#------------------------------------------------------------------------------
#$Date: 2024-08-24 04:50:59 +0300 (Sat, 24 Aug 2024) $
#$Revision: 294209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/23/1572388.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_1572388
loop_
_publ_author_name
'Khatua, Snehadrinarayan'
'Patra, Sumit Kumar'
'Rabha, Monosh'
'Lyngdoh Lyngkhoi, Deikrisha'
'Gogoi, Jogat'
'Sen, Bhaskar'
_publ_section_title
;
 A dual state emission luminogen based on the 1,3,3-trimethylindoline and
 chroman-2,4-dione conjugate for highly selective dual channel detection
 of cyanide ions
;
_journal_name_full               'Sensors & Diagnostics'
_journal_paper_doi               10.1039/D4SD00155A
_journal_year                    2024
_chemical_formula_moiety         'C21  H11  Cl2  O5'
_chemical_formula_sum            'C20 H10 Cl2 O6'
_chemical_formula_weight         417.18
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-26 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                80.661(12)
_cell_angle_beta                 77.547(12)
_cell_angle_gamma                71.660(14)
_cell_formula_units_Z            2
_cell_length_a                   7.3370(11)
_cell_length_b                   9.4146(15)
_cell_length_c                   13.7164(19)
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      3.182
_cell_volume                     873.6(2)
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELX-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6295
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.182
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0885
_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)+(0.1215P)²+0.8133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2450
_reflns_number_total             3520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sd00155a2.cif
_cod_data_source_block           shelx
_cod_database_code               1572388
_shelx_shelxl_version_number     2018/3
_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_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_file
;
TITL CF solution in P-1
    shelx.res
    created by SHELXL-2018/3 at 19:14:41 on 23-May-2021
CELL  0.71073   7.3370   9.4146  13.7164   80.661   77.547   71.660
ZERR     2.00   0.0011   0.0015   0.0019    0.012    0.012    0.014
LATT   1
SFAC  C    H    CL   O
UNIT  40 20 4 12
MERG   2
OMIT     1   0   1
OMIT    -2  -5   6
OMIT     0  -5   8
OMIT    -2   1   9
OMIT     6   0   5
OMIT     1   8   4
OMIT    -4   1   7
OMIT     2   2   8
OMIT    -2   5   8
OMIT     4   8   1
OMIT     2  -5  10
OMIT     1   7   4
OMIT     0   1  11
OMIT    -4  -4   2
OMIT     0   3  14
OMIT     6   0   3
OMIT    -3   2   7
OMIT     5   5   3
OMIT    -4   3  10
OMIT     8   0   7
OMIT     2   1  16
SHEL 100 0.8
OMIT     3   8   6
OMIT    -3  -3   1
OMIT    -4  -5   4
OMIT     0   6   0
OMIT    -1  -2   5
OMIT     0   2   6
OMIT     1   4   4
OMIT     0   5   2
OMIT    -3  -2   3
OMIT     2   7   4
OMIT    -2   3  12
OMIT    -3  -4   6
OMIT     7   9   9
OMIT     0   5  10
OMIT    -4   2   7
OMIT    -7   1   0
OMIT     1   0   7
OMIT     4  10   6
OMIT     5   8   8
OMIT    -2  -8   1
OMIT    -1  -2   6
OMIT    -6  -5   4
OMIT     3   4   6
OMIT     0   2   2
OMIT     9   3   5
OMIT    -4 -10   4
OMIT     2   1  13
OMIT    -5 -10   2
OMIT    -1   8   2
FMAP   2
PLAN   25
SIZE     0.110   0.160   0.210
ACTA
BOND
L.S.  40
TEMP    20.00
WGHT    0.121500    0.813300
FVAR       9.59548
C1    1    0.636052    0.515033    0.593362    11.00000    0.06380    0.04182 =
         0.04492   -0.01486    0.00573   -0.01894
C2    1    0.577230    0.397498    0.663433    11.00000    0.05085    0.03443 =
         0.04137   -0.01122   -0.00098   -0.01061
C3    1    0.610607    0.256150    0.619832    11.00000    0.06434    0.04326 =
         0.06235   -0.01958    0.00088   -0.01074
AFIX  43
H3    2    0.644476    0.258737    0.550345    11.00000   -1.20000
AFIX   0
C4    1    0.495602    0.425106    0.759508    11.00000    0.03714    0.03750 =
         0.04351   -0.00290   -0.00256   -0.00975
C5    1    0.388795    0.605576    0.892472    11.00000    0.05979    0.05950 =
         0.04175   -0.01794   -0.00426   -0.01185
AFIX  43
H5    2    0.351206    0.534731    0.941612    11.00000   -1.20000
AFIX   0
C6    1    0.365901    0.747851    0.915878    11.00000    0.06827    0.08502 =
         0.06081   -0.04881   -0.01495    0.00115
AFIX  43
H6    2    0.311534    0.772974    0.980847    11.00000   -1.20000
AFIX   0
C7    1    0.422954    0.853327    0.843744    11.00000    0.06364    0.04743 =
         0.08926   -0.03887   -0.02232   -0.00334
AFIX  43
H7    2    0.407172    0.948491    0.861109    11.00000   -1.20000
AFIX   0
C8    1    0.501837    0.821035    0.747719    11.00000    0.06467    0.03539 =
         0.07781   -0.01385   -0.01665   -0.01792
AFIX  43
H8    2    0.540735    0.892411    0.699543    11.00000   -1.20000
AFIX   0
C9    1    0.522659    0.677291    0.723653    11.00000    0.05102    0.03768 =
         0.04647   -0.01604   -0.00683   -0.01109
C10   1    0.468985    0.568063    0.794277    11.00000    0.04208    0.03883 =
         0.03737   -0.01313   -0.00574   -0.00597
C11   1    1.135264    0.091654    0.090478    11.00000    0.06518    0.04059 =
         0.05485   -0.01662    0.00433   -0.01851
C12   1    1.075255    0.203389    0.163444    11.00000    0.04477    0.03625 =
         0.05171   -0.01839   -0.00085   -0.00983
C13   1    1.106771    0.350486    0.119260    11.00000    0.08051    0.03735 =
         0.07840   -0.01626    0.00170   -0.02018
AFIX  43
H13   2    1.157099    0.357992    0.050953    11.00000   -1.20000
AFIX   0
C14   1    0.999760    0.167546    0.258803    11.00000    0.04428    0.04033 =
         0.04975   -0.01981   -0.00627   -0.00858
C15   1    0.885063   -0.023308    0.388641    11.00000    0.06070    0.08032 =
         0.04375   -0.00611    0.00190   -0.02815
AFIX  43
H15   2    0.849543    0.041890    0.438189    11.00000   -1.20000
AFIX   0
C16   1    0.855123   -0.159598    0.412306    11.00000    0.08126    0.08134 =
         0.06387    0.01346   -0.00476   -0.04308
AFIX  43
H16   2    0.799534   -0.187809    0.477240    11.00000   -1.20000
AFIX   0
C17   1    0.908672   -0.258726    0.337957    11.00000    0.07949    0.06095 =
         0.09585    0.01911   -0.01792   -0.03882
AFIX  43
H17   2    0.890310   -0.353694    0.353817    11.00000   -1.20000
AFIX   0
C18   1    0.987063   -0.216263    0.243133    11.00000    0.07035    0.03720 =
         0.08459   -0.01084   -0.00697   -0.02042
AFIX  43
H18   2    1.018845   -0.281113    0.193627    11.00000   -1.20000
AFIX   0
C19   1    0.968088    0.023370    0.291666    11.00000    0.04568    0.04347 =
         0.04506   -0.01075   -0.00507   -0.01479
C20   1    1.019734   -0.078129    0.219847    11.00000    0.04975    0.03717 =
         0.05595   -0.01084   -0.00622   -0.01258
