#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:24:30 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063449.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_7063449
loop_
_publ_author_name
'Tesfaye, Dawit'
'Gebrezgiabher, Mamo'
'Braun, Jonas'
'Sani, Taju'
'Gismelseed, Abbasher'
'Hochdörffer, Tim'
'Schünemann, Volker'
'Kuchár, Juraj'
'Černák, Juraj'
'Anson, Christopher E.'
'Thomas, Madhu'
'Powell, Annie K.'
_publ_section_title
;
 Spin crossover behaviour of asymmetrical iron(iii) Schiff base complexes
 from ethylenediamine
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17616
_journal_page_last               17622
_journal_paper_doi               10.1039/D4NJ03532A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C18 H22 Fe N5 O5'
_chemical_formula_weight         444.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.837(3)
_cell_angle_beta                 92.565(3)
_cell_angle_gamma                97.079(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5094(4)
_cell_length_b                   9.7005(4)
_cell_length_c                   10.5055(5)
_cell_measurement_reflns_used    5430
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.6830
_cell_measurement_theta_min      3.3880
_cell_volume                     960.54(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 38.46 (release 23-01-2017))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'DIAMOND v4.6.8 (Brandenburg, 2007)'
_computing_publication_material  'WinGX v2023.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12484
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.986
_diffrn_reflns_theta_min         2.901
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       prism
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.586
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.203
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0487P)²+0.2287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3388
_reflns_number_total             4498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03532a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7063447--7063449.cif.'
_cod_database_code               7063449
_shelx_shelxl_version_number     2019/3
_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_res_file
;
TITL shelxt_a.res in P-1
    shelx.res
    created by SHELXL-2019/3 at 17:08:08 on 23-Sep-2024
CELL  0.71073   9.5094   9.7005  10.5055   90.837   92.565   97.079
ZERR     2.00   0.0004   0.0004   0.0005    0.003    0.003    0.003
LATT   1
SFAC  C    H    N    O    FE
UNIT  36 44 10 10 2
MERG   2
EQIV $1 -x+2, -y+1, -z+1
HTAB C10 O5_$1
EQIV $2 x, y, z-1
HTAB C12 O3_$2
EQIV $3 -x+1, -y+1, -z+1
HTAB N1 N5_$3
HTAB N1 O3_$3
EQIV $4 x, y-1, z-1
HTAB N1 O3_$4
HTAB N1 O4_$4
HTAB N3 O5_$1
FMAP   2
PLAN   20
ACTA    52.00
BOND $H
LIST   4
L.S.  10
TEMP  -100.00
WGHT    0.048700    0.228700
FVAR       4.49904
C1    1    0.488745   -0.013351    0.230584    11.00000    0.03254    0.04133 =
         0.04432    0.00421    0.00015   -0.00155
AFIX  23
H1A   2    0.429746   -0.084835    0.176716    11.00000   -1.20000
H1B   2    0.425220    0.037764    0.280478    11.00000   -1.20000
AFIX   0
C2    1    0.589089   -0.080793    0.319036    11.00000    0.04560    0.02934 =
         0.04198    0.00569   -0.00335   -0.00064
AFIX  23
H2A   2    0.535550   -0.131959    0.385978    11.00000   -1.20000
H2B   2    0.638052   -0.147471    0.270580    11.00000   -1.20000
AFIX   0
C3    1    0.754105    0.005679    0.485190    11.00000    0.03567    0.02313 =
         0.03228    0.00758    0.00711    0.00730
C4    1    0.860854    0.097032    0.554801    11.00000    0.03080    0.02587 =
         0.02822    0.00297    0.00521    0.01104
C5    1    0.909905    0.054346    0.673686    11.00000    0.04917    0.02933 =
         0.03008    0.00539    0.00116    0.01151
AFIX  43
H5    2    0.871144   -0.033201    0.704372    11.00000   -1.20000
AFIX   0
C6    1    1.011732    0.134560    0.746988    11.00000    0.05400    0.03901 =
         0.03063   -0.00097   -0.00586    0.01968
AFIX  43
H6    2    1.042406    0.103915    0.827898    11.00000   -1.20000
AFIX   0
C7    1    1.069817    0.262055    0.701069    11.00000    0.03413    0.04194 =
         0.04294   -0.00777   -0.00608    0.01097
AFIX  43
H7    2    1.142374    0.317717    0.750234    11.00000   -1.20000
AFIX   0
C8    1    1.023255    0.308255    0.585283    11.00000    0.03347    0.03369 =
         0.04074    0.00313    0.00550    0.00215
AFIX  43
H8    2    1.063645    0.395965    0.556176    11.00000   -1.20000
AFIX   0
C9    1    0.917670    0.228699    0.509581    11.00000    0.02806    0.02790 =
         0.02794    0.00439    0.00686    0.00930
C10   1    0.869713    0.271227    0.028454    11.00000    0.03688    0.03812 =
         0.03339    0.00620    0.01069    0.01148
AFIX  23
H10A  2    0.788204    0.232915   -0.028689    11.00000   -1.20000
H10B  2    0.957061    0.276448   -0.020022    11.00000   -1.20000
AFIX   0
C11   1    0.848334    0.413685    0.078021    11.00000    0.03113    0.03182 =
         0.03810    0.00958    0.01332    0.00716
AFIX  23
H11A  2    0.935098    0.457116    0.125679    11.00000   -1.20000
H11B  2    0.827315    0.474215    0.006344    11.00000   -1.20000
AFIX   0
C12   1    0.633835    0.479523    0.151241    11.00000    0.03156    0.02240 =
         0.02646    0.00476    0.00248    0.00445
C13   1    0.513913    0.480048    0.227890    11.00000    0.03010    0.02388 =
         0.02791    0.00078    0.00348    0.00369
C14   1    0.423798    0.582917    0.204257    11.00000    0.03562    0.02991 =
         0.03961    0.00677    0.00551    0.00947
AFIX  43
H14   2    0.441919    0.644080    0.135464    11.00000   -1.20000
AFIX   0
C15   1    0.311492    0.596892    0.277441    11.00000    0.04376    0.03560 =
         0.06106    0.01104    0.01686    0.01758
AFIX  43
H15   2    0.251529    0.666504    0.260397    11.00000   -1.20000
AFIX   0
C17   1    0.370213    0.404323    0.402922    11.00000    0.05932    0.03740 =
         0.05564    0.01489    0.03147    0.01851
AFIX  43
H17   2    0.349649    0.344075    0.471945    11.00000   -1.20000
AFIX   0
C16   1    0.287028    0.506279    0.377952    11.00000    0.05466    0.04636 =
         0.07270    0.01549    0.04100    0.01901
AFIX  43
H16   2    0.210045    0.515890    0.430634    11.00000   -1.20000
AFIX   0
C18   1    0.484995    0.386887    0.328922    11.00000    0.04199    0.02373 =
         0.03511    0.00336    0.01236    0.00785
N1    3    0.576737    0.083362    0.150307    11.00000    0.03159    0.04348 =
         0.03063    0.00746    0.00126    0.01065
AFIX  23
H1C   2    0.520817    0.134505    0.102642    11.00000   -1.20000
H1D   2    0.626327    0.035143    0.096754    11.00000   -1.20000
AFIX   0
N4    3    0.728954    0.395905    0.162141    11.00000    0.02933    0.02480 =
         0.02833    0.00344    0.00694    0.00558
N3    3    0.881769    0.182055    0.140248    11.00000    0.03119    0.02892 =
         0.04076    0.00637    0.00487    0.01133
AFIX  23
H3C   2    0.970109    0.200736    0.178228    11.00000   -1.20000
H3D   2    0.868937    0.091188    0.114592    11.00000   -1.20000
AFIX   0
N2    3    0.693338    0.029215    0.377391    11.00000    0.03107    0.02388 =
         0.03422    0.00340    0.00145    0.00400
N5    3    0.747627    0.821226    0.961246    11.00000    0.03976    0.03635 =
         0.03667    0.00299   -0.00752    0.00932
O1    4    0.873665    0.277410    0.400220    11.00000    0.04354    0.03434 =
         0.03194    0.01279   -0.00159   -0.00227
O2    4    0.565003    0.287920    0.355573    11.00000    0.05086    0.03298 =
         0.03936    0.01335    0.01986    0.01803
O3    4    0.634597    0.795477    1.017103    11.00000    0.05469    0.07067 =
         0.05981    0.02977    0.02272    0.02497
O4    4    0.808588    0.940976    0.959476    11.00000    0.11805    0.03442 =
         0.05319    0.00753   -0.00097   -0.01446
O5    4    0.797846    0.726520    0.909216    11.00000    0.05627    0.05652 =
         0.14238   -0.03085    0.02714    0.01116
FE1   5    0.722131    0.219156    0.277582    11.00000    0.03397    0.02598 =
         0.02750    0.00751    0.00455    0.00850
H3    2    0.734480   -0.082045    0.523612    11.00000   -1.20000
H12   2    0.639930    0.546894    0.090629    11.00000   -1.20000
HKLF    4




REM  shelxt_a.res in P-1
REM wR2 = 0.1088, GooF = S = 1.061, Restrained GooF = 1.061 for all data
REM R1 = 0.0448 for 3388 Fo > 4sig(Fo) and 0.0694 for all 4498 data
REM 268 parameters refined using 0 restraints

END

WGHT      0.0428      0.4007

REM Highest difference peak  0.464,  deepest hole -0.302,  1-sigma level  0.066
Q1    1   0.7684  0.7974  0.8510  11.00000  0.05    0.46
Q2    1   0.6295 -0.0622  0.6001  11.00000  0.05    0.37
Q3    1   0.5753  0.4592  0.1932  11.00000  0.05    0.35
Q4    1   0.3243  0.5624  0.3371  11.00000  0.05    0.32
Q5    1   0.8177  0.7500  0.9764  11.00000  0.05    0.31
Q6    1   0.5010  0.5433  0.2336  11.00000  0.05    0.30
Q7    1   0.6813  0.3166  0.1776  11.00000  0.05    0.29
Q8    1   0.7950  0.9103  0.8967  11.00000  0.05    0.29
Q9    1   1.0083  0.2042  0.7270  11.00000  0.05    0.29
Q10   1   0.5364 -0.0248  0.2998  11.00000  0.05    0.28
Q11   1   0.8871  0.1665  0.5309  11.00000  0.05    0.28
Q12   1   0.8391  0.2275  0.3345  11.00000  0.05    0.27
Q13   1   0.8174  0.5009 -0.0575  11.00000  0.05    0.27
Q14   1   0.6562  0.2822  0.3388  11.00000  0.05    0.26
Q15   1   0.6734  0.4296  0.1588  11.00000  0.05    0.25
Q16   1   0.8668  0.4824  0.0540  11.00000  0.05    0.25
Q17   1   0.5377  0.3312  0.3541  11.00000  0.05    0.25
Q18   1   0.6156  0.7560  0.9518  11.00000  0.05    0.24
Q19   1   0.8638  0.0986  0.6227  11.00000  0.05    0.24
Q20   1   0.2963  0.6566  0.2997  11.00000  0.05    0.24
;
_shelx_res_checksum              72934
_shelx_hkl_file
;
   0   0   2 26302.1 448.079   1
   0   0   2 25798.3 407.135   6
   0   0  -2 26085.5 407.661   6
   0   0   2 26327.7 434.921   5
   0   0  -2 26114.7 435.242   5
   0   0  -3 45636.9 738.550   3
   0   0   3 44996.4 713.741   1
   0   0   3 44268.1 659.299   6
   0   0  -3 45593.1 660.019   6
   0   0   3 45149.0 699.426   5
   0   0  -3 45262.5 704.369   5
   0   0  -4 5930.05 320.851   3
   0   0   4 5915.28 307.515   1
   0   0   4 5661.29 281.898   6
   0   0  -4 6005.57 284.531   6
   0   0  -4 5692.12 299.259   5
   0   0   5 2604.97 237.270   1
   0   0  -5 2374.58 230.284   5
   0   0   6-7.32259 89.4617   1
   0   0  -6 146.308 116.002   5
   0   0   7 15269.0 663.268   1
   0   0  -7 15515.1 656.602   5
   0   0   8 2469.52 311.816   1
   0   0  -8 2522.00 307.717   5
   0   0   9 15166.3 740.709   1
   0   0  -9 14667.5 729.366   5
   0   0  10 211.365 172.274   1
   0   0 -10 172.435 175.757   5
   0   0  11-129.966 190.649   1
   0   0 -11-87.2811 200.872   5
   0   0  12 233.461 201.042   1
   0   0 -12 99.5161 195.660   5
   0   0  13 275.717 238.970   1
   0   0 -13 745.676 219.416   5
   0  -1  13 808.202 317.668   1
   0   1 -13 1513.91 409.192   5
   0  -1  12 252.116 209.598   1
   0   1 -12-43.6529 184.680   5
   0  -1  11 104.999 163.622   1
   0   1 -11-177.177 228.832   5
   0  -1  10 7053.03 577.139   1
   0   1 -10 6771.78 570.154   5
   0  -1   9 684.064 196.297   1
   0   1  -9 814.721 231.634   5
   0  -1   8 21150.3 816.846   1
   0   1  -8 21436.8 823.783   5
   0  -1   7 728.569 181.466   1
   0  -1   7 600.034 156.834   6
   0   1  -7 492.683 166.097   5
   0   1  -6 176.642 107.749   4
   0  -1   6 240.721 110.734   1
   0  -1   6 306.871 108.361   6
   0   1  -6 161.278 103.277   5
   0   1  -5 11252.3 356.773   4
   0  -1   5 11909.0 482.018   1
   0  -1   5 11805.2 428.694   6
   0   1  -5 11928.4 488.217   5
   0  -1   4 70382.0 534.308   2
   0   1  -4 69882.0 749.501   4
   0   1  -4 70915.9 524.905   2
   0  -1   4 70885.8 908.374   6
   0   1  -4 73567.1 939.726   6
   0   1  -4 69964.1 1031.69   5
   0   1  -3 32616.4 683.179   3
   0  -1   3 33080.8 382.628   2
   0   1  -3 33051.4 375.773   2
   0  -1   3 32235.5 675.088   3
   0   1  -3 32836.2 545.240   6
   0  -1   3 32959.7 362.905   7
   0  -1   3 31915.2 535.677   6
   0  -1   3 32844.8 615.804   5
   0   1  -3 32366.1 616.167   5
   0  -1   2 24349.1 501.363   3
   0   1  -2 24781.1 330.544   2
   0  -1   2 24727.5 334.568   2
   0   1  -2 25313.2 508.304   3
   0  -1   2 24686.4 320.803   7
   0   1  -2 24882.7 398.761   6
   0  -1   2 24367.3 382.184   6
   0   1  -2 24408.7 442.426   5
   0  -1   2 24869.5 444.651   5
   0  -1  -1 103064. 756.577   1
   0   1   2 163.912 45.1674   2
   0   1   2 250.230 75.5059   1
   0  -1  -2 189.951 46.0687   2
   0  -1  -2 221.413 71.3426   1
   0  -1  -2 156.200 45.3742   7
   0   1   2 219.450 67.2207   5
   0  -1  -2 168.676 64.6813   5
   0   1   3 1272.22 80.8466   2
   0  -1  -3 1305.86 84.2373   2
   0   1   3 1268.82 139.625   1
   0  -1  -3 1337.97 144.910   1
   0  -1  -3 1465.27 85.6295   7
   0   1   3 1335.68 138.755   5
   0  -1  -3 1416.05 145.372   6
   0  -1  -3 1306.97 132.473   5
   0  -1  -4 220.736 42.7644   2
   0   1   4 224.570 88.4565   1
   0   1   4 308.995 43.7829   2
   0  -1  -4 354.785 98.1422   5
