Thermal evolution of the Ca2B2O5 crystal structure through γ ↔ β′ ↔ α phase transitions and the crystal structure of the incommensurately modulated β′-phase
Kopylova, Yu. O.; Volkov, S. N.; Krzhizhanovskaya, M. G.; Banaru, A. M.; Yukhno, V. A.; Aksenov, S. M.; Bubnova, R. S.; CrystEngComm 27 (2025) 4196–4208; doi:10.1039/D5CE00200A

data_7250398
_publ_section_title
;
 Thermal evolution of the Ca2B2O5 crystal structure through \g &#x2194;
 \b&#x2032; &#x2194; \a phase transitions and the crystal structure of the
 incommensurately modulated \b&#x2032;-phase
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4196
_journal_page_last               4208
_journal_paper_doi               10.1039/D5CE00200A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'B2 Ca2 O5'
_chemical_formula_weight         181.8
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_block_doi                 10.5517/ccdc.csd.cc2mfvwt
_audit_update_record
;
2025-02-23 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.336
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.6489
_cell_length_b                   5.2142
_cell_length_c                   11.601
_cell_measurement_reflns_used    918
_cell_measurement_temperature    900.0(8)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      4.27
_cell_volume                     220.538
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_diffrn_ambient_temperature      900
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1703
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         3.52
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.7373
_exptl_crystal_description       prizm
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.1742
_refine_ls_goodness_of_fit_ref   2.0051
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.0154
_refine_ls_shift/su_mean         0.0029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                402
_reflns_number_total             526
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5ce00200a2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250398--7250409.cif.
;
_cod_original_cell_volume        220.5383
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               7250398
_jana_m40_file
;
    5    0    0    1    0
 2.291837 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Ca1       1  2     1.000000 0.765188-0.400159 0.143290
 0.024937 0.028331 0.059209-0.001567 0.001734 0.010969      0111111111
O1        3  2     1.000000 0.750310 0.830344 0.404179
 0.040254 0.023444 0.180962-0.002813-0.017756-0.004658      0111111111
O2        3  2     1.000000 0.751153 0.407448 0.328078
 0.057413 0.052471 0.050738 0.019765-0.002463-0.021827      0111111111
O3        3  2     0.500000 0.474221 0.074991-0.012902
 0.081648 0.058475 0.049134 0.033085 0.029692 0.010045      0111111111
B1        2  2     1.000000 0.677345 0.583566 0.407680
 0.023653 0.026986 0.029139 0.002376 0.000639 0.000759      0111111111
--------------------------   s.u. block   --------------------------------------
 0.014311 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Ca1                0.000000 0.000247 0.000161 0.000090
 0.000580 0.000612 0.000757 0.000324 0.000434 0.000418
O1                 0.000000 0.000959 0.000694 0.000470
 0.002339 0.001846 0.005633 0.001528 0.002682 0.002422
O2                 0.000000 0.001059 0.000626 0.000333
 0.002603 0.002427 0.002433 0.001554 0.001873 0.001663
O3                 0.000000 0.002918 0.001280 0.000832
 0.006283 0.006460 0.005365 0.005283 0.004582 0.004649
B1                 0.000000 0.001299 0.000846 0.000435
 0.002364 0.002525 0.002543 0.001733 0.001811 0.001851
