#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:00:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180022 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/16/7031697.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7031697
loop_
_publ_author_name
'Botana, Luis'
'Ruiz, José'
'Mota, Antonio J.'
'Rodríguez-Diéguez, Antonio'
'Seco, José M'
'Oyarzabal, Itziar'
'Colacio, Enrique'
_publ_section_title
;
 Anion controlled structural and magnetic diversity in unusual
 mixed-bridged polynuclear Ni(II) complexes with a versatile bis(2-methoxy
 phenol)diamine hexadentate ligand. An experimental and theoretical
 magneto-structural study.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13509
_journal_page_last               13524
_journal_paper_doi               10.1039/c4dt01253d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C54 H90 N16 Na2 Ni4 O18'
_chemical_formula_weight         1532.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.546(8)
_cell_angle_beta                 86.577(7)
_cell_angle_gamma                80.135(6)
_cell_formula_units_Z            1
_cell_length_a                   11.4753(7)
_cell_length_b                   11.5055(9)
_cell_length_c                   14.3852(15)
_cell_measurement_reflns_used    3653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      1.80
_cell_volume                     1785.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11307
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.848
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1203P)²+4.7269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                5077
_reflns_number_total             6292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01253d2.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
'Adding full bibliography for 7031694--7031699.cif.'
_cod_database_code               7031697
#BEGIN Tags that were not found in dictionaries:
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   8  -1  -1 62455.7 2459.58   7
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   6  -1  -7 48084.2 2052.61   3
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   6  -1 -11 28499.1 1860.85   3
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   6  -1 -12 3598.51 725.635   3
   6  -1 -13 324.857 414.551   3
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   5  -1   4 4363.53 566.642   7
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   5  -1   3 13804.9 925.812   7
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   5  -1   2 15263.2 949.249   7
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   5  -1   1 13598.4 908.997   7
   5  -1   1 12884.7 799.963   3
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   5  -1   0 43951.6 1630.19   7
   5  -1   0 42734.3 1443.62   3
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   5  -1  -1 65379.2 1799.05   3
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   5  -1  -1 68686.9 2035.20   7
  -5   1   2 128491. 2200.53   4
   5  -1  -2 129513. 2862.17   7
  -5   1   2 127397. 2640.09   2
   5  -1  -2 124465. 2573.55   3
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   5  -1  -3 4129.43 478.689   3
   5  -1  -3 5273.83 593.967   7
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   5  -1  -4 173227. 3240.85   3
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   5  -1  -4 178987. 3467.73   7
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   5  -1  -5 80059.2 2258.88   3
   5  -1  -5 81740.1 2344.40   7
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   5  -1  -6 39342.1 1623.37   7
   5  -1  -6 43354.6 1737.55   3
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   5  -1  -7 5811.03 701.409   3
   5  -1  -7 4948.73 588.651   7
   5  -1  -8 1059.77 284.941   7
   5  -1  -8 1136.82 323.236   3
  -5   1   8 706.003 264.985   2
   5  -1  -9 15156.9 1195.81   3
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   5  -1  -9 12785.3 936.684   7
  -5   1  10 2649.30 497.520   2
   5  -1 -10 2307.14 552.265   3
   5  -1 -11 19177.4 1490.10   3
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   5  -1 -12 23898.5 1684.22   3
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   5  -1 -13 14141.3 1366.10   3
   5  -1 -14 109.348 293.888   3
   5  -1 -15 1776.58 568.896   3
   5  -1 -16 5315.11 961.760   3
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   4  -1   7 1.65191 110.037   5
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   4  -1   6 3230.14 290.371   5
   4  -1   5 15142.3 918.965   7
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   4  -1   5 11613.9 492.675   5
   4  -1   4 21279.9 1068.65   7
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   4  -1  -3 76134.0 1873.64   3
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   4  -1  -6 87332.7 2396.07   3
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   4  -1  -7 111719. 2566.98   7
   4  -1  -7 124691. 3041.31   3
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   4  -1  -8 1336.01 319.175   7
   4  -1  -8 1344.65 363.744   3
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   4  -1  -9 2757.80 516.983   3
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   4  -1 -10 43440.0 2050.55   3
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   4  -1 -12 710.932 363.293   3
   4  -1 -13 33567.5 2013.49   3
   4  -1 -14 8404.65 1050.85   3
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   3  -1   5 287.088 149.160   7
   3  -1   4 23956.0 957.928   7
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   3  -1   4 20459.3 653.681   5
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   3  -1   3 38679.0 1200.71   7
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   3  -1   0 899235. 7853.73   3
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   3  -1  -2 21671.1 856.174   3
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   3  -1  -3 1218.01 248.792   3
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   3  -1  -5 39977.7 1423.93   3
   3  -1  -6 878.577 280.585   3
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   3  -1  -6 452.694 86.6696   4
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   3  -1  -7 7686.16 583.021   7
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   3  -1  -7 8633.82 791.444   3
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   3  -1  -8 53509.2 1560.15   7
   3  -1  -8 59310.2 2110.05   3
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   3  -1  -9 10934.8 945.950   3
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   3  -1 -10 1405.13 386.107   3
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   3  -1 -11 21664.8 1429.38   3
   3  -1 -12 21876.4 1511.50   3
   3  -1 -13 435.168 283.977   3
   3  -1 -14 25788.3 1761.24   3
   3  -1 -15 13074.9 1305.23   3
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   2  -1   3 2261.55 233.561   7
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   2  -1   2 72878.5 1128.45   5
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   2  -1  -4 53360.4 1434.00   3
   2  -1  -5 102548. 2238.89   3
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   2  -1 -13 33696.3 1885.86   3
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   1   1  -6 78978.8 1630.17   4
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   1   1  -5 218876. 3356.93   3
   1   1  -5 228933. 2778.65   4
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   1   1  -4 27330.2 759.724   4
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   1   1   2 574795. 5038.37   6
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   2   1 -16-158.467 313.968   3
   2   1 -15 5280.72 859.873   3
   2   1 -14 9469.08 1073.26   3
   2   1 -13 3872.23 674.332   3
   2   1 -12 6717.70 818.301   3
   2   1 -11 4373.09 640.958   3
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   2   1 -10 9693.50 899.258   3
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   2   1  -9 4388.73 613.944   3
   2   1  -9 4170.88 440.406   4
   2   1  -8 26169.4 1355.65   3
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   2   1  -8 25960.7 969.179   4
  -2  -1   7 12781.5 815.700   2
   2   1  -7 10893.9 823.616   3
   2   1  -7 10409.9 554.582   4
  -2  -1   6 55455.9 1659.24   2
   2   1  -6 49938.2 1135.91   4
   2   1  -6 51061.5 1672.79   3
   2   1  -5 130755. 1793.09   4
   2   1  -5 138622. 2636.16   3
  -2  -1   5 138767. 2527.46   2
  -2  -1   4 58291.4 1500.03   2
   2   1  -4 58306.5 1545.93   3
   2   1  -4 57713.6 971.599   4
   2   1  -3 7453.13 482.978   3
   2   1  -3 6899.24 471.783   8
   2   1  -2 66140.5 1472.08   8
   2   1  -2 65211.9 1280.89   3
   2   1  -1 4862.59 272.678   3
   2   1  -1 5571.76 405.020   8
   2   1   0 2873.95 177.920   6
   2   1   0 2546.32 159.011   3
   2   1   0 2633.01 273.167   8
   2   1   1 13049.2 479.029   6
  -2  -1  -1 12172.1 341.445   5
   2   1   1 12109.5 519.524   8
  -2  -1  -2 28253.1 759.751   1
   2   1   2 27859.7 741.170   8
  -2  -1  -2 29158.3 910.461   4
   2   1   2 29170.3 871.644   6
   2   1   3 8521.56 531.531   6
  -2  -1  -3 7581.25 529.388   4
  -2  -1  -4 61017.3 1610.10   4
   2   1   4 68092.6 1704.84   6