   0   1   5 3970.76 293.494   1
   0  -1  -5 3869.79 283.320   5
   0   1   6 3862.43 326.013   1
   0  -1  -6 4230.25 323.162   5
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   2  10   1 7979.87 631.299   1
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   2  10   6-142.648 220.980   2
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   2  11  -6-111.888 294.534   2
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   2  11   0-10.8417 225.706   2
   2  11   0 121.052 187.135   1
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   2  11   1 462.650 288.900   1
   2  11   1 1251.41 335.928   2
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   2  11   2 900.445 303.930   1
   2  11   2 1662.59 425.702   2
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   2  11   3-95.3756 198.648   1
   2  11   3-18.3436 216.243   2
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   3 -12  -4 1272.21 399.970   6
   3 -12  -3 125.850 213.017   6
   3 -12  -3-130.744 205.941   4
   3 -12  -2 2513.35 451.398   3
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   3 -11  -2 76.6652 196.641   4
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   3 -11  -1 3713.69 452.829   4
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   3 -11   0 1174.33 239.844   4
   3 -11   1 11748.5 836.691   3
   3 -11   2 480.014 306.162   3
   3 -11   3 677.219 315.810   3
   3 -11   4 1932.83 441.129   3
   3 -11   5 117.945 269.143   3
   3 -10  -7 3780.43 554.551   4
   3 -10  -6 1898.63 406.079   4
   3 -10  -5 1855.33 300.952   4
   3 -10  -4 654.151 300.783   4
   3 -10  -3 1466.18 330.078   4
   3 -10  -2-97.3877 156.789   6
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   3 -10  -1 321.507 182.838   6
   3 -10  -1 499.333 243.197   4
   3 -10   0 9680.83 740.237   3
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   3 -10   0 9146.79 634.094   6
   3 -10   0 9490.92 636.309   4
   3 -10   1 3482.17 466.153   3
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   3 -10   1 3069.49 377.137   6
   3 -10   1 2932.98 358.656   4
   3 -10   2 4280.95 532.145   3
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   3 -10   3 2789.85 435.788   3
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   3 -10   4 3834.94 538.176   3
   3 -10   5 569.037 289.780   3
   3 -10   6-82.6886 246.497   3
   3 -10   7 4283.64 626.037   3
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   3  -9  -8 1236.62 353.514   4
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   3   7   2 4959.99 487.756   1
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   3   7   5 3430.49 446.350   1
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   3   9   5 2075.92 397.048   1
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   3  10  -7 898.512 255.241   2
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   3  10  -6-184.810 299.849   2
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   3  10  -6-78.6757 198.510   5
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   3  10   0 2972.98 481.623   2
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   3  10   3 383.622 238.845   1
   3  10   3 433.096 266.253   2
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   3  10   4 115.311 216.399   2
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   3  10   5 456.817 273.987   2
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   3  11  -3 394.255 284.936   2
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   3  11  -2 2012.16 408.564   2
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   3  11   4-167.531 217.537   2
   3  11   4 9.94712 241.968   1
   3  12  -1 894.975 360.346   1
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   3  12   1 701.735 319.191   1
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   4 -12  -3 1961.85 395.932   4
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   4 -11   1-64.4443 230.567   3
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   4 -11   2 4778.72 608.230   3
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   4 -11   3-1.23277 243.842   3
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   4 -10   4-5.86096 209.802   3
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   4 -10   6 988.876 383.194   3
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   4  -9  -5 3367.89 468.202   4
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   4  -9   2 17491.8 769.356   4
   4  -9   3 562.951 291.396   3
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   4  -9   3 185.685 165.654   4
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   4  -9   7 629.109 332.145   3
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   4  -9   8 252.965 285.484   3
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   4  -8  -9 186.359 238.347   4
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   4  -8  -3-39.1960 161.487   4
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   4  -8  -2 18373.3 842.413   4
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   4  -8  -1-44.6676 150.312   4
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   4  -8   0 9822.66 590.428   4
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   4  -8   1 7295.47 498.446   4
   4  -8   2 1812.95 338.721   3
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   4  -8   2 1823.76 240.799   6
   4  -8   2 1800.19 249.056   4
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   4  -8   4 1698.40 378.266   3
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   4  -8   5 29235.2 1303.06   3
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   4  -8   6 35.8109 251.823   3
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   4  -8   7 1828.35 425.250   3
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   4  -8   8 349.485 278.767   3
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   4  -7  -8 2430.51 434.723   4
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   4  -7  -3 13833.1 739.984   4
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   4  -7  -2 1435.65 291.585   4
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   4  -7  -1 6511.16 474.713   4
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   4  -7   2 5775.00 410.544   4
   4  -7   3 266.125 183.841   3
   4  -7   3 334.065 168.729   4
   4  -7   3 294.358 97.2924   6
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   4  -7   4 129.140 149.847   4
   4  -7   4 227.636 191.827   3
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  -4   7  -4 117.495 105.559   5
   4  -7   5 118.224 149.791   4
   4  -7   5-42.0010 236.092   3
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   4  -7   6 20675.2 1081.69   3
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   4  -7   7 211.285 226.771   3
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   4  -7   8 1387.78 370.779   3
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   4  -7   9 977.337 340.958   3
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   4  -7  10 901.225 381.088   3
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  -4   6  11 858.838 315.250   1
   4  -6 -11 1025.78 347.639   4
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   4  -6 -10 469.858 235.394   4
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   4  -6  -9 1026.13 303.808   4
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   4  -6  -8 5864.69 570.181   4
  -4   6   7 7287.28 547.675   1
  -4   6   7 6704.63 485.963   7
   4  -6  -7 7315.50 609.743   4
  -4   6   6 36.1784 116.862   1
  -4   6   6 129.816 148.274   7
   4  -6  -6-5.41326 186.706   4
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  -4   6   5 6831.69 480.485   7
   4  -6  -5 6607.72 275.761   5
   4  -6  -5 7913.02 597.228   4
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  -4   6   4 3891.24 382.389   7
   4  -6  -4 3210.53 127.636   5
   4  -6  -4 3607.28 392.633   4
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   4  -6  -3 1487.43 256.280   4
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   4  -6  -2 41595.1 1153.15   4
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   4  -6  -1 5882.48 422.481   4
   4  -6   0 7125.47 466.128   4
   4  -6   1 14281.8 618.220   4
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   6  -7  -3 24522.4 1050.87   4
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   6  -7   4 344.300 266.494   3
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   6  -6 -10-86.1517 261.834   4
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   6  -6  -9 2499.98 449.637   4
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   6  -6  -8 514.128 230.539   4
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   6  -6  -7 7891.24 655.579   4
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   6  -6  -6 342.738 251.201   4
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   6  -6  -2 11260.4 675.617   4
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   6  -6   2 34376.3 1099.32   4
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   6  -6   4 3185.07 451.208   3
   6  -6   4 3843.48 408.387   4
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   6  -6   5 2957.94 434.183   3
   6  -6   5 3733.75 411.732   4
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   6  -6   6 2152.56 325.668   4
   6  -6   6 1515.33 340.461   3
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   6  -6   7 4087.75 535.386   3
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   6  -6   8 51.4675 249.201   3
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   6  -6  10 543.526 334.986   3
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   6  -5 -11 125.241 285.922   4
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   6  -5 -10 1935.92 373.735   4
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   6  -5  -9 170.426 201.386   4
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   6  -5  -8 4692.54 520.113   4
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   6  -5  -7 3494.80 451.693   4
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   6  -5  -6 9374.83 669.053   4
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   6  -5  -5 83.7559 200.949   4
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   6  -5  -4 3813.16 432.738   4
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   6  -5  -3 5895.83 506.171   4
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   6  -5  -2 4185.05 420.888   4
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   6  -5  -1 2460.95 324.140   4
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   6  -5   0 3547.59 371.671   4
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   6  -5   1 4479.81 406.877   4
   6  -5   1 3860.89 250.618   6
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   6  -5   2 146.695 179.385   4
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   6  -5   3 25820.5 949.393   4
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   6  -5   4 548.055 231.874   4
   6  -5   4 444.475 202.125   3
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   6  -5   5-45.1711 189.493   4
   6  -5   5 46.1183 169.949   3
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   6  -5   6 9221.16 701.866   3
   6  -5   6 8166.71 599.923   4
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   6  -5   7 248.295 211.522   3
   6  -5   7 979.341 283.657   4
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   6  -5   8 4616.29 553.069   3
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   6  -5   9 7.77603 230.243   3
  -6   5  -9 188.517 223.300   5
   6  -5  10 5319.93 625.496   3
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   6   2  -5 2661.92 327.849   5
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   6   4   6 323.367 197.427   2
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   6   7  -6-11.2348 233.926   2
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   6   7  -6 266.609 242.443   5
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   6   7  -5 10145.7 754.334   5
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   6   7   1 717.473 260.443   1
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   6   7   6 839.366 284.989   1
   6   7   6 1008.19 307.757   2
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   6   8  -4 3790.75 501.510   2
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   6   8  -1 171.640 197.828   2
   6   8  -1 114.751 210.195   1
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   6   8   0 377.057 250.484   2
   6   8   0 124.426 205.819   1
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   6   8   1-150.436 205.777   1
   6   8   1-109.591 186.750   2
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   6   8   2 1673.43 369.778   1
   6   8   2 1400.46 351.107   2
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   6   8   3 925.724 294.074   1
   6   8   3 529.517 272.740   2
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   6   8   4 353.355 249.150   1
   6   8   4 914.033 282.707   2
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   6   8   5 1439.87 379.093   1
