76
-10 10 7 29.71 3.32
-10 10 7 36.92 3.10
-10 10 7 27.44 2.84
-10 10 10 249.59 8.54
-10 10 10 251.31 10.08
-10 10 10 234.29 8.50
-10 10 10 243.14 9.04
-10 10 13 2.26 1.37
-10 10 13 0.25 1.23
-10 10 13 1.02 0.92
-10 10 16 567.90 15.69
-10 10 16 545.47 16.78
-10 10 16 543.12 15.20
-10 10 16 524.79 14.26
-10 10 19 30.77 3.39
-10 10 19 30.08 3.79
-10 10 19 30.29 3.19
-10 10 19 27.40 2.81
-10 10 22 277.63 10.32
-10 10 22 253.92 10.13
-10 10 22 256.46 11.29
-10 10 25 -0.30 1.14
-10 10 25 -0.30 1.47
-10 10 25 0.80 1.36
-10 10 28 252.87 10.24
-10 10 28 265.75 10.72
-10 10 28 264.31 12.01
-10 10 31 2.26 1.60
-10 10 31 3.98 1.99
-10 10 31 3.65 1.71
-10 10 34 179.44 10.38
-10 10 34 158.38 8.52
-10 10 37 4.87 2.41
-10 10 37 7.81 2.40
-10 10 40 168.23 10.57
-10 10 43 8.50 2.85
10 1 -42 8.48 2.10
10 1 -42 5.88 2.04
-11 10 -42 2.28 1.84
1 -11 -42 7.10 3.47
10 1 -39 2.11 1.49
10 1 -39 3.94 1.85
-11 10 -39 5.12 2.14
1 -11 -39 3.00 3.65
10 1 -36 42.51 4.01
10 1 -36 36.77 4.10
-11 10 -36 37.60 4.27
1 -11 -36 44.73 5.97
10 1 -33 19.85 2.81
10 1 -33 19.77 3.03
-11 10 -33 17.46 2.95
1 -11 -33 22.00 4.59
10 1 -30 52.94 4.35
-11 10 -30 53.48 4.88
10 1 -30 62.86 5.00
1 -11 -30 54.20 5.99
10 1 -27 2.50 1.37
10 1 -27 2.79 1.57
-11 10 -27 1.52 1.33
1 -11 -27 1.23 2.35
1 -11 -24 159.07 8.86
10 1 -24 151.37 7.72
10 1 -24 165.23 7.58
10 1 -21 27.58 3.21
1 -11 -21 33.57 4.07
-11 10 -18 101.52 5.86
1 -11 -18 113.02 6.82
10 1 -18 98.77 5.78
-11 10 -15 8.35 1.70
-11 10 -15 10.29 1.96
-11 10 -15 10.78 2.12
1 -11 -15 8.28 2.13
-11 10 -12 474.47 13.60
-11 10 -12 462.58 14.09
1 -11 -12 484.49 14.74
-11 10 -12 503.74 13.43
-11 10 -9 71.48 4.81
-11 10 -9 80.37 4.81
1 -11 -9 68.74 4.95
-11 10 -9 77.35 4.54
-11 10 -6 664.18 16.18
-11 10 -6 631.51 16.03
-11 10 -6 598.91 16.34
-11 10 -6 618.43 17.10
-11 10 -3 -0.62 1.00
-11 10 -3 0.28 1.03
-11 10 -3 1.21 1.03
10 1 0 454.64 12.77
-11 10 0 469.00 13.02
-11 10 0 468.82 14.22
-11 10 0 461.00 13.34
-11 10 3 14.75 2.15
10 1 3 12.73 1.93
-11 10 3 14.85 2.43
-11 10 3 13.97 2.13
-11 10 3 15.14 2.20
-11 10 6 238.13 8.82
-11 10 6 234.89 9.89
-11 10 6 257.12 9.12
-11 10 6 266.70 9.40
-11 10 9 40.47 3.39
-11 10 9 45.47 4.20
-11 10 9 49.18 3.78
-11 10 9 42.63 3.73
-11 10 12 600.19 15.86
-11 10 12 624.49 18.06
-11 10 12 607.18 16.07
-11 10 12 608.85 16.81
-11 10 15 20.64 2.85
-11 10 15 22.55 2.63
-11 10 15 15.61 2.74
-11 10 18 177.19 8.26
-11 10 18 169.05 7.50
-11 10 18 188.52 9.29
-11 10 21 104.15 6.42
-11 10 21 97.82 5.71
-11 10 21 108.01 7.14
-11 10 24 164.06 9.16
-11 10 24 168.20 8.48
-11 10 27 33.90 4.22
-11 10 27 25.31 3.49
-11 10 30 34.70 4.44
-11 10 30 36.28 4.24
-11 10 33 22.03 3.85
-11 10 33 18.70 3.35
-11 10 36 118.61 8.61
-11 10 36 121.29 7.82
-11 10 39 1.02 1.90
-11 10 39 0.39 1.92
-11 10 42 4.24 2.38
10 2 -40 108.14 6.58
10 2 -40 111.08 7.12
2 -12 -40 120.49 9.01
-12 10 -40 93.15 6.96
10 2 -37 9.55 2.21
-12 10 -37 9.99 2.65
10 2 -37 8.55 2.24
2 -12 -37 10.70 4.11
10 2 -34 160.20 8.01
10 2 -34 167.74 8.60
2 -12 -34 157.78 10.18
-12 10 -34 157.64 8.55
10 2 -31 -0.60 1.31
2 -12 -31 3.61 3.35
10 2 -31 1.35 1.47
10 2 -28 123.51 6.80
10 2 -28 125.15 7.17
2 -12 -28 128.03 8.54
10 2 -25 4.24 1.55
2 -12 -25 9.01 3.02
10 2 -25 7.57 1.98
2 -12 -22 48.69 4.98
10 2 -22 49.42 4.34
-12 10 -19 19.67 2.88
2 -12 -19 19.05 3.15
10 2 -19 17.40 2.82
2 -12 -16 392.47 13.43
-12 10 -16 386.61 13.03
-12 10 -16 380.20 12.61
10 2 -16 377.84 13.29
2 -12 -13 3.90 1.61
-12 10 -13 4.15 1.53
-12 10 -13 5.02 1.46
-12 10 -13 3.76 1.44
-12 10 -10 199.18 8.67
-12 10 -10 204.06 8.41
2 -12 -10 192.97 8.65
-12 10 -10 215.14 8.00
-12 10 -7 43.68 3.70
-12 10 -7 44.36 3.85
-12 10 -7 42.49 3.47
-12 10 -4 222.56 8.97
-12 10 -4 232.75 8.61
-12 10 -1 7.65 1.80
-12 10 -1 6.74 1.65
-12 10 2 240.38 9.75