  -2  -1  -5 47727.7 1518.06   4
  -2  -1  -6 31908.1 1314.48   4
  -2  -1  -7 2810.88 452.256   4
  -2  -1  -8 26987.5 1283.97   3
  -2  -1  -8 24528.7 1288.52   4
  -2  -1  -9 101.566 237.107   3
  -2  -1  -9 312.196 183.776   4
  -2  -1 -10 61620.4 2221.47   3
  -2  -1 -10 56631.0 2150.07   4
  -2  -1 -11 47105.5 2062.37   4
  -2  -1 -11 53507.2 2181.41   3
  -2  -1 -12 1195.10 404.573   4
  -2  -1 -12 745.158 318.305   3
  -2  -1 -13 2391.82 566.952   4
  -2  -1 -13 2363.70 551.775   3
  -2  -1 -14 16477.7 1402.06   4
  -2  -1 -14 18177.0 1499.58   3
  -2  -1 -15 9196.36 1128.33   3
  -2  -1 -16 360.565 351.468   3
  -2  -1 -17 898.625 513.516   3
   3   1 -16 2410.39 666.649   3
   3   1 -15 576.306 368.067   3
   3   1 -14 1648.48 511.501   3
   3   1 -13 16143.0 1355.25   3
   3   1 -12 5464.88 789.422   3
   3   1 -11 9765.30 954.586   3
   3   1 -10 28445.7 1578.57   3
  -3  -1  10 34906.7 1668.19   2
   3   1  -9 16565.5 1154.25   3
  -3  -1   9 18211.1 1150.78   2
  -3  -1   8 23774.6 1251.66   2
   3   1  -8 22106.3 1268.28   3
   3   1  -7 1752.95 202.736   4
   3   1  -7 2157.25 407.858   3
  -3  -1   7 2674.30 432.808   2
   3   1  -6 5766.91 315.893   4
   3   1  -6 7455.08 664.491   3
  -3  -1   6 7612.57 653.722   2
   3   1  -5 163273. 3023.90   3
  -3  -1   5 168162. 3109.58   2
   3   1  -4 53610.4 1518.78   3
  -3  -1   4 53718.0 1617.23   2
   3   1  -3 4727.95 413.519   3
  -3  -1   3 3993.93 436.284   2
  -3  -1   2 67688.3 1605.17   2
   3   1  -2 68510.7 1372.68   3
  -3  -1   1 47406.1 1263.26   2
   3   1  -1 46800.0 1003.02   3
   3   1   0 21329.5 589.021   6
   3   1   0 24629.1 660.380   3
  -3  -1   0 23826.8 747.765   4
  -3  -1   0 20550.4 765.329   2
  -3  -1  -1 18629.4 464.636   5
   3   1   1 20742.7 613.238   3
  -3  -1  -1 23019.2 816.654   4
   3   1   1 22125.3 728.020   6
  -3  -1  -1 19368.8 702.778   2
  -3  -1  -2 48988.2 1337.72   4
  -3  -1  -2 48252.1 1017.45   2
  -3  -1  -2 49457.2 1202.35   1
  -3  -1  -3 8279.66 354.319   2
  -3  -1  -3 10395.3 675.066   4
  -3  -1  -3 9428.38 537.278   1
  -3  -1  -4 8902.88 658.216   4
  -3  -1  -4 7699.06 297.636   2
  -3  -1  -5 13254.7 846.340   4
  -3  -1  -6 1000.94 319.084   4
  -3  -1  -7 53743.5 1934.28   4
  -3  -1  -8 22669.4 1295.83   4
  -3  -1  -9 19152.7 1254.83   4
  -3  -1 -10 8529.81 858.376   4
  -3  -1 -10 10981.7 974.530   3
  -3  -1 -11 4484.88 672.374   3
  -3  -1 -11 4109.30 615.829   4
  -3  -1 -12 317.344 236.636   3
  -3  -1 -12 12.4895 268.470   4
  -3  -1 -13 9860.03 1091.40   4
  -3  -1 -13 9610.34 1060.35   3
  -3  -1 -14 1156.87 473.814   3
  -3  -1 -14 2599.57 671.354   4
  -3  -1 -15 9131.37 1178.72   3
  -3  -1 -15 9383.54 1127.44   4
  -3  -1 -16 568.606 429.710   3
  -3  -1 -17 435.208 426.315   3
   4   1 -16 13448.1 1408.20   3
   4   1 -15 4624.96 808.938   3
   4   1 -14 1029.50 432.321   3
   4   1 -13 338.842 331.455   3
   4   1 -12 16484.3 1322.00   3
   4   1 -11 38071.2 1967.61   3
  -4  -1  11 45656.6 2115.84   2
   4   1 -10 1103.61 355.870   3
  -4  -1  10 1191.31 382.944   2
  -4  -1   9 138620. 3445.08   2
   4   1  -9 125339. 3323.69   3
  -4  -1   8 66469.0 2250.26   2
   4   1  -8 65133.4 2270.18   3
  -4  -1   7 2122.07 407.938   2
   4   1  -7 2912.18 479.421   3
  -4  -1   6 96958.1 2531.43   2
   4   1  -6 99855.5 2526.93   3
  -4  -1   5 6022.28 607.417   2
   4   1  -5 6491.40 617.986   3
   4   1  -4 85465.7 2023.23   3
  -4  -1   4 84047.0 2166.27   2
  -4  -1   3 508.122 86.8220   4
  -4  -1   3 745.771 251.510   2
   4   1  -3 750.401 217.476   3
   4   1  -2 283668. 3494.25   3
  -4  -1   2 288160. 3975.67   2
  -4  -1   2 286674. 2876.61   4
  -4  -1   1 434711. 4245.78   4
   4   1  -1 429780. 4395.84   3
  -4  -1   1 428092. 4937.22   2
   4   1   0 6943.90 410.431   3
  -4  -1   0 7009.88 460.118   4
  -4  -1   0 7272.94 501.334   2
  -4  -1  -1 68587.3 1507.20   2
   4   1   1 68129.8 1400.82   3
  -4  -1  -1 73263.0 1690.36   4
  -4  -1  -2 2436.78 315.682   1
  -4  -1  -2 2851.01 365.843   4
  -4  -1  -2 2492.43 274.439   2
  -4  -1  -3 2440.06 333.113   1
  -4  -1  -3 2597.68 242.632   2
  -4  -1  -3 2100.49 357.465   4
  -4  -1  -4 74.5097 155.393   4
  -4  -1  -4 206.060 86.6317   2
  -4  -1  -5 4725.40 566.592   4
  -4  -1  -6 111953. 2861.59   4
  -4  -1  -7 62224.3 2193.48   4
  -4  -1  -8 75614.0 2519.08   4
  -4  -1  -9 32308.3 1698.12   4
  -4  -1 -10 14696.4 1188.18   4
  -4  -1 -11 204.563 268.611   3
  -4  -1 -11 140.594 241.187   4
  -4  -1 -12 4661.03 725.708   4
  -4  -1 -12 6623.53 852.068   3
  -4  -1 -13 1065.11 482.227   3
  -4  -1 -13 1712.32 602.373   4
  -4  -1 -14 6212.66 949.060   4
  -4  -1 -14 5043.68 823.596   3
  -4  -1 -15 1118.95 517.968   3
  -4  -1 -15 1995.44 657.096   4
  -4  -1 -16 17263.9 1680.11   3
  -4  -1 -16 14632.9 1525.85   4
  -4  -1 -17 1245.00 556.597   3
   5   1 -15 4360.56 831.317   3
   5   1 -14 8336.08 1091.84   3
   5   1 -13 2574.11 644.755   3
  -5  -1  12-100.813 326.772   2
   5   1 -12-43.0169 255.906   3
   5   1 -11 11552.1 1112.10   3
  -5  -1  11 12530.3 1171.29   2
   5   1 -10 37273.2 1951.95   3
  -5  -1  10 37494.1 1947.78   2
   5   1  -9 2709.27 502.513   3
  -5  -1   9 2554.01 513.291   2
  -5  -1   8 91377.7 2828.46   2
   5   1  -8 92518.8 2839.92   3
   5   1  -7 76407.7 2430.60   3
  -5  -1   7 73434.9 2429.26   2
   5   1  -6 43235.3 1714.89   3
  -5  -1   6 41714.3 1729.61   2
  -5  -1   5 2019.15 420.607   2
   5   1  -5 2270.37 396.151   3
  -5  -1   4 101185. 2569.19   2
   5   1  -4 100839. 2328.97   3
   5   1  -3 42214.7 1370.97   3
  -5  -1   3 43228.7 1574.37   2
  -5  -1   3 37221.9 835.038   4
  -5  -1   2 2684.21 279.454   4
  -5  -1   2 2930.63 422.430   2
   5   1  -2 2665.32 338.955   3
  -5  -1   1 302049. 3647.34   4
  -5  -1   1 301613. 4194.15   2
   5   1  -1 299629. 3745.09   3
   5   1   0 558124. 5584.92   3
  -5  -1   0 557432. 5856.76   4
  -5  -1   0 554037. 6001.34   2
   5   1   1 214154. 3013.55   3
  -5  -1  -1 212335. 3367.59   4
  -5  -1  -1 208308. 3091.53   2
  -5  -1  -2 2051.74 354.192   4
  -5  -1  -2 1205.86 106.980   5
  -5  -1  -2 2521.34 399.982   1
  -5  -1  -2 2608.09 321.740   2
  -5  -1  -3 17851.6 1030.53   4
  -5  -1  -3 16686.5 721.833   2
  -5  -1  -3 16900.2 899.273   1
  -5  -1  -4 2463.62 413.265   4
  -5  -1  -4 2843.45 388.434   1
  -5  -1  -4 3332.85 314.882   2
  -5  -1  -5 380.835 211.680   4
  -5  -1  -5 777.908 161.585   2
  -5  -1  -6 1106.81 340.764   4
  -5  -1  -7 126855. 3316.38   4
  -5  -1  -8 30989.6 1668.15   4
  -5  -1  -9 6473.62 815.381   4
  -5  -1 -10 587.239 339.654   4
  -5  -1 -11 1652.51 413.715   4
  -5  -1 -12 252.424 274.008   4
  -5  -1 -13 15418.1 1417.22   4
  -5  -1 -13 20533.1 1682.03   3
  -5  -1 -14 17795.6 1632.74   3
  -5  -1 -14 16956.5 1613.57   4
  -5  -1 -15 28733.8 2117.96   3
  -5  -1 -15 25078.1 1936.72   4
  -5  -1 -16 1227.20 567.686   4
  -5  -1 -16-57.5866 466.949   3
  -5  -1 -17 8273.66 1239.07   4
   6   1 -15 1314.09 563.824   3
   6   1 -14 3437.04 739.162   3
   6   1 -13 7332.88 996.959   3
   6   1 -12 3131.80 635.487   3
  -6  -1  12 3724.24 747.750   2
  -6  -1  11-164.896 250.276   2
   6   1 -11-63.3283 254.461   3
  -6  -1  10 19922.7 1485.29   2
   6   1 -10 21708.5 1540.48   3
   6   1  -9 19274.6 1400.78   3
  -6  -1   9 17188.0 1346.99   2
  -6  -1   8 304.113 286.129   2
   6   1  -8 211.990 271.270   3
   6   1  -7 24616.8 1428.66   3
  -6  -1   7 22427.6 1405.24   2
  -6  -1   6 139374. 3458.71   2
   6   1  -6 139579. 3318.07   3
  -6  -1   5 12745.9 1001.17   2
   6   1  -5 12363.3 877.509   3
   6   1  -4 571.816 227.870   3
  -6  -1   4 489.869 94.0018   4
  -6  -1   4 661.666 318.204   2
   6   1  -3 341.200 166.926   3
  -6  -1   3 185.067 206.395   2
  -6  -1   3 349.935 118.481   4
  -6  -1   2 50404.5 1784.93   2
   6   1  -2 48467.7 1484.92   3
  -6  -1   2 47208.8 1254.01   4
  -6  -1   1 160021. 2722.25   4
   6   1  -1 159940. 2778.19   3
  -6  -1   1 163367. 3165.12   2
   6   1   0 273.346 186.703   3
  -6  -1   0 1315.20 286.048   2
  -6  -1   0 859.323 191.318   4
   6   1   1 150299. 2736.93   3
  -6  -1  -1 155867. 3037.00   4
  -6  -1  -1 150918. 2803.75   2
  -6  -1  -2 159727. 3000.01   1
  -6  -1  -2 161279. 3163.47   4
  -6  -1  -2 159443. 2672.14   2
  -6  -1  -3 12579.4 700.958   2
  -6  -1  -3 12646.6 931.749   4
  -6  -1  -3 12330.2 836.266   1
  -6  -1  -4 2555.12 432.615   4
  -6  -1  -4 3281.49 345.901   2
  -6  -1  -4 3079.37 425.424   1
  -6  -1  -5 1132.17 326.589   4
  -6  -1  -5 1576.73 260.310   2
  -6  -1  -6 10208.5 939.928   4
  -6  -1  -7 2949.98 567.463   4
  -6  -1  -8 113732. 3384.06   4
  -6  -1  -9 14227.5 1243.76   4
  -6  -1 -10 4951.75 744.490   4
  -6  -1 -11 3600.45 724.237   4
  -6  -1 -12-434.610 460.188   4
  -6  -1 -13 1354.51 517.395   4
  -6  -1 -14-70.1923 368.170   3
  -6  -1 -14 512.660 424.242   4
  -6  -1 -15 2470.61 758.652   4
  -6  -1 -15 1827.55 632.899   3
  -6  -1 -16 13205.8 1529.21   4
  -6  -1 -16 16413.3 1695.63   3
  -6  -1 -17 2388.60 751.437   4
   7   1 -15 11477.6 1358.70   3
   7   1 -14 4890.83 898.545   3
  -7  -1  13 3563.02 791.058   2
   7   1 -13 3131.94 710.290   3
  -7  -1  12 17538.9 1580.32   2
   7   1 -12 16422.3 1489.04   3