CL1   3    0.423573    0.292085    0.845686    11.00000    0.08665    0.05119 =
         0.04843    0.00096    0.00339   -0.03184
CL2   3    0.933171    0.293338    0.346069    11.00000    0.08232    0.06459 =
         0.06323   -0.04150   -0.00019   -0.01862
O1    4    0.603390    0.651990    0.626349    11.00000    0.07383    0.03670 =
         0.04587   -0.00924    0.00416   -0.02461
O2    4    0.712230    0.501985    0.507541    11.00000    0.11214    0.06132 =
         0.04621   -0.01765    0.02209   -0.03773
O3    4    0.598640    0.140246    0.664259    11.00000    0.09585    0.03932 =
         0.09049   -0.02137    0.00115   -0.02536
O4    4    1.101466   -0.043319    0.122815    11.00000    0.07384    0.03746 =
         0.05242   -0.02359    0.00609   -0.01934
O5    4    1.211856    0.110374    0.006253    11.00000    0.12769    0.07250 =
         0.05275   -0.02580    0.02892   -0.04806
O6    4    1.076628    0.456468    0.159077    11.00000    0.12534    0.04587 =
         0.11427   -0.02147    0.00329   -0.02965
HKLF    4




REM  CF solution in P-1
REM wR2 = 0.2439, GooF = S = 1.019, Restrained GooF = 1.019 for all data
REM R1 = 0.0885 for 2450 Fo > 4sig(Fo) and 0.1222 for all 3520 data
REM 253 parameters refined using 0 restraints

END

WGHT      0.1167      0.1998

REM Highest difference peak  0.649,  deepest hole -0.423,  1-sigma level  0.094
Q1    1   0.4897  0.3421  0.8015  11.00000  0.05    0.65
Q2    1   0.7946  0.3153  0.3144  11.00000  0.05    0.56
Q3    1   1.0251  0.2427  0.4001  11.00000  0.05    0.56
Q4    1   0.5223  0.2495  0.9007  11.00000  0.05    0.52
Q5    1   0.3182  0.3359  0.8012  11.00000  0.05    0.51
Q6    1   1.0040  0.3485  0.2887  11.00000  0.05    0.50
Q7    1   0.3430  0.2526  0.8983  11.00000  0.05    0.44
Q8    1   1.2879  0.1606 -0.0413  11.00000  0.05    0.43
Q9    1   0.7383 -0.2202  0.5208  11.00000  0.05    0.34
Q10   1   0.8637  0.2457  0.3980  11.00000  0.05    0.33
Q11   1   0.6604  0.7041  0.5731  11.00000  0.05    0.33
Q12   1   0.8501  0.4822  0.5207  11.00000  0.05    0.29
Q13   1   0.2621  0.7845  1.0204  11.00000  0.05    0.29
Q14   1   1.1008 -0.1901  0.1763  11.00000  0.05    0.29
Q15   1   0.4756  0.2157  0.6210  11.00000  0.05    0.28
Q16   1   1.3162  0.0857  0.0394  11.00000  0.05    0.28
Q17   1   1.1695  0.4998  0.1127  11.00000  0.05    0.28
Q18   1   1.2282 -0.0682  0.1544  11.00000  0.05    0.27
Q19   1   1.1564 -0.0737  0.1816  11.00000  0.05    0.27
Q20   1   0.4600  0.9922  0.8002  11.00000  0.05    0.26
Q21   1   0.7610  0.5302  0.4565  11.00000  0.05    0.26
Q22   1   0.9443  0.2020  0.1982  11.00000  0.05    0.25
Q23   1   0.3907  0.6963  0.6962  11.00000  0.05    0.25
Q24   1   0.2976  0.8365  0.8531  11.00000  0.05    0.25
Q25   1   1.0470 -0.0231  0.3419  11.00000  0.05    0.25
;
_shelx_res_checksum              59442
_shelx_hkl_file
;
   0   0  -3 252.077 156.996   7
   0   0  -3 345.424 132.983   1
   0   0   4 368407. 3874.61   2
   0   0   4 382070. 5266.30   1
   0   0  -4 379231. 5114.52   1
   0   0  -5 109.592 139.921   7
   0   0   5 64.7866 50.0717   2
   0   0   5-22.5894 95.3174   1
   0   0  -6 92417.5 2829.63   7
   0   0   6 95135.8 1590.59   2
   0   0   6 97068.7 2777.01   1
   0   0  -7 104.501 163.582   7
   0   0   7 313.256 100.904   2
   0   0  -8 110552. 3643.31   7
   0   0   8 117019. 1954.12   2
   0   0  -9 119.587 229.568   7
   0   0 -10 8190.62 1087.92   7
   0   0 -11-28.7339 297.952   7
   0   0 -12 16580.0 1807.68   8
   0   0 -12 13984.8 1617.51   7
   0   0 -13 190.443 439.776   8
   0   0 -13 294.925 303.144   7
   0   0 -14 1874.81 673.387   8
   0   0 -15-377.779 325.799   8
   0   0 -16 5329.53 1225.36   8
   0   1 -16 882.992 663.479   8
   0   1 -15 378.350 488.757   8
   0   1 -14 2770.25 803.570   8
   0   1 -13 1359.08 560.068   8
   0   1 -12 10948.5 1452.55   8
   0  -1  11 6303.29 897.971   1
   0   1 -11 7907.98 1140.81   8
   0  -1  10 1621.94 518.679   1
   0   1 -10 1625.58 535.558   8
   0  -1  10 1375.68 275.142   2
   0  -1   9 3872.91 432.022   2
   0  -1   9 4212.29 660.138   1
   0   1  -9 3147.54 623.223   8
   0   1  -8 12811.5 1257.80   8
   0  -1   8 13937.0 1114.51   1
   0  -1   7 11096.6 934.407   1
   0   1  -7 7102.58 904.109   8
   0   1  -6 19818.8 1325.46   8
   0  -1   6 20931.4 1155.69   1
   0   1  -5 13535.5 816.339   1
   0  -1   5 13115.1 821.143   1
   0   1  -5 13500.5 997.698   8
   0  -1   4 153277. 2656.59   1
   0   1  -4 156765. 2667.55   1
   0  -1   3 84782.8 1626.99   1
   0   1  -3 92954.1 1713.40   1
   0  -1   2 18853.7 603.345   1
   0   1  -2 19753.8 817.342   8
   0  -1  -2 52059.6 1427.93   7
   0  -1  -3 52830.7 1602.26   7
   0  -1  -3 49133.1 1572.40   5
   0  -1  -4 74971.3 2171.62   7
   0  -1  -5 2437.15 192.741   2
   0  -1  -5 3962.02 762.151   7
   0  -1  -6 26203.3 1567.28   7
   0  -1  -7 93891.7 3231.22   7
   0  -1  -8 13974.5 1281.74   7
   0  -1  -9 3618.70 716.375   7
   0  -1 -10 17144.0 1594.77   7
   0  -1 -11 2854.36 725.010   7
   0  -1 -12 35211.4 2541.51   7
   0  -1 -13 1769.28 642.357   7
   0  -1 -14 1102.23 459.087   7
   0  -1 -15 860.204 532.469   7
   0  -1 -16 89.3771 302.419   7
   0  -1 -16 435.284 432.526   8
   0   2 -16 3526.13 1054.37   8
   0   2 -15 1387.24 610.957   8
   0   2 -14 2851.11 924.396   8
   0   2 -13 1366.36 575.918   8
   0  -2  12 14321.5 1387.50   1
   0   2 -12 14637.7 1728.21   8
   0   2 -11 31935.1 2422.63   8
   0  -2  11 35765.9 2096.22   1
   0  -2  10 37092.9 2024.24   1
   0   2 -10 32764.6 2293.70   8
   0   2  -9 6425.36 960.258   8
   0  -2   9 5040.65 684.550   1
   0  -2   8 19277.5 1261.19   1
   0   2  -8 19230.5 1559.23   8
   0   2  -7 8602.00 986.119   8
   0  -2   7 8276.06 772.634   1
   0   2  -6 67404.3 2611.91   8
   0  -2   6 64372.2 1930.98   1
   0   2  -5 4351.58 591.992   8
   0  -2   5 4129.48 430.464   1
   0  -2   4 46115.6 1351.25   1
   0   2  -4 46372.8 1825.87   8
   0  -2   3 282467. 3761.06   1
   0   2  -3 284847. 4796.90   8
   0   2  -2 427306. 5803.06   8
   0   2  -1 46732.0 1499.11   8
   0   2  -1 46832.5 1472.38   4
   0  -2   1 46316.8 1157.56   3
   0   2   0 164951. 2573.86   3
   0   2   0 174465. 3126.20   8
   0   2   1 58124.7 1749.39   8
   0  -2  -2 1816.63 359.185   7
   0  -2  -3 1775.92 365.250   7
   0  -2  -3 1601.28 345.971   5
   0  -2  -4 188019. 4008.71   5
   0  -2  -4 187360. 3972.01   7
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   3  -1  -3 156854. 3610.76   5
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   3   2   2 11382.5 872.661   1
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   3   3  -4 327.593 195.816   8
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   3   3   1 139283. 2799.80   1
   3   3   1 130441. 2366.02   8
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   3   3  11 30162.4 2291.47   1
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   3   4 -13 4505.30 1114.09   8