-12 10 2 231.00 9.00
-12 10 2 254.22 9.14
-12 10 5 27.25 2.98
-12 10 5 27.27 3.22
-12 10 5 25.88 2.88
-12 10 5 24.89 2.91
-12 10 8 212.36 8.63
-12 10 8 222.25 9.62
-12 10 8 227.59 8.88
-12 10 8 231.81 9.19
-12 10 11 2.55 1.26
-12 10 11 4.02 1.73
-12 10 11 1.83 1.08
-12 10 11 2.23 1.55
-12 10 14 7.68 1.73
-12 10 14 9.60 1.93
-12 10 14 12.55 2.50
-12 10 14 9.86 2.30
10 2 14 9.77 2.16
-12 10 14 6.14 1.98
-12 10 17 11.74 2.15
-12 10 17 13.09 2.74
-12 10 17 7.42 2.17
-12 10 17 8.65 1.83
-12 10 17 7.07 2.20
-12 10 20 44.05 4.39
-12 10 20 54.97 4.32
-12 10 20 52.39 4.69
-12 10 20 47.92 4.84
-12 10 23 2.72 1.86
-12 10 23 3.48 1.50
-12 10 23 6.75 2.48
-12 10 23 4.09 1.89
-12 10 26 5.71 2.33
-12 10 26 9.42 2.58
-12 10 29 2.99 2.08
-12 10 29 1.79 1.79
-12 10 32 135.50 8.35
-12 10 32 141.99 9.30
-12 10 35 9.27 2.73
-12 10 35 14.26 3.29
-12 10 38 31.29 4.42
-12 10 38 37.28 5.05
-12 10 41 -0.83 2.19
10 3 -38 41.00 4.37
10 3 -35 8.48 2.19
10 3 -35 6.24 2.01
10 3 -32 133.97 7.66
10 3 -32 127.79 7.12
10 3 -29 0.34 1.26
10 3 -29 -0.60 1.17
10 3 -26 11.51 2.38
10 3 -26 12.39 2.28
10 3 -23 10.31 2.16
10 3 -20 109.67 6.96
-13 10 -20 105.30 6.69
-13 10 -17 0.63 1.53
10 3 -17 3.18 1.71
-13 10 -17 2.02 1.30
10 3 -14 32.87 3.88
-13 10 -14 40.17 4.05
-13 10 -14 44.49 4.08
-13 10 -11 -0.29 1.08
-13 10 -11 0.31 1.11
10 3 -11 1.38 1.33
-13 10 -8 73.38 4.97
-13 10 -8 69.64 4.98
-13 10 -5 41.26 3.77
-13 10 -5 35.58 3.59
10 3 -5 28.52 3.60
-13 10 -2 97.17 5.89
10 3 -2 90.60 6.16
-13 10 1 4.99 1.54
10 3 1 4.04 1.70
-13 10 4 246.75 9.50
10 3 4 222.70 10.01
-13 10 4 249.19 9.50
-13 10 7 62.12 4.69
10 3 7 53.39 4.72
-13 10 7 65.58 4.73
-13 10 7 64.32 4.75
-13 10 10 113.06 6.25
-13 10 10 107.33 6.24
-13 10 10 106.71 6.73
10 3 10 99.31 6.46
-13 10 10 110.66 6.45
-13 10 13 5.41 1.63
-13 10 13 5.16 1.70
-13 10 13 2.99 1.84
-13 10 13 2.84 1.51
10 3 13 3.61 1.63
-13 10 13 3.38 1.76
-13 10 16 312.98 11.41
-13 10 16 323.23 11.57
-13 10 16 313.63 12.54
-13 10 16 306.69 11.23
-13 10 16 303.45 11.89
-13 10 19 9.28 2.12
-13 10 19 10.21 2.65
-13 10 19 7.96 2.00
-13 10 19 12.92 2.77
-13 10 22 152.84 7.82
-13 10 22 179.73 8.69
-13 10 22 164.97 9.23
-13 10 25 4.13 2.19
-13 10 25 5.82 2.00
-13 10 25 4.16 2.14
-13 10 25 6.47 2.35
-13 10 28 177.87 9.67
-13 10 28 207.51 9.55
-13 10 28 211.89 11.18
-13 10 31 0.41 2.03
-13 10 31 -0.35 1.19
-13 10 31 0.94 1.68
-13 10 34 70.83 6.76
-13 10 34 74.59 6.48
-13 10 37 8.59 2.86
-13 10 37 10.88 3.18
10 4 -33 15.61 2.67
10 4 -33 16.51 2.93
10 4 -30 72.15 5.34
10 4 -27 6.40 1.91
10 4 -24 87.08 5.72
10 4 -21 22.01 3.43
-14 10 -21 24.46 3.14
-14 10 -21 25.54 3.65
10 4 -21 26.89 3.18
-14 10 -18 82.46 6.02
10 4 -18 97.07 6.77
-14 10 -18 91.86 5.72
-14 10 -15 2.33 1.49
10 4 -15 2.69 1.68
-14 10 -15 3.83 1.76
10 4 -12 164.45 8.94
-14 10 -12 171.74 8.61
-14 10 -12 174.71 8.46
-14 10 -9 14.77 2.54
-14 10 -9 9.48 2.22
10 4 -9 9.45 2.38
-14 10 -6 174.27 8.34
-14 10 -6 185.63 8.68
10 4 -6 177.86 9.21
-14 10 -3 0.92 1.14
10 4 -3 2.62 1.63
-14 10 0 257.34 10.11
10 4 0 229.03 10.65
-14 10 3 2.37 1.33
10 4 3 1.85 1.53
-14 10 6 179.74 8.27
-14 10 6 183.21 8.69
-14 10 6 167.63 7.60
-14 10 6 178.57 8.27
10 4 6 161.58 8.84
-14 10 9 21.70 3.03
-14 10 9 24.69 3.03
10 4 9 24.20 3.54
-14 10 9 18.85 2.98
-14 10 12 411.90 13.64
-14 10 12 394.09 13.11
10 4 12 374.99 14.06
-14 10 12 368.59 13.31
-14 10 15 1.91 1.51
-14 10 15 3.68 1.68
-14 10 15 3.37 2.09
-14 10 18 107.19 6.68
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16 -6 -5 9.36 2.24
-10 16 -5 12.88 2.52
16 -6 -2 26.41 3.46
-10 16 -2 26.37 3.31
16 -6 1 0.34 1.37
-10 16 1 1.23 1.18
-10 16 1 1.53 1.22
16 -6 4 114.79 7.12
-10 16 4 133.57 7.12
-10 16 4 131.24 8.14
-10 16 4 126.69 7.07
16 -6 7 17.47 2.90
-10 16 7 16.28 2.55
-10 16 7 11.15 2.60