   6   8   5 1079.08 311.059   2
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   6   8   6-160.995 234.929   2
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   6   9  -7 308.139 263.817   2
   6   9  -6 925.444 305.483   2
   6   9  -5 334.517 238.363   2
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   6   9  -4 543.556 307.834   2
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   6   9  -3 2852.01 509.791   2
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   6   9  -2 180.564 216.592   2
   6   9  -2 92.2723 202.611   1
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   6   9  -1 1765.02 395.837   2
   6   9  -1 1750.06 386.137   1
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   6   9   0-239.588 217.063   1
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   6   9   1 13.2448 218.583   1
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   6   9   2 324.373 240.118   1
   6   9   2 577.416 268.214   2
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   6   9   3 634.393 277.324   1
   6   9   3 410.100 231.898   2
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   6   9   4 2487.93 445.895   2
   6   9   5-175.539 260.659   2
   7 -11  -2 3653.12 547.847   4
   7 -11  -1 782.528 311.171   4
   7 -11   0 209.383 215.773   4
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   7 -10  -4-462.136 341.475   4
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   7 -10  -3 892.332 322.681   4
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   7 -10  -2 413.707 264.804   4
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   7 -10  -1 1548.27 348.797   4
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   7 -10   0 3327.11 479.141   4
   7 -10   1-150.083 218.135   4
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   7 -10   2 2275.60 504.986   3
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   7 -10   3 25.7519 307.204   3
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  -7  10  -4 3864.31 572.428   7
  -7  10  -5 107.459 251.255   7
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  -7   9   6 877.513 295.557   7
   7  -9  -6 1578.84 402.361   4
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   7  -9  -5 2672.83 479.230   4
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   7  -9  -4 4348.98 541.914   4
  -7   9   3 392.225 197.988   7
   7  -9  -3 303.762 245.816   4
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   7  -5  -5 12178.7 758.357   4
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   7  -5  -4 270.585 212.908   4
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   7  -5  -3 435.470 201.302   4
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   7  -5   2 14583.7 784.647   4
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   7  -5   4 12119.7 798.478   3
   7  -5   4 12072.9 752.128   4
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   7  -5   5 2899.36 420.895   4
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   7  -5   6 123.867 230.385   3
   7  -5   6 449.733 247.452   4
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   7  -5   7 2170.78 414.661   3
   7  -5   7 2299.57 377.726   4
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   7  -5  10 1137.66 333.219   3
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   7  -4  -9 767.912 295.372   4
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   7  -4  -8 2407.77 408.709   4
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   7  -4  -6 11700.2 754.980   4
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   7  -4  -5 16735.8 873.083   4
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   7  -4  -4 2223.00 349.753   4
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   7  -4  -3 12160.7 721.831   4
   7  -4  -2 2020.83 345.193   4
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   7  -4   4 1090.01 274.427   3
   7  -4   4 1415.82 335.084   4
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   7  -4   5 6829.90 576.481   3
   7  -4   5 7845.61 610.519   4
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   7  -4   6 231.824 202.657   4
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   7  -4   7 860.592 309.916   4
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   7  -3  -5 29892.5 863.209   5
   7  -3  -5 29725.9 1122.89   4
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   7  -2   7 4640.65 446.604   3
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   7   0 -11 5389.25 590.918   5
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   7   0  -7 5424.94 485.400   4
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   7   0  -6 10949.0 663.377   4
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   7   0  -6 11226.1 652.909   5
   7   0  -5 613.603 231.478   4
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   7   0  -5 414.088 179.624   5
   7   0  -4 312.713 195.596   4
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   7   0  -3 3.26001 191.725   4
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   7   0  -1 92.4944 196.967   4
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   7   0   0 17182.4 726.572   1
   7   0   1 6082.99 564.224   4
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   7   0   1 6168.14 442.890   1
   7   0   2 14092.7 792.939   4
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   7   0   2 13020.7 634.693   1
   7   0   3 3717.92 472.240   4
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   7   0   3 3118.84 335.400   1
   7   0   4 100.094 106.054   3
   7   0   4 277.820 255.821   4
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   7   0   4 162.762 179.491   1
   7   0   5 147.638 254.350   4
   7   0   5-37.4593 123.588   3
   7   0   5-150.689 167.458   1
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   7   0   6-45.7494 147.199   1
   7   0   6-247.767 266.158   4
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   7   0   7 3660.92 482.628   4
   7   0   7 3418.58 412.979   1
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   7   0   8 248.177 200.900   1
   7   0   8 672.960 274.724   4
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   7   0   9 2648.88 406.603   1
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   7   0  10 238.381 229.404   1
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   7   0  11 1669.87 397.432   1
   7   1 -11 244.704 236.773   5
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   7   3  -1 12959.9 782.505   4
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   7   3   4 396.412 253.305   4
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   7   3   5 2653.97 418.017   4
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   7   3   5 2361.45 376.698   1
   7   3   5 2297.50 355.612   2
   7   3   6 2742.85 474.455   4
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   7   3   6 2201.36 341.564   2
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   7   3   7 240.380 183.602   1
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   7   3   8 2783.03 431.449   1
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   7   3   9-19.5187 238.739   1
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   7   4  -1 3593.40 432.530   1
   7   4   0 108.098 218.155   4
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   7   4   0 94.8988 183.316   2
   7   4   0 188.900 175.917   1
   7   4   1 988.137 282.632   4
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   7   4   1 1644.69 314.846   1
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   7   4   2 3058.51 410.667   1
   7   4   3 1223.02 323.322   4
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   7   4   3 861.997 252.235   1
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   7   4   4 968.179 261.070   1
   7   4   4 881.136 265.262   2
   7   4   5 281.207 250.333   4
   7   4   5 73.6881 188.159   1
   7   4   5-133.916 183.550   2
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   7   4   6 1218.16 309.979   1
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   7   4   7 744.185 270.557   1
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   7   4   9 1610.78 415.009   1
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   7   5  -8 664.545 270.528   5
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   7   5  -7 301.414 234.511   5
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   7   5  -6 7173.81 664.766   5
   7   5  -5 300.530 203.038   4
   7   5  -5 125.947 208.930   2
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   7   5  -4 2228.52 398.613   2
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   7   5  -3 5853.93 574.045   2
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   7   5  -2 15554.3 927.011   1
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   7   5  -1 11021.1 738.703   4
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   7   5   0 63.5045 194.336   4
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   7   5   0-215.841 261.482   2
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   7   5   1 2331.64 374.155   1
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   7   5   2 772.740 267.655   1
   7   5   2 1224.91 304.084   2
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   7   5   4-228.693 189.482   1
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   7   5   5 1725.20 356.638   1
   7   5   5 1927.94 379.519   2
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   7   5   6 360.541 214.389   1
   7   5   6 434.233 237.778   2
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   7   5   7 557.231 285.647   1
   7   5   7 525.730 254.501   2
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   7   5   8 146.066 203.000   1
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   7   6  -8 284.483 303.418   5
   7   6  -7 1648.21 381.852   2
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   7   6  -7 1228.87 338.681   5
   7   6  -6 3639.43 482.688   2
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   7   6  -6 3550.25 481.136   5
   7   6  -5 3089.82 469.895   2
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   7   6  -5 3846.25 504.911   5
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   7   6  -4 2558.79 443.296   2
   7   6  -3 120.302 181.776   4
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   7   6  -3 154.810 226.680   2
   7   6  -2 5692.96 533.211   4
   7   6  -2 5460.65 581.180   2
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   7   6  -2 5955.69 610.881   1
   7   6  -1 533.860 252.122   4
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   7   6  -1 565.913 277.955   2
   7   6  -1 422.458 227.807   1
   7   6   0 2551.86 404.837   4
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   7   6   0 3132.73 472.557   2
   7   6   0 3413.75 478.065   1
   7   6   1 3535.19 461.129   4
   7   6   1 2869.16 435.776   1
   7   6   1 2959.64 468.110   2
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   7   6   2 1282.72 329.163   1
   7   6   2 1473.00 353.695   2
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   7   6   3 2027.70 407.339   1
   7   6   3 2489.04 422.189   2
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   7   6   4 83.3922 227.304   1
   7   6   4 187.719 185.992   2
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   7   6   5-36.8437 198.686   1
   7   6   5 62.3325 186.200   2
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   7   6   6 625.212 298.793   1
   7   6   6 798.000 309.165   2
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   7   6   7-86.3832 242.305   2
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   7   7  -6 1960.73 400.005   2
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   7   7  -6 2200.67 398.945   5
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   7   7  -5 1739.73 378.413   2
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   7   7  -4 1220.46 329.004   2
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   7   7  -3 2.23923 195.004   2
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   7   7  -2 553.718 242.587   2
   7   7  -2 910.170 289.955   1
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   7   7  -1 304.506 230.928   2
   7   7  -1 49.4958 228.216   1
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   7   7   0 43.5278 190.252   2
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   7   7   1 885.198 280.527   1
   7   7   1 1603.82 348.089   2
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   7   7   2 2935.89 448.769   1
   7   7   2 3458.94 483.628   2
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   7   7   3 353.805 253.589   1
   7   7   3 916.748 313.094   2
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   7   7   4-26.3415 230.951   1
   7   7   4-81.4858 240.669   2
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   7   7   5 1256.51 372.660   1
   7   7   5 2559.78 413.245   2
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   7   7   6 58.2886 225.498   2
   7   8  -7 525.293 320.889   2
   7   8  -6 3.72415 319.163   2