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.964346-0.014444 0.833018      000  0  0  0
     0.41     0.22
Max2      1  1     1.000000 0.453611-0.001928 0.603740      000  0  0  0
     0.25     0.20
Max3      1  1     1.000000 0.339377 0.193920 0.560858      000  0  0  0
     0.24     0.13
Max4      1  1     1.000000 0.115812 0.199473 0.563564      000  0  0  0
     0.23     0.13
Max5      1  1     1.000000 0.310257 0.200408 0.669982      000  0  0  0
     0.25     0.12
Max6      1  1     1.000000 0.396015 0.055634 0.471213      000  0  0  0
     0.21     0.11
Max7      1  1     1.000000 0.727488 0.049288 0.015696      000  0  0  0
     0.17     0.10
Max8      1  1     1.000000 0.114270-0.016736 0.656477      000  0  0  0
     0.19     0.09
Max9      1  1     1.000000 0.398250 0.075891 0.254531      000  0  0  0
     0.13     0.07
Max10     1  1     1.000000 0.134009 0.069767 0.060583      000  0  0  0
     0.12     0.07
--------------------------   Fourier minima   ----------------------------------
    1    1    1
Min1      1  1     1.000000 0.165681 0.071357 0.412303      000  0  0  0
     0.34     0.22
Min2      1  1     1.000000 0.265992-0.015080 0.315286      000  0  0  0
     0.35     0.18
Min3      1  1     1.000000 0.254969 0.146185 0.127990      000  0  0  0
     0.27     0.15
Min4      1  1     1.000000 0.295210 0.186631 0.321189      000  0  0  0
     0.24     0.14
Min5      1  1     1.000000 0.000000 0.000000 0.500000      000  0  0  0
     0.21     0.13
;
_jana_m41_file
;
usecutoff 0 cutoffmn 0.05 cutoffmx 20
usecutoffsat 0 cutoffsatmn 0.5 cutoffsatmx 20
end
*******************************************************************************
 3.648900 5.214200 11.60100 90.00000 92.33600 90.00000      000000
----------------------------   s.u. block   -----------------------------------
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
;
_jana_m50_file
;
Version Jana2020
title
cell 3.6489 5.2142 11.601 90 92.336 90
esdcell 0 0 0 0 0 0
spgroup P21/c 14 22
lattice P
symmetry x y z
symmetry -x y+1/2 -z+1/2
symmetry -x -y -z
symmetry x -y+1/2 z+1/2
unitsnumb 2
atlist Ca2 B2 O5
formtab -62
atom Ca atradius 0.81 color 90150189
atom B atradius 0.81 color 31162015
atom O atradius 0.74 color 254003000
roundmethod 1 autrefkeys 1
end
*******************************************************************************
refine
end refine
fourier
  maptype 6 positive 10 negative 5 usesnlim 1 snlmx 0.5
end fourier
dist
  angles 1 expdmax 45
  selfirst Ca1 B1
  selsecnd O1 O2 O3
end dist
contour
end contour
;
_jana_m90_file
;
eformat91 0
datblock Block1
nref 526 obslim 3 sctom90 1 norefitems 1 diffscales 1 dataave 1 scalelim 10 hklf5 0
indslowest 3 indfastest 1 addcentrsymm 0 sigimethod 1 multave 1
flimprint 5 flimcull -1 avesigwt 0 unstab 0.044472
radtype 1 dattype 1
lambda 0.71073 lpfactor 1 monangle 6.082144 perfmono 0.5
datcolltemp 900
end
Data Block1
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   1   4   3   1012.2     29.3   1   0   1  0.0000
   2   4   3    559.5     28.8   1   0   1  0.0000
   3   4   3    197.7     17.8   1   0   1  0.0000
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   0   5   3    949.2     41.9   1   0   1  0.0000
   1   5   3    673.7     40.2   1   0   1  0.0000
   2   5   3    386.3     23.8   1   0   1  0.0000
  -1   6   3    398.0     30.8   1   0   1  0.0000
   0   6   3     55.6     11.8   1   0   1  0.0000
   1   6   3    366.7     35.2   1   0   1  0.0000
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   1   0   4   3920.2    194.6   1   0   1  0.0000
   2   0   4   9809.2    325.2   1   0   1  0.0000
   3   0   4    704.4     44.8   1   0   1  0.0000
   4   0   4   1148.7    107.4   1   0   1  0.0000