-10 16 7 13.97 2.48
16 -6 10 39.70 4.41
-10 16 10 42.11 4.01
-10 16 10 54.34 5.30
-10 16 10 56.33 4.75
16 -6 13 -0.37 1.39
-10 16 13 0.43 1.60
-10 16 13 0.33 1.31
-10 16 13 -0.30 1.12
-10 16 16 234.52 11.51
-10 16 16 209.94 9.69
-10 16 16 225.68 9.59
-10 16 19 7.27 2.39
-10 16 19 12.11 2.62
-10 16 22 138.74 8.91
-10 16 22 128.37 7.42
-10 16 25 0.48 1.39
-10 16 25 -1.35 1.75
-5 -11 -24 100.40 8.00
16 -5 -24 94.25 6.34
-5 -11 -21 11.93 3.38
16 -5 -21 11.22 2.48
-5 -11 -18 66.54 6.33
16 -5 -18 56.06 4.83
-5 -11 -15 2.21 1.82
16 -5 -15 1.66 1.53
-5 -11 -12 187.35 10.12
16 -5 -12 183.80 8.92
16 -5 -9 17.02 2.85
-5 -11 -9 21.25 3.65
16 -5 -6 137.54 7.67
-11 16 -6 145.87 7.70
-5 -11 -6 138.49 8.64
16 -5 -3 0.68 1.36
-11 16 -3 -0.63 1.42
-11 16 -3 0.60 1.19
-11 16 0 161.03 8.03
-11 16 0 154.96 7.76
16 -5 3 3.16 1.77
-11 16 3 4.05 1.61
-11 16 3 3.33 1.87
-11 16 3 2.18 1.48
16 -5 6 40.64 4.29
-11 16 6 37.58 3.87
-11 16 6 46.10 4.88
-11 16 6 42.92 4.15
16 -5 9 25.64 3.48
-11 16 9 25.61 3.19
-11 16 9 20.55 3.44
-11 16 9 21.99 3.12
16 -5 12 142.34 8.36
-11 16 12 151.30 7.90
-11 16 12 169.06 9.56
-11 16 12 154.25 8.11
16 -5 15 5.00 2.10
-11 16 15 4.06 2.03
-11 16 15 7.15 2.14
-11 16 15 3.52 1.75
-11 16 18 78.82 6.73
-11 16 18 81.64 5.74
-11 16 21 24.87 4.03
-11 16 21 23.79 3.37
-11 16 21 27.96 3.56
-11 16 24 63.21 6.13
-11 16 24 53.40 4.93
-4 -12 -22 68.83 6.64
16 -4 -22 64.50 5.19
-4 -12 -19 11.31 3.19
16 -4 -19 6.78 2.05
-4 -12 -16 130.93 8.69
16 -4 -16 120.77 7.08
16 -4 -13 1.98 1.48
-4 -12 -13 3.52 2.22
16 -4 -10 107.74 6.80
-12 16 -10 110.77 6.77
-4 -12 -10 108.77 7.70
16 -4 -7 9.34 2.31
-12 16 -7 8.71 2.19
-4 -12 -7 7.20 2.44
16 -4 -4 64.03 5.20
-12 16 -4 60.61 4.97
-12 16 -4 59.84 4.69
16 -4 -1 0.34 1.23
-12 16 -1 0.32 1.14
-12 16 -1 0.91 1.17
16 -4 2 18.84 3.04
-12 16 2 14.30 2.57
-12 16 2 16.83 3.14
-12 16 2 18.81 2.81
16 -4 5 5.00 1.88
-12 16 5 5.10 1.83
-12 16 5 5.94 2.23
-12 16 5 3.88 1.76
-12 16 8 62.59 5.00
-12 16 8 68.18 6.00
-12 16 8 61.30 5.04
16 -4 11 -0.75 1.64
-12 16 11 -0.33 1.31
-12 16 11 0.89 1.52
-12 16 11 0.34 1.45
16 -4 14 10.03 2.43
-12 16 14 10.43 2.31
-12 16 14 11.86 2.52
-12 16 14 9.15 2.72
-12 16 17 3.46 1.75
-12 16 17 -0.71 1.52
-12 16 17 1.88 1.82
-12 16 20 42.83 4.53
-12 16 20 45.77 4.59
-12 16 20 42.22 5.10
-12 16 23 1.46 1.60
-12 16 23 0.50 1.70
-3 -13 -20 42.84 5.22
-3 -13 -17 0.92 2.07
-3 -13 -14 22.62 3.79
16 -3 -11 0.96 1.15
-13 16 -11 0.98 1.43
-3 -13 -11 -0.87 2.06
16 -3 -8 72.36 5.55
-13 16 -8 88.15 5.97
-3 -13 -8 80.80 6.60
16 -3 -5 7.66 2.12
-13 16 -5 6.82 2.01
-3 -13 -5 8.46 2.51
16 -3 -2 37.76 4.11
-13 16 -2 43.74 4.20
16 -3 1 0.69 1.28
-13 16 1 1.94 1.46
-13 16 1 1.69 1.45
-13 16 1 0.31 1.37
16 -3 4 107.59 6.98
-13 16 4 115.19 6.90
-13 16 4 128.26 8.21
-13 16 4 127.22 7.19
16 -3 7 16.21 2.94
-13 16 7 24.86 3.33
-13 16 7 19.62 3.41
-13 16 7 22.14 3.21
16 -3 10 19.32 3.23
-13 16 10 22.78 3.17
-13 16 10 21.06 3.63
-13 16 10 25.65 3.43
16 -3 13 0.77 1.58
-13 16 13 0.35 1.49
-13 16 13 0.46 1.51
-13 16 13 -0.36 1.47
-13 16 16 116.46 8.19
-13 16 16 120.19 7.35
-13 16 16 105.39 7.05
-13 16 19 5.86 2.31
-13 16 19 6.65 2.16
-13 16 19 5.20 2.17
-2 -14 -15 -0.90 1.79
-14 16 -12 87.93 6.00
-2 -14 -12 73.53 6.40
-14 16 -9 2.93 1.61
-14 16 -9 3.57 1.80
-2 -14 -9 3.44 2.08
-14 16 -6 91.79 6.11
-2 -14 -6 90.71 7.07
-14 16 -6 100.70 6.69
-14 16 -3 1.31 1.47
-14 16 -3 0.34 1.33
-14 16 0 202.50 9.35
-14 16 0 206.96 9.64
-14 16 3 2.00 1.46
-14 16 3 2.98 1.91
-14 16 3 2.97 1.60
-14 16 3 1.94 1.49
-14 16 6 123.82 7.24
-14 16 6 114.24 7.85
-14 16 6 123.44 7.12
-14 16 6 112.46 6.96
-14 16 9 6.96 2.09
-14 16 9 7.58 2.43
-14 16 9 4.89 1.75
-14 16 9 5.97 2.08
-14 16 12 99.29 6.66
-14 16 12 92.96 7.30
-14 16 12 88.09 6.00
-14 16 12 89.39 6.36