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   7   8  -5 614.922 269.117   2
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   7   8  -4 338.260 242.345   2
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   7   8  -3 6076.50 667.092   2
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   7   8  -2-131.140 262.407   2
   7   8  -2-86.9943 215.772   1
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   7   8  -1 199.640 264.496   2
   7   8  -1 248.408 208.856   1
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   7   8   0 4.90274 213.508   2
   7   8   0-153.119 242.101   1
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   7   8   1-272.427 290.725   1
   7   8   1 354.973 292.385   2
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   7   8   2 183.574 262.303   1
   7   8   2 400.381 290.621   2
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   7   8   3 1155.08 362.817   1
   7   8   3 1284.40 365.316   2
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   7   8   4 671.177 320.150   2
   7   8   5 143.861 210.012   2
   8 -11   0 628.181 353.165   4
   8 -10  -3 1266.23 329.728   4
   8 -10  -2 3252.38 505.834   4
   8 -10  -1-128.956 257.338   4
   8 -10   0 174.421 248.122   4
   8 -10   1-226.583 278.255   4
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  -8   9   4 483.612 284.991   7
   8  -9  -4 78.8486 247.084   4
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   8  -9  -3 1612.56 370.281   4
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   8  -9  -2-145.759 294.981   4
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   8  -9  -1 339.108 218.449   4
   8  -9   0 526.089 310.734   4
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   8  -9   1 811.516 259.800   4
  -8   9  -1 678.275 299.440   7
   8  -9   2 1374.22 371.232   4
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   8  -9   3 2692.49 441.811   4
   8  -9   3 2009.72 462.953   3
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   8  -9   4 3434.06 584.059   3
  -8   9  -4 2770.88 462.975   7
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  -8   9  -6 3372.71 546.603   7
  -8   8   7-296.446 291.887   7
  -8   8   6 136.767 202.363   7
   8  -8  -6 184.775 273.678   4
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   8  -7   4 2660.48 423.586   4
   8  -7   4 2381.46 459.327   3
   8  -7   5 94.3741 225.657   4
   8  -7   5 355.089 279.364   3
   8  -7   6 365.205 272.469   3
   8  -7   7 795.427 396.352   3
   8  -7   8 1243.29 450.320   3
   8  -6  -8 1134.24 347.434   4
   8  -6  -7 3620.54 521.836   4
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   8  -4  -9 175.761 235.721   4
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   8  -4  -8 275.553 242.819   4
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   8  -4  -7 2039.83 400.681   4
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   8  -4  -5 6081.38 581.820   4
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   8  -4  -3 6733.47 596.828   4
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   8  -4  -1 2850.71 395.058   4
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   8  -4   1 603.316 244.244   4
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   8  -4   2 10331.0 711.512   4
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   8  -4   4 8292.22 706.447   4
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   8  -4   5 1190.78 299.032   3
   8  -4   5 641.898 288.184   4
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   8  -4   6 1757.61 347.647   3
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   8  -4   7 22.7081 256.691   4
   8  -4   7 385.920 254.740   3
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   8  -3 -11 741.342 327.709   4
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   8  -3 -10-266.783 295.109   4
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   8  -3  -9 364.725 246.225   4
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   8  -3  -8 1167.12 311.346   4
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   8  -3  -7 273.098 199.615   4
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   8  -3  -6 7630.50 665.525   4
   8  -3  -6 7880.93 514.194   5
   8  -3  -5 80.1189 211.990   4
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   8  -3  -4 9213.85 674.997   4
   8  -3  -3-9.67165 219.100   4
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   8  -3  -2 4658.05 499.275   4
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   8  -3  -1 2044.61 360.700   4
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   8  -3   0 289.550 249.917   4
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   8  -3   1 2078.12 364.030   4
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   8  -3   2 1919.18 370.214   4
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   8  -3   3 9064.54 698.008   4
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   8  -3   4 1098.68 323.258   4
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   8  -3   5 10301.7 693.845   3
   8  -3   5 9793.61 753.690   4
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   8  -3   6 751.211 282.677   3
   8  -3   6 897.460 262.143   4
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   8  -3   7 1137.56 343.625   4
   8  -3   7 1197.63 306.331   3
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   8  -2  -9 964.663 295.817   4
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   8  -2  -8 965.036 293.076   4
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   8  -2  -8 1338.65 275.334   5
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   8  -2  -7 11177.8 768.413   4
   8  -2  -7 10830.3 657.012   5
   8  -2  -6-112.030 214.900   4
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   8  -2  -6-105.204 150.766   5
   8  -2  -5 634.878 244.397   4
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   8  -2  -4 668.218 251.815   4
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   8  -2  -3 9743.53 680.036   4
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   8  -2  -2 2366.94 388.076   4
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   8  -2  -1 10264.0 713.640   4
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   8  -2   0-446.660 255.592   4
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   8  -2   1 13671.7 813.582   4
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   8  -2   2 572.258 283.064   4
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   8  -2   2 410.279 134.438   1
   8  -2   3-2.72791 240.932   4
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   8  -2   3 66.7590 104.463   1
   8  -2   4-85.0856 247.008   4
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   8  -2   4 133.485 126.636   1
   8  -2   5 7215.91 547.223   3
   8  -2   5 8486.29 705.444   4
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   8  -2   5 7593.58 498.847   1
   8  -2   6 5121.40 469.525   3
   8  -2   6 5518.11 595.491   4
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   8  -2   7 1198.56 332.584   4
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   8  -2   8 2786.30 460.879   4
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   8  -2   9 256.890 251.312   4
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   8  -1 -10-101.346 241.476   4
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   8  -1  -8 2063.87 354.791   4
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   8  -1  -8 1669.69 295.890   5
   8  -1  -7 2266.06 383.217   4
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   8  -1  -6 532.634 241.514   4
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   8  -1  -6 848.205 243.603   5
   8  -1  -5 427.226 228.561   4
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   8  -1  -5 688.946 200.034   5
   8  -1  -4 526.366 238.574   4
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   8  -1  -3 86.2715 211.933   4
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   8  -1  -2 9379.60 663.313   4
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   8  -1  -1 11402.0 733.022   4
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   8  -1   0 8771.33 678.157   4
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   8  -1   1 3178.02 327.949   1
   8  -1   2 3811.64 516.345   4
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   8  -1   2 3521.31 346.558   1
   8  -1   3 7546.23 694.439   4
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   8  -1   3 7028.91 488.762   1
   8  -1   4 1255.58 328.125   4
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   8  -1   4 1147.78 233.052   1
   8  -1   5 426.735 166.997   3
   8  -1   5 178.519 243.163   4
   8  -1   5 828.151 214.267   1
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   8  -1   6-30.5404 152.537   1
   8  -1   6 174.699 226.455   4
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   8  -1   7 2462.38 359.077   1
   8  -1   7 2359.11 445.633   4
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   8  -1   8 506.716 274.213   4
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   8  -1   9 2264.69 450.982   4
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   8   0 -11 592.875 281.727   5
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   8   0 -10 965.938 277.585   5
   8   0  -9 308.316 230.248   4
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   8   0  -9 403.193 217.717   5
   8   0  -8 1584.54 338.823   4
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   8   0  -8 1174.35 284.857   5
   8   0  -7 1917.78 347.222   4
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   8   0  -7 2855.11 370.052   5
   8   0  -6 1624.38 329.802   4
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   8   0  -6 1681.77 299.488   5
   8   0  -5-11.7377 188.367   4
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   8   0  -5 146.949 157.169   5
   8   0  -4 1781.48 304.899   4
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   8   0  -3 1170.58 295.892   4
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   8   0  -2 2073.70 366.812   4
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   8   0  -1 8880.21 668.007   4
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   8   0   0 4405.39 508.747   4
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   8   0   0 4148.88 389.673   1
   8   0   1 15835.3 912.154   4
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   8   0   1 15102.9 728.497   1
   8   0   2 395.672 281.740   4
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   8   0   2 203.644 166.873   1
   8   0   3 3382.76 471.969   4
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   8   0   3 2908.27 339.755   1
   8   0   4 8102.72 696.311   4
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   8   0   4 7414.90 537.457   1
   8   0   5 2141.97 417.806   4
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   8   0   5 2140.53 317.246   1
   8   0   6 4624.06 587.055   4
   8   0   6 3858.30 433.478   1
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   8   0   7 285.834 194.415   1
   8   0   7 90.8896 271.175   4
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   8   0   8 2421.47 392.478   1
   8   0   8 2468.58 454.146   4
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   8   0   9 2.92511 217.488   1
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   8   1 -10 90.2656 245.133   5
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   8   1  -9 3190.32 434.079   5
   8   1  -8 988.825 294.923   4
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   8   1  -8 889.258 275.576   5
   8   1  -7 3990.96 460.983   4
   8   1  -7 4694.75 498.514   5
   8   1  -6 2463.11 376.317   4
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   8   1  -6 2809.87 388.727   5
   8   1  -5 1339.34 294.445   4
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   8   1  -5 1442.94 306.225   5
   8   1  -4 8056.82 623.229   4
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   8   1  -3 5278.20 511.497   4
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   8   1  -2 2240.24 392.190   4
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   8   1  -1 198.940 269.807   4
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   8   1   0 7333.25 655.608   4
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   8   1   0 6262.33 510.587   1
   8   1   1 22.7023 263.490   4
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   8   1   1 599.585 196.811   1
   8   1   2 4391.68 532.085   4
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   8   1   2 5347.88 476.025   1
   8   1   3 65.4099 231.479   4
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   8   1   3 130.614 156.287   1
   8   1   4 5436.35 601.314   4
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   8   1   4 5837.88 501.555   1
   8   1   5 4007.01 544.345   4
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   8   1   5 3177.70 407.749   1
   8   1   6 777.717 337.681   4
   8   1   6 1113.76 274.789   1
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   8   1   7 758.948 225.441   1