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   3   4  -6 3589.56 707.706   8
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   4   1   0 16547.7 680.371   7
   4   1   1 803.972 166.271   8
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   4   1   1 565.068 104.756   7
   4   1   2 30619.3 1190.35   4
   4   1   2 33926.0 1858.24   1
   4   1   3 21841.4 640.796   7
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   4   1   4 3777.47 331.811   7
   4   1   5 8876.20 846.581   3
   4   1   5 5974.49 520.437   7
   4   1   6 2142.96 474.721   3
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   4   1   7 395.569 285.078   1
   4   1   7 247.900 191.407   3
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   4   1   8 294.443 239.647   3
   4   1   8 44.4021 251.404   1
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   4   1  12 653.851 423.066   1
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   4   1  14 9283.78 1412.41   1
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   4   1  15 352.261 240.685   1
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   4   1  17 761.436 549.960   1
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   4   2   0 487.996 159.503   8
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   4   2   1 28055.6 1530.71   1
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   4   2   4 3252.63 259.146   7
   4   2   5 323.459 140.907   3
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   4   2   7 4292.29 721.877   3
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   4   2   8 10900.1 1172.15   1
   4   2   8 12705.3 1263.40   3
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   4   3  -5 691.770 374.805   8
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   4   3  -4 14683.3 1205.93   8
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   4   3  -3 6015.71 699.895   8
   4   3  -3 5818.70 540.886   1
   4   3  -2 45678.8 1743.19   8
   4   3  -2 45863.0 1604.78   1
   4   3  -1 26478.2 1185.91   8
   4   3  -1 27950.9 1282.21   1
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   4   3   0 67631.0 1703.00   8
   4   3   0 73053.9 2244.59   1
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   4   3   1 23749.2 1351.00   1
   4   3   2 6296.05 755.414   1
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   4   3   3 13206.5 1051.30   1
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   4   3   3 12901.7 777.423   5
   4   3   4 18334.4 1265.45   1
   4   3   4 20774.1 1522.73   3
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   4   3   5 122.901 182.400   3
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   4   3   5 805.768 211.817   7
   4   3   6 1210.63 441.758   3
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   4   3   7 7016.36 1026.80   3
   4   3   7 6687.60 959.898   1
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   4   3   8 24075.4 1838.11   1
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   4   3   8 27160.3 1999.38   3
   4   3   9 281.099 369.077   1
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   4   3  10 7392.31 1139.49   1
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   4   3  11 1397.04 524.769   1
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   4   3  12 465.565 408.490   1
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   4   3  13 2405.59 707.423   1
   4   3  14 660.122 448.085   1
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   4   3  15 284.666 519.641   1
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   4   3  16 1325.07 704.666   1
   4   3  17 449.706 443.687   1
   4   4 -13 523.046 471.119   8
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   4   4  -7 728.695 280.597   8
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   4   4  -6 5205.92 806.630   8
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   4   4  -4 27692.1 1670.48   8
   4   4  -3 942.805 166.767   1
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   4   4  -3 1265.47 367.109   8
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   4   4  -2 1252.46 378.000   8
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   4   4  -1 4486.64 461.817   1
   4   4  -1 4528.74 557.149   8
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   4   4  -1 4231.36 411.814   4
   4   4   0 110771. 2540.65   1
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   4   4   0 110064. 2532.01   8
   4   4   1 396.739 175.158   8
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   4   4   1 685.729 274.933   1
   4   4   2 83830.3 2577.77   1
   4   4   2 77286.7 1886.05   8
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   4   4   3 10751.8 978.365   1
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   4   4   4 12907.4 1165.32   1
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   4   4   5 218.983 267.322   3
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   4   4   5 803.016 411.695   1
   4   4   6 156845. 4882.25   3
   4   4   6 158545. 4497.11   1
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   4   4   7 7425.25 1125.81   3
   4   4   7 7744.53 1065.18   1
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   4   4   8 19507.9 1694.40   1
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   4   4   9 80.2070 226.897   1
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   4   4   9 225.162 389.389   3
   4   4  10 7303.03 1113.44   1
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   4   4  13 4846.17 1092.69   1
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   4   4  14 509.279 388.895   1
   4   4  15 720.159 565.071   1
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   4   4  16 2207.14 829.324   1
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   4   5 -12 4617.06 1174.83   8
   4   5 -11 5253.92 1128.50   8
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   4   5  -8 6235.39 1081.95   8
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   4   5  -7 678.750 405.556   8
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   4   5  -6 1860.98 699.892   8
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   4   5  -5 22412.6 1770.83   8
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   4   5  -2 29576.2 1675.57   8
   4   5  -1 557.401 306.566   8
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   4   5  -1 576.884 194.081   1
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   4   5   0 7032.39 690.543   1
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   4   5   1 7680.70 751.080   8
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   4   5   2 1650.75 398.935   8
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   4   5   3 33283.2 1833.41   1
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   4   5   4 15078.3 1273.03   1