-14 16 15 0.48 1.47
-14 16 15 0.37 1.49
-14 16 15 3.36 1.72
-15 16 -10 19.37 2.92
-15 16 -10 16.66 3.09
-1 -15 -10 24.72 3.94
-15 16 -7 13.35 2.48
-15 16 -7 13.03 2.80
-1 -15 -7 16.40 3.22
-15 16 -4 103.19 7.02
-1 -15 -4 92.84 7.07
-15 16 -4 107.49 6.61
-15 16 -1 -0.36 1.43
-15 16 -1 0.99 1.36
-15 16 2 57.68 4.94
-15 16 2 55.99 5.44
-15 16 2 54.55 4.95
-15 16 5 6.17 2.00
-15 16 5 7.71 2.34
-15 16 5 9.36 2.26
-15 16 5 7.09 2.06
-15 16 8 52.32 4.80
-15 16 8 49.57 5.25
-15 16 8 40.53 4.35
-15 16 8 49.11 4.60
-15 16 11 0.45 1.48
-15 16 11 0.69 1.32
-15 16 11 -1.10 1.56
17 -14 -2 38.79 4.09
17 -14 1 1.29 1.33
17 -14 1 1.64 1.22
17 -14 4 48.07 4.42
17 -14 4 52.59 4.60
17 -14 7 4.57 1.68
17 -13 -12 83.09 5.95
17 -13 -9 4.68 1.83
17 -13 -6 145.51 7.82
17 -13 -3 0.65 1.26
17 -13 0 89.73 6.06
17 -13 0 94.43 6.16
17 -13 3 0.32 1.19
17 -13 3 -0.32 1.20
17 -13 6 82.36 5.74
-13 -4 9 6.78 2.46
17 -13 9 11.19 2.29
17 -13 12 114.81 6.86
-13 -4 12 122.70 7.82
-4 17 12 134.81 8.51
17 -12 -16 44.61 4.46
17 -12 -16 43.20 4.09
17 -12 -13 1.03 1.38
17 -12 -13 0.30 1.21
17 -12 -10 24.46 3.33
17 -12 -10 36.60 3.76
17 -12 -7 11.48 2.44
17 -12 -7 8.83 2.07
17 -12 -4 85.06 5.86
17 -12 -4 85.62 5.79
17 -12 -1 3.54 1.69
17 -12 2 16.61 2.67
17 -12 2 16.05 2.67
17 -12 5 6.56 1.96
-12 -5 8 54.96 5.24
17 -12 8 57.28 4.81
-12 -5 11 0.75 1.76
-12 -5 14 31.15 4.09
-5 17 14 34.87 4.36
17 -11 -17 0.31 1.21
17 -11 -17 2.52 1.53
17 -11 -14 0.94 1.21
17 -11 -14 1.73 1.38
17 -11 -11 -0.32 1.13
17 -11 -11 0.33 1.29
17 -11 -8 11.72 2.39
17 -11 -8 14.37 2.57
17 -11 -5 4.79 1.74
17 -11 -5 5.81 1.82
17 -11 -2 52.76 4.66
17 -11 -2 50.81 4.52
17 -11 1 0.97 1.46
17 -11 1 1.26 1.30
17 -11 4 83.37 5.85
17 -11 7 14.65 2.62
-11 -6 10 32.31 3.99
17 -11 10 35.84 4.09
-11 -6 13 -0.37 1.52
17 -11 13 -0.34 1.50
-11 -6 16 142.17 8.30
17 -11 16 120.63 7.42
-6 17 16 148.64 8.87
-11 -6 19 5.67 2.40
17 -11 19 3.20 1.72
17 -10 -18 47.65 4.75
17 -10 -18 50.35 4.50
17 -10 -15 1.29 1.29
17 -10 -15 0.35 1.34
17 -10 -12 105.26 6.67
17 -10 -12 97.91 6.33
17 -10 -9 12.67 2.49
17 -10 -9 15.50 2.61
17 -10 -6 53.46 4.69
17 -10 -6 43.24 4.15
17 -10 -3 -1.98 1.48
17 -10 -3 -0.63 1.44
17 -10 0 105.19 6.67
17 -10 0 104.27 6.46
17 -10 3 0.67 1.25
17 -10 6 86.95 6.16
17 -10 9 12.88 2.64
-10 -7 9 6.21 2.25
17 -10 12 110.19 7.06
-10 -7 12 116.26 7.25
17 -10 15 4.69 2.04
-10 -7 15 0.71 1.83
-10 -7 18 88.58 6.50
17 -10 18 77.71 6.06
17 -9 -19 4.94 1.80
17 -9 -16 132.82 7.53
17 -9 -16 102.74 6.57
17 -9 -13 1.98 1.45
17 -9 -13 3.31 1.74
17 -9 -10 81.87 5.77
17 -9 -10 91.82 6.13
17 -9 -7 3.42 1.61
17 -9 -7 9.71 2.21
17 -9 -4 71.50 5.31
17 -9 -4 83.89 5.94
17 -9 -1 0.60 1.12
17 -9 -1 0.68 1.41
17 -9 2 10.50 2.26
17 -9 2 15.84 2.80
-8 17 5 16.31 2.64
17 -9 5 11.90 2.51
17 -9 8 27.39 3.60
17 -9 11 0.72 1.49
-8 17 11 1.22 1.45
17 -9 14 1.11 1.37
-8 17 14 1.22 1.33
17 -9 17 2.25 1.50
-8 17 20 40.91 4.12
17 -9 20 43.06 4.66
-8 -9 -20 50.78 5.71
17 -8 -20 53.35 4.76
17 -8 -17 3.00 1.58
-8 -9 -17 2.68 2.35
17 -8 -14 5.36 1.89
-8 -9 -14 1.73 2.00
17 -8 -11 1.34 1.15
-8 -9 -11 1.68 2.03
17 -8 -8 94.60 6.38
-8 -9 -8 92.87 7.06
17 -8 -5 4.78 1.73
-8 -9 -5 8.19 2.50
17 -8 -2 24.89 3.40
-9 17 1 1.25 1.20
17 -8 1 1.75 1.40
-9 17 4 41.36 3.96
17 -8 4 30.96 3.87
17 -8 7 15.90 2.90
-9 17 7 17.52 3.14
-9 17 7 13.32 2.53
17 -8 10 58.20 5.24
-9 17 10 70.74 5.38
-9 17 10 75.52 6.25
17 -8 13 3.77 1.90
-9 17 13 2.31 1.52
-9 17 13 -0.42 1.68
17 -8 16 89.47 6.69
-9 17 16 109.30 6.76
-9 17 16 103.91 7.46
17 -8 19 1.95 1.66
-9 17 19 7.83 2.50
-9 17 19 3.62 1.66
-7 -10 -18 77.72 6.90
17 -7 -18 63.72 5.23
-7 -10 -15 0.89 2.01
17 -7 -15 0.34 1.30
-7 -10 -12 102.57 7.51
17 -7 -12 103.31 6.60
17 -7 -9 9.55 2.26
-7 -10 -9 13.25 3.06
17 -7 -6 103.50 6.69
-7 -10 -6 107.67 7.62
17 -7 -3 -0.69 1.39