   8   1   7-112.508 270.107   4
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   8   1   8 672.811 223.976   1
   8   1   8 853.521 309.015   4
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   8   1   9 88.0576 206.982   1
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   8   1  10 89.2428 243.186   1
   8   2 -10 2650.61 462.742   5
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   8   2  -9 221.776 224.273   5
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   8   2  -8 1699.73 333.849   5
   8   2  -7 789.625 256.084   4
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   8   2  -7 486.758 211.908   5
   8   2  -6 3605.80 460.553   4
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   8   2  -6 3282.25 427.996   5
   8   2  -5-118.499 242.647   4
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   8   2  -5 82.0933 182.322   5
   8   2  -4 4162.33 491.056   4
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   8   2  -3 6039.85 583.791   4
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   8   2  -2 1103.91 311.324   4
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   8   2  -1 52.2069 205.715   4
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   8   2  -1-16.3826 152.542   1
   8   2   0 107.173 239.743   4
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   8   2   0 263.215 180.914   1
   8   2   1 4043.36 489.276   4
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   8   2   1 3495.09 401.339   1
   8   2   2-299.620 289.832   4
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   8   2   2 269.113 163.685   1
   8   2   3 122.141 234.835   4
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   8   2   3 3.17572 146.415   1
   8   2   4 128.314 237.728   4
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   8   2   4-34.9280 163.470   1
   8   2   5 3965.86 526.756   4
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   8   2   5 3960.84 478.990   1
   8   2   6 625.059 334.188   4
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   8   2   6 506.704 224.426   1
   8   2   7 422.556 283.905   4
   8   2   7 392.318 239.812   1
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   8   2   8 165.651 207.378   1
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   8   2   9-71.3179 257.314   1
  -8  -3   9 349.143 398.789   6
   8   3  -9-68.3158 291.049   5
   8   3  -8 1081.78 275.254   2
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   8   3  -7 4145.76 440.645   5
   8   3  -6 67.4782 216.763   4
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   8   3  -6 191.168 232.523   5
   8   3  -5 2343.29 398.402   4
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   8   3  -5 2272.51 366.587   5
   8   3  -4-250.117 249.551   4
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   8   3   0 4082.95 466.090   1
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   8   3   1 416.235 195.669   1
   8   3   2 5988.04 611.932   4
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   8   3   2 4489.79 488.535   1
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   8   3   3 347.338 185.533   1
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   8   3   4 2614.40 395.363   1
   8   3   5 986.137 338.693   4
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   8   3   5 930.284 270.282   1
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   8   3   6 1419.92 323.029   1
   8   3   6 593.810 248.320   2
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   8   3   7 1591.77 358.937   1
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   8   3   8 309.434 237.631   1
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   8   4   1 7311.28 676.699   4
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   8   4   1 6875.24 633.658   1
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   8   4   2 884.620 279.288   1
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   8   4   3 3956.80 509.495   2
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   8   4   4-150.756 227.786   1
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   8   4   5 3493.78 519.261   4
   8   4   5 3154.89 477.441   1
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   8   4   6 419.147 242.867   1
   8   4   6-259.169 241.899   2
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   8   4   7 530.088 282.034   1
   8   4   7 451.208 269.109   2
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   8   4   8 1043.02 364.441   1
   8   5  -8-978.627 324.357   2
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   8   5  -7 1569.45 383.760   5
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   8   5  -6 190.720 220.790   5
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   8   5  -5 1881.28 380.497   2
   8   5  -4 296.672 241.214   4
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   8   5  -4 584.147 284.937   2
   8   5  -3 1547.84 331.935   4
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   8   5  -3 2019.57 402.150   2
   8   5  -2 88.5457 210.326   4
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   8   5  -2 441.766 263.587   2
   8   5  -1-290.990 267.705   4
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   8   5  -1 301.876 218.984   2
   8   5  -1 397.954 206.649   1
   8   5   0 2478.41 421.667   4
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   8   5   0 1636.91 351.116   2
   8   5   0 2475.05 418.442   1
   8   5   1 4388.17 523.607   4
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   8   5   1 4085.70 507.882   1
   8   5   1 2955.84 479.793   2
   8   5   2 695.686 300.289   4
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   8   5   2 333.379 208.459   1
   8   5   2 232.824 221.703   2
   8   5   3-118.299 256.121   4
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   8   5   3 69.6045 172.337   1
   8   5   3 122.949 199.498   2
   8   5   4 519.771 298.463   4
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   8   5   4 1128.24 313.282   1
   8   5   4 1185.24 301.976   2
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   8   5   5 456.233 273.480   1
   8   5   5 170.020 216.612   2
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   8   5   6 38.6878 247.313   1
   8   5   6 187.141 235.057   2
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   8   5   7 324.945 266.192   1
   8   6  -7 975.036 338.101   2
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   8   6  -6 1269.57 325.567   2
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   8   6  -5 1443.58 376.032   2
   8   6  -4 5635.59 626.955   2
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   8   6  -3 274.784 243.331   4
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   8   6  -3 643.983 300.140   2
   8   6  -2 3366.11 459.173   4
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   8   6  -2 2806.90 457.384   2
   8   6  -1 3135.30 454.282   4
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   8   6  -1 2485.47 451.037   2
   8   6  -1 2605.57 456.105   1
   8   6   0 4680.46 560.167   4
   8   6   0 5846.69 654.968   2
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   8   6   0 5450.55 631.169   1
   8   6   1 699.320 276.008   4
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   8   6   1 348.521 253.125   1
   8   6   1 716.746 294.776   2
   8   6   2 4148.48 538.019   4
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   8   6   2 2464.82 469.299   1
   8   6   2 3897.60 548.743   2
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   8   6   3-219.920 259.712   1
   8   6   3 179.490 225.092   2
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   8   6   4-100.291 242.517   1
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   8   6   5 57.6974 232.194   2
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   8   6   6 652.164 300.230   2
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   8   7  -7-374.565 315.627   2
   8   7  -6 2880.75 523.380   2
   8   7  -5-218.453 331.727   2
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   8   7  -4 201.390 241.386   2
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   8   7  -3 1899.39 420.989   2
   8   7  -2 1899.06 387.484   4
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   8   7  -2 2200.52 458.862   2
   8   7  -1 657.449 247.882   4
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   8   7  -1 155.173 241.096   2
   8   7  -1-37.5689 220.175   1
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   8   7   0 981.662 353.376   2
   8   7   0 1534.81 383.245   1
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   8   7   1 357.889 235.791   1
   8   7   1 1126.29 341.446   2
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   8   7   2 1031.89 319.967   1
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   8   7   3 778.816 289.649   1
   8   7   3 706.132 326.939   2
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   8   7   4 173.867 279.178   2
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   8   7   5 398.672 298.995   2
   9 -10   0-201.840 318.831   4
   9 -10   1 2516.22 494.208   4
   9  -9  -2 4497.01 590.925   4
   9  -9  -1 82.6043 246.928   4
   9  -9   0 3650.03 520.194   4
   9  -9   1 775.695 358.236   4
   9  -9   2 821.289 287.013   4
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   9  -8  -4-848.335 342.602   4
   9  -8  -3 3126.48 503.746   4
   9  -8  -2 290.200 256.222   4
   9  -8  -1 4187.74 529.670   4
   9  -8   0-185.246 280.529   4
   9  -8   1 959.286 353.418   4
   9  -8   2 985.332 328.994   4
   9  -8   3 380.600 242.360   4
   9  -8   4 1255.35 355.042   4
   9  -8   4 1072.20 399.079   3
   9  -8   5 1764.76 460.954   3
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   9  -7  -6 125.525 287.768   4
   9  -7  -5 274.643 234.674   4
   9  -7  -4 1072.85 319.572   4
   9  -7  -3 3623.96 540.905   4
   9  -7  -2 1420.41 357.877   4
   9  -7  -1 2851.94 465.995   4
   9  -7   0 8297.51 669.163   4
   9  -7   1 117.160 252.355   4
   9  -7   2 130.090 234.443   4
   9  -7   3 3744.71 548.435   4
   9  -7   4 533.605 297.774   3
   9  -7   4 790.052 333.643   4
   9  -7   5 105.909 269.580   3
   9  -7   5-179.214 332.561   4
   9  -7   6 1622.99 425.208   3
   9  -7   7 866.838 460.051   3
   9  -6  -7 1524.33 396.898   4
   9  -6  -6 73.3819 272.956   4
   9  -6  -5-246.851 234.892   4
   9  -6  -4 6953.55 676.449   4
   9  -6  -3 72.3624 246.388   4
   9  -6  -2 17.1706 234.626   4
   9  -6  -1 2110.15 420.556   4
   9  -6   0 5092.34 566.326   4
   9  -6   1 1944.50 417.581   4
   9  -6   2 317.824 278.893   4
   9  -6   3 3554.07 493.360   4
   9  -6   4 2427.32 463.504   3
   9  -6   4 3074.82 502.085   4
   9  -6   5 2830.53 489.118   3
   9  -6   5 3720.92 550.061   4
   9  -6   6-147.554 243.321   3
   9  -6   6-144.670 257.969   4
   9  -6   7 718.472 326.758   3
   9  -6   8 1421.35 478.405   3
   9  -5  -8 3053.68 475.780   4
   9  -5  -7 4626.78 595.986   4
   9  -5  -6 1617.73 415.642   4
   9  -5  -5 1938.02 393.188   4
   9  -5  -4 699.492 298.343   4
   9  -5  -3 3548.91 500.327   4
   9  -5  -2 516.213 271.437   4
   9  -5  -1-129.195 255.806   4
   9  -5   0 6494.49 617.066   4
   9  -5   1 1003.40 325.934   4
   9  -5   2 1756.54 367.509   4
   9  -5   3 1378.78 352.896   4
   9  -5   4 3493.84 518.925   4
   9  -5   5 3.15538 197.770   3
   9  -5   5-111.666 241.372   4
   9  -5   6 790.823 309.023   3
   9  -5   6 1119.13 370.834   4
   9  -5   7 427.671 273.375   3
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   9  -4  -9-148.682 310.910   4
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   9  -4  -8 1297.61 383.083   4
   9  -4  -7 893.731 277.096   4
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  -9   4   7 1192.65 281.134   1
   9  -4  -6 3260.18 491.810   4
  -9   4   6 3818.02 496.220   6
   9  -4  -5 100.568 233.679   4
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   9  -4  -4 15328.8 892.560   4
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   9  -4  -3 648.839 302.085   4
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   9  -4  -2 3903.67 500.913   4
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   9  -4  -1 5810.05 564.067   4
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   9  -4   0 4274.70 527.818   4
   9  -4   1 4762.77 551.227   4
   9  -4   2 735.623 301.695   4
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   9  -4   3 1722.70 390.619   4
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   9  -4   4 6330.97 684.142   4
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   9  -4   5 2389.13 398.777   3
   9  -4   5 2227.28 432.179   4
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   9  -4   6-204.895 270.343   3
   9  -4   6 94.6842 284.158   4
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   9  -4   7 121.733 253.629   4
  -9   4  -7 72.9660 199.325   5
  -9   4  -8 163.348 217.460   5
  -9   4  -9 1187.64 329.129   5
   9  -3 -10 2652.49 501.654   4
   9  -3  -9 53.2850 248.874   4
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  -9   3   9 57.0854 235.399   1
   9  -3  -8 869.428 319.865   4