   7   1 -11 9866.60 1142.53   3
  -7  -1  11 9992.67 1171.08   2
  -7  -1  10-278.913 393.724   2
   7   1 -10 60.3711 250.347   3
  -7  -1   9 10405.8 1084.42   2
   7   1  -9 11656.2 1136.08   3
  -7  -1   8 18458.5 1405.22   2
   7   1  -8 20066.2 1436.27   3
  -7  -1   7 1382.73 454.028   2
   7   1  -7 1329.85 387.033   3
   7   1  -6 1230.55 359.137   3
  -7  -1   6 979.553 351.550   2
  -7  -1   5 79840.3 2668.86   2
   7   1  -5 71962.7 2298.52   3
  -7  -1   4 12858.9 1028.95   2
   7   1  -4 11373.4 848.032   3
   7   1  -3 15.2917 132.844   3
  -7  -1   3 105.544 98.8459   4
  -7  -1   3 25.3490 222.664   2
  -7  -1   2 1214.62 286.272   2
  -7  -1   2 1208.17 210.948   4
   7   1  -2 1226.59 281.431   3
  -7  -1   1 35609.5 1522.17   2
   7   1  -1 32841.0 1297.52   3
  -7  -1   1 30573.7 1201.64   4
  -7  -1   0 7433.96 656.372   2
  -7  -1   0 7006.85 613.209   4
   7   1   0 7196.40 612.442   3
  -7  -1  -1 306.958 160.931   4
   7   1   1 404.853 157.360   3
  -7  -1  -2 26134.6 1318.23   4
  -7  -1  -2 26397.8 1163.91   2
  -7  -1  -2 28933.8 1360.14   1
  -7  -1  -3 3905.78 516.009   1
  -7  -1  -3 3463.79 495.478   4
  -7  -1  -3 3424.82 404.142   2
  -7  -1  -4 2395.15 457.559   4
  -7  -1  -4 2655.85 470.911   1
  -7  -1  -4 2740.23 367.322   2
  -7  -1  -5 1170.00 267.250   2
  -7  -1  -5 827.713 280.203   1
  -7  -1  -5 962.694 365.522   4
  -7  -1  -6-221.374 337.841   4
  -7  -1  -7 24284.2 1576.28   4
  -7  -1  -8 3266.35 649.768   4
  -7  -1  -9 35676.4 2026.94   4
  -7  -1 -10 36513.6 2114.87   4
  -7  -1 -11 19274.7 1568.10   4
  -7  -1 -12 1683.85 566.230   4
  -7  -1 -13 4273.55 850.356   4
  -7  -1 -14 3350.67 754.940   4
  -7  -1 -14 2259.71 667.497   3
  -7  -1 -15-49.3537 457.343   3
  -7  -1 -15 295.673 395.142   4
  -7  -1 -16 916.000 591.428   4
  -7  -1 -16 916.493 547.889   3
   8   1 -14 13570.1 1534.44   3
   8   1 -13 10865.8 1368.62   3
  -8  -1  13 11661.5 1389.99   2
   8   1 -12 481.282 429.142   3
  -8  -1  12 709.565 421.610   2
   8   1 -11 14121.2 1411.13   3
  -8  -1  11 12137.9 1332.92   2
  -8  -1  10-66.5337 336.547   2
   8   1 -10-32.9948 279.299   3
  -8  -1   9 1214.36 403.038   2
   8   1  -9 1300.76 471.321   3
   8   1  -8 11534.2 1123.70   3
  -8  -1   8 10295.9 1115.51   2
   8   1  -7 33779.9 1836.32   3
  -8  -1   7 31939.3 1887.57   2
   8   1  -6 32241.7 1690.60   3
  -8  -1   6 34455.3 1929.50   2
  -8  -1   5 403.668 291.065   2
   8   1  -5 179.332 208.290   3
  -8  -1   4 14965.7 1185.81   2
   8   1  -4 12661.4 951.686   3
  -8  -1   3 30402.1 1632.54   2
   8   1  -3 25850.1 1314.71   3
  -8  -1   2 1724.54 389.478   2
  -8  -1   2 1408.32 252.055   4
   8   1  -2 1697.31 360.123   3
  -8  -1   1 1796.14 345.467   2
  -8  -1   1 1852.04 342.316   4
   8   1  -1 1392.42 317.608   3
   8   1   0 12833.7 932.725   3
  -8  -1   0 13312.0 959.203   2
  -8  -1   0 13038.9 894.762   4
  -8  -1  -1 5384.18 605.433   2
  -8  -1  -1 4733.20 587.674   4
   8   1   1 4393.66 588.427   3
  -8  -1  -2 2453.44 422.353   4
  -8  -1  -2 2233.84 387.365   2
  -8  -1  -2 2275.28 424.776   1
  -8  -1  -3 33042.0 1664.11   4
  -8  -1  -3 35006.9 1642.49   1
  -8  -1  -3 33010.5 1395.86   2
  -8  -1  -4 46919.2 2079.04   4
  -8  -1  -4 49051.2 1692.81   2
  -8  -1  -4 51013.1 1985.21   1
  -8  -1  -5 7437.16 623.650   2
  -8  -1  -5 6795.26 824.994   4
  -8  -1  -5 7696.26 766.243   1
  -8  -1  -6 16198.3 1297.64   4
  -8  -1  -7 15220.0 1273.95   4
  -8  -1  -8 9439.02 1077.97   4
  -8  -1  -9 762.987 433.486   4
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   0   2  -8 3566.07 532.600   3
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   9  -3   4 302.683 273.864   7
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   9  -3   3 17577.8 1487.61   7
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   9  -3  -7-46.9233 259.234   3
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   8  -3   5 12598.3 1232.87   7
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   8  -3  -2 86664.8 3189.16   7
   8  -3  -3 16722.3 1429.73   7
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   8  -3  -5 6177.96 788.896   3
   8  -3  -5 6992.88 973.257   7
   8  -3  -6 17470.2 1346.84   3
   8  -3  -6 18173.3 1569.78   7
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   8  -3  -7 0.23500 353.302   7
   8  -3  -8 894.675 455.523   3
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   8  -3  -9 7092.42 1045.36   7
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   7  -3   6 6917.63 865.881   7
   7  -3   5 13942.5 1170.80   7
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   7  -3   4 31689.8 1756.03   7
  -7   3  -3 115041. 3264.90   4
   7  -3   3 111134. 3359.94   7
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   7  -3   2 3916.35 685.325   7
   7  -3   1 21584.7 1482.22   7
   7  -3   1 26626.8 1550.92   3
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   7  -3   0 2896.55 514.221   3
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   7  -3   0 2829.84 562.324   7
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   7  -3  -2 2543.70 521.100   7
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   7  -3  -2 2197.36 448.338   3
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   7  -3  -3 47506.4 1944.91   3
   7  -3  -3 51180.6 2295.57   7
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   7  -3  -4 65043.6 2312.34   3
   7  -3  -4 67910.7 2703.89   7
   7  -3  -5 94517.2 2881.58   3
   7  -3  -5 100485. 3390.99   7
   7  -3  -6 12317.8 1210.03   7
   7  -3  -6 11905.0 1046.05   3
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   7  -3 -10 3431.01 749.258   7
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   6  -3   6 9398.64 931.707   7
   6  -3   5 47746.3 2050.84   7
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   6  -3   4 6962.30 798.425   7
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   6  -3   3 43461.2 1893.50   7
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   6  -3   2 409978. 6315.40   7
   6  -3   1 8472.08 944.106   3
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   6  -3  -3 3666.41 511.321   3
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   6  -3  -4 29895.8 1485.22   3
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   6  -3  -5 83054.9 2549.64   3
   6  -3  -6 58818.2 2225.75   3
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   6  -3  -7-586.068 417.631   3
   6  -3  -8 424.555 331.507   7
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   6  -3  -9 4552.62 746.777   7
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   6  -3 -10 4664.27 764.478   7
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   6  -3 -12 44833.6 2458.83   3
   6  -3 -13 19561.2 1695.24   3
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   5  -3   6 6408.66 696.764   7
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   5  -3   5 4306.59 566.041   7
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   5  -3   4 11958.6 892.966   7
   5  -3   3 76652.1 2320.86   7
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  -5   3  -1 418968. 5792.36   4
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  -5   3   0 3418.37 498.241   4
   5  -3   0 2493.48 404.186   3
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   5  -3  -1 6303.93 646.170   3
  -5   3   2 11531.4 762.996   4
   5  -3  -2 11515.1 848.506   3
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  -5   3   3 34016.6 1184.83   6
   5  -3  -3 32825.8 1444.12   3
   5  -3  -4 10424.1 863.942   3
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   5  -3  -5 1569.32 387.404   3
  -5   3   5 1246.61 237.227   6
  -5   3   6 155617. 2690.86   6
   5  -3  -6 160567. 3594.01   3
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   5  -3  -7 30685.9 1603.73   3
   5  -3  -8 490.060 257.361   3
   5  -3  -9 38598.6 1972.58   3
   5  -3 -10 13446.8 1202.02   3
   5  -3 -11 16336.8 1408.77   3
   5  -3 -12 1765.09 504.920   3
   5  -3 -13 7578.07 1010.22   3
   5  -3 -14 20400.6 1692.63   3
   5  -3 -15-311.482 372.373   3
   5  -3 -16 462.574 410.980   3
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  -4   3  -7 8820.39 878.395   4
   4  -3   7 7353.65 593.954   5
  -4   3  -6 41569.3 1775.69   4
   4  -3   6 40901.0 1361.49   5
   4  -3   5 1172.15 283.296   7
  -4   3  -5 1756.35 388.322   4
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  -4   3  -3 7876.43 706.937   4
  -4   3  -2 90039.8 2371.29   4
  -4   3  -1 96582.5 2004.06   1
  -4   3  -1 98617.4 2403.09   4
   4  -3   0 214402. 3758.75   3
  -4   3   0 214033. 3541.33   4
  -4   3   0 213983. 3165.75   1
  -4   3   1 27045.3 1133.49   4
   4  -3  -1 26553.9 1215.80   3
   4  -3  -2 14118.1 906.101   3
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  -4   3   2 14580.3 812.145   4
  -4   3   3 1688.28 274.563   4
   4  -3  -3 1878.50 362.834   3
  -4   3   3 1736.45 279.058   6
   4  -3  -4 3030.99 441.390   3
  -4   3   4 3001.80 337.791   6
   4  -3  -5 61432.7 1994.00   3
  -4   3   5 63157.1 1557.30   6
   4  -3  -6 21253.0 1225.10   3
  -4   3   6 23301.3 970.972   6
  -4   3   7 24789.3 1066.17   6