-10 17 -3 0.97 1.37
17 -7 0 171.06 8.85
-10 17 0 165.03 8.32
17 -7 3 1.44 1.53
-10 17 3 -0.63 1.42
17 -7 6 78.95 5.98
-10 17 6 82.91 5.76
-10 17 6 72.75 6.20
-10 17 6 91.47 6.08
17 -7 9 7.46 2.34
-10 17 9 4.64 1.72
-10 17 9 8.55 2.53
-10 17 9 3.64 1.71
17 -7 12 83.74 6.48
-10 17 12 103.01 6.33
-10 17 12 106.44 6.69
-10 17 12 108.19 7.57
17 -7 15 1.56 1.66
-10 17 15 2.02 1.59
-10 17 15 0.88 1.64
17 -7 18 34.14 4.34
-10 17 18 39.52 4.74
-10 17 18 46.24 4.43
-6 -11 -16 86.12 7.14
17 -6 -16 84.56 6.00
17 -6 -13 1.03 1.36
-6 -11 -13 0.89 1.78
17 -6 -10 15.70 2.79
-6 -11 -10 25.11 4.00
17 -6 -7 11.04 2.45
-6 -11 -7 16.98 3.37
-11 17 -4 126.30 7.40
-6 -11 -4 144.45 8.89
17 -6 -1 0.71 1.42
-11 17 -1 1.30 1.47
17 -6 2 59.45 5.15
-11 17 2 52.76 4.67
-11 17 2 49.75 4.51
17 -6 5 6.62 2.05
-11 17 5 7.70 1.96
-11 17 5 4.75 2.09
-11 17 5 6.23 2.03
17 -6 8 47.22 4.73
-11 17 8 51.79 4.52
-11 17 8 43.87 4.86
-11 17 8 42.33 4.23
17 -6 11 -0.77 1.48
-11 17 11 1.27 1.54
-11 17 11 1.77 1.94
-11 17 11 1.02 1.60
17 -6 14 9.49 2.49
-11 17 14 12.72 2.42
-11 17 14 9.47 2.68
-11 17 14 12.03 2.49
17 -6 17 6.04 2.16
-11 17 17 4.15 1.74
-11 17 17 3.81 1.75
-11 17 17 2.31 1.72
17 -5 -17 1.68 1.62
17 -5 -14 14.93 2.65
-5 -12 -14 12.38 3.25
17 -5 -11 -0.68 1.49
-5 -12 -11 0.45 1.91
17 -5 -8 41.88 4.29
-5 -12 -8 46.49 5.09
17 -5 -5 5.22 1.94
-12 17 -5 5.00 1.91
-5 -12 -5 8.77 2.64
17 -5 -2 26.87 3.63
-12 17 -2 35.13 3.84
-12 17 -2 41.14 4.00
17 -5 1 -0.36 1.43
-12 17 1 0.33 1.40
-12 17 1 1.28 1.36
17 -5 4 73.48 5.90
-12 17 4 76.92 5.65
-12 17 4 76.89 6.47
-12 17 4 77.32 5.63
17 -5 7 9.76 2.48
-12 17 7 8.22 2.15
-12 17 7 13.19 2.94
-12 17 7 7.07 2.12
17 -5 10 49.23 4.97
-12 17 10 61.26 5.12
-12 17 10 55.15 5.62
-12 17 10 58.48 5.07
17 -5 13 2.37 1.82
-12 17 13 1.32 1.23
-12 17 13 0.46 1.56
-12 17 13 1.05 1.57
17 -5 16 49.40 5.24
-12 17 16 63.82 6.03
-12 17 16 71.35 5.44
-12 17 16 61.62 5.28
-4 -13 -12 99.76 7.57
17 -4 -12 91.45 6.34
17 -4 -9 11.50 2.49
-4 -13 -9 6.68 2.52
17 -4 -6 34.29 3.98
-13 17 -6 38.58 4.08
-4 -13 -6 37.47 4.70
17 -4 -3 0.35 1.35
-13 17 -3 1.34 1.38
17 -4 0 91.81 6.53
-13 17 0 107.37 6.70
-13 17 0 109.54 6.61
17 -4 3 -0.36 1.40
-13 17 3 0.34 1.38
-13 17 3 -0.88 1.64
-13 17 3 -0.33 1.22
17 -4 6 98.36 6.89
-13 17 6 120.52 7.08
-13 17 6 110.45 7.73
-13 17 6 99.76 6.58
17 -4 9 8.36 2.48
-13 17 9 13.91 2.58
-13 17 9 12.60 2.98
-13 17 9 13.89 2.71
17 -4 12 98.99 7.13
-13 17 12 114.20 7.08
-13 17 12 118.55 7.24
-13 17 12 110.78 7.96
-14 17 -7 9.75 2.14
-14 17 -4 60.12 5.01
-3 -14 -4 55.03 5.54
-14 17 -1 -0.34 1.35
-14 17 2 49.03 4.44
-14 17 2 46.58 4.46
-14 17 5 4.11 1.80
-14 17 5 7.09 2.06
-14 17 5 4.43 2.14
17 -3 8 21.61 3.45
18 -12 -3 1.92 1.51
18 -12 0 117.28 6.98
18 -12 3 1.63 1.39
18 -11 -7 7.53 2.06
18 -11 -7 7.23 2.06
18 -11 -4 60.26 5.03
18 -11 -4 74.20 5.47
18 -11 -1 0.67 1.29
18 -11 -1 0.32 1.10
18 -11 2 36.50 3.99
18 -11 2 24.21 3.27
18 -11 5 3.42 1.73
18 -11 5 4.13 1.76
18 -10 -11 2.33 1.54
18 -10 -8 32.17 3.74
18 -10 -8 30.10 3.63
18 -10 -5 9.85 2.23
18 -10 -5 7.80 2.16
18 -10 -2 22.73 3.20
18 -10 -2 31.55 3.70
18 -10 1 -0.31 1.11
18 -10 1 0.35 1.39
18 -10 4 58.37 4.89
18 -10 4 65.55 5.37
18 -10 7 8.19 2.27
18 -9 -6 39.38 4.20
18 -9 -3 1.05 1.30
18 -9 0 71.71 5.68
18 -9 3 -0.36 1.28
18 -9 6 84.86 6.27
18 -9 9 8.13 2.41
-8 -10 -10 31.76 4.38
18 -8 -7 14.25 2.64
-8 -10 -7 12.95 3.09
-8 -10 -4 85.76 6.75
18 -8 -4 83.31 6.16
18 -8 -1 1.07 1.37
-10 18 2 27.73 3.54
18 -8 2 34.10 4.02
-10 18 5 2.54 1.50
18 -8 5 5.89 2.08
-10 18 8 37.11 3.93
18 -8 8 29.64 3.91
18 -7 -5 4.60 1.86
-7 -11 -5 4.42 2.23
18 -7 -2 57.77 5.17
-7 -11 -2 44.23 5.16
18 -7 1 3.30 1.69
-11 18 1 3.96 1.67
18 -7 4 51.58 4.97
-11 18 4 54.71 4.77
-11 18 7 5.53 1.98
0 0 0 0.00 0.00
TITL YLiu_SuperLargeGreenHexagonal in R3