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   1   1   4   4119.6    117.2   1   0   1  0.0000
   2   1   4   2332.8     76.4   1   0   1  0.0000
   3   1   4    885.1     46.4   1   0   1  0.0000
   4   1   4    335.6     34.5   1   0   1  0.0000
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   0   2   4    278.8     15.5   1   0   1  0.0000
   1   2   4      0.4      3.0   1   0   1  0.0000
   2   2   4    495.8     18.7   1   0   1  0.0000
   3   2   4      2.8      7.7   1   0   1  0.0000
   4   2   4     68.3     13.5   1   0   1  0.0000
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   2   3   4   1755.8     55.9   1   0   1  0.0000
   3   3   4   1098.2     58.0   1   0   1  0.0000
   4   3   4    257.8     38.1   1   0   1  0.0000
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   0   4   4   2369.0     90.1   1   0   1  0.0000
   1   4   4    643.7     24.1   1   0   1  0.0000
   2   4   4   1310.9     48.9   1   0   1  0.0000
   3   4   4    202.8     20.7   1   0   1  0.0000
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   0   5   4     54.0     11.5   1   0   1  0.0000
   1   5   4      2.4      8.9   1   0   1  0.0000
   2   5   4     31.0     10.0   1   0   1  0.0000
   3   5   4      6.0     17.6   1   0   1  0.0000
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   0   6   4    432.4     31.1   1   0   1  0.0000
   1   6   4     18.2     10.7   1   0   1  0.0000
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   1   1   5   6502.5    201.3   1   0   1  0.0000
   2   1   5     23.9      6.0   1   0   1  0.0000
   3   1   5   2492.3    110.2   1   0   1  0.0000
   4   1   5      9.3     13.5   1   0   1  0.0000
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  -3   2   5    359.4     23.7   1   0   1  0.0000
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  -1   2   5     81.1      6.9   1   0   1  0.0000
   0   2   5   3282.8    140.0   1   0   1  0.0000
   1   2   5      1.0      3.7   1   0   1  0.0000
   2   2   5   2396.4     78.8   1   0   1  0.0000
   3   2   5     38.9      8.0   1   0   1  0.0000
   4   2   5    765.4     84.0   1   0   1  0.0000
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  -2   3   5     28.8     11.1   1   0   1  0.0000
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   0   3   5     73.9     12.7   1   0   1  0.0000
   1   3   5    480.3     20.4   1   0   1  0.0000
   2   3   5     47.2      7.4   1   0   1  0.0000
   3   3   5    177.0     16.7   1   0   1  0.0000
   4   3   5     20.3     15.7   1   0   1  0.0000
  -3   4   5     25.5     10.5   1   0   1  0.0000
  -2   4   5     98.1     12.3   1   0   1  0.0000
  -1   4   5     79.6     10.9   1   0   1  0.0000
   0   4   5    434.3     27.1   1   0   1  0.0000
   1   4   5    152.7     15.7   1   0   1  0.0000
   2   4   5    422.6     23.7   1   0   1  0.0000
   3   4   5     81.5     14.0   1   0   1  0.0000
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  -2   5   5     55.8     13.5   1   0   1  0.0000
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   0   5   5     11.9      8.4   1   0   1  0.0000
   1   5   5   1405.2     68.6   1   0   1  0.0000
   2   5   5     21.6      9.7   1   0   1  0.0000
  -1   6   5     18.6     12.6   1   0   1  0.0000
   0   6   5    169.1     18.7   1   0   1  0.0000
   1   6   5      6.2     13.1   1   0   1  0.0000
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   0   0   6   5520.0    273.6   1   0   1  0.0000
   1   0   6   2392.7    175.9   1   0   1  0.0000
   2   0   6   1965.2    106.8   1   0   1  0.0000
   3   0   6    128.9     16.7   1   0   1  0.0000