   4  -3  -7 25646.7 1398.64   3
  -4   3   8 109841. 2518.30   6
   4  -3  -8 107071. 3044.60   3
  -4   3   9 10326.3 801.001   6
   4  -3  -9 10051.7 959.600   3
   4  -3 -10 46131.7 2178.65   3
   4  -3 -11 26778.5 1729.98   3
   4  -3 -12 1514.55 472.117   3
   4  -3 -13 4236.88 772.718   3
   4  -3 -14 16179.1 1472.52   3
   4  -3 -15 16657.3 1506.99   3
   4  -3 -16 2264.53 616.864   3
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  -3   3 -14 1073.66 461.582   3
  -3   3 -14 1545.76 491.477   4
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  -3   3 -12 276.026 294.552   4
  -3   3 -11 1403.23 411.549   4
  -3   3 -10 8852.68 920.834   4
  -3   3  -9 15311.1 1150.19   4
   3  -3   9 15148.9 1027.97   5
  -3   3  -8 17685.0 1192.24   4
   3  -3   8 16660.7 1007.79   5
  -3   3  -7 6568.77 699.630   4
   3  -3   7 6101.24 573.620   5
  -3   3  -6 5242.81 602.245   4
   3  -3   6 5696.43 520.473   7
   3  -3   6 5064.96 483.848   5
  -3   3  -5 42548.0 1651.72   4
   3  -3   5 42473.6 1377.72   5
  -3   3  -4 1248.77 312.447   4
   3  -3   4 1263.66 239.187   5
  -3   3  -3 4656.74 526.817   4
  -3   3  -2 60001.7 1804.87   4
  -3   3  -1 113189. 2419.94   4
  -3   3  -1 110225. 1902.01   1
  -3   3   0 21008.4 971.644   4
   3  -3   0 22034.3 1063.47   3
  -3   3   0 21357.6 791.010   1
  -3   3   1 60969.1 1607.30   4
   3  -3  -1 63038.7 1737.16   3
  -3   3   2 12546.6 707.834   4
   3  -3  -2 11749.4 765.745   3
  -3   3   2 13501.3 714.419   6
   3  -3  -3 9639.05 685.515   3
  -3   3   3 9101.00 582.738   6
  -3   3   4 4641.70 409.947   6
   3  -3  -4 5311.75 535.006   3
   3  -3  -5 682.730 233.674   3
  -3   3   5 900.784 210.992   6
  -3   3   6 33669.3 1173.89   6
   3  -3  -6 34638.3 1483.80   3
   3  -3  -7 916.604 279.727   3
  -3   3   7 981.892 212.852   6
  -3   3   8 21996.4 1112.45   6
   3  -3  -8 21663.2 1324.41   3
  -3   3   9 114353. 2793.69   6
   3  -3  -9 118947. 3234.74   3
  -3   3  10 21938.2 1274.84   6
   3  -3 -10 21510.3 1421.95   3
   3  -3 -11 47416.7 2216.36   3
  -3   3  11 49260.8 2073.76   6
   3  -3 -12 826.778 439.740   3
   3  -3 -13 519.869 371.990   3
   3  -3 -14 363.530 273.019   3
   3  -3 -15 10796.7 1196.02   3
   3  -3 -16 15421.4 1468.82   3
   3  -3 -17 6843.58 1021.64   3
  -2   3 -15 25505.2 2078.99   3
  -2   3 -14 5445.57 961.125   3
  -2   3 -13 4948.96 837.505   3
  -2   3 -13 4309.00 740.866   4
  -2   3 -12 9854.02 1019.46   4
  -2   3 -12 12178.6 1268.23   3
  -2   3 -11 3023.76 531.047   4
  -2   3 -10 191.677 224.217   4
  -2   3  -9 12586.2 992.650   4
   2  -3   9 15914.4 1120.03   5
  -2   3  -8 35610.8 1607.58   4
   2  -3   8 38216.8 1628.72   5
  -2   3  -7 6623.97 700.098   4
   2  -3   7 5828.38 608.116   5
  -2   3  -6 458.562 207.789   4
   2  -3   6 292.993 188.466   5
  -2   3  -5 58098.3 1832.19   4
   2  -3   5 55423.0 1622.70   5
  -2   3  -4 113944. 2521.71   4
   2  -3   4 111239. 2278.62   5
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   7  -4  -4 75742.9 2600.73   3
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   7  -4  -6 1718.01 472.385   3
   7  -4  -7 34536.3 1889.33   3
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   6  -4  -4 4417.86 576.476   3
   6  -4  -5 61823.3 2288.18   3
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   6  -4  -6 197567. 4287.50   3
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   6  -4  -7 38054.6 1880.67   3
   6  -4  -8 235.330 251.533   3
   6  -4  -9 736.502 345.148   3
   6  -4 -10 10979.1 1182.94   3
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   5  -4   0 119716. 3107.54   3
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   5  -4  -1 32254.8 1543.69   3
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   5  -4  -2 271.365 223.058   3
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   5  -4  -3 25156.6 1342.70   3
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   5  -4  -4 6599.74 699.764   3
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   5  -4  -5 590.545 262.917   3
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   5  -4  -6 6704.37 763.411   3
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   5  -4  -7 76215.0 2581.28   3
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   5  -4  -8 11720.4 1041.82   3
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   5  -4 -10 1272.55 422.948   3
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   5  -4 -12 4001.86 805.331   3
   5  -4 -13 3506.60 679.410   3
   5  -4 -14 18891.2 1681.55   3
   5  -4 -15 18710.2 1731.03   3
   5  -4 -16 552.748 415.015   3
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   4  -4   0 12466.8 981.077   3
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   4  -4  -1 16170.0 1050.49   3
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   4  -4  -2 18160.8 1068.58   3
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   4  -4  -3 6945.80 686.921   3
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   4  -4  -4 2227.06 435.167   3
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   4  -4  -5 7161.64 705.292   3
   4  -4  -6 41428.9 1742.78   3
  -4   4   6 41641.0 1439.88   6
   4  -4  -7 1817.66 386.567   3
  -4   4   7 2747.26 389.582   6
  -4   4   8 90182.3 2348.20   6
   4  -4  -8 90970.7 2867.87   3
   4  -4  -9 30361.6 1708.05   3
  -4   4   9 31152.8 1464.10   6
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   4  -4 -10 2734.69 553.952   3
   4  -4 -11 8162.03 1006.36   3
   4  -4 -12 19592.4 1565.72   3
   4  -4 -13 84.7585 287.473   3
   4  -4 -14 737.449 413.708   3
   4  -4 -15 92.2945 317.464   3
   4  -4 -16 4170.19 828.608   3
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   3  -4   8 8485.81 764.313   5
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   4   4  -3 53547.3 1379.39   6
   4   4  -3 54086.9 1532.34   3
   4   4  -3 53453.8 1880.87   8
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   5   4   9 26209.7 1651.56   6
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   5  -6  -1 37965.2 1985.40   3
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   5  -6  -2 66912.3 2555.12   3
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   5  -6  -3 50.5538 295.244   3
   5  -6  -4 31479.7 1681.54   3
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   5  -6  -8 23414.2 1558.42   3
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   5  -6  -9 3145.73 630.108   3
   5  -6 -10 3858.28 751.754   3
   5  -6 -11 21972.8 1668.95   3
   5  -6 -12 12736.4 1345.58   3
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   4  -6  -1 11346.2 1026.35   3
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   4  -6  -2 13669.7 1112.86   3
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   4  -6  -3 75671.6 2548.97   3
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   4  -6  -4 71.2942 213.314   3
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   4  -6  -5 5507.90 713.449   3
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   4  -6  -6 32248.7 1680.58   3
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   4  -6  -7-91.3860 219.512   3
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   4  -6  -9 9901.91 1014.53   3
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   3  -6  -4 106223. 2901.31   3
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   3  -6  -6 18614.7 1196.32   3
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   3  -6  -7 58289.6 2169.80   3
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   3  -6  -8 5213.67 700.710   3
   3  -6  -9 3681.11 589.411   3
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   3  -6 -12 9505.63 1089.90   3
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   3  -6 -15 5757.75 939.420   3
   3  -6 -16 5758.31 999.793   3
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   2  -6   9 42794.8 2124.98   5
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   2  -6   8 10851.9 1033.86   5
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   2  -6  -4 26184.1 1315.56   3
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   2  -6  -5 129152. 3054.28   3
  -2   6   5 135344. 3102.41   6
  -2   6   6 23472.9 1242.43   6
   2  -6  -6 21652.7 1212.65   3
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   2  -6  -7 4460.63 572.075   3
  -2   6   8 47943.3 1876.38   6
   2  -6  -8 46509.3 1919.35   3
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   2  -6  -9 10356.6 966.425   3
   2  -6 -10 1175.58 382.254   3
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   2  -6 -11 274.310 231.447   3
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   9  -7   3 5288.25 961.535   7
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   9  -7   2 110.376 326.533   7
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   9  -7   1 3172.91 818.990   7
   9  -7   0 5911.30 1056.65   7
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   9  -7  -2-987.643 582.289   3
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   9  -7  -4 5498.15 971.194   3
   9  -7  -5 6114.91 1000.04   3
   9  -7  -6 541.687 501.655   3
   9  -7  -7 18711.7 1674.80   3
   9  -7  -8 8032.95 1136.16   3