REM R3 (#146 in standard setting)
CELL 0.71073 11.023005 11.023005 34.482590 90.0000 90.0000 120.0000
ZERR 3.00 0.000127 0.000127 0.000393 0.0000 0.0000 0.0000
LATT -3
SYMM -y, x-y, z
SYMM -x+y,-x, z
SFAC H N O Ni La
UNIT 144.00 36.00 180.00 9.00 6.00
REM CrysAlisPro recorded range (K): Min=297.0; max=297.6; aver:297.3
TEMP 24
SIZE 0.11 0.19 0.21
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 24453
_shelx_res_file
;
TITL yliu_superlargegreenhexagonal_a.res in R-3
YLiu_SuperLargeGreenHexagonal.res
created by SHELXL-2018/3 at 11:13:10 on 26-Feb-2024
CELL 0.71073 11.023 11.023 34.4826 90 90 120
ZERR 3 0.0001 0.0001 0.0004 0 0 0
LATT 3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SFAC H La N Ni O
UNIT 144 6 36 9 180
EQIV $1 +Y,1-X+Y,1-Z
EQIV $2 -Y,+X-Y,+Z
EQIV $3 -Y+X,+X,1-Z
EQIV $4 +Y-X,1-X,+Z
L.S. 30
PLAN 5
SIZE 0.11 0.19 0.21
TEMP 24
CONF
HTAB O10 O9_$4
HTAB O10 O5_$3
HTAB O7 O4_$2
HTAB O7 O6_$1
BOND $H
LIST 6
fmap 2
acta
SHEL 99 0.67
OMIT -3 3 6
OMIT -5 5 2
WGHT 0.016100 2.162100
EXTI 0.000153
FVAR 0.13952
LA1 2 0.666667 0.333333 0.584022 10.33333 0.01709 0.01709 =
0.01561 0.00000 0.00000 0.00855
NI1 4 0.333333 0.666667 0.594428 10.33333 0.02300 0.02300 =
0.01838 0.00000 0.00000 0.01150
O1 5 0.821325 0.599769 0.602650 11.00000 0.03870 0.02618 =
0.02808 -0.00219 -0.01040 0.01693
N1 3 0.883162 0.585347 0.631634 11.00000 0.02729 0.02456 =
0.02435 -0.00285 -0.00475 0.01129
NI2 4 0.000000 0.000000 0.500000 10.16667 0.02193 0.02193 =
0.02215 0.00000 0.00000 0.01097
O2 5 0.972640 0.686935 0.649283 11.00000 0.04864 0.03257 =
0.04475 -0.00804 -0.02186 0.00518
N2 3 0.451880 0.086784 0.532863 11.00000 0.02382 0.02185 =
0.02368 -0.00331 -0.00244 0.01140
O3 5 0.847038 0.461417 0.641348 11.00000 0.05020 0.02682 =
0.03073 -0.00156 -0.01338 0.01980
O10 5 0.147303 0.153891 0.534988 11.00000 0.03028 0.03115 =
0.03219 -0.00597 -0.00018 0.00855
AFIX 7
H10A 1 0.107682 0.185298 0.549969 11.00000 -1.50000
H10B 1 0.202599 0.224634 0.521158 11.00000 -1.50000
AFIX 6
O9 5 0.769436 0.830786 0.603066 11.00000 0.05499 0.04933 =
0.03477 0.00134 0.00181 0.03534
H9A 1 0.807994 0.887099 0.621866 11.00000 -1.50000
H9B 1 0.807786 0.780452 0.602857 11.00000 -1.50000
AFIX 0
O4 5 0.510011 0.068739 0.562311 11.00000 0.03677 0.02333 =
0.02576 -0.00177 -0.00864 0.01494
O5 5 0.363414 -0.013453 0.514262 11.00000 0.03701 0.02852 =
0.04200 -0.01134 -0.01744 0.01147
O6 5 0.490516 0.211412 0.523680 11.00000 0.03822 0.02288 =
0.02812 0.00022 -0.00590 0.01579
O7 5 0.189441 0.684103 0.560942 11.00000 0.02617 0.03129 =
0.02795 -0.00058 -0.00520 0.01157
AFIX 7
H7A 1 0.114671 0.604003 0.559052 11.00000 -1.50000
H7B 1 0.219721 0.704444 0.537602 11.00000 -1.50000
AFIX 6
O8 5 0.487381 0.668075 0.628194 11.00000 0.03643 0.05023 =
0.03262 0.01007 -0.00281 0.02436
H8A 1 0.572758 0.707366 0.621395 11.00000 -1.50000
H8B 1 0.478129 0.605850 0.644424 11.00000 -1.50000
AFIX 0
HKLF 4
REM yliu_superlargegreenhexagonal_a.res in R-3
REM wR2 = 0.0342, GooF = S = 1.058, Restrained GooF = 1.058 for all data
REM R1 = 0.0134 for 2663 Fo > 4sig(Fo) and 0.0147 for all 2833 data
REM 126 parameters refined using 0 restraints
END
WGHT 0.0161 2.1622
REM Highest difference peak 0.298, deepest hole -0.382, 1-sigma level 0.050
Q1 1 1.0087 0.6606 0.6372 11.00000 0.05 0.30
Q2 1 0.8548 0.8908 0.6036 11.00000 0.05 0.26
Q3 1 0.2399 0.2102 0.5283 11.00000 0.05 0.25
Q4 1 0.1205 0.1792 0.5265 11.00000 0.05 0.21
Q5 1 0.4260 0.1931 0.5158 11.00000 0.05 0.20
;
_shelx_res_checksum 5034
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
La La1 0.666667 0.333333 0.58402(2) 0.01660(3) Uani d 1 . .
Ni Ni1 0.333333 0.666667 0.59443(2) 0.02146(5) Uani d 1 . .
O O1 0.82133(9) 0.59977(8) 0.60265(2) 0.03067(17) Uani d 1 . .