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   4   5   5 14333.4 1578.21   3
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   4   5   6 11853.0 1407.67   3
   4   5   6 12257.3 1283.40   1
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   4   5   7-174.785 268.166   3
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   4   5   7-65.6106 289.501   1
   4   5   8 11227.2 1457.56   3
   4   5   8 12585.4 1426.73   1
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   4   5   9 530.719 403.864   3
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   4   5   9 410.473 378.151   1
   4   5  10 13802.5 1621.66   1
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   4   5  11 13641.5 1671.40   1
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   4   5  12 3512.12 986.621   1
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   4   5  13 8134.36 1402.03   1
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   4   5  14 2509.33 887.532   1
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   4   5  15 342.225 479.105   1
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   4   6 -12 1536.31 619.132   8
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   4   6 -10 5600.60 1203.37   8
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   4   6  -8 1183.53 595.454   8
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   4   6  -7 1961.58 695.614   8
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   4   6  -6 9478.92 1312.94   8
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   4   6  -5 15828.9 1516.77   8
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   4   6  -4 10565.5 1153.83   8
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   4   6  -3 6363.47 846.558   8
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   4   6  -2 1318.41 435.663   8
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   4   6  -1 3007.46 577.741   8
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   4   6   0 17895.8 1350.28   8
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   4   6   1 1916.62 475.643   8
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   4   6   2 917.841 359.522   8
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   4   6   2 1212.42 412.439   1
   4   6   3 9639.38 1048.16   1
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   4   6   4 20040.3 1890.44   3
   4   6   4 22629.0 1737.35   1
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   4   6   5 35827.8 2517.91   3
   4   6   5 36100.7 2232.11   1
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  -4  -6  -5 32405.4 1964.15   5
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   4   6   6 11969.8 1472.47   3
   4   6   6 14388.9 1441.29   1
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   4   6   7 1370.95 612.000   3
   4   6   7 1442.81 561.496   1
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   4   6   8 1083.36 588.600   3
   4   6   8 1849.09 600.008   1
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   4   6   9 4097.18 962.738   3
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   4   6   9 5242.42 992.879   1
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   4   6  10 9248.97 1360.27   1
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   4   6  10 9157.37 1424.73   3
   4   6  11 6559.03 1183.88   1
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   4   6  12 883.631 581.606   1
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   4   7 -11 7.91425 198.390   8
   4   7 -10 1701.21 681.246   8
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   4   7  -9 992.017 555.008   8
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   4   7  -8 7701.44 1272.11   8
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   4   7  -7 3395.64 872.689   8
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   4   7  -6 7522.12 1169.71   8
   4   7  -5-255.767 330.398   8
  -4  -7   5 581.221 509.909   2
   4   7  -4 14572.4 1488.29   8
  -4  -7   4 18209.7 1977.94   2
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   4   7  -3 879.782 344.850   8
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   5  -3   1 2704.55 677.817   7
   5  -3   2 1506.28 472.985   7
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   5  -3   2 3215.01 852.241   4
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   5  -3   3 805.508 381.242   4
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   5  -3   4 616.764 305.577   4
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   5  -3   5 3131.62 747.033   4
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   5  -3   6 1334.91 640.965   1
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   5   3   3 31371.7 1884.90   1
   5   3   4 3272.87 624.728   1
   5   3   5 438.862 309.334   1
   5   3   6 133.884 157.450   1
   5   3   6 371.933 252.494   3
   5   3   7 14735.3 1405.09   1
   5   3   7 19461.8 1709.00   3
   5   3   8 16721.0 1632.03   3
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   5   3   9 26023.7 2086.71   3
   5   3   9 22432.5 1886.17   1
   5   3  10 4944.77 975.619   3
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   5   3  11 1665.80 537.325   3
   5   3  11 1846.84 653.361   1
   5   3  12 370.682 415.478   3
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   5   3  13 5899.80 1208.18   1
   5   3  13 7836.26 1317.43   3
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   5   3  15-24.5289 216.947   1
   5   3  16 1229.91 737.446   1
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   5   4  -2 482.667 218.747   8
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   5   4   0 6614.91 720.514   1
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   5   4   5 2772.46 578.408   1
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   5   4   7 1401.97 606.034   3
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   5   4   7 1231.24 522.128   1
   5   4   8 310.800 281.131   3
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   5   4   8 534.236 299.298   1
   5   4   9 3115.16 810.950   1
   5   4   9 4075.16 875.081   3
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   5   4  12-53.3298 254.551   1
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   5   4  13 448.314 403.300   1
   5   4  13 1251.17 673.250   3
   5   4  14 967.564 525.373   1
   5   4  15 793.466 551.206   1
   5   4  16 156.386 344.919   1
   5   5 -12 1737.97 685.488   8
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   5   5  -8 287.331 313.024   8
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   5   5  -7 5551.05 987.435   8
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   5   5  -6 6945.70 1024.42   8
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   5   5  -5 38445.5 2345.14   8
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   5   5  -4 12323.0 1255.58   8