   4   0   6    809.7     83.7   1   0   1  0.0000
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  -3   1   6     20.5      9.0   1   0   1  0.0000
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  -1   1   6     59.7      7.0   1   0   1  0.0000
   0   1   6    602.0     28.8   1   0   1  0.0000
   1   1   6     10.9      5.0   1   0   1  0.0000
   2   1   6    117.2     11.2   1   0   1  0.0000
   3   1   6    105.8     13.7   1   0   1  0.0000
   4   1   6      1.7     12.7   1   0   1  0.0000
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   0   2   6    627.9     27.6   1   0   1  0.0000
   1   2   6    398.3     16.6   1   0   1  0.0000
   2   2   6    274.1     16.1   1   0   1  0.0000
   3   2   6     41.2      9.4   1   0   1  0.0000
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  -3   3   6      0.9     11.7   1   0   1  0.0000
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  -1   3   6     -3.5      5.8   1   0   1  0.0000
   0   3   6    966.9     47.4   1   0   1  0.0000
   1   3   6    257.6     13.9   1   0   1  0.0000
   2   3   6    304.1     22.6   1   0   1  0.0000
   3   3   6    381.7     24.2   1   0   1  0.0000
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   0   4   6    744.0     39.6   1   0   1  0.0000
   1   4   6    294.4     19.5   1   0   1  0.0000
   2   4   6    459.6     25.6   1   0   1  0.0000
   3   4   6     45.5     13.1   1   0   1  0.0000
  -3   5   6     28.2     19.3   1   0   1  0.0000
  -2   5   6      8.2     10.4   1   0   1  0.0000
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   0   5   6      7.9     11.7   1   0   1  0.0000
   1   5   6     21.8     18.6   1   0   1  0.0000
   2   5   6      9.5      9.3   1   0   1  0.0000
   0   6   6    150.5     32.4   1   0   1  0.0000
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   0   1   7   2147.8     92.5   1   0   1  0.0000
   1   1   7    309.9     18.1   1   0   1  0.0000
   2   1   7   1068.4     40.8   1   0   1  0.0000
   3   1   7     98.2     12.1   1   0   1  0.0000
   4   1   7    184.3     34.2   1   0   1  0.0000
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   0   2   7    390.6     23.5   1   0   1  0.0000
   1   2   7   2450.8     85.2   1   0   1  0.0000
   2   2   7     -4.2      8.3   1   0   1  0.0000
   3   2   7    623.6     39.0   1   0   1  0.0000
   4   2   7     32.2     20.0   1   0   1  0.0000
  -3   3   7      7.7      9.1   1   0   1  0.0000
  -2   3   7     22.1      7.4   1   0   1  0.0000
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   0   3   7     47.0      9.8   1   0   1  0.0000
   1   3   7    192.4     13.9   1   0   1  0.0000
   2   3   7     29.7     11.3   1   0   1  0.0000
   3   3   7     91.8     12.9   1   0   1  0.0000
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   0   4   7    482.4     29.7   1   0   1  0.0000
   1   4   7    590.1     35.6   1   0   1  0.0000
   2   4   7    119.5     13.5   1   0   1  0.0000
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   0   5   7    766.1     53.6   1   0   1  0.0000
   1   5   7     22.4      8.6   1   0   1  0.0000
   2   5   7    497.9     41.8   1   0   1  0.0000
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   1   0   8   1805.4     99.8   1   0   1  0.0000
   2   0   8    286.4     24.8   1   0   1  0.0000
   3   0   8    835.2     55.0   1   0   1  0.0000
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   0   1   8   2434.4    103.9   1   0   1  0.0000
   1   1   8    419.4     23.0   1   0   1  0.0000
   2   1   8   1004.1     35.9   1   0   1  0.0000
   3   1   8     79.2     11.5   1   0   1  0.0000