  -9   3   8 514.833 252.172   6
   9  -3  -7 354.351 265.381   4
  -9   3   7 746.492 279.180   6
   9  -3  -6 925.805 321.304   4
  -9   3   6 1045.10 286.225   6
   9  -3  -5 3426.38 485.311   4
  -9   3   5 3598.04 450.040   6
   9  -3  -4 241.223 234.187   4
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   9  -3  -3 8914.00 687.141   4
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   9  -3  -2 740.642 294.594   4
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   9  -3  -1-167.319 249.576   4
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   9  -3   0 3643.63 452.795   4
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   9  -3   1 583.795 290.021   4
   9  -3   2 5356.89 595.863   4
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   9  -3   3 287.892 269.662   4
  -9   3  -3 189.635 154.644   5
   9  -3   4 1033.72 338.550   4
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   9  -3   5 1855.89 338.704   3
   9  -3   5 1878.27 416.343   4
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   9  -3   6 2775.02 484.738   4
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   9  -3   7 232.156 245.461   4
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   9  -3   8 1604.22 418.180   4
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  -9   3  -9 835.378 291.293   5
   9  -2 -10 763.083 377.103   4
   9  -2  -9 1071.94 326.924   4
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   9  -2  -8 977.253 361.012   4
  -9   2   8 410.729 209.891   6
   9  -2  -7 477.592 250.402   4
  -9   2   7 441.403 257.758   6
   9  -2  -7 780.633 247.517   5
   9  -2  -6 410.145 249.375   4
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   9  -2  -5 734.989 265.178   4
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   9  -2  -4 7167.35 648.266   4
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   9  -2  -3 1247.10 318.340   4
  -9   2   3 568.186 212.888   6
   9  -2  -2 6009.43 601.153   4
  -9   2   2 6228.43 497.331   6
   9  -2  -1 326.927 271.989   4
  -9   2   1 520.734 178.897   6
   9  -2   0 465.878 280.696   4
  -9   2   0 507.838 170.705   6
   9  -2   1 1189.64 334.531   4
  -9   2  -1 886.747 169.847   6
   9  -2   2-24.5940 245.211   4
   9  -2   2-362.692 145.334   1
   9  -2   3 926.757 333.778   4
   9  -2   4 2896.84 478.592   4
  -9   2  -4 1784.41 312.688   5
   9  -2   5 7798.06 717.119   4
  -9   2  -5 6660.25 564.948   5
   9  -2   6 162.721 260.952   4
  -9   2  -6-236.674 242.862   5
   9  -2   7 4026.48 586.465   4
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   9  -2   8 64.0200 260.435   4
  -9   2  -8 240.952 258.037   5
   9  -2   9 2921.58 506.948   4
  -9   2  -9 2101.68 410.893   5
   9  -1  -9 645.446 295.859   4
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   9  -1  -9 414.494 211.033   5
   9  -1  -8 3737.08 480.751   4
  -9   1   8 5524.79 598.362   6
   9  -1  -8 5365.45 525.029   5
   9  -1  -7 633.257 266.799   4
  -9   1   7 1091.78 330.725   6
   9  -1  -6 79.2194 235.412   4
  -9   1   6 83.2065 192.940   6
   9  -1  -6 63.2075 147.283   5
   9  -1  -5 4466.10 528.168   4
  -9   1   5 4341.54 502.730   6
   9  -1  -4 113.475 205.945   4
  -9   1   4 174.935 199.070   6
   9  -1  -3 4522.81 539.873   4
  -9   1   3 4096.10 450.642   6
   9  -1  -2-162.430 232.514   4
  -9   1   2 197.838 166.667   6
   9  -1  -1 7967.33 688.492   4
  -9   1   1 7597.60 534.406   6
   9  -1   0 1416.63 362.345   4
  -9   1   0 1026.30 220.236   6
   9  -1   1 11362.8 833.048   4
  -9   1  -1 10430.6 573.066   6
   9  -1   1 9304.51 580.661   1
   9  -1   2 71.2347 267.854   4
  -9   1  -2 105.244 120.615   6
   9  -1   2-29.0230 138.874   1
   9  -1   3 1563.00 395.218   4
   9  -1   3 1595.20 269.069   1
   9  -1   4-258.155 284.799   4
  -9   1  -4 232.798 209.452   5
   9  -1   4 29.0740 139.718   1
   9  -1   5 1427.55 387.292   4
  -9   1  -5 1564.92 308.693   5
   9  -1   6 1850.97 419.645   4
  -9   1  -6 2038.75 361.362   5
   9  -1   7-990.226 337.538   4
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   9   0 -10 192.727 239.345   5
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   9   0  -8 22.1247 222.212   5
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   9   0  -5 96.7511 203.494   4
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   9   0   2 9489.34 788.095   4
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   9   1  -6 2474.33 409.253   4
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   9   1   0-8.16472 260.868   4
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   9   1   1 831.406 220.982   1
   9   1   2 847.521 368.459   4
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   9   1   3 5295.00 630.633   4
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   9   1   3 5439.41 529.171   1
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   9   1   4 94.7074 201.367   1
   9   1   5 1089.79 363.362   4
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   9   1   6 1437.25 339.844   1
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   9   1   7 46.5746 219.742   1
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   9   2   2 3928.09 445.717   1
   9   2   3 253.504 284.545   4
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   9   2   5 840.463 256.856   1
   9   2   6 110.558 258.222   4
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   9   2   6 343.447 182.905   1
   9   2   7 1732.50 434.926   4
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   9   2   8 323.552 291.894   1
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   9   3  -7 662.820 297.114   2
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   9   3   1 1792.74 356.612   1
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   9   3   2 423.512 245.774   1
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   9   3   3 4019.70 500.375   1
   9   3   4-21.4229 258.896   4
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   9   3   4 213.401 189.475   1
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   9   3   5 810.515 276.346   1
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   9   3   8 164.434 230.719   1
   9   4  -8-216.473 263.431   2
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   9   4   6 673.556 300.422   1
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   9   7  -2 1417.65 371.820   4
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  10  -2   6 2763.80 497.983   4
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  10  -1  -7 140.605 267.134   4
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  10  -1  -6 191.671 243.964   4
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  10  -1  -5 95.7496 233.674   4
 -10   1   5 665.646 248.526   6
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 -10   1   4 2069.47 361.445   6
  10  -1  -3 675.257 345.835   4
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  10  -1  -1 1545.97 411.947   4
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  10  -1   2 531.569 288.404   4
  10  -1   2 370.476 153.713   1
  10  -1   3 121.813 273.398   4
  10  -1   4-7.31353 285.925   4
 -10   1  -4-92.3340 218.301   5
  10  -1   5 3625.16 560.295   4
 -10   1  -5 2550.93 413.413   5
  10  -1   6 349.389 270.736   4
 -10   1  -6 1067.86 307.501   5
  10  -1   7 1459.04 470.817   4
 -10   1  -7-36.9697 295.586   5
  10   0  -9-102.407 199.909   5
  10   0  -8 2089.27 454.478   4
  10   0  -8 1144.32 276.908   5
  10   0  -7-352.844 301.267   4
 -10   0   7-797.214 316.725   6
  10   0  -6 4561.38 566.736   4
 -10   0   6 3617.75 515.979   6
  10   0  -5 962.413 316.853   4
 -10   0   5 1085.88 299.621   6
  10   0  -4 586.935 284.352   4
 -10   0   4 1143.68 292.550   6
  10   0  -3 5262.68 633.067   4
 -10   0   3 4793.96 495.867   6
  10   0  -2 977.791 351.970   4
 -10   0   2 978.992 283.700   6
  10   0  -1 226.271 285.231   4
 -10   0   1 438.396 187.760   6
  10   0   0 561.102 329.184   4
 -10   0   0 250.092 154.098   6
  10   0   1 3117.16 529.640   4
 -10   0  -1 2073.66 325.288   6
  10   0   1 2418.97 355.798   1
  10   0   2 2627.05 518.602   4
  10   0   2 3668.05 448.498   1
  10   0   3 6689.71 709.267   4
  10   0   3 5901.96 529.717   1
  10   0   4 715.836 358.127   4
  10   0   4 180.692 159.040   1
  10   0   5 689.496 302.670   4
 -10   0  -5 1124.82 299.989   5
  10   0   6 116.075 292.425   4
 -10   0  -6 532.526 267.590   5
  10   0   7 198.380 291.897   4
 -10   0  -7 138.819 259.530   5
  10   1  -8 250.284 221.911   5
  10   1  -7 1453.40 379.590   4
 -10  -1   7 1623.67 406.986   6
  10   1  -6 168.180 280.437   4
 -10  -1   6-270.097 260.069   6
  10   1  -5 4370.27 560.806   4
 -10  -1   5 3648.81 490.076   6
  10   1  -4 1541.57 394.600   4
 -10  -1   4 1778.49 364.460   6
  10   1  -3 390.984 305.761   4
 -10  -1   3 92.2666 188.038   6
  10   1  -2 134.845 299.209   4
 -10  -1   2 14.2497 188.194   6
  10   1  -1 2.30189 233.143   4
 -10  -1   1-33.8344 185.797   6
  10   1   0-401.986 302.517   4
 -10  -1   0-103.876 179.156   6
  10   1   1 1977.56 468.734   4
 -10  -1  -1 2320.10 351.900   6
  10   1   1 2381.09 373.326   1
  10   1   2 3142.62 539.929   4
 -10  -1  -2 3082.64 397.345   6
  10   1   2 3426.84 451.365   1
  10   1   3-153.255 337.165   4
  10   1   3-32.3247 180.813   1
  10   1   4 4123.42 593.077   4
  10   1   4 3869.80 491.883   1
  10   1   5 48.0023 258.820   4
  10   1   5 742.387 264.828   1
  10   1   6 1442.49 409.943   4
 -10  -1  -6 964.222 328.405   5
  10   1   6 1076.41 329.164   1
  10   2  -6 1772.46 425.608   4
 -10  -2   6 1628.81 396.091   6
  10   2  -5 1532.53 412.375   4
 -10  -2   5 980.975 321.244   6
  10   2  -4 7184.06 679.833   4
 -10  -2   4 6778.72 653.507   6
  10   2  -3 3031.33 512.274   4
 -10  -2   3 2339.04 403.162   6
  10   2  -2 1494.49 399.326   4
 -10  -2   2 960.038 298.919   6
  10   2  -1-355.616 299.057   4
 -10  -2   1-160.859 256.438   6
  10   2   0 163.971 276.820   4
 -10  -2   0 204.243 199.452   6
  10   2   0-149.716 162.185   1
  10   2   1 1336.34 377.339   4
 -10  -2  -1 1816.18 338.419   6
  10   2   1 1970.31 339.014   1
  10   2   2 669.737 356.883   4
 -10  -2  -2 76.1732 211.232   6
  10   2   2 216.034 194.580   1
  10   2   3 3463.43 561.162   4
 -10  -2  -3 2997.93 407.383   6
  10   2   3 3392.31 458.646   1
  10   2   4 409.602 295.334   4
  10   2   4 473.253 240.979   1
  10   2   5 2900.15 534.165   4
  10   2   5 2985.45 488.552   1
 -10  -2  -6 321.136 229.798   5
  10   2   6 62.9527 200.117   1
  10   2   7 123.765 226.749   1
  10   3  -7 1809.22 424.791   2
 -10  -3   6-42.1525 249.401   6
  10   3  -5 1511.60 420.314   4
 -10  -3   5 2679.85 475.692   6
  10   3  -4 554.880 363.856   4
 -10  -3   4 227.260 241.980   6
  10   3  -3 874.979 366.468   4
 -10  -3   3 433.944 244.007   6
  10   3  -2-145.046 306.199   4
 -10  -3   2 388.811 269.449   6
  10   3  -1 3323.30 515.673   4
 -10  -3   1 3257.36 468.607   6
 -10  -3   0 1014.53 320.345   6
  10   3   0 606.789 218.246   1
  10   3   1 1760.68 437.414   4
 -10  -3  -1 1578.53 339.023   6
  10   3   1 1774.08 357.671   1
  10   3   2 782.111 323.957   4
 -10  -3  -2 847.291 247.273   6
  10   3   2 326.072 224.182   1
  10   3   3 141.188 299.473   4
 -10  -3  -3-22.0539 226.969   6
  10   3   3 451.420 228.975   1
  10   3   4 1108.10 439.175   4
  10   3   4 429.728 212.625   1
  10   3   5-201.948 310.141   1
  10   3   6 470.888 260.952   1
  10   3   6 891.975 371.473   2
  10   4  -7 9.96261 289.064   2
  10   4  -6 3803.40 575.559   2
 -10  -4   5-11.2971 245.967   6
  10   4  -5-341.603 298.100   2
  10   4  -4 1356.92 388.399   4
 -10  -4   4 949.867 334.081   6
  10   4  -4 1496.33 425.617   2
  10   4  -3 342.710 317.788   4
 -10  -4   3 176.636 225.786   6
  10   4  -3-250.696 265.950   2
  10   4  -2 31.8519 286.818   4
 -10  -4   2 197.794 247.561   6
  10   4  -1 323.538 300.217   4
 -10  -4   1 60.8007 219.943   6
  10   4   0 1377.56 380.631   4
 -10  -4   0 1797.58 358.703   6
  10   4   0 1795.01 384.099   1
  10   4   1 500.438 308.024   4
 -10  -4  -1 550.004 276.536   6
  10   4   1 204.079 279.046   2
  10   4   1 329.548 214.363   1
  10   4   2 397.032 268.357   4
 -10  -4  -2 586.862 268.635   6
  10   4   2 953.501 376.212   2
  10   4   2 797.654 310.307   1
  10   4   3 845.459 369.588   4
 -10  -4  -3 35.9707 308.042   6
  10   4   3 25.8696 218.854   1
  10   4   3 328.775 284.449   2
 -10  -4  -4 206.243 241.411   6
  10   4   4 28.9109 249.707   1
  10   4   4 262.755 298.640   2
  10   4   5 219.214 200.416   1
  10   4   5 150.337 264.052   2
  10   4   6 138.786 242.522   2
  10   5  -4 209.289 299.674   2
  10   5  -3 173.435 249.736   4
 -10  -5   3-270.073 297.295   6
  10   5  -2-161.986 272.942   4
 -10  -5   2-12.1149 231.590   6
  10   5  -2 267.356 295.527   2
  10   5  -1 1008.09 365.257   4
 -10  -5   1 442.537 297.608   6
  10   5  -1 945.894 395.283   2
  10   5   0 204.621 256.231   4
 -10  -5   0 333.750 316.828   6
  10   5   0 282.817 288.513   2
  10   5   0 378.156 276.781   1
  10   5   1 1821.89 437.586   4
 -10  -5  -1 939.222 296.579   6
  10   5   1 1626.55 415.788   2