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   5   5  -2 577.458 334.611   8
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   5   5  -1 666.879 317.008   8
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   5   8   0 8572.29 1118.10   8
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   5   8   1 2819.51 628.483   8
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   5   8  12 724.568 724.764   3
   5   8  13 3167.09 1010.89   3
   5   8  14 611.412 595.837   3
   5   9  -8 4143.79 1088.06   8
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   6  -5   7 665.469 547.348   1
   6  -5   8 1436.01 767.048   1
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   6  -4   2 11856.2 1726.46   4
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   6  -4   3 84.1924 309.716   4
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   6  -4   4 321.594 313.978   4
   6  -4   5 604.901 482.395   4
   6  -4   6 2600.77 964.426   1
   6  -4   7 508.438 329.107   1
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   6  -4   9 322.758 444.451   1
   6  -4  10-227.100 302.104   1
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   6  -3   5-105.524 370.220   1
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   6  -3   6 1364.98 729.103   1
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   6  -3   7 427.054 480.303   1
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   6  -3   8 2224.26 894.643   1
   6  -3   9 2367.22 861.872   1
   6  -3  10 1384.14 695.992   1
   6  -3  11 796.764 520.284   1
   6  -3  12 407.123 466.268   1
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   6  -2   3-55.2412 196.555   4
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   6  -2   4 244.030 265.268   4
   6  -2   5-355.324 392.029   1
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   6  -2   5 496.331 280.826   4
   6  -2   6 1378.41 662.409   1
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   6  -2   7 622.938 523.737   1
   6  -2   8 309.254 487.610   1
   6  -2   9 770.655 455.180   1
   6  -2  10 1243.78 619.643   1
   6  -2  11 494.995 525.290   1
   6  -2  12 1008.14 620.429   1
   6  -2  13-45.8534 274.986   1
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  -6   1   7 186.810 398.434   6
  -6   1   6 2833.19 960.889   6
  -6   1   5 503.143 475.884   6
  -6   1   4 1418.90 709.579   6
  -6   1   3 687.489 437.351   6
  -6   1   2 712.432 474.863   6
  -6   1   1 518.511 366.434   6
  -6   1   0 1352.85 520.388   6
  -6   1  -1-248.263 481.839   6
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   6  -1   2-322.401 369.192   4
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   6  -1   3 955.891 399.304   4
   6  -1   4 1775.67 580.798   1
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   6  -1   4 2234.31 612.256   4
   6  -1   5 2867.48 711.974   1
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  -6   1  -6 1671.44 686.990   6
   6  -1   6 337.763 448.975   1
   6  -1   7 1114.37 584.594   1
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   6   2  11 432.337 257.443   1
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   6   3   6 3534.75 740.811   1
   6   3   7 546.435 292.707   1
   6   3   8 247.405 299.978   1
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   6   4   4 9466.04 1109.11   1
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   6   4   9 1249.57 562.051   1
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   6   5  11 447.359 510.309   3
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   6   5  14 805.038 605.854   1
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   6   8  10 311.513 417.950   1
   6   8  11 1323.27 778.306   1
   6   8  11 1881.62 806.445   3
   6   8  12 1672.49 765.721   3
   6   8  12 2621.01 832.826   1
   6   8  13 176.729 252.639   3
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   6   9   9 1053.30 649.837   3
   6   9  10 1889.37 877.474   3
   6   9  11 1522.19 876.846   3
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   6  10   9 674.800 664.495   3
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   7  -5  -1 1815.35 936.389   4
   7  -5   0 415.315 566.006   4
   7  -5   1 738.977 664.238   4
   7  -5   2-18.0234 520.249   4
   7  -5   3-34.2907 243.312   4
   7  -5   4 759.457 615.518   4
   7  -5   5 707.504 635.670   4
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  -7   4   1 70.6269 283.551   6
  -7   4   0 760.021 434.309   6
   7  -4   0 1350.15 783.940   4
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   7  -4   1 1000.19 581.065   4
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   7  -4   2-329.432 302.482   4
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   7   1   7 771.604 490.639   1
   7   1   8 132.796 382.009   1
   7   1   9 971.577 472.812   1
   7   1  10 370.988 452.652   1
   7   1  11 2007.74 783.203   1
   7   1  12 397.818 374.680   1
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   7   2   7 3295.13 805.253   1
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   7   2   9 207.350 274.332   1
   7   2  10 795.494 499.385   1
   7   2  11 3286.70 896.421   1
   7   2  12 133.952 258.220   1
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   7   3   6 1254.69 534.968   1
   7   3   7 754.067 391.001   1
   7   3   8 461.946 348.458   1
   7   3   9 3601.69 850.702   1
   7   3  10 3047.15 846.776   1
   7   3  11 2567.43 733.896   1
   7   3  12 1141.89 544.257   1
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   7   4   4 1298.21 467.214   1
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   7   4   5-19.1833 163.810   1
   7   4   6 186.000 192.302   1
   7   4   7 166.659 287.053   1
   7   4   8 1612.23 594.087   1
   7   4   9 1300.56 470.355   1
   7   4  10 465.956 312.930   1
   7   4  11 1292.72 632.967   3
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   7   4  12 594.982 413.780   1
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   7   5   4-69.2680 219.427   1
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   7   5   5 642.287 398.517   1
   7   5   6 350.516 342.636   1
   7   5   7 312.970 357.799   1
   7   5   8 347.283 358.569   1
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   7   5  10 90.6935 290.116   1
   7   5  11 475.251 450.738   1
   7   5  11 473.422 480.162   3
   7   5  12 76.8966 380.751   3
   7   5  12 564.838 440.246   1
   7   5  13 6340.80 1339.28   3
   7   5  13 5855.00 1288.50   1
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   7   6   4 1632.85 574.229   1
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   7   6   5 1415.66 560.542   1
   7   6   6 899.842 447.388   1
   7   6   7 355.762 266.623   1
   7   6   8 145.619 192.119   1
   7   6   9 4491.25 975.926   1
   7   6  10 12.4654 284.683   1
   7   6  11 1167.77 662.394   3
   7   6  11 944.189 507.898   1