N N1 0.88316(10) 0.58535(9) 0.63163(3) 0.02614(17) Uani d 1 . .
Ni Ni2 0.000000 0.000000 0.500000 0.02201(6) Uani d 1 . .
O O2 0.97264(11) 0.68693(10) 0.64928(3) 0.0487(2) Uani d 1 . .
N N2 0.45188(9) 0.08678(9) 0.53286(2) 0.02312(16) Uani d 1 . .
O O3 0.84704(10) 0.46142(9) 0.64135(2) 0.03567(19) Uani d 1 . .
O O10 0.14730(9) 0.15389(9) 0.53499(2) 0.03423(18) Uani d 1 . .
H H10A 0.107682 0.185298 0.549969 0.051 Uiso d 1 . .
H H10B 0.202599 0.224634 0.521158 0.051 Uiso d 1 . .
O O9 0.76944(11) 0.83079(11) 0.60307(3) 0.0422(2) Uani d 1 . .
H H9A 0.807994 0.887099 0.621866 0.063 Uiso d 1 . .
H H9B 0.807786 0.780452 0.602857 0.063 Uiso d 1 . .
O O4 0.51001(9) 0.06874(8) 0.56231(2) 0.02866(16) Uani d 1 . .
O O5 0.36341(10) -0.01345(9) 0.51426(3) 0.03803(19) Uani d 1 . .
O O6 0.49052(9) 0.21141(8) 0.52368(2) 0.02951(16) Uani d 1 . .
O O7 0.18944(8) 0.68410(8) 0.56094(2) 0.02971(16) Uani d 1 . .
H H7A 0.114671 0.604003 0.559052 0.045 Uiso d 1 . .
H H7B 0.219721 0.704444 0.537602 0.045 Uiso d 1 . .
O O8 0.48738(10) 0.66808(11) 0.62819(3) 0.0386(2) Uani d 1 . .
H H8A 0.572758 0.707366 0.621395 0.058 Uiso d 1 . .
H H8B 0.478129 0.605850 0.644424 0.058 Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La1 0.01709(4) 0.01709(4) 0.01561(5) 0.00855(2) 0.000 0.000
Ni1 0.02300(7) 0.02300(7) 0.01838(10) 0.01150(3) 0.000 0.000
O1 0.0387(4) 0.0262(4) 0.0281(4) 0.0169(3) -0.0104(3) -0.0022(3)
N1 0.0273(4) 0.0246(4) 0.0244(4) 0.0113(3) -0.0047(3) -0.0029(3)
Ni2 0.02193(9) 0.02193(9) 0.02215(14) 0.01097(4) 0.000 0.000
O2 0.0486(6) 0.0326(5) 0.0447(5) 0.0052(4) -0.0219(4) -0.0080(4)
N2 0.0238(4) 0.0218(4) 0.0237(4) 0.0114(3) -0.0024(3) -0.0033(3)
O3 0.0502(5) 0.0268(4) 0.0307(4) 0.0198(4) -0.0134(4) -0.0016(3)
O10 0.0303(4) 0.0312(4) 0.0322(4) 0.0086(3) -0.0002(3) -0.0060(3)
O9 0.0550(6) 0.0493(6) 0.0348(5) 0.0353(5) 0.0018(4) 0.0013(4)
O4 0.0368(4) 0.0233(3) 0.0258(4) 0.0149(3) -0.0086(3) -0.0018(3)
O5 0.0370(4) 0.0285(4) 0.0420(5) 0.0115(4) -0.0174(4) -0.0113(3)
O6 0.0382(4) 0.0229(3) 0.0281(4) 0.0158(3) -0.0059(3) 0.0002(3)
O7 0.0262(4) 0.0313(4) 0.0279(4) 0.0116(3) -0.0052(3) -0.0006(3)
O8 0.0364(4) 0.0502(5) 0.0326(4) 0.0244(4) -0.0028(3) 0.0101(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 La1 O1 . 3_665 114.254(14) ?
O1 La1 O1 . 2_655 114.253(14) ?
O1 La1 O1 3_665 2_655 114.252(14) ?
O1 La1 O4 . . 177.58(2) ?
O1 La1 O4 3_665 . 67.33(2) ?
O1 La1 O4 2_655 . 66.00(2) ?
O1 La1 O4 . 2_655 67.33(2) ?
O1 La1 O4 3_665 2_655 66.00(2) ?
O1 La1 O4 2_655 2_655 177.58(2) ?
O4 La1 O4 . 2_655 112.340(15) ?
O1 La1 O4 . 3_665 66.00(2) ?
O1 La1 O4 3_665 3_665 177.58(2) ?
O1 La1 O4 2_655 3_665 67.33(2) ?
O4 La1 O4 . 3_665 112.341(15) ?
O4 La1 O4 2_655 3_665 112.340(15) ?
O1 La1 O3 . . 47.95(2) ?
O1 La1 O3 3_665 . 72.20(3) ?
O1 La1 O3 2_655 . 115.50(3) ?
O4 La1 O3 . . 134.33(2) ?
O4 La1 O3 2_655 . 66.91(3) ?
O4 La1 O3 3_665 . 108.96(3) ?
O1 La1 O3 . 3_665 115.51(3) ?
O1 La1 O3 3_665 3_665 47.95(2) ?
O1 La1 O3 2_655 3_665 72.20(3) ?
O4 La1 O3 . 3_665 66.91(3) ?
O4 La1 O3 2_655 3_665 108.96(3) ?
O4 La1 O3 3_665 3_665 134.33(2) ?
O3 La1 O3 . 3_665 70.62(3) ?
O1 La1 O3 . 2_655 72.20(3) ?
O1 La1 O3 3_665 2_655 115.50(3) ?
O1 La1 O3 2_655 2_655 47.95(2) ?
O4 La1 O3 . 2_655 108.96(3) ?
O4 La1 O3 2_655 2_655 134.33(2) ?
O4 La1 O3 3_665 2_655 66.91(3) ?
O3 La1 O3 . 2_655 70.62(3) ?
O3 La1 O3 3_665 2_655 70.62(3) ?
O1 La1 O6 . 2_655 108.56(3) ?
O1 La1 O6 3_665 2_655 66.37(3) ?
O1 La1 O6 2_655 2_655 130.25(2) ?
O4 La1 O6 . 2_655 70.19(3) ?
O4 La1 O6 2_655 2_655 47.43(2) ?
O4 La1 O6 3_665 2_655 111.22(2) ?
O3 La1 O6 . 2_655 111.60(3) ?
O3 La1 O6 3_665 2_655 110.71(3) ?
O3 La1 O6 2_655 2_655 177.63(2) ?
O1 La1 O6 . 3_665 66.37(3) ?
O1 La1 O6 3_665 3_665 130.25(2) ?
O1 La1 O6 2_655 3_665 108.56(3) ?