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   4   7   6 55191.5 2110.94   6
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   5   7  -7 66942.6 2821.33   8
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   5   7   5 16939.4 1163.83   6
   5   7   6 10293.1 1026.13   8
   5   7   6 8382.48 851.368   6
   5   7   7 36531.9 1918.80   8
   5   7   7 35601.4 1824.59   6
   5   7   8 10036.6 964.782   8
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   6   7  -8 9301.79 1116.11   8
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   6   7  -6 24346.3 1707.07   8
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   6   7  -3 910.710 387.788   8
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   6   7  -2 2719.39 556.891   8
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   6   7  -1 27382.7 1709.67   8
   6   7  -1 26367.9 1327.36   6
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   6   7   1 44768.9 2168.50   8
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   6   7   2 59577.0 2496.11   8
   6   7   2 59243.3 2049.16   6
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   6   7   3 15851.7 1076.83   6
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   6   7   5 1195.46 411.060   8
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   6   7   5 1141.71 336.366   6
   6   7   6 9388.29 976.771   8
   6   7   6 8673.93 893.057   6
   6   7   7 10993.3 1042.34   8
   6   7   7 10336.3 989.885   6
   6   7   8 16465.3 1255.72   8
   6   7   8 15525.7 1276.16   6
   6   7   9 39808.8 2069.32   6
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   7   7  -8 3113.63 664.835   8
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   7   7  -7 3388.22 685.956   8
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   7   7  -6 956.714 342.528   8
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   7   7  -5 195.428 327.621   8
   7   7  -4 20412.2 1559.66   8
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   7   7  -3 15498.4 1372.56   8
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   7   7  -2 6727.26 909.699   8
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   7   7  -1 198.767 264.838   8
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   7   7   0 18381.9 1415.93   8
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   7   7   1 18488.6 1424.33   8
   7   7   1 17915.0 1107.40   6
   7   7   2 52.7614 319.510   8
   7   7   2 259.513 190.834   6
   7   7   3 36407.2 1685.15   6
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   7   7   4 25669.2 1664.87   8
   7   7   4 24078.1 1421.95   6
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   7   7   5 163.188 231.676   8
   7   7   5 281.179 219.584   6
   7   7   6 1237.40 384.280   8
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   7   7   6 1477.70 432.443   6
   7   7   7 1220.50 341.058   8
   7   7   7 2065.97 499.713   6
   7   7   8 1153.01 275.755   8
   7   7   8 1853.22 496.879   6
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   7   7   9 295.003 287.410   6
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   7   7  10 10593.5 1193.99   6
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   7   7  11 19550.5 1634.05   6
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   7   7  12 3092.35 651.149   6
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   7   7  14 125.174 384.909   6
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   8   7  -6 3144.25 668.739   8
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   8   7  -5 4650.59 795.392   8
   8   7  -4 1985.45 551.353   8
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   8   7  -3 13363.8 1326.36   8
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   8   7  -2 9779.72 1101.91   8
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   8   7  -1 285.563 251.749   8
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   8   7   0-146.976 290.685   8
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   8   7   1 1309.65 427.041   8
   8   7   2 10859.1 1137.46   8
   8   7   3 1641.00 444.564   8
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   8   7   3 2485.85 446.219   6
   8   7   4 7007.20 884.759   8
   8   7   4 6125.23 741.736   6
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   8   7   5 10429.6 1075.97   8
   8   7   5 10046.7 965.740   6
   8   7   6-231.232 292.442   6
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   8   7   6 367.877 286.916   8
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   8   7   7 1013.81 376.377   6
   8   7   7 979.869 369.077   8
   8   7   8 191.937 275.260   8
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   8   7  11 250.882 431.682   6
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   8   7  12 21201.0 1815.49   6
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  -9  -7   6 2674.33 619.564   5
  -9  -7   6 3166.92 778.222   2
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   7   9   6 1198.48 498.869   8
   7   9   6 1273.27 375.302   6
   7   9   7 2865.57 704.901   8
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   9   9   7 10409.4 1275.08   8
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   3  10  -1 9183.03 1008.61   6
   3  10   0-573.303 416.001   6
   3  10   1 22734.4 1557.54   6
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   3  10   3 12588.2 1176.86   6
   3  10   4 5476.86 790.936   6
   3  10   5 731.767 289.285   6
   3  10   6 2448.69 563.081   6
   3  10   7 660.574 281.354   6
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   4  10  -4 3380.51 691.004   8
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   4  10  -3 6225.22 1025.70   8
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   4  10   3 327.844 279.649   6
   4  10   4 1286.54 458.442   6
   4  10   5 21184.6 1534.10   6
   4  10   6 317.184 324.551   6
   4  10   7 3383.75 616.309   6
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   4  10  10 14375.4 1364.41   6
   4  10  11 3659.04 763.253   6
   4  10  12 20961.6 1724.04   6
   4  10  13 22670.7 1822.90   6
   4  10  14 2544.55 694.052   6
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   5  10  -7 1062.08 479.854   8
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   5  10  -6-185.289 373.832   8
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   5  10  -4 29494.5 2171.58   8
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   5  10  -3 7926.77 1124.19   8
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   5  10  -1 1345.66 488.301   8
   5  10  -1 1758.27 434.863   6
   5  10   0-1.59648 449.977   8
   5  10   0 245.851 250.845   6
   5  10   1 5564.38 948.434   8
   5  10   1 4622.53 684.756   6
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   5  10   3 19552.8 1444.66   6
   5  10   4 7076.61 905.361   6
   5  10   5-145.459 314.329   6
   5  10   6 24820.9 1679.75   6
   5  10   7 9603.48 1038.41   6
   5  10   8 1377.89 441.041   6
   5  10   9 301.158 268.541   6
   5  10  10 10329.3 1184.57   6
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   8  10   6 7761.52 1149.58   8
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   8  10   7 12142.7 1451.89   8
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   8  10   8 9742.11 1246.51   8
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   7 -11  -8 2437.12 776.901   3
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   4 -11  -5 24785.6 2040.10   3
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   3 -11 -14 3171.05 779.800   3
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   2 -11  -5 58921.2 2984.73   3
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   2 -11  -6 3602.59 811.332   3
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   0  11   1 13343.5 1335.09   6
   0  11   2 3732.91 735.856   6
   0  11   3 728.075 363.433   6
   0  11   4 1451.27 444.496   6
   0  11   5 7988.06 1076.79   6
   0  11   6 450.842 352.909   6
   0  11   7 18360.8 1597.40   6
   0  11   8 19022.8 1641.92   6
   0  11   9 2550.40 682.789   6
   0  11  10 510.394 445.776   6
   0  11  11 4261.41 808.894   6
   0  11  12 602.524 459.763   6
   0  11  13 1010.50 473.396   6
   0  11  14 2860.10 693.338   6
   0  11  15 6406.03 1078.22   6
   0  11  16 806.060 500.753   6
   1  11  -7 488.597 364.019   6
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   1  11  -5 10534.7 1179.22   6
   1  11  -4 397.021 400.502   6
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   1  11  -1 13877.9 1327.65   6
   1  11   0-968.110 513.711   6
   1  11   1 1699.04 495.647   6
   1  11   2 26764.9 1858.18   6
   1  11   3 1745.16 544.381   6
   1  11   4 4478.39 771.732   6
   1  11   5 1025.01 462.721   6
   1  11   6 16337.5 1514.87   6
   1  11   7 17124.1 1506.78   6
   1  11   8 2255.99 595.810   6
   1  11   9 8225.89 1065.53   6
   1  11  10 14069.5 1412.62   6
   1  11  11 986.912 414.654   6
   1  11  12 1397.46 507.961   6
   1  11  13 1671.32 518.124   6
   1  11  14 15.4509 336.206   6
   1  11  15 1396.73 578.920   6
   2  11  -6 4898.76 814.629   6
   2  11  -5 2646.98 637.202   6
   2  11  -4 11143.8 1209.77   6