   7   6  12 1671.70 783.792   3
   7   6  12 721.130 442.857   1
   7   6  13 2294.43 826.288   3
   7   6  13 1196.81 658.587   1
   7   6  14 1000.89 627.512   3
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   7   7   6 2380.08 707.101   1
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   7   7   7 10266.4 1379.77   1
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   7   7   8 2458.04 793.911   1
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   7   7   9 8693.46 1392.26   1
   7   7  10 290.085 387.459   1
   7   7  10 1131.28 632.571   3
   7   7  11 148.537 336.465   1
   7   7  11 1175.82 836.952   3
   7   7  12 1342.55 721.815   3
   7   7  12 1255.77 603.956   1
   7   7  13 1443.15 766.952   3
   7   7  14-34.8340 311.743   3
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   7   8   6 817.675 423.652   1
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   7   8   7 728.416 529.677   1
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   7   8   8 474.947 489.935   1
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   7   8   9 540.515 527.633   1
   7   8  10 1436.89 661.338   1
   7   8  11 1486.40 665.556   1
   7   8  11 1779.95 925.689   3
   7   8  12 1653.02 793.981   3
   7   8  12 748.403 565.914   1
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   7   9   8 157.172 359.389   1
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   7   9   9-64.8041 269.065   1
   7   9  10 41.1160 187.189   1
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  -7 -10  -7 607.925 427.058   2
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   8  -2   3-266.428 389.541   1
  -8   2  -4 197.772 367.063   6
   8  -2   4 286.348 286.273   1
  -8   2  -5 636.147 434.787   6
   8  -2   5 254.098 471.538   1
  -8   2  -6 720.054 417.429   6
  -8   2  -7 837.383 612.870   6
  -8   2  -8 601.224 549.510   6
  -8   2  -9 99.6928 343.917   6
  -8   1   3 402.767 707.464   6
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  -8   1   0 393.439 412.262   6
  -8   1  -1 120.791 273.919   6
   8  -1   2 1130.38 609.023   1
  -8   1  -2 432.120 327.912   6
  -8   1  -3 108.681 268.427   6
   8  -1   3-466.370 510.462   1
  -8   1  -4-470.985 642.028   6
   8  -1   4-935.322 641.350   1
  -8   1  -5 346.800 395.603   6
   8  -1   5 197.975 349.077   1
  -8   1  -6 1480.29 700.958   6
   8  -1   6 2228.03 889.479   1
  -8   1  -7 1721.54 808.246   6
   8  -1   7 1150.57 578.307   1
  -8   1  -8 824.133 651.565   6
  -8   1  -9 346.864 317.004   6
  -8   1 -10 966.732 656.573   6
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  -8   0   4 1359.84 724.228   6
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  -8   0   1 1381.98 700.502   6
  -8   0   0 988.321 593.302   6
   8   0   0 1141.63 586.346   1
  -8   0  -1 744.603 525.439   6
   8   0   1 1320.90 734.834   1
  -8   0  -2 325.852 385.572   6
   8   0   2 1034.94 619.404   1
  -8   0  -3-247.099 419.412   6
   8   0   3 631.724 505.575   1
  -8   0  -4 1174.59 586.962   6
   8   0   4 688.266 418.238   1
  -8   0  -5 1652.09 818.138   6
   8   0   5 473.979 606.682   1
  -8   0  -6 20538.5 2400.25   6
   8   0   6 21828.1 2436.45   1
  -8   0  -7 3170.58 1121.22   6
   8   0   7 1929.56 898.088   1
  -8   0  -8 9956.88 1704.36   6
   8   0   8 8345.82 1593.27   1
  -8   0  -9 103.418 383.020   6
   8   0   9 1048.23 654.350   1
  -8  -1   4 1170.98 717.708   6
  -8  -1   3 1011.75 870.420   6
  -8  -1   2 1705.59 852.168   6
   8   1  -2 337.346 447.174   1
  -8  -1   1 1516.52 799.083   6
   8   1  -1 534.303 439.654   1
  -8  -1   0-127.187 329.410   6
   8   1   0-45.5477 268.400   1
  -8  -1  -1-397.939 409.540   6
   8   1   1 793.104 562.565   1
  -8  -1  -2 3234.38 951.245   6
   8   1   2 1414.03 649.796   1
  -8  -1  -3-136.240 218.634   6
   8   1   3 780.245 542.916   1
  -8  -1  -4 232.149 390.802   6
   8   1   4 279.154 452.469   1
  -8  -1  -5 2275.13 835.537   6
   8   1   5 2073.10 757.175   1
  -8  -1  -6 1232.00 721.106   6
   8   1   6 614.682 509.241   1
  -8  -1  -7 1203.70 694.118   6
   8   1   7 672.737 526.030   1
  -8  -1  -8 385.198 476.680   6
   8   1   8-530.777 395.931   1
   8   1   9 860.790 581.534   1
   8   1  10 598.390 557.774   1
  -8  -2   5 5314.20 1439.92   6
  -8  -2   4 2236.66 947.350   6
  -8  -2   3 2827.13 1055.59   6
  -8  -2   2 361.450 546.508   6
  -8  -2   1 544.812 499.899   6
   8   2  -1 920.564 553.651   1
  -8  -2   0 1295.76 532.122   6
   8   2   0 2147.57 647.742   1
  -8  -2  -1 385.226 531.367   6
   8   2   1-166.665 177.659   1
  -8  -2  -2 1403.58 782.973   6
   8   2   2 1284.85 535.869   1
  -8  -2  -3 1197.55 677.076   6
   8   2   3 886.084 553.226   1
  -8  -2  -4-171.570 317.089   6
   8   2   4 958.476 550.189   1
  -8  -2  -5 802.686 561.878   6
   8   2   5 254.267 381.030   1
  -8  -2  -6 1057.78 590.533   6
   8   2   6 1877.80 655.052   1
  -8  -2  -7 987.512 611.677   6
   8   2   7 887.423 560.611   1
   8   2   8 1029.19 640.224   1
   8   2   9 500.692 382.810   1
   8   2  10 684.726 461.555   1
   8   2  11 1147.07 613.593   1
  -8  -3   5 1310.12 678.626   6
  -8  -3   4 1565.69 877.695   6
  -8  -3   3 1711.86 888.699   6
  -8  -3   2 838.025 604.536   6
  -8  -3   1 401.117 370.414   6
  -8  -3   0-246.604 492.947   6
  -8  -3  -1 1683.01 779.301   6
   8   3   1 502.465 390.858   1
  -8  -3  -2 4382.36 1152.55   6
   8   3   2 4171.88 908.147   1
  -8  -3  -3 4969.61 1248.75   6
   8   3   3 2692.24 831.336   1
  -8  -3  -4 168.405 389.334   6
   8   3   4 1382.72 603.470   1
  -8  -3  -5 947.422 567.359   6
   8   3   5 919.045 513.684   1
   8   3   6 1230.14 532.294   1
  -8  -3  -6 1634.97 821.171   6
   8   3   7 352.597 385.785   1
  -8  -3  -7 67.6396 394.214   6
   8   3   8 851.407 492.392   1
   8   3   9 402.612 387.082   1
   8   3  10 520.337 457.619   1
   8   3  11 1106.78 486.663   1
  -8  -4   5 1781.63 786.490   6
  -8  -4   4 135.448 466.279   6
  -8  -4   3 1176.72 669.266   6
  -8  -4   2 1042.84 661.645   6
  -8  -4   1 1684.07 743.099   6
  -8  -4   0 328.245 429.773   6
  -8  -4  -1 671.446 651.932   6
  -8  -4  -2 2296.07 908.149   6
   8   4   2 1709.48 602.092   1
   8   4   3 870.549 490.991   1
  -8  -4  -3 847.973 530.547   6
   8   4   4 4493.93 914.391   1
  -8  -4  -4 4048.65 1131.72   6
   8   4   5 1142.63 645.892   1
  -8  -4  -5 454.941 442.038   6
   8   4   6 103.315 197.066   1
  -8  -4  -6 502.014 220.545   6
   8   4   7 474.284 486.675   1
   8   4   8 2349.86 715.750   1
   8   4   9 254.529 355.886   1
   8   4  10 3518.11 903.940   1
   8   4  11-390.733 291.331   1
  -8  -5   5 957.709 786.512   6
  -8  -5   4 608.112 634.472   6
  -8  -5   3 1278.30 791.886   6
  -8  -5   2 391.007 488.016   6
  -8  -5   1 3768.69 1082.36   6
  -8  -5   0 2693.62 895.706   6
  -8  -5  -1 826.209 660.474   6
  -8  -5  -2 1659.78 741.981   6