  10   5   1 1231.89 337.523   1
  10   5   2 280.383 304.370   4
 -10  -5  -2 225.508 266.074   6
  10   5   2 330.297 295.863   1
 -10  -5  -3-43.1466 283.277   6
 -10  -5  -4 410.736 279.272   6
  10   6  -2 568.957 368.593   4
  10   6  -1-44.9805 308.687   4
  10   6   0 788.647 395.025   4
  10   6   1 713.128 337.600   4
  10   7  -1-108.274 340.735   4
  11  -6  -1 717.556 384.916   4
  11  -6   0 663.292 345.841   4
  11  -6   1 2709.34 549.256   4
  11  -6   2 1302.86 431.995   4
  11  -6   3 425.993 310.188   4
  11  -6   4 158.535 320.760   3
  11  -6   4 138.849 273.415   4
  11  -6   5 300.074 292.086   3
  11  -5  -3 734.410 353.736   4
  11  -5  -2 397.751 297.590   4
  11  -5  -1 1565.08 392.647   4
  11  -5   0 1568.31 424.631   4
  11  -5   1 1163.26 387.296   4
  11  -5   2 564.027 368.741   4
  11  -5   3 1267.57 433.855   4
  11  -5   4 775.111 358.647   3
  11  -5   4 733.730 392.880   4
  11  -5   5 488.048 365.815   4
 -11   4   6-11.3895 224.625   6
  11  -4  -5 2276.28 456.708   4
 -11   4   5 2637.84 459.419   6
  11  -4  -4 335.216 284.833   4
 -11   4   4 477.199 287.580   6
  11  -4  -3-8.60752 257.559   4
  11  -4  -2 1623.00 439.996   4
  11  -4  -1 778.299 361.845   4
  11  -4   0 2627.40 499.072   4
  11  -4   1 840.100 361.709   4
  11  -4   2 34.7728 327.282   4
  11  -4   3 41.9370 288.162   4
  11  -4   4-337.696 391.227   4
  11  -4   5 1301.95 408.978   4
  11  -3  -6 985.334 372.340   4
 -11   3   6 1122.68 318.667   6
  11  -3  -5 1357.34 346.859   4
 -11   3   5 1016.21 282.675   6
  11  -3  -4 1157.40 406.061   4
 -11   3   4 1561.48 345.228   6
  11  -3  -3 3914.52 571.339   4
 -11   3   3 4418.88 508.384   6
  11  -3  -2-173.031 312.639   4
  11  -3  -1 3945.36 578.722   4
  11  -3   0 385.337 295.720   4
  11  -3   1 467.250 336.972   4
  11  -3   2-363.328 334.345   4
  11  -3   3 1189.97 368.318   4
  11  -3   4 3143.17 585.781   4
  11  -3   5 855.125 381.571   4
  11  -2  -7-324.421 335.864   4
  11  -2  -6 706.956 323.208   4
 -11   2   6 100.218 202.535   6
  11  -2  -5 622.022 344.835   4
 -11   2   5 708.794 241.455   6
  11  -2  -4 2620.32 520.290   4
 -11   2   4 3413.58 457.470   6
  11  -2  -3 182.631 276.612   4
 -11   2   3 33.0480 208.322   6
  11  -2  -2 2621.57 460.497   4
 -11   2   2 2288.01 354.608   6
  11  -2  -1 591.209 331.952   4
  11  -2   0 5592.49 704.693   4
  11  -2   1 334.445 303.353   4
  11  -2   2-296.662 331.687   4
  11  -2   3 1121.82 431.060   4
 -11   2  -3 832.756 241.424   5
  11  -2   4 477.773 286.588   4
 -11   2  -4 407.958 276.940   5
  11  -2   5 909.842 392.930   4
 -11   2  -5 908.289 301.142   5
 -11   2  -6 256.081 315.933   5
  11  -1  -7-261.753 293.382   4
  11  -1  -6 486.520 295.750   4
 -11   1   6 167.259 243.539   6
  11  -1  -5 775.166 366.232   4
 -11   1   5 371.275 235.211   6
  11  -1  -4 46.8242 260.488   4
 -11   1   4 997.739 323.358   6
  11  -1  -3 258.454 288.258   4
 -11   1   3 928.867 314.005   6
  11  -1  -2 1209.40 415.368   4
 -11   1   2 1011.67 275.792   6
  11  -1  -1 2853.78 544.280   4
 -11   1   1 1236.78 295.207   6
  11  -1   0 48.2840 325.230   4
  11  -1   1 1381.59 411.947   4
  11  -1   2 920.277 377.648   4
  11  -1   3 589.730 362.287   4
  11  -1   4 2742.89 547.393   4
 -11   1  -4 1652.21 393.284   5
  11  -1   5 510.176 329.349   4
 -11   1  -5 311.224 225.138   5
 -11   1  -6 564.306 291.470   5
  11   0  -8-146.914 333.044   4
  11   0  -7 1522.84 440.002   4
  11   0  -6 132.007 299.498   4
 -11   0   6-547.170 390.170   6
  11   0  -5 3329.38 509.617   4
 -11   0   5 3237.79 491.888   6
  11   0  -4 1754.45 469.453   4
 -11   0   4 1097.13 323.048   6
  11   0  -3 738.144 368.019   4
 -11   0   3 338.107 215.051   6
  11   0  -2 681.893 369.885   4
 -11   0   2 323.149 226.774   6
  11   0  -1 205.627 320.831   4
 -11   0   1-138.425 225.133   6
  11   0   0 778.502 358.207   4
 -11   0   0 747.844 256.446   6
  11   0   1 143.625 311.133   4
  11   0   2 915.171 390.308   4
  11   0   3-240.861 314.371   4
  11   0   4 838.948 340.093   4
 -11   0  -5 545.080 232.477   5
  11   1  -7 240.695 353.942   4
  11   1  -6 2634.61 575.342   4
  11   1  -5-149.129 359.978   4
 -11  -1   5 427.716 253.615   6
  11   1  -4 1121.09 355.318   4
 -11  -1   4 1332.20 339.881   6
  11   1  -3 877.924 396.976   4
 -11  -1   3 190.003 204.817   6
  11   1  -2 1576.74 371.318   4
 -11  -1   2 275.424 188.962   6
  11   1  -1 1563.77 442.171   4
 -11  -1   1 1577.82 326.199   6
  11   1   0-324.885 267.601   4
 -11  -1   0 164.104 223.590   6
  11   1   1 400.583 303.648   4
  11   1   1 707.332 287.873   1
  11   1   2-29.8716 358.829   4
  11   1   2 357.534 243.328   1
  11   1   3 5460.42 722.825   4
  11   1   3 4785.00 552.227   1
  11   1   4 1540.69 353.724   1
 -11  -1  -5 1341.77 375.013   5
  11   2  -6 854.419 452.929   4
  11   2  -5 3536.15 601.340   4
 -11  -2   5 2911.75 516.784   6
  11   2  -4 2278.38 459.086   4
 -11  -2   4 1522.51 372.954   6
  11   2  -3-111.658 292.495   4
 -11  -2   3 221.242 236.013   6
  11   2  -2 117.973 287.798   4
 -11  -2   2 22.3431 200.377   6
  11   2  -1 1039.52 370.238   4
 -11  -2   1 2280.27 373.315   6
  11   2   0 1055.43 397.266   4
 -11  -2   0-86.9947 273.403   6
  11   2   1 318.249 340.835   4
 -11  -2  -1-122.534 201.876   6
  11   2   1 245.134 194.056   1
  11   2   2 1419.31 395.385   4
  11   2   2 1698.11 381.779   1
  11   2   3 321.636 329.639   4
  11   2   3-77.2584 257.175   1
  11   2   4 1682.43 358.596   1
  11   2   5 319.770 283.228   1
  11   3  -5-3.85714 347.492   4
  11   3  -4 2832.50 550.563   4
  11   3  -3-602.847 364.758   4
 -11  -3   3 99.7160 256.299   6
  11   3  -2 1718.02 444.573   4
 -11  -3   2 1420.45 326.051   6
  11   3  -1 575.122 358.591   4
 -11  -3   1 135.207 228.601   6
  11   3   0 5420.13 611.218   4
 -11  -3   0 4080.59 451.442   6
  11   3   1-123.600 334.251   4
 -11  -3  -1 88.9718 241.690   6
  11   3   1 70.6723 245.247   1
 -11  -3  -2-960.329 298.557   6
  11   3   2-217.945 310.939   1
  11   3   3 3.55471 247.424   1
  11   4  -4-77.2618 374.200   4
  11   4  -3 890.479 392.894   4
  11   4  -2-108.822 375.897   4
 -11  -4   2 198.474 256.532   6
  11   4  -1 991.677 354.845   4
 -11  -4   1 1583.87 404.729   6
  11   4   0-508.082 312.423   4
 -11  -4   0 212.178 290.074   6
 -11  -4  -1 1132.77 310.540   6
  11   4   1 165.675 244.830   1
 -11  -4  -2-276.450 279.685   6
  11   5  -3-148.109 340.623   4
  11   5  -2 817.907 363.248   4
 -12   2   5 136.310 205.730   6
 -12   2   4 2615.41 406.589   6
 -12   1   5-231.873 253.618   6
 -12   1   4 483.047 267.731   6
 -12   1   3 560.689 253.999   6
 -12   1  -4 817.140 330.071   5
 -12   0   4 321.600 245.387   6
 -12   0   3 194.074 237.096   6
 -12   0   2-34.0249 233.440   6
 -12  -1   3 800.103 322.327   6
 -12  -1   2 1754.91 369.070   6
 -12  -1   1 1332.42 354.466   6
 -12  -2   2 756.951 300.106   6
 -12  -2   1 588.876 298.740   6
  12   2   2 109.924 214.351   1
 -12  -3   0-57.6144 334.720   6
   0   0   0    0.00    0.00   0

_computing_data_collection     'CrysAlisPro system (CCD 38.46 (release 23-01-2017))'
_computing_cell_refinement     'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction      'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_cell_length_a                  9.5095(3)
_cell_length_b                  9.7002(3)
_cell_length_c                  10.5078(3)
_cell_angle_alpha               90.848(2)
_cell_angle_beta                92.590(3)
_cell_angle_gamma               97.038(3)
_cell_volume                    960.79(5)
_cell_formula_units_Z                      2.00
_cell_measurement_reflns_used   5430
_cell_measurement_theta_min     3.3880
_cell_measurement_theta_max     28.6830
_cell_oxdiff_length_a                  9.5095(3)
_cell_oxdiff_length_b                  9.7002(3)
_cell_oxdiff_length_c                  10.5078(3)
_cell_oxdiff_angle_alpha               90.848(2)
_cell_oxdiff_angle_beta                92.590(3)
_cell_oxdiff_angle_gamma               97.038(3)
_cell_oxdiff_volume                    960.79(5)
_cell_oxdiff_measurement_reflns_used   5430
_exptl_crystal_size_max                             0.586
_exptl_crystal_size_mid                             0.344
_exptl_crystal_size_min                             0.203
_exptl_crystal_density_diffrn                       1.536
_exptl_crystal_F_000                              462.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
  -4   13    5 0.1686
  -3    7   13 0.2387
   2   -6  -13 0.2232
  -6   -5  -11 0.1727
 -12   -3   -5 0.0924
   9    8    3 0.0902
  13    2    0 0.1210
 -12    1    8 0.1865
  -1   13   -4 0.1895
  12   -2   -8 0.1859
   7   -7   10 0.2376
   7    9    7 0.1286
   3   12    4 0.1267
  -9   -5   -8 0.1295
  10    7    4 0.0920
  -9   11   -4 0.1886
   4  -13    2 0.1428
  10    8   -1 0.0887
 -13   -1    0 0.0894
 -12   -5    0 0.0926
  11   -9    2 0.1412
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.8210 12.5649  5.1657 -0.0065 -0.4904  0.8714
-2.6360  7.0115 12.5280 -0.0225 -0.9182  0.3954
 2.4848 -6.4037 -12.9216  0.0234  0.9375 -0.3472
-5.6450 -5.4322 -11.2147 -0.5555  0.8087 -0.1933
-11.7445 -2.9318 -4.5993 -0.9420  0.3355 -0.0083
 9.1502  8.1249  3.1904  0.8572 -0.3019  0.4171
12.7716  2.4646  0.0827  0.9996 -0.0280  0.0082
-11.5129  0.8969  8.1458 -0.8190 -0.5595  0.1268
-1.3460 13.1818 -4.1557  0.1722  0.1263  0.9769
11.6696 -1.9993 -7.8309  0.8078  0.5512 -0.2088
 7.2755 -7.4804  9.9394  0.3997 -0.5752 -0.7137
 6.6289  8.9866  6.5852  0.6951 -0.5397  0.4750
 3.0845 12.2527  3.7491  0.4962 -0.3892  0.7761
-8.8654 -5.0961 -8.2195 -0.7814  0.6034 -0.1591
 9.6517  7.3882  3.5312  0.8794 -0.3160  0.3560
-8.6486 10.6908 -4.0346 -0.4220  0.1434  0.8952
 3.6843 -13.3735  2.1621 -0.0067  0.0101 -0.9999
 9.7767  8.0638 -0.8885  0.8946 -0.0285  0.4460
-13.1249 -0.9582 -0.3301 -0.9942  0.0271  0.1037
-11.8532 -4.8493  0.3168 -0.9814  0.0290 -0.1900
10.8095 -9.1297  1.8028  0.6111 -0.0112 -0.7915
_exptl_absorpt_coefficient_mu                       0.829
_exptl_absorpt_correction_T_min                     0.719
_exptl_absorpt_correction_T_max                     0.891
_exptl_absorpt_correction_type            analytical
_exptl_absorpt_process_details
)
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
)
_oxdiff_exptl_absorpt_empirical_full_min           0.903
_oxdiff_exptl_absorpt_empirical_full_max           1.163
_oxdiff_exptl_absorpt_empirical_details
)
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
)
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Sapphire2, large Be window'
_diffrn_detector 'CCD plate'
_diffrn_detector_type 'Sapphire2, large Be window'
_diffrn_detector_area_resol_mean 8.3438
_diffrn_reflns_number 12484
_diffrn_reflns_av_R_equivalents 0.0313
_diffrn_reflns_av_sigmaI/netI 0.0486
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_theta_min 2.9008
_diffrn_reflns_theta_max 28.9754
_diffrn_measured_fraction_theta_max 0.8849
_diffrn_reflns_theta_full 26.3154
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0741534000
_diffrn_orient_matrix_UB_12       0.0212429000
_diffrn_orient_matrix_UB_13       0.0019183000
_diffrn_orient_matrix_UB_21       0.0004466000
_diffrn_orient_matrix_UB_22      -0.0114335000
_diffrn_orient_matrix_UB_23      -0.0668012000
_diffrn_orient_matrix_UB_31      -0.0127283000
_diffrn_orient_matrix_UB_32       0.0696321000
_diffrn_orient_matrix_UB_33      -0.0100871000
_diffrn_measurement_details
)
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
#--------------------------------------------------------------------------
  1  \w    -70.00  52.00   1.00   13.00    --   19.16 -37.00 -90.00  122
  2  \w     20.00  98.00   1.00   13.00    --   19.16-160.00  76.00   78
  3  \w    -26.00  24.00   1.00   13.00    --  -19.39 -98.00  90.00   50
  4  \w   -111.00  12.00   1.00   13.00    --  -19.39 -57.00-180.00  123
  5  \w    -53.00  70.00   1.00   13.00    --  -19.39  37.00 120.00  123
  6  \w    -12.00 111.00   1.00   13.00    --   19.16  57.00  30.00  123
  7  \w    -98.00 -69.00   1.00   13.00    --  -19.39 160.00 107.00   29
)
_diffrn_measurement_method '\w scans'
_reflns_odcompleteness_completeness		99.85
_reflns_odcompleteness_theta		26.32
_reflns_odcompleteness_iscentric		1

;
_shelx_hkl_checksum              74992
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4887(3) -0.0134(3) 0.2306(3) 0.0399(6) Uani 1 1 d . . . . .
H1A H 0.429746 -0.084835 0.176716 0.048 Uiso 1 1 calc R U . . .
H1B H 0.425220 0.037764 0.280478 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5891(3) -0.0808(3) 0.3190(3) 0.0395(6) Uani 1 1 d . . . . .
H2A H 0.535550 -0.131959 0.385978 0.047 Uiso 1 1 calc R U . . .
H2B H 0.638052 -0.147471 0.270580 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7541(3) 0.0057(2) 0.4852(2) 0.0298(5) Uani 1 1 d . . . . .
C4 C 0.8609(3) 0.0970(2) 0.5548(2) 0.0275(5) Uani 1 1 d . . . . .
C5 C 0.9099(3) 0.0543(3) 0.6737(2) 0.0356(6) Uani 1 1 d . . . . .
H5 H 0.871144 -0.033201 0.704372 0.043 Uiso 1 1 calc R U . . .
C6 C 1.0117(3) 0.1346(3) 0.7470(2) 0.0403(6) Uani 1 1 d . . . . .
H6 H 1.042406 0.103915 0.827898 0.048 Uiso 1 1 calc R U . . .
C7 C 1.0698(3) 0.2621(3) 0.7011(3) 0.0395(6) Uani 1 1 d . . . . .