   2  11  -3 7447.24 965.336   6
   2  11  -2 923.194 463.335   6
   2  11  -1 5444.46 867.953   6
   2  11   0 7134.27 979.673   6
   2  11   1 921.257 356.235   6
   2  11   2 842.805 455.811   6
   2  11   3 16819.3 1455.73   6
   2  11   4 400.716 290.594   6
   2  11   5 254.721 346.184   6
   2  11   6 15819.4 1449.01   6
   2  11   7 5605.92 892.523   6
   2  11   8 9713.14 1146.85   6
   2  11   9-252.738 435.341   6
   2  11  10 6315.42 948.570   6
   2  11  11 2781.37 655.284   6
   2  11  12-952.265 502.868   6
   2  11  13 1355.94 478.732   6
   2  11  14 335.985 375.214   6
   2  11  15 444.071 412.329   6
   3  11  -6 8452.39 1217.84   8
   3  11  -5 4455.84 908.729   8
   3  11  -4 3004.86 808.709   8
   3  11  -4 2691.09 639.480   6
   3  11  -3 13933.9 1292.69   6
   3  11  -2 4429.42 758.200   6
   3  11  -1 587.411 409.873   6
   3  11   0 11583.3 1192.24   6
   3  11   1 1403.70 465.782   6
   3  11   2 3609.12 659.854   6
   3  11   3 4665.88 789.969   6
   3  11   4 12215.6 1253.96   6
   3  11   5 19267.1 1574.36   6
   3  11   6 3564.19 741.776   6
   3  11   7 9100.25 1064.76   6
   3  11   8 158.206 279.564   6
   3  11   9 398.297 271.977   6
   3  11  10-106.497 297.185   6
   3  11  11 13736.5 1403.61   6
   3  11  12 6760.43 1049.21   6
   3  11  13 597.189 415.231   6
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   3  11  15 309.518 337.289   6
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   4  11  -6 818.634 457.454   8
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   4  11   5 13249.5 1300.99   6
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   5  11  -4 6582.04 1092.19   8
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   5  11   3 3822.04 703.830   6
   5  11   4 3221.65 660.534   6
   5  11   5 4450.93 754.196   6
   5  11   6 11800.1 1227.79   6
   5  11   7 16213.1 1430.66   6
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   8  11   4 6740.90 1183.52   8
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   4 -12  -7 3724.18 852.784   3
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   1  12   5 2021.54 656.914   6
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   3  12  -5 7820.59 1271.42   8
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   3  12   5 24043.5 1875.83   6
   3  12   6 10482.3 1265.39   6
   3  12   7 2823.97 722.558   6
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   5  12   1 4976.53 820.519   6
   5  12   2 3901.62 719.195   6
   5  12   3-226.679 287.195   6
   5  12   4 449.443 378.866   6
   5  12   5 5764.94 922.828   6
   5  12   6 206.304 298.359   6
   5  12   7 9418.67 1186.04   6
   5  12   8 11497.5 1308.38   6
   5  12   9 7432.88 1062.05   6
   5  12  10-417.892 401.147   6
   5  12  11-777.727 513.251   6
   5  12  12 2369.30 712.835   6
   5  12  13 859.471 565.380   6
   6  12  -5 3155.84 870.055   8
   6  12  -4-468.447 464.555   8
   6  12  -3 279.900 373.015   8
   6  12  -2 7178.77 1267.03   8
   6  12  -1 4662.92 1057.50   8
   6  12   0 1508.61 671.348   8
   6  12   1 5319.24 1103.99   8
   6  12   2 11098.5 1571.37   8
   6  12   2 10614.9 1214.79   6
   6  12   3 1365.71 617.147   8
   6  12   3 1565.97 596.705   6
   6  12   4-8.61065 462.779   8
   6  12   4 495.511 320.937   6
   6  12   5-384.605 453.388   8
   6  12   5 39.3513 307.637   6
   6  12   6 4318.24 1117.47   8
   6  12   6 4529.25 808.679   6
   6  12   7 2321.91 846.067   8
   6  12   7 1690.29 579.847   6
   6  12   8 1614.15 787.716   8
   6  12   8 309.520 309.258   6
   6  12   9 3926.71 1038.82   8
   6  12   9 3174.78 683.658   6
   6  12  10 1971.49 451.479   6
   6  12  11 407.624 319.862   6
   6  12  12-282.402 300.336   6
   7  12  -3-108.073 422.611   8
   7  12  -2-382.410 428.265   8
   7  12  -1 1830.76 693.184   8
   7  12   0 4998.46 1100.92   8
   7  12   1 2210.48 707.236   8
   7  12   2 2807.09 883.703   8
   7  12   3 7869.38 1357.35   8
   7  12   4 558.139 469.920   8
   7  12   4 1201.64 481.396   6
   7  12   5 1731.66 635.235   8
   7  12   5 1740.89 564.891   6
   7  12   6 510.098 452.550   8
   7  12   6 1083.16 505.196   6
   7  12   7 2609.44 857.342   8
   7  12   7 1679.63 559.489   6
   7  12   8 2270.84 813.886   8
   7  12   8 2297.58 642.395   6
   7  12   9 709.590 547.888   8
   7  12   9 175.673 340.086   6
   7  12  10 4184.78 908.196   6
   7  12  11 1438.76 606.230   6
   7  12  12 1877.55 698.545   6
   8  12  -1 404.922 462.386   8
   8  12   0 413.692 395.538   8
   8  12   1 4394.77 1029.03   8
   8  12   2 2917.95 828.510   8
   8  12   3 1775.14 718.650   8
   8  12   4 11061.3 1576.66   8
   8  12   5 6385.87 1186.66   8
   8  12   6 966.384 612.285   8
   8  12   6-354.319 397.099   6
   8  12   7 2505.21 827.007   8
   8  12   7 1032.94 436.195   6
   8  12   8-122.213 405.773   8
   8  12   8 341.875 385.131   6
   8  12   9 2259.39 705.564   8
   8  12   9 3131.79 774.747   6
   8  12  10 430.661 399.071   6
   8  12  11 1781.97 615.980   6
   9  12   1-776.768 677.708   8
   9  12   2 2492.38 801.646   8
   9  12   3 7025.52 1270.92   8
   9  12   4 436.447 520.056   8
   9  12   5 5268.42 1115.67   8
   9  12   6 13755.1 1743.57   8
   9  12   7 4944.34 1079.35   8
   9  12   8 682.004 486.170   8
   9  12   8 56.9983 389.739   6
   9  12   9 1049.03 453.880   6
   9  12  10 1227.34 597.339   6
   9  12  11 294.449 457.728   6
  10  12   4 4504.48 980.375   8
  10  12   5-223.745 611.265   8
  10  12   6 344.648 475.755   8
  10  12   7 5557.23 1167.43   8
  10  12   8 1267.31 634.744   8
  10  12  10 1745.73 664.924   6
   5 -13  -7 2465.99 833.829   3
   5 -13  -8-1028.48 676.890   3
  -4  13   4 7328.95 1265.52   6
  -4  13   5-818.387 586.802   6
  -4  13   6-959.849 600.869   6
  -4  13   7 1921.76 655.958   6
  -4  13   8 2563.60 721.343   6
  -4  13   9 1002.61 548.152   6
  -3  13   2 494.161 533.021   6
  -3  13   3 2202.31 735.317   6
  -3  13   4 4919.20 1022.29   6
  -3  13   5 7773.95 1236.94   6
  -3  13   6 1955.93 707.938   6
  -3  13   7 1064.21 609.355   6
  -3  13   8 15614.3 1722.60   6
  -3  13   9 8759.44 1340.66   6
  -3  13  10 733.584 506.750   6
  -2  13   0 12113.8 1466.44   6
  -2  13   1 894.698 519.763   6
  -2  13   2 667.012 549.205   6
  -2  13   3 2542.57 834.268   6
  -2  13   4 1245.65 597.134   6
  -2  13   5-145.785 469.994   6
  -2  13   6-127.572 393.899   6
  -2  13   7 7054.08 1166.13   6
  -2  13   8 2827.19 744.989   6
  -2  13   9 3591.14 908.532   6
  -2  13  10 10277.7 1382.91   6
  -2  13  11 4077.44 873.684   6
  -1  13  -1 768.921 535.774   6
  -1  13   0 2783.04 770.649   6
  -1  13   1 8657.88 1277.52   6
  -1  13   2 1627.01 649.236   6
  -1  13   3 839.102 476.822   6
  -1  13   4 6201.71 1128.73   6
  -1  13   5 1394.61 660.375   6
  -1  13   6 520.576 509.513   6
  -1  13   7 404.620 492.881   6
  -1  13   8 6636.01 1090.88   6
  -1  13   9 855.082 459.897   6
  -1  13  10 490.306 477.256   6
  -1  13  11 5631.38 1035.26   6
  -1  13  12 1885.07 639.481   6
   0  13  -3-388.144 458.309   6
   0  13  -2-392.795 387.034   6
   0  13  -1 738.305 486.103   6
   0  13   0 3210.61 814.185   6
   0  13   1 2837.71 765.680   6
   0  13   2 5440.78 992.076   6
   0  13   3 4659.96 943.435   6
   0  13   4-20.2748 329.908   6
   0  13   5 7415.30 1138.05   6
   0  13   6 2985.23 754.720   6
   0  13   7-299.550 464.264   6
   0  13   8 2971.47 812.586   6
   0  13   9 9462.90 1299.71   6
   0  13  10 3323.87 845.594   6
   0  13  11 172.065 372.328   6
   0  13  12 3896.22 863.990   6
   1  13  -4 373.806 346.758   6
   1  13  -3 286.830 320.489   6
   1  13  -2 1022.16 462.016   6
   1  13  -1 273.512 305.867   6
   1  13   0 3457.44 773.344   6
   1  13   1 1470.44 578.357   6
   1  13   2-880.804 523.062   6
   1  13   3 5531.29 949.458   6
   1  13   4 13753.0 1513.99   6
   1  13   5 330.879 489.369   6
   1  13   6 4297.90 881.425   6
   1  13   7 5353.80 970.823   6
   1  13   8 475.998 380.823   6
   1  13   9 2528.68 673.245   6
   1  13  10 2362.76 705.227   6
   1  13  11 1141.34 555.806   6
   1  13  12 928.161 479.897   6
   2  13  -4 850.177 447.690   6
   2  13  -3 8908.85 1187.37   6
   2  13  -2 5495.27 929.695   6
   2  13  -1 824.537 473.245   6
   2  13   0 5773.41 982.411   6
   2  13   1 1310.32 519.081   6
   2  13   2 54.0770 334.972   6
   2  13   3-558.957 452.182   6
   2  13   4 4805.45 923.351   6
   2  13   5 13609.7 1515.41   6
   2  13   6 1996.89 632.728   6
   2  13   7 3292.05 819.188   6
   2  13   8 612.119 484.585   6
   2  13   9 467.315 442.937   6
   2  13  10-261.981 411.228   6
   2  13  11 2692.20 739.230   6
   2  13  12 1162.89 556.623   6
   3  13  -4 74.0778 404.962   8
   3  13  -3 261.028 386.099   6
   3  13  -2 11995.6 1336.22   6
   3  13  -1 11507.5 1297.26   6
   3  13   0 5485.55 947.616   6
   3  13   1-131.839 282.564   6
   3  13   2 1625.75 562.208   6
   3  13   3-247.636 354.715   6
   3  13   4 1394.86 625.262   6
   3  13   5 7419.34 1127.99   6
   3  13   6 13534.5 1492.46   6
   3  13   7 5625.80 1002.51   6
   3  13   8 1328.04 589.492   6
   3  13   9 568.126 433.429   6
   3  13  10 11.4326 302.328   6
   3  13  11 532.214 392.911   6