   8   5   3-87.4260 260.177   1
  -8  -5  -3 535.804 531.832   6
   8   5   4 843.921 478.226   1
  -8  -5  -4-411.438 372.327   6
   8   5   5 1284.32 463.324   1
  -8  -5  -5 1908.06 792.379   6
  -8  -5  -6 537.060 460.873   6
   8   5   6-79.9783 185.985   1
   8   5   7 2643.93 757.650   1
   8   5   8 324.177 281.940   1
   8   5   9 237.639 373.229   1
   8   5  10 832.835 573.395   1
   8   5  11-362.813 387.297   1
  -8  -6   5 557.146 660.038   6
  -8  -6   4-1048.01 571.529   6
  -8  -6   3 390.056 439.522   6
  -8  -6   2 2016.65 769.581   6
  -8  -6   1 2995.92 936.655   6
  -8  -6   0 1356.26 709.877   6
  -8  -6  -1 872.271 548.180   6
  -8  -6  -2 944.853 594.332   6
  -8  -6  -3 568.075 516.576   6
  -8  -6  -4 1846.94 777.352   6
  -8  -6  -5 1209.31 576.551   6
   8   6   5 639.844 445.160   1
  -8  -6  -6 323.161 236.497   6
   8   6   6 59.5318 324.527   1
   8   6   7 1338.11 574.305   1
   8   6   8 1775.40 730.789   1
   8   6   9 1736.54 636.869   1
   8   6  10 1237.14 694.969   1
   8   6  11 1112.93 638.348   1
  -8  -7   4 1505.30 832.281   6
  -8  -7   3 1510.34 713.381   6
  -8  -7   2 1424.31 698.373   6
  -8  -7   2 1098.16 955.941   2
  -8  -7   1-197.202 281.404   6
  -8  -7   1 746.825 710.508   2
  -8  -7   0 2024.20 834.163   6
  -8  -7   0 3129.13 1156.21   2
  -8  -7  -1 288.402 454.492   6
  -8  -7  -1 140.175 547.993   2
  -8  -7  -2 65.5816 298.383   6
  -8  -7  -2 2295.17 1085.27   2
  -8  -7  -3 1666.36 729.372   6
  -8  -7  -3 1985.28 912.789   2
  -8  -7  -4 3919.97 1042.72   6
  -8  -7  -4 5229.03 1348.42   2
  -8  -7  -5 2538.86 1068.31   6
   8   7   6 3308.63 828.687   1
  -8  -7  -6 3040.78 888.037   6
   8   7   7 2218.69 783.366   1
   8   7   8 540.428 527.697   1
   8   7   9 2988.90 862.817   1
   8   7  10 188.544 258.723   1
   8   7  11 788.414 531.472   1
  -8  -8   1 658.817 597.946   6
  -8  -8   0-274.876 456.036   6
  -8  -8  -1 2093.56 858.892   6
  -8  -8  -1 2685.30 1098.17   2
  -8  -8  -2-249.213 317.007   6
  -8  -8  -2 883.486 745.733   2
  -8  -8  -3 3682.67 1026.98   6
  -8  -8  -3 4939.50 1394.36   2
  -8  -8  -4 460.199 418.119   6
  -8  -8  -4 4285.57 1271.29   2
  -8  -8  -5 386.533 495.047   6
  -8  -8  -5 2328.06 988.542   2
  -8  -8  -6 2467.53 940.661   6
  -8  -8  -6 3993.51 1235.75   2
  -8  -8  -7 2528.31 988.955   2
   8   8   8 2746.29 851.995   1
   8   8   9 5.47833 303.435   1
   8   8  10 483.503 433.530   1
   8   8  11 1123.17 585.553   1
  -8  -9  -4 174.780 324.680   6
  -8  -9  -4 826.938 583.348   2
  -8  -9  -5-82.5522 258.083   6
  -8  -9  -5 337.237 592.596   2
  -8  -9  -6 684.005 459.470   6
  -8  -9  -6 2107.82 981.490   2
  -8  -9  -7 915.853 591.389   2
  -8  -9  -8 1634.82 900.781   2
   8   9  10 171.053 320.107   1
   9   0  -1 742.266 696.548   1
   9   0   0 236.936 502.706   1
   9   0   1 1467.89 699.842   1
   9   0   2 525.703 491.629   1
   9   0   3 907.244 558.207   1
   9   1   0 1265.27 736.424   1
   9   1   1 1168.20 596.732   1
   9   1   2 1168.73 600.596   1
  -9  -1  -3 1330.81 791.871   6
   9   1   3 1120.96 489.652   1
  -9  -1  -4 767.196 647.306   6
   9   1   4 697.486 468.326   1
  -9  -1  -5 1187.60 703.425   6
   9   1   5 647.313 496.348   1
   9   1   6 1434.80 699.281   1
  -9  -2  -1-833.473 620.830   6
   9   2   1 306.560 386.118   1
  -9  -2  -2 810.097 667.876   6
   9   2   2 96.1389 246.144   1
  -9  -2  -3 752.374 644.105   6
   9   2   3 521.967 500.010   1
  -9  -2  -4 107.221 354.007   6
   9   2   4 7.12519 268.490   1
  -9  -2  -5 566.210 677.883   6
   9   2   5 450.975 477.079   1
  -9  -2  -6 1066.51 655.712   6
   9   2   6 541.373 413.830   1
   9   2   7-344.992 230.336   1
  -9  -3  -1 347.703 306.631   6
  -9  -3  -2 1328.35 801.615   6
   9   3   2-198.576 294.754   1
  -9  -3  -3 1441.75 848.237   6
   9   3   3 230.703 359.202   1
  -9  -3  -4 2240.01 992.909   6
   9   3   4 608.502 409.863   1
  -9  -3  -5 2594.88 956.842   6
   9   3   5 1619.45 670.711   1
   9   3   6 559.107 477.224   1
  -9  -3  -6 1521.93 759.140   6
   9   3   7 929.570 618.803   1
  -9  -3  -7 1538.24 783.036   6
   9   3   8 583.635 516.667   1
  -9  -4   0 941.776 580.371   6
  -9  -4  -1-26.1193 454.542   6
  -9  -4  -2 858.838 748.394   6
  -9  -4  -3 1282.02 721.827   6
   9   4   4 150.463 332.674   1
  -9  -4  -4 0.66448 512.632   6
   9   4   5 430.878 234.797   1
  -9  -4  -5 1134.38 766.395   6
   9   4   6 552.768 389.248   1
  -9  -4  -6 262.046 486.027   6
   9   4   7 909.689 556.563   1
  -9  -4  -7 173.999 524.390   6
   9   4   8 635.079 447.631   1
   9   4   9 386.923 361.544   1
  -9  -5   0 1486.37 812.518   6
  -9  -5  -1 2960.01 1146.27   6
  -9  -5  -2 784.415 764.384   6
  -9  -5  -3 792.857 667.327   6
  -9  -5  -4-169.425 409.553   6
   9   5   5 881.989 479.698   1
  -9  -5  -5-52.0125 407.454   6
   9   5   6-8.79890 315.252   1
  -9  -5  -6 269.205 244.939   6
   9   5   7 588.195 416.263   1
   9   5   8 148.989 298.162   1
   9   5   9 947.736 493.106   1
  -9  -6   0 593.494 646.738   6
  -9  -6  -1 217.876 435.836   6
  -9  -6  -2 551.293 483.537   6
  -9  -6  -3 1241.88 805.901   6
  -9  -6  -4-98.6662 259.130   6
  -9  -6  -5 193.561 461.769   6
  -9  -6  -6 310.617 577.681   6
   9   6   7 876.151 538.006   1
   9   6   8 564.029 405.467   1
   9   6   9 680.706 476.742   1
  -9  -7   0-431.343 366.210   6
  -9  -7  -1 431.415 573.382   6
  -9  -7  -2-21.7059 255.640   6
  -9  -7  -3 382.145 436.255   6
  -9  -7  -4 579.807 577.350   6
  -9  -7  -5 789.506 620.299   6
   9   7   8 9.51626 344.909   1
   9   7   9 2340.52 835.609   1
  -9  -8  -1-879.281 647.474   6
  -9  -8  -2 3.40718 314.050   6
  -9  -8  -3 931.154 543.266   6
  -9  -8  -4 2740.20 1017.78   6
   0   0   0    0.00    0.00   0
TITL SK-SP-20 in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073   7.336989   9.414646  13.716364  80.6610  77.5466  71.6598
ZERR    4.00   0.001107   0.001466   0.001907   0.0123   0.0123   0.0138
LATT  1
SFAC C H O Cl
UNIT 40.00 20.00 12.00 4.00
TREF
HKLF 4
END

_diffrn_radiation_probe                 x-ray
_diffrn_radiation_wavelength            0.71073
_diffrn_standards_number                0
_diffrn_standards_interval_time         .
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?
_diffrn_reflns_limit_h_min              -9
_diffrn_reflns_limit_h_max              9
_diffrn_reflns_limit_k_min              -12
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min              -18
_diffrn_reflns_limit_l_max              18
_diffrn_reflns_theta_min                3.093
_diffrn_reflns_theta_max                28.735
_diffrn_reflns_av_unetI/netI            0.1503
_diffrn_reflns_number                   6861
_diffrn_reflns_number_extinctions       0
_diffrn_reflns_number_accepted          6861
_diffrn_reflns_number_rejected          0
_diffrn_ambient_temperature             298(2)
_computing_data_collection              ?