H7 H 1.142374 0.317717 0.750234 0.047 Uiso 1 1 calc R U . . .
C8 C 1.0233(3) 0.3083(3) 0.5853(2) 0.0360(6) Uani 1 1 d . . . . .
H8 H 1.063645 0.395965 0.556176 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9177(2) 0.2287(2) 0.5096(2) 0.0273(5) Uani 1 1 d . . . . .
C10 C 0.8697(3) 0.2712(3) 0.0285(2) 0.0352(6) Uani 1 1 d . . . . .
H10A H 0.788204 0.232915 -0.028689 0.042 Uiso 1 1 calc R U . . .
H10B H 0.957061 0.276448 -0.020022 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8483(3) 0.4137(2) 0.0780(2) 0.0330(6) Uani 1 1 d . . . . .
H11A H 0.935098 0.457116 0.125679 0.040 Uiso 1 1 calc R U . . .
H11B H 0.827315 0.474215 0.006344 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6338(3) 0.4795(2) 0.1512(2) 0.0266(5) Uani 1 1 d . . . . .
C13 C 0.5139(3) 0.4800(2) 0.2279(2) 0.0272(5) Uani 1 1 d . . . . .
C14 C 0.4238(3) 0.5829(2) 0.2043(2) 0.0344(6) Uani 1 1 d . . . . .
H14 H 0.441919 0.644080 0.135464 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3115(3) 0.5969(3) 0.2774(3) 0.0452(7) Uani 1 1 d . . . . .
H15 H 0.251529 0.666504 0.260397 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3702(3) 0.4043(3) 0.4029(3) 0.0487(8) Uani 1 1 d . . . . .
H17 H 0.349649 0.344075 0.471945 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2870(3) 0.5063(3) 0.3780(3) 0.0556(9) Uani 1 1 d . . . . .
H16 H 0.210045 0.515890 0.430634 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4850(3) 0.3869(2) 0.3289(2) 0.0330(6) Uani 1 1 d . . . . .
N1 N 0.5767(2) 0.0834(2) 0.15031(19) 0.0347(5) Uani 1 1 d . . . . .
H1C H 0.520817 0.134505 0.102642 0.042 Uiso 1 1 calc R U . . .
H1D H 0.626327 0.035143 0.096754 0.042 Uiso 1 1 calc R U . . .
N4 N 0.7290(2) 0.39590(19) 0.16214(18) 0.0271(4) Uani 1 1 d . . . . .
N3 N 0.8818(2) 0.1821(2) 0.14025(19) 0.0328(5) Uani 1 1 d . . . . .
H3C H 0.970109 0.200736 0.178228 0.039 Uiso 1 1 calc R U . . .
H3D H 0.868937 0.091188 0.114592 0.039 Uiso 1 1 calc R U . . .
N2 N 0.6933(2) 0.02922(19) 0.37739(19) 0.0296(4) Uani 1 1 d . . . . .
N5 N 0.7476(2) 0.8212(2) 0.9612(2) 0.0375(5) Uani 1 1 d . . . . .
O1 O 0.87366(19) 0.27741(17) 0.40022(16) 0.0372(4) Uani 1 1 d . . . . .
O2 O 0.5650(2) 0.28792(17) 0.35557(16) 0.0393(4) Uani 1 1 d . . . . .
O3 O 0.6346(2) 0.7955(2) 1.0171(2) 0.0594(6) Uani 1 1 d . . . . .
O4 O 0.8086(3) 0.9410(2) 0.9595(2) 0.0706(7) Uani 1 1 d . . . . .
O5 O 0.7978(3) 0.7265(2) 0.9092(3) 0.0844(9) Uani 1 1 d . . . . .
Fe1 Fe 0.72213(4) 0.21916(3) 0.27758(3) 0.02859(12) Uani 1 1 d . . . . .
H3 H 0.734(3) -0.082(3) 0.524(2) 0.034 Uiso 1 1 d . U . . .
H12 H 0.640(3) 0.547(3) 0.091(2) 0.034 Uiso 1 1 d . U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0325(15) 0.0413(15) 0.0443(16) 0.0042(12) 0.0001(12) -0.0015(12)
C2 0.0456(17) 0.0293(13) 0.0420(15) 0.0057(11) -0.0033(12) -0.0006(12)
C3 0.0357(14) 0.0231(11) 0.0323(13) 0.0076(10) 0.0071(10) 0.0073(10)
C4 0.0308(13) 0.0259(11) 0.0282(12) 0.0030(9) 0.0052(10) 0.0110(10)
C5 0.0492(17) 0.0293(13) 0.0301(13) 0.0054(10) 0.0012(11) 0.0115(12)
C6 0.0540(18) 0.0390(14) 0.0306(14) -0.0010(11) -0.0059(12) 0.0197(13)
C7 0.0341(15) 0.0419(15) 0.0429(16) -0.0078(12) -0.0061(12) 0.0110(12)
C8 0.0335(15) 0.0337(13) 0.0407(15) 0.0031(11) 0.0055(11) 0.0022(11)
C9 0.0281(13) 0.0279(12) 0.0279(12) 0.0044(9) 0.0069(10) 0.0093(10)
C10 0.0369(15) 0.0381(14) 0.0334(14) 0.0062(11) 0.0107(11) 0.0115(12)
C11 0.0311(14) 0.0318(13) 0.0381(14) 0.0096(10) 0.0133(11) 0.0072(11)
C12 0.0316(14) 0.0224(11) 0.0265(12) 0.0048(9) 0.0025(10) 0.0045(10)
C13 0.0301(13) 0.0239(11) 0.0279(12) 0.0008(9) 0.0035(10) 0.0037(10)
C14 0.0356(15) 0.0299(13) 0.0396(14) 0.0068(11) 0.0055(11) 0.0095(11)
C15 0.0438(17) 0.0356(14) 0.0611(19) 0.0110(13) 0.0169(14) 0.0176(13)
C17 0.059(2) 0.0374(15) 0.0556(18) 0.0149(13) 0.0315(15) 0.0185(14)
C16 0.055(2) 0.0464(17) 0.073(2) 0.0155(15) 0.0410(17) 0.0190(15)
C18 0.0420(15) 0.0237(12) 0.0351(14) 0.0034(10) 0.0124(11) 0.0078(11)
N1 0.0316(12) 0.0435(12) 0.0306(11) 0.0075(9) 0.0013(9) 0.0106(10)
N4 0.0293(11) 0.0248(10) 0.0283(10) 0.0034(8) 0.0069(8) 0.0056(8)
N3 0.0312(12) 0.0289(10) 0.0408(12) 0.0064(9) 0.0049(9) 0.0113(9)
N2 0.0311(12) 0.0239(10) 0.0342(11) 0.0034(8) 0.0014(9) 0.0040(8)
N5 0.0398(14) 0.0364(12) 0.0367(12) 0.0030(10) -0.0075(10) 0.0093(10)
O1 0.0435(11) 0.0343(9) 0.0319(9) 0.0128(7) -0.0016(8) -0.0023(8)
O2 0.0509(12) 0.0330(9) 0.0394(10) 0.0133(8) 0.0199(8) 0.0180(9)
O3 0.0547(14) 0.0707(15) 0.0598(14) 0.0298(11) 0.0227(11) 0.0250(12)
O4 0.118(2) 0.0344(11) 0.0532(14) 0.0075(10) -0.0010(13) -0.0145(12)
O5 0.0563(16) 0.0565(15) 0.142(3) -0.0309(15) 0.0271(16) 0.0112(12)
Fe1 0.0340(2) 0.02598(19) 0.0275(2) 0.00751(13) 0.00455(14) 0.00850(14)
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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
N1 C1 C2 107.2(2) . . ?
N1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 108.2(2) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 126.6(2) . . ?
N2 C3 H3 120.2(15) . . ?
C4 C3 H3 113.0(15) . . ?
C5 C4 C9 118.9(2) . . ?
C5 C4 C3 117.9(2) . . ?
C9 C4 C3 123.1(2) . . ?
C6 C5 C4 122.1(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 118.9(2) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 121.3(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
O1 C9 C8 119.7(2) . . ?
O1 C9 C4 122.3(2) . . ?
C8 C9 C4 118.0(2) . . ?
N3 C10 C11 107.14(19) . . ?
N3 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
N3 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N4 C11 C10 107.35(19) . . ?
N4 C11 H11A 110.2 . . ?
C10 C11 H11A 110.2 . . ?
N4 C11 H11B 110.2 . . ?
C10 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N4 C12 C13 125.8(2) . . ?
N4 C12 H12 120.5(16) . . ?
C13 C12 H12 113.7(16) . . ?
C14 C13 C18 119.1(2) . . ?
C14 C13 C12 117.5(2) . . ?
C18 C13 C12 123.3(2) . . ?
C15 C14 C13 121.8(2) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 118.2(2) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C16 C15 121.9(3) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
O2 C18 C17 120.1(2) . . ?
O2 C18 C13 122.0(2) . . ?
C17 C18 C13 117.9(2) . . ?
C1 N1 Fe1 107.48(15) . . ?
C1 N1 H1C 110.2 . . ?
Fe1 N1 H1C 110.2 . . ?
C1 N1 H1D 110.2 . . ?
Fe1 N1 H1D 110.2 . . ?
H1C N1 H1D 108.5 . . ?
C12 N4 C11 118.42(19) . . ?
C12 N4 Fe1 126.62(16) . . ?
C11 N4 Fe1 114.65(14) . . ?
C10 N3 Fe1 110.30(14) . . ?
C10 N3 H3C 109.6 . . ?
Fe1 N3 H3C 109.6 . . ?
C10 N3 H3D 109.6 . . ?
Fe1 N3 H3D 109.6 . . ?
H3C N3 H3D 108.1 . . ?
C3 N2 C2 118.2(2) . . ?
C3 N2 Fe1 125.68(17) . . ?
C2 N2 Fe1 116.02(15) . . ?
O5 N5 O4 120.3(3) . . ?
O5 N5 O3 119.3(2) . . ?
O4 N5 O3 120.4(2) . . ?
C9 O1 Fe1 134.55(15) . . ?
C18 O2 Fe1 134.75(15) . . ?
O1 Fe1 O2 101.31(8) . . ?
O1 Fe1 N4 100.79(7) . . ?
O2 Fe1 N4 86.16(7) . . ?
O1 Fe1 N2 86.68(7) . . ?
O2 Fe1 N2 92.60(7) . . ?
N4 Fe1 N2 172.52(8) . . ?
O1 Fe1 N1 159.90(7) . . ?
O2 Fe1 N1 90.64(8) . . ?
N4 Fe1 N1 96.04(7) . . ?
N2 Fe1 N1 76.59(7) . . ?
O1 Fe1 N3 88.53(8) . . ?
O2 Fe1 N3 162.03(7) . . ?
N4 Fe1 N3 77.18(7) . . ?
N2 Fe1 N3 103.04(7) . . ?
N1 Fe1 N3 84.55(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.478(3) . ?
C1 C2 1.515(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.471(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.285(3) . ?
C3 C4 1.430(3) . ?
C3 H3 0.95(2) . ?
C4 C5 1.400(3) . ?
C4 C9 1.421(3) . ?
C5 C6 1.366(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(3) . ?
C8 H8 0.9500 . ?
C9 O1 1.319(3) . ?
C10 N3 1.477(3) . ?
C10 C11 1.510(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N4 1.465(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N4 1.290(3) . ?
C12 C13 1.426(3) . ?
C12 H12 0.92(3) . ?
C13 C14 1.411(3) . ?
C13 C18 1.418(3) . ?
C14 C15 1.362(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C17 C16 1.362(4) . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C18 O2 1.322(3) . ?
N1 Fe1 2.184(2) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N4 Fe1 2.1107(18) . ?
N3 Fe1 2.198(2) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N2 Fe1 2.1277(18) . ?
N5 O5 1.220(3) . ?
N5 O4 1.233(3) . ?
N5 O3 1.248(3) . ?
O1 Fe1 1.9151(17) . ?
O2 Fe1 1.9204(17) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10B O5 0.99 2.56 3.197(4) 121.9 2_766 yes
C12 H12 O3 0.92(3) 2.55(2) 3.391(3) 153(2) 1_554 yes
N1 H1C N5 0.91 2.70 3.487(3) 145.6 2_666 yes
N1 H1C O3 0.91 2.08 2.973(3) 166.1 2_666 yes
N1 H1D O3 0.91 2.47 3.224(3) 140.3 1_544 yes
N1 H1D O4 0.91 2.55 3.443(3) 167.7 1_544 yes
N3 H3C O5 0.91 2.46 3.135(3) 131.7 2_766 yes