   3  13  12 746.781 449.957   6
   4  13  -3 1290.97 698.255   8
   4  13  -2 1730.90 826.361   8
   4  13  -1 2303.95 609.133   6
   4  13   0 5195.91 872.796   6
   4  13   1 9013.44 1151.88   6
   4  13   2 1674.63 576.037   6
   4  13   3-604.201 363.964   6
   4  13   4-48.0177 358.638   6
   4  13   5 2282.13 709.185   6
   4  13   6 1439.53 584.616   6
   4  13   7 13466.4 1478.93   6
   4  13   8 5717.13 1006.32   6
   4  13   9 2237.74 666.575   6
   4  13  10 1177.62 459.422   6
   4  13  11-126.898 348.443   6
   5  13  -2 6126.74 1237.67   8
   5  13  -1 1054.65 659.056   8
   5  13   0 1117.32 663.158   8
   5  13   1 5956.72 1266.89   8
   5  13   1 4705.03 852.378   6
   5  13   2 10092.1 1206.41   6
   5  13   3-935.251 502.856   6
   5  13   4 723.732 422.543   6
   5  13   5 589.153 462.630   6
   5  13   6 616.891 447.489   6
   5  13   7-91.4689 329.981   6
   5  13   8 5844.80 1008.71   6
   5  13   9 2361.20 648.039   6
   5  13  10 1992.22 579.589   6
   5  13  11-70.1119 336.759   6
   6  13  -1 3804.62 968.869   8
   6  13   0 5189.89 1220.24   8
   6  13   1 313.106 453.457   8
   6  13   2 5029.28 1197.17   8
   6  13   2 5932.15 1005.17   6
   6  13   3 7682.31 1453.37   8
   6  13   3 9044.24 1189.54   6
   6  13   4-1178.30 785.370   8
   6  13   4 232.517 395.412   6
   6  13   5 348.807 525.666   8
   6  13   5 2194.04 655.471   6
   6  13   6 1133.92 691.895   8
   6  13   6 2014.30 615.567   6
   6  13   7-398.697 575.046   8
   6  13   7 108.757 357.589   6
   6  13   8 274.460 495.482   8
   6  13   8-19.0244 335.350   6
   6  13   9 2092.50 896.063   8
   6  13   9 897.295 430.355   6
   6  13  10 3076.59 1033.22   8
   6  13  10 2658.49 715.536   6
   6  13  11-240.254 555.564   6
   7  13   1 9327.22 1562.78   8
   7  13   2 651.893 716.638   8
   7  13   3 5689.49 1291.83   8
   7  13   4 8386.81 1464.75   8
   7  13   4 11130.0 1297.55   6
   7  13   5 322.351 609.556   8
   7  13   5 1397.09 518.309   6
   7  13   6 885.111 529.947   8
   7  13   6 2079.04 637.344   6
   7  13   7 499.384 514.915   8
   7  13   7 717.829 390.906   6
   7  13   8-374.779 555.387   8
   7  13   8-0.28118 348.210   6
   7  13   9 246.422 497.783   8
   7  13   9-346.691 405.168   6
   7  13  10 1151.82 550.796   6
   8  13   3 1257.28 661.309   8
   8  13   4 169.063 548.993   8
   8  13   5 13612.1 1882.47   8
   8  13   6 1624.11 761.817   8
   8  13   6-26.2199 445.278   6
   8  13   7 613.539 507.665   8
   8  13   7-472.048 438.323   6
   8  13   8 169.253 454.471   8
   8  13   8-499.462 532.888   6
   8  13   9 584.335 582.847   8
   8  13   9 620.111 394.117   6
   8  13  10 1655.78 588.326   6
   9  13   6 9724.37 1605.49   8
   9  13   7 4852.36 1159.82   8
   9  13   8 2055.42 803.064   8
   9  13   8 3270.13 821.253   6
   9  13   9-287.808 416.595   6
   0  14   2 1876.63 634.240   6
   0  14   3 7239.33 1238.14   6
   0  14   4 4043.47 960.395   6
   0  14   5 1748.99 685.752   6
   0  14   6 3655.92 902.362   6
   0  14   7 2149.89 693.284   6
   0  14   8-173.051 407.745   6
   1  14   1 26.3491 381.281   6
   1  14   2-158.941 349.312   6
   1  14   3-455.208 387.991   6
   1  14   4 8013.65 1208.07   6
   1  14   5 4706.21 972.864   6
   1  14   6-47.2698 395.383   6
   1  14   7 985.462 476.470   6
   1  14   8 1051.01 568.884   6
   2  14   0 748.428 481.484   6
   2  14   1 2303.78 715.736   6
   2  14   2 434.698 396.755   6
   2  14   3 1996.40 644.387   6
   2  14   4 617.034 502.471   6
   2  14   5 4035.98 941.546   6
   2  14   6 2123.82 621.147   6
   2  14   7 835.975 471.943   6
   2  14   8 4854.51 1011.02   6
   2  14   9 514.012 519.509   6
   3  14  -2 438.164 469.150   6
   3  14  -1 8924.04 1222.34   6
   3  14   0 7748.24 1162.91   6
   3  14   1 1907.33 664.315   6
   3  14   2 6889.70 1109.16   6
   3  14   3 5819.46 1029.33   6
   3  14   4-272.591 353.446   6
   3  14   5-316.900 336.186   6
   3  14   6 1621.65 638.258   6
   3  14   7 6812.58 1144.47   6
   3  14   8 1213.92 599.537   6
   3  14   9 2710.99 818.113   6
   4  14   0 335.847 383.912   6
   4  14   1 8757.03 1213.07   6
   4  14   2 8064.87 1162.86   6
   4  14   3-86.6580 399.498   6
   4  14   4-83.6291 465.142   6
   4  14   5 867.170 533.051   6
   4  14   6 1824.19 670.677   6
   4  14   7 5344.80 1017.53   6
   4  14   8 9596.22 1347.88   6
   4  14   9 1096.76 547.260   6
   5  14   1 932.914 498.443   6
   5  14   2 5339.30 948.995   6
   5  14   3 936.542 469.792   6
   5  14   4 2141.80 674.791   6
   5  14   5 1118.84 585.878   6
   5  14   6 781.997 519.115   6
   5  14   7-182.302 340.488   6
   5  14   8 1493.74 586.907   6
   5  14   9 3113.13 785.108   6
   6  14   3 7559.97 1120.69   6
   6  14   4 7416.06 1154.41   6
   6  14   5 872.580 620.825   8
   6  14   5 664.617 494.904   6
   6  14   6 2836.59 1061.42   8
   6  14   6 4405.81 942.041   6
   6  14   7 370.234 492.319   8
   6  14   7 266.872 354.366   6
   6  14   8-179.704 539.639   8
   6  14   8-145.862 333.744   6
   6  14   9-528.135 756.683   8
   6  14  10 829.253 671.756   8
   7  14   5 6677.93 1101.47   6
   7  14   6-52.6554 383.381   6
   7  14   7 172.078 375.001   6
   7  14   8-311.297 578.166   8
   7  14   8-614.428 529.640   6
   7  14   9-202.476 593.797   8
   8  14   7-351.583 542.431   6
   0   0   0    0.00    0.00   0 
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Na1 Na 0.6981(3) 0.2516(3) 0.5551(2) 0.0732(9) Uani 1 1 d .
Ni1 Ni 0.75793(5) 0.18953(6) 0.79672(4) 0.0274(2) Uani 1 1 d .
Ni2 Ni 0.60588(5) 0.00858(6) 0.92201(4) 0.0277(2) Uani 1 1 d .
C21A C 0.8173(6) 0.4879(6) 0.3897(4) 0.0459(15) Uani 1 1 d .
H21A H 0.7771 0.5717 0.3720 0.069 Uiso 1 1 d R
H21B H 0.7894 0.4446 0.3502 0.069 Uiso 1 1 d R
H21C H 0.9008 0.4870 0.3796 0.069 Uiso 1 1 d R
C2A C 0.8057(5) 0.4918(5) 0.5572(4) 0.0344(12) Uani 1 1 d .
C1A C 0.7620(5) 0.4397(5) 0.6512(4) 0.0351(12) Uani 1 1 d .
C6A C 0.7691(5) 0.4993(5) 0.7208(4) 0.0340(12) Uani 1 1 d .
C5A C 0.8220(5) 0.6057(5) 0.6991(4) 0.0402(14) Uani 1 1 d .
H5A H 0.8256 0.6443 0.7469 0.048 Uiso 1 1 calc R
C4A C 0.8687(5) 0.6540(5) 0.6078(5) 0.0402(14) Uani 1 1 d .
C17A C 0.9313(6) 0.7664(6) 0.5846(5) 0.0533(17) Uani 1 1 d .
H17A H 0.9235 0.7990 0.6392 0.080 Uiso 1 1 d R
H17B H 0.8960 0.8284 0.5283 0.080 Uiso 1 1 d R
H17C H 1.0135 0.7426 0.5718 0.080 Uiso 1 1 d R
C3A C 0.8592(5) 0.5956(5) 0.5364(4) 0.0401(14) Uani 1 1 d .
H3A H 0.8894 0.6272 0.4742 0.048 Uiso 1 1 calc R
C7A C 0.7223(5) 0.4420(5) 0.8216(4) 0.0346(12) Uani 1 1 d .
H7A1 H 0.7270 0.4961 0.8612 0.042 Uiso 1 1 calc R
H7A2 H 0.6395 0.4370 0.8168 0.042 Uiso 1 1 calc R
C31A C 0.7390(5) 0.2808(6) 0.9722(4) 0.0387(13) Uani 1 1 d .
H31A H 0.7569 0.3357 1.0062 0.058 Uiso 1 1 d R
H31B H 0.7746 0.1979 1.0053 0.058 Uiso 1 1 d R
H31C H 0.6548 0.2852 0.9705 0.058 Uiso 1 1 d R
C8A C 0.9161(5) 0.3158(5) 0.8753(4) 0.0358(12) Uani 1 1 d .
H8A1 H 0.9474 0.2568 0.9356 0.043 Uiso 1 1 calc R
H8A2 H 0.9301 0.3967 0.8750 0.043 Uiso 1 1 calc R
C9A C 0.9811(5) 0.2820(5) 0.7902(4) 0.0341(12) Uani 1 1 d .
H9A1 H 0.9638 0.3500 0.7312 0.041 Uiso 1 1 calc R
H9A2 H 1.0657 0.2677 0.8011 0.041 Uiso 1 1 calc R
C32A C 0.9829(5) 0.1563(6) 0.6803(4) 0.0378(13) Uani 1 1 d .
H32A H 0.9369 0.2204 0.6311 0.057 Uiso 1 1 d R
H32B H 0.9709 0.0772 0.6767 0.057 Uiso 1 1 d R
H32C H 1.0652 0.1634 0.6700 0.057 Uiso 1 1 d R
C10A C 1.0094(4) 0.0594(5) 0.8526(4) 0.0312(12) Uani 1 1 d .
H10A H 1.0053 0.0782 0.9143 0.037 Uiso 1 1 calc R
H10B H 1.0921 0.0473 0.8337 0.037 Uiso 1 1 calc R
C11A C 0.9628(4) -0.0600(5) 0.8681(4) 0.0290(11) Uani 1 1 d .
C16A C 0.8489(4) -0.0666(4) 0.9070(3) 0.0262(11) Uani 1 1 d .
C15A C 0.8121(4) -0.1835(5) 0.9357(4) 0.0284(11) Uani 1 1 d .
C14A C 0.8824(5) -0.2868(5) 0.9193(4) 0.0321(12) Uani 1 1 d .
H14A H 0.8548 -0.3619 0.9373 0.039 Uiso 1 1 calc R
C13A C 0.9943(5) -0.2783(5) 0.8760(4) 0.0305(11) Uani 1 1 d .
C18A C 1.0708(5) -0.3895(5) 0.8564(5) 0.0403(13) Uani 1 1 d .
H18A H 1.0461 -0.3998 0.7972 0.060 Uiso 1 1 d R
H18B H 1.0629 -0.4618 0.9096 0.060 Uiso 1 1 d R
H18C H 1.1519 -0.3773 0.8502 0.060 Uiso 1 1 d R
C12A C 1.0334(4) -0.1640(5) 0.8519(4) 0.0311(11) Uani 1 1 d .
H12A H 1.1082 -0.1571 0.8243 0.037 Uiso 1 1 calc R
C41A C 0.6476(6) -0.2894(6) 0.9958(6) 0.0532(18) Uani 1 1 d .
H41A H 0.6399 -0.3048 0.9347 0.080 Uiso 1 1 d R
H41B H 0.5707 -0.2763 1.0247 0.080 Uiso 1 1 d R
H41C H 0.6957 -0.3591 1.0387 0.080 Uiso 1 1 d R
N1A N 0.7858(4) 0.3171(4) 0.8721(3) 0.0311(10) Uani 1 1 d .
N2A N 0.9456(4) 0.1687(4) 0.7775(3) 0.0287(9) Uani 1 1 d .
O2A O 0.7942(4) 0.4288(4) 0.4904(3) 0.0414(10) Uani 1 1 d .
O1A O 0.7170(3) 0.3346(3) 0.6715(3) 0.0356(9) Uani 1 1 d .
O3A O 0.7768(3) 0.0330(3) 0.9175(2) 0.0284(8) Uani 1 1 d .
O4A O 0.7017(3) -0.1822(3) 0.9800(3) 0.0312(8) Uani 1 1 d .
C1B C 0.6684(5) 0.0018(5) 0.7197(4) 0.0323(12) Uani 1 1 d .
C2B C 0.6503(6) -0.0503(6) 0.6382(4) 0.0462(15) Uani 1 1 d .
H2B1 H 0.6921 -0.0099 0.5811 0.069 Uiso 1 1 d R
H2B2 H 0.5674 -0.0368 0.6242 0.069 Uiso 1 1 d R
H2B3 H 0.6798 -0.1373 0.6573 0.069 Uiso 1 1 d R
O1B O 0.7311(3) 0.0855(3) 0.7047(3) 0.0326(8) Uani 1 1 d .
O2B O 0.6154(3) -0.0432(3) 0.7985(3) 0.0336(8) Uani 1 1 d .
N1N N 0.5778(4) 0.1947(4) 0.8439(3) 0.0321(10) Uani 1 1 d .
N2N N 0.4953(5) 0.2448(5) 0.7946(4) 0.0495(14) Uani 1 1 d .