O4 La1 O6 . 3_665 111.22(2) ?
O4 La1 O6 2_655 3_665 70.19(3) ?
O4 La1 O6 3_665 3_665 47.43(2) ?
O3 La1 O6 . 3_665 110.71(3) ?
O3 La1 O6 3_665 3_665 177.63(2) ?
O3 La1 O6 2_655 3_665 111.60(3) ?
O6 La1 O6 2_655 3_665 67.04(3) ?
O1 La1 O6 . . 130.25(2) ?
O1 La1 O6 3_665 . 108.57(3) ?
O1 La1 O6 2_655 . 66.37(3) ?
O4 La1 O6 . . 47.44(2) ?
O4 La1 O6 2_655 . 111.22(2) ?
O4 La1 O6 3_665 . 70.19(3) ?
O3 La1 O6 . . 177.63(2) ?
O3 La1 O6 3_665 . 111.60(3) ?
O3 La1 O6 2_655 . 110.71(3) ?
O6 La1 O6 2_655 . 67.04(3) ?
O6 La1 O6 3_665 . 67.04(3) ?
O7 Ni1 O7 2_665 3_565 91.31(3) ?
O7 Ni1 O7 2_665 . 91.31(3) ?
O7 Ni1 O7 3_565 . 91.31(3) ?
O7 Ni1 O8 2_665 . 92.55(4) ?
O7 Ni1 O8 3_565 . 85.37(4) ?
O7 Ni1 O8 . . 174.96(4) ?
O7 Ni1 O8 2_665 2_665 174.96(4) ?
O7 Ni1 O8 3_565 2_665 92.55(4) ?
O7 Ni1 O8 . 2_665 85.37(3) ?
O8 Ni1 O8 . 2_665 91.0 ?
O7 Ni1 O8 2_665 3_565 85.37(4) ?
O7 Ni1 O8 3_565 3_565 174.96(4) ?
O7 Ni1 O8 . 3_565 92.55(4) ?
O8 Ni1 O8 . 3_565 91.0 ?
O8 Ni1 O8 2_665 3_565 91.0 ?
N1 O1 La1 . . 98.15(6) ?
O2 N1 O3 . . 122.21(10) ?
O2 N1 O1 . . 121.18(10) ?
O3 N1 O1 . . 116.61(9) ?
O10 Ni2 O10 . 10_556 180.0 ?
O10 Ni2 O10 . 12_556 91.03(3) ?
O10 Ni2 O10 10_556 12_556 88.97(3) ?
O10 Ni2 O10 . 2 88.97(3) ?
O10 Ni2 O10 10_556 2 91.03(3) ?
O10 Ni2 O10 12_556 2 91.03(3) ?
O10 Ni2 O10 . 11_556 91.03(3) ?
O10 Ni2 O10 10_556 11_556 88.97(3) ?
O10 Ni2 O10 12_556 11_556 88.97(3) ?
O10 Ni2 O10 2 11_556 180.00(4) ?
O10 Ni2 O10 . 3 88.97(3) ?
O10 Ni2 O10 10_556 3 91.03(3) ?
O10 Ni2 O10 12_556 3 180.00(4) ?
O10 Ni2 O10 2 3 88.97(3) ?
O10 Ni2 O10 11_556 3 91.03(3) ?
O5 N2 O6 . . 122.29(9) ?
O5 N2 O4 . . 120.90(9) ?
O6 N2 O4 . . 116.80(8) ?
N1 O3 La1 . . 97.19(6) ?
Ni2 O10 H10A . . 109.7 ?
Ni2 O10 H10B . . 109.5 ?
H10A O10 H10B . . 104.1 ?
H9A O9 H9B . . 104.7 ?
N2 O4 La1 . . 98.97(6) ?
N2 O6 La1 . . 96.66(6) ?
Ni1 O7 H7A . . 109.7 ?
Ni1 O7 H7B . . 109.6 ?
H7A O7 H7B . . 104.2 ?
Ni1 O8 H8A . . 123.3 ?
Ni1 O8 H8B . . 127.0 ?
H8A O8 H8B . . 104.4 ?
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
La1 O1 . 2.6339(8) ?
La1 O1 3_665 2.6340(8) ?
La1 O1 2_655 2.6340(8) ?
La1 O4 . 2.6481(8) ?
La1 O4 2_655 2.6481(8) ?
La1 O4 3_665 2.6481(8) ?
La1 O3 . 2.6546(8) ?
La1 O3 3_665 2.6547(8) ?
La1 O3 2_655 2.6547(8) ?
La1 O6 2_655 2.7011(8) ?
La1 O6 3_665 2.7011(8) ?
La1 O6 . 2.7012(8) ?
Ni1 O7 2_665 2.0471(8) ?
Ni1 O7 3_565 2.0471(8) ?
Ni1 O7 . 2.0472(8) ?
Ni1 O8 . 2.0526 ?
Ni1 O8 2_665 2.0526 ?
Ni1 O8 3_565 2.0526 ?
O1 N1 . 1.2638(11) ?
N1 O2 . 1.2217(12) ?
N1 O3 . 1.2621(12) ?
Ni2 O10 . 2.0531(8) ?
Ni2 O10 10_556 2.0531(8) ?
Ni2 O10 12_556 2.0531(8) ?
Ni2 O10 2 2.0531(8) ?
Ni2 O10 11_556 2.0531(8) ?
Ni2 O10 3 2.0531(8) ?
N2 O5 . 1.2271(11) ?
N2 O6 . 1.2585(11) ?
N2 O4 . 1.2684(11) ?
O10 H10A . 0.8536 ?
O10 H10B . 0.8554 ?
O9 H9A . 0.8499 ?
O9 H9B . 0.8492 ?
O7 H7A . 0.8576 ?
O7 H7B . 0.8571 ?
O8 H8A . 0.8489 ?
O8 H8B . 0.8510 ?
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
O8 H8A O9 . 0.85 2.00 2.8386(15) 169.2 yes
O10 H10A O9 3_565 0.85 2.03 2.8149(13) 152.7 yes
O10 H10B O5 12_556 0.86 2.14 2.9626(13) 161.0 yes
O7 H7A O4 2 0.86 1.92 2.7656(11) 167.9 yes
O7 H7B O6 11_566 0.86 2.13 2.9393(11) 158.1 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
La1 O1 N1 O2 . . . . 177.19(10) ?
La1 O1 N1 O3 . . . . -3.22(10) ?
O2 N1 O3 La1 . . . . -177.23(10) ?
O1 N1 O3 La1 . . . . 3.19(10) ?
O5 N2 O4 La1 . . . . -177.06(9) ?
O6 N2 O4 La1 . . . . 3.67(9) ?
O5 N2 O6 La1 . . . . 177.16(9) ?
O4 N2 O6 La1 . . . . -3.58(9) ?