   4   1   8    196.3     39.7   1   0   1  0.0000
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   0   2   8    140.7     14.1   1   0   1  0.0000
   1   2   8     76.0     11.4   1   0   1  0.0000
   2   2   8    102.9     13.9   1   0   1  0.0000
   3   2   8     50.0     11.7   1   0   1  0.0000
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   1   3   8   1114.7     56.6   1   0   1  0.0000
   2   3   8   1204.2     75.4   1   0   1  0.0000
   3   3   8    286.0     21.9   1   0   1  0.0000
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   0   4   8    141.0     15.9   1   0   1  0.0000
   1   4   8    486.0     32.1   1   0   1  0.0000
   2   4   8     21.8     10.1   1   0   1  0.0000
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   0   5   8     10.5      9.9   1   0   1  0.0000
   1   5   8    117.4     16.8   1   0   1  0.0000
   2   5   8     -0.2     13.9   1   0   1  0.0000
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   0   1   9     10.4      9.4   1   0   1  0.0000
   1   1   9    796.2     37.0   1   0   1  0.0000
   2   1   9     83.8      8.9   1   0   1  0.0000
   3   1   9    428.8     26.5   1   0   1  0.0000
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   0   2   9    881.0     53.8   1   0   1  0.0000
   1   2   9    828.4     43.1   1   0   1  0.0000
   2   2   9    909.8     50.1   1   0   1  0.0000
   3   2   9    325.2     26.7   1   0   1  0.0000
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   0   3   9     61.2     10.3   1   0   1  0.0000
   1   3   9    103.6     17.6   1   0   1  0.0000
   2   3   9      2.6     11.8   1   0   1  0.0000
   3   3   9     18.1     15.0   1   0   1  0.0000
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   0   4   9    166.9     17.8   1   0   1  0.0000
   1   4   9     76.8     13.6   1   0   1  0.0000
   2   4   9    215.4     26.3   1   0   1  0.0000
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   0   5   9     15.5     14.0   1   0   1  0.0000
   1   5   9    213.7     21.9   1   0   1  0.0000
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   0   0  10    562.4     57.6   1   0   1  0.0000
   1   0  10    498.8     38.6   1   0   1  0.0000
   2   0  10    528.4     59.5   1   0   1  0.0000
   3   0  10     24.6     14.4   1   0   1  0.0000
  -3   1  10    127.3     14.4   1   0   1  0.0000
  -2   1  10     84.9     10.0   1   0   1  0.0000
  -1   1  10    287.9     14.2   1   0   1  0.0000
   0   1  10     99.5     15.4   1   0   1  0.0000
   1   1  10    121.8     12.6   1   0   1  0.0000
   2   1  10      0.9      7.6   1   0   1  0.0000
   3   1  10     68.9     11.8   1   0   1  0.0000
  -3   2  10     70.5     14.4   1   0   1  0.0000
  -2   2  10      4.2      7.3   1   0   1  0.0000
  -1   2  10    406.8     19.9   1   0   1  0.0000
   0   2  10     10.6      9.0   1   0   1  0.0000
   1   2  10    105.9     13.9   1   0   1  0.0000
   2   2  10     21.9      8.1   1   0   1  0.0000
   3   2  10     10.4     16.6   1   0   1  0.0000
  -2   3  10    231.9     22.4   1   0   1  0.0000
  -1   3  10    307.9     24.9   1   0   1  0.0000
   0   3  10    155.0     15.4   1   0   1  0.0000
   1   3  10    124.2     19.0   1   0   1  0.0000
   2   3  10     11.7      9.9   1   0   1  0.0000
  -2   4  10    242.4     24.4   1   0   1  0.0000
  -1   4  10    110.4     19.2   1   0   1  0.0000
   0   4  10    173.1     23.6   1   0   1  0.0000
   1   4  10     13.3     11.0   1   0   1  0.0000
   2   4  10    202.2     38.3   1   0   1  0.0000
  -1   5  10     20.0     17.6   1   0   1  0.0000
   0   5  10     52.8     20.4   1   0   1  0.0000
   1   5  10     -8.8     14.8   1   0   1  0.0000