N3N N 0.4170(7) 0.2967(11) 0.7465(7) 0.122(4) Uani 1 1 d .
N4N N 0.5663(4) 0.0267(4) 1.0601(3) 0.0325(10) Uani 1 1 d .
N5N N 0.6255(4) 0.0336(5) 1.1225(3) 0.0351(11) Uani 1 1 d .
N6N N 0.6816(5) 0.0440(7) 1.1811(4) 0.0662(18) Uani 1 1 d .
C1M C 0.420(2) 0.207(2) 0.5269(19) 0.260(12) Uiso 1 1 d U
H1M1 H 0.4594 0.1484 0.4952 0.390 Uiso 1 1 calc R
H1M2 H 0.3541 0.2572 0.4881 0.390 Uiso 1 1 calc R
H1M3 H 0.3915 0.1634 0.5898 0.390 Uiso 1 1 calc R
O1M O 0.5078(10) 0.2903(10) 0.5394(8) 0.154(4) Uiso 1 1 d U
H1O1 H 0.4830 0.2912 0.5950 0.185 Uiso 1 1 d R
C2M C 0.8123(12) 0.0879(10) 0.4034(8) 0.111(4) Uani 1 1 d .
H2M1 H 0.8552 0.0440 0.4622 0.167 Uiso 1 1 d R
H2M2 H 0.8670 0.1161 0.3517 0.167 Uiso 1 1 d R
H2M3 H 0.7678 0.0339 0.3864 0.167 Uiso 1 1 d R
O2M O 0.7355(8) 0.1886(6) 0.4177(5) 0.101(2) Uani 1 1 d D
H2M H 0.6638 0.2100 0.3889 0.121 Uiso 1 1 d RD
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'
Na Na 0.0362 0.0249 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1M Na1 O1A 100.0(3) . .
O1M Na1 O2M 95.5(4) . .
O1A Na1 O2M 161.2(3) . .
O1M Na1 O2A 114.2(3) . .
O1A Na1 O2A 70.71(16) . .
O2M Na1 O2A 93.3(2) . .
O1M Na1 O1B 104.3(3) . .
O1A Na1 O1B 72.70(16) . .
O2M Na1 O1B 113.7(2) . .
O2A Na1 O1B 130.3(2) . .
O1M Na1 C1A 106.0(3) . .
O1A Na1 C1A 22.00(14) . .
O2M Na1 C1A 141.4(3) . .
O2A Na1 C1A 48.78(15) . .
O1B Na1 C1A 91.91(16) . .
O1M Na1 Ni1 107.5(3) . .
O1A Na1 Ni1 35.47(11) . .
O2M Na1 Ni1 146.2(2) . .
O2A Na1 Ni1 99.19(14) . .
O1B Na1 Ni1 37.37(10) . .
C1A Na1 Ni1 54.84(11) . .
O1A Ni1 O3A 171.08(15) . .
O1A Ni1 O1B 82.13(15) . .
O3A Ni1 O1B 91.54(14) . .
O1A Ni1 N1N 93.08(16) . .
O3A Ni1 N1N 80.64(15) . .
O1B Ni1 N1N 90.38(16) . .
O1A Ni1 N2A 96.64(16) . .
O3A Ni1 N2A 90.16(15) . .
O1B Ni1 N2A 95.23(16) . .
N1N Ni1 N2A 169.35(17) . .
O1A Ni1 N1A 89.96(16) . .
O3A Ni1 N1A 96.54(16) . .
O1B Ni1 N1A 171.86(15) . .
N1N Ni1 N1A 91.97(17) . .
N2A Ni1 N1A 83.72(17) . .
O1A Ni1 Na1 38.09(12) . .
O3A Ni1 Na1 135.70(12) . .
O1B Ni1 Na1 44.21(11) . .
N1N Ni1 Na1 95.30(14) . .
N2A Ni1 Na1 95.03(13) . .
N1A Ni1 Na1 127.75(13) . .
O3A Ni2 O2B 95.27(14) . .
O3A Ni2 N4N 174.69(16) . 2_657
O2B Ni2 N4N 88.04(16) . 2_657
O3A Ni2 N4N 97.07(16) . .
O2B Ni2 N4N 164.68(17) . .
N4N Ni2 N4N 79.0(2) 2_657 .
O3A Ni2 N1N 83.43(16) . .
O2B Ni2 N1N 92.11(17) . .
N4N Ni2 N1N 100.64(18) 2_657 .
N4N Ni2 N1N 98.28(18) . .
O3A Ni2 O4A 77.00(13) . .
O2B Ni2 O4A 81.01(15) . .
N4N Ni2 O4A 99.47(16) 2_657 .
N4N Ni2 O4A 92.94(16) . .
N1N Ni2 O4A 158.49(15) . .
C3A C2A O2A 124.0(5) . .
C3A C2A C1A 120.9(5) . .
O2A C2A C1A 115.1(5) . .
O1A C1A C6A 122.2(5) . .
O1A C1A C2A 120.0(5) . .
C6A C1A C2A 117.9(5) . .
O1A C1A Na1 37.9(2) . .
C6A C1A Na1 159.9(4) . .
C2A C1A Na1 82.2(4) . .
C1A C6A C5A 121.0(5) . .
C1A C6A C7A 117.3(5) . .
C5A C6A C7A 121.6(5) . .
C4A C5A C6A 120.9(6) . .
C5A C4A C3A 118.2(6) . .
C5A C4A C17A 121.3(6) . .
C3A C4A C17A 120.4(5) . .
C2A C3A C4A 121.0(5) . .
N1A C7A C6A 114.5(4) . .
N1A C8A C9A 112.2(5) . .
N2A C9A C8A 111.0(4) . .
N2A C10A C11A 115.3(4) . .
C16A C11A C12A 120.5(5) . .
C16A C11A C10A 117.5(5) . .
C12A C11A C10A 121.9(4) . .
O3A C16A C11A 121.8(4) . .
O3A C16A C15A 120.8(4) . .
C11A C16A C15A 117.5(4) . .
O4A C15A C14A 125.2(5) . .
O4A C15A C16A 113.0(4) . .
C14A C15A C16A 121.8(4) . .
C15A C14A C13A 120.4(5) . .
C14A C13A C12A 117.9(5) . .
C14A C13A C18A 121.0(5) . .
C12A C13A C18A 121.1(5) . .
C11A C12A C13A 121.8(5) . .
C31A N1A C7A 107.6(4) . .
C31A N1A C8A 109.2(4) . .
C7A N1A C8A 111.6(4) . .
C31A N1A Ni1 110.6(3) . .
C7A N1A Ni1 109.7(3) . .
C8A N1A Ni1 108.1(3) . .
C32A N2A C9A 110.3(4) . .
C32A N2A C10A 107.9(4) . .
C9A N2A C10A 107.6(4) . .
C32A N2A Ni1 112.3(3) . .
C9A N2A Ni1 105.9(3) . .
C10A N2A Ni1 112.7(3) . .
C2A O2A C21A 117.9(5) . .
C2A O2A Na1 114.0(3) . .
C21A O2A Na1 126.8(4) . .
C1A O1A Ni1 122.8(3) . .
C1A O1A Na1 120.1(3) . .
Ni1 O1A Na1 106.43(18) . .
C16A O3A Ni2 110.7(3) . .
C16A O3A Ni1 116.7(3) . .
Ni2 O3A Ni1 95.53(15) . .
C15A O4A C41A 117.3(4) . .
C15A O4A Ni2 106.1(3) . .
C41A O4A Ni2 123.4(4) . .
O1B C1B O2B 125.6(5) . .
O1B C1B C2B 119.3(5) . .
O2B C1B C2B 115.1(5) . .
C1B O1B Ni1 128.5(3) . .
C1B O1B Na1 116.9(3) . .
Ni1 O1B Na1 98.42(16) . .
C1B O2B Ni2 128.0(4) . .
N2N N1N Ni2 124.6(4) . .
N2N N1N Ni1 125.4(4) . .
Ni2 N1N Ni1 92.46(18) . .
N3N N2N N1N 177.8(9) . .
N5N N4N Ni2 125.3(4) . 2_657
N5N N4N Ni2 132.7(4) . .
Ni2 N4N Ni2 101.0(2) 2_657 .
N6N N5N N4N 178.0(7) . .
C1M O1M Na1 130.2(12) . .
C2M O2M Na1 130.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O1M 2.165(11) .
Na1 O1A 2.199(5) .
Na1 O2M 2.295(6) .
Na1 O2A 2.398(5) .
Na1 O1B 2.410(5) .
Na1 C1A 3.098(7) .
Na1 Ni1 3.420(3) .
Ni1 O1A 2.069(4) .
Ni1 O3A 2.084(3) .
Ni1 O1B 2.098(4) .
Ni1 N1N 2.133(4) .
Ni1 N2A 2.136(4) .
Ni1 N1A 2.142(4) .
Ni2 O3A 2.023(3) .
Ni2 O2B 2.027(4) .
Ni2 N4N 2.070(5) 2_657
Ni2 N4N 2.075(4) .
Ni2 N1N 2.078(5) .
Ni2 O4A 2.215(4) .
C21A O2A 1.434(7) .
C2A C3A 1.381(8) .
C2A O2A 1.389(7) .
C2A C1A 1.405(8) .
C1A O1A 1.341(7) .
C1A C6A 1.385(8) .
C6A C5A 1.403(8) .
C6A C7A 1.510(7) .
C5A C4A 1.379(8) .
C4A C3A 1.403(9) .
C4A C17A 1.527(8) .
C7A N1A 1.484(7) .
C31A N1A 1.470(7) .
C8A N1A 1.496(7) .
C8A C9A 1.511(8) .
C9A N2A 1.494(7) .
C32A N2A 1.478(7) .
C10A N2A 1.500(6) .
C10A C11A 1.508(7) .
C11A C16A 1.397(7) .
C11A C12A 1.398(7) .
C16A O3A 1.335(6) .
C16A C15A 1.413(7) .
C15A O4A 1.384(6) .
C15A C14A 1.391(7) .
C14A C13A 1.400(7) .
C13A C12A 1.401(7) .
C13A C18A 1.512(7) .
C41A O4A 1.427(7) .
C1B O1B 1.261(7) .
C1B O2B 1.263(6) .
C1B C2B 1.506(8) .
N1N N2N 1.174(7) .
N2N N3N 1.134(9) .
N4N N5N 1.186(7) .
N4N Ni2 2.070(5) 2_657
N5N N6N 1.136(7) .
C1M O1M 1.56(2) .
C2M O2M 1.391(12) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.195 0.367 0.833 10 0 ' '
2 0.225 0.208 0.684 14 0 ' '
3 0.500 0.500 1.000 207 31 ' '
4 0.774 0.792 0.316 14 -1 ' '
5 0.807 0.635 0.166 10 -1 ' '