  -3   1  11      3.9      8.9   1   0   1  0.0000
  -2   1  11    573.7     27.3   1   0   1  0.0000
  -1   1  11    212.2     15.1   1   0   1  0.0000
   0   1  11   1563.8     91.2   1   0   1  0.0000
   1   1  11     50.3     10.4   1   0   1  0.0000
   2   1  11    449.9     27.7   1   0   1  0.0000
   3   1  11     16.9     15.2   1   0   1  0.0000
  -3   2  11    348.8     34.5   1   0   1  0.0000
  -2   2  11     13.6      8.1   1   0   1  0.0000
  -1   2  11    529.9     28.0   1   0   1  0.0000
   0   2  11     20.6     10.2   1   0   1  0.0000
   1   2  11    429.5     29.6   1   0   1  0.0000
   2   2  11      4.6      8.5   1   0   1  0.0000
   3   2  11     48.5     20.2   1   0   1  0.0000
  -2   3  11     27.6     12.1   1   0   1  0.0000
  -1   3  11     31.4     13.8   1   0   1  0.0000
   0   3  11      6.5      8.9   1   0   1  0.0000
   1   3  11      8.9     10.1   1   0   1  0.0000
   2   3  11      9.2     12.6   1   0   1  0.0000
  -1   4  11    119.5     17.4   1   0   1  0.0000
   0   4  11     14.6     13.0   1   0   1  0.0000
   1   4  11    156.7     23.1   1   0   1  0.0000
  -1   5  11    131.0     29.3   1   0   1  0.0000
   0   5  11    304.2     45.2   1   0   1  0.0000
  -3   0  12    112.3     29.3   1   0   1  0.0000
  -2   0  12     15.0     13.3   1   0   1  0.0000
  -1   0  12    328.8     29.7   1   0   1  0.0000
   0   0  12     88.6     24.4   1   0   1  0.0000
   1   0  12    703.2     51.6   1   0   1  0.0000
   2   0  12     11.8     13.2   1   0   1  0.0000
  -3   1  12      7.6     11.7   1   0   1  0.0000
  -2   1  12     55.7      8.7   1   0   1  0.0000
  -1   1  12     15.9      6.9   1   0   1  0.0000
   0   1  12     95.1     16.3   1   0   1  0.0000
   1   1  12      0.1      9.7   1   0   1  0.0000
   2   1  12    106.2     13.6   1   0   1  0.0000
  -3   2  12     46.0     22.7   1   0   1  0.0000
  -2   2  12     13.5      9.4   1   0   1  0.0000
  -1   2  12    119.2     14.5   1   0   1  0.0000
   0   2  12     -0.5      9.5   1   0   1  0.0000
   1   2  12    165.0     16.1   1   0   1  0.0000
   2   2  12     -0.5     10.4   1   0   1  0.0000
  -2   3  12    207.2     37.0   1   0   1  0.0000
  -1   3  12     98.3     19.1   1   0   1  0.0000
   0   3  12    238.1     27.3   1   0   1  0.0000
   1   3  12     20.2     10.8   1   0   1  0.0000
  -1   4  12     93.1     25.5   1   0   1  0.0000
   0   4  12     43.0     24.2   1   0   1  0.0000
  -2   1  13      4.7      9.9   1   0   1  0.0000
  -1   1  13     45.9     13.9   1   0   1  0.0000
   0   1  13     34.3     12.2   1   0   1  0.0000
   1   1  13      4.6      8.6   1   0   1  0.0000
   2   1  13     97.1     25.2   1   0   1  0.0000
  -2   2  13     60.3     17.7   1   0   1  0.0000
  -1   2  13     33.2     12.8   1   0   1  0.0000
   0   2  13    142.1     20.5   1   0   1  0.0000
   1   2  13    116.0     14.1   1   0   1  0.0000
   2   2  13     51.4     21.5   1   0   1  0.0000
  -1   3  13     24.5     20.3   1   0   1  0.0000
   0   3  13     11.4     12.2   1   0   1  0.0000
  -1   0  14    136.7     31.7   1   0   1  0.0000
   0   0  14    104.8     26.2   1   0   1  0.0000
   1   0  14     50.2     16.4   1   0   1  0.0000
  -2   1  14      5.6     13.5   1   0   1  0.0000
  -1   1  14    101.2     20.0   1   0   1  0.0000
   0   1  14      0.5     11.7   1   0   1  0.0000
   1   1  14     59.0     16.5   1   0   1  0.0000
   0   2  14      4.8     13.0   1   0   1  0.0000
   1   2  14     16.7     15.8   1   0   1  0.0000
   0   3  14     23.2     15.7   1   0   1  0.0000
  -1   1  15      5.4     16.6   1   0   1  0.0000
   0   1  15    189.6     36.2   1   0   1  0.0000
;