_computing_cell_refinement              ?
_computing_data_reduction               ?
_exptl_crystal_description              ?
_exptl_crystal_colour                   ?
_exptl_crystal_size_max                 0
_exptl_crystal_size_mid                 0
_exptl_crystal_size_min                 0
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F000                     422
_cell_length_a                          7.3370(11)
_cell_length_b                          9.4147(15)
_cell_length_c                          13.7164(19)
_cell_angle_alpha                       80.661(12)
_cell_angle_beta                        77.547(12)
_cell_angle_gamma                       71.660(14)
_cell_volume                            873.6(2)
_cell_measurement_temperature           298(2)
_cell_measurement_wavelength            0.71073
_cell_measurement_reflns_used           0
_cell_measurement_theta_max             0
_cell_measurement_theta_min             0
_exptl_absorpt_coefficient_mu           0.399
_exptl_absorpt_correction_type          ?
loop_
    _atom_type_symbol
    _atom_type_number_in_cell
C 42
H 22
Cl 4
O 10
_cell_formula_units_Z                   2
_chemical_formula_moiety               'C21  H11  Cl2  O5'
_chemical_formula_sum                  'C21  H11  Cl2  O5'
_chemical_compound_source               ?
_space_group_crystal_system             ?
_space_group_name_H-M_alt              ' '
_space_group_name_Hall                  ?
_space_group_IT_number                  0
_computing_structure_solution           ?
_computing_structure_refinement        'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics          'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 2012)'
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?
_refine_ls_number_constraints           0
_refine_ls_number_restraints            0
;
_shelx_hkl_checksum              18276
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 0.6361(7) 0.5150(5) 0.5934(4) 0.0505(11) Uani 1 1 d . . . . .
C2 C 0.5772(6) 0.3975(5) 0.6634(3) 0.0429(10) Uani 1 1 d . . . . .
C3 C 0.6106(7) 0.2561(6) 0.6198(4) 0.0580(13) Uani 1 1 d . . . . .
H3 H 0.644476 0.258737 0.550345 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4956(6) 0.4251(5) 0.7595(3) 0.0405(10) Uani 1 1 d . . . . .
C5 C 0.3888(7) 0.6056(6) 0.8925(4) 0.0542(12) Uani 1 1 d . . . . .
H5 H 0.351206 0.534731 0.941612 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3659(8) 0.7479(7) 0.9159(4) 0.0715(17) Uani 1 1 d . . . . .
H6 H 0.311534 0.772974 0.980847 0.086 Uiso 1 1 calc R U . . .
C7 C 0.4230(8) 0.8533(6) 0.8437(5) 0.0646(15) Uani 1 1 d . . . . .
H7 H 0.407172 0.948491 0.861109 0.078 Uiso 1 1 calc R U . . .
C8 C 0.5018(7) 0.8210(5) 0.7477(4) 0.0569(13) Uani 1 1 d . . . . .
H8 H 0.540735 0.892411 0.699543 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5227(6) 0.6773(5) 0.7237(3) 0.0444(10) Uani 1 1 d . . . . .
C10 C 0.4690(6) 0.5681(5) 0.7943(3) 0.0399(10) Uani 1 1 d . . . . .
C11 C 1.1353(7) 0.0917(5) 0.0905(4) 0.0538(12) Uani 1 1 d . . . . .
C12 C 1.0753(6) 0.2034(5) 0.1634(3) 0.0443(10) Uani 1 1 d . . . . .
C13 C 1.1068(8) 0.3505(6) 0.1193(5) 0.0659(15) Uani 1 1 d . . . . .
H13 H 1.157099 0.357992 0.050953 0.079 Uiso 1 1 calc R U . . .
C14 C 0.9998(6) 0.1675(5) 0.2588(3) 0.0442(10) Uani 1 1 d . . . . .
C15 C 0.8851(7) -0.0233(7) 0.3886(4) 0.0615(14) Uani 1 1 d . . . . .
H15 H 0.849543 0.041890 0.438189 0.074 Uiso 1 1 calc R U . . .
C16 C 0.8551(9) -0.1596(8) 0.4123(5) 0.0746(17) Uani 1 1 d . . . . .
H16 H 0.799534 -0.187809 0.477240 0.090 Uiso 1 1 calc R U . . .
C17 C 0.9087(9) -0.2587(7) 0.3380(5) 0.0772(18) Uani 1 1 d . . . . .
H17 H 0.890310 -0.353694 0.353817 0.093 Uiso 1 1 calc R U . . .
C18 C 0.9871(8) -0.2163(5) 0.2431(5) 0.0634(14) Uani 1 1 d . . . . .
H18 H 1.018845 -0.281113 0.193627 0.076 Uiso 1 1 calc R U . . .
C19 C 0.9681(6) 0.0234(5) 0.2917(3) 0.0440(10) Uani 1 1 d . . . . .
C20 C 1.0197(6) -0.0781(5) 0.2198(4) 0.0474(11) Uani 1 1 d . . . . .
Cl1 Cl 0.4236(2) 0.29209(14) 0.84569(9) 0.0624(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9332(2) 0.29334(16) 0.34607(10) 0.0686(5) Uani 1 1 d . . . . .
O1 O 0.6034(5) 0.6520(3) 0.6263(2) 0.0518(8) Uani 1 1 d . . . . .
O2 O 0.7122(6) 0.5020(4) 0.5075(3) 0.0745(11) Uani 1 1 d . . . . .
O3 O 0.5986(6) 0.1402(4) 0.6643(3) 0.0749(11) Uani 1 1 d . . . . .
O4 O 1.1015(5) -0.0433(3) 0.1228(2) 0.0543(9) Uani 1 1 d . . . . .
O5 O 1.2119(7) 0.1104(5) 0.0063(3) 0.0846(13) Uani 1 1 d . . . . .
O6 O 1.0766(7) 0.4565(5) 0.1591(4) 0.0963(15) Uani 1 1 d . . . . .
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 0.064(3) 0.042(2) 0.045(3) -0.015(2) 0.006(2) -0.019(2)
C2 0.051(2) 0.034(2) 0.041(2) -0.0112(18) -0.0010(19) -0.0106(18)
C3 0.064(3) 0.043(3) 0.062(3) -0.020(2) 0.001(2) -0.011(2)
C4 0.037(2) 0.037(2) 0.044(2) -0.0029(18) -0.0026(18) -0.0097(17)
C5 0.060(3) 0.059(3) 0.042(3) -0.018(2) -0.004(2) -0.012(2)
C6 0.068(3) 0.085(4) 0.061(3) -0.049(3) -0.015(3) 0.001(3)
C7 0.064(3) 0.047(3) 0.089(4) -0.039(3) -0.022(3) -0.003(2)
C8 0.065(3) 0.035(2) 0.078(4) -0.014(2) -0.017(3) -0.018(2)
C9 0.051(3) 0.038(2) 0.046(3) -0.0160(19) -0.007(2) -0.0111(19)
C10 0.042(2) 0.039(2) 0.037(2) -0.0131(18) -0.0057(18) -0.0060(18)
C11 0.065(3) 0.041(3) 0.055(3) -0.017(2) 0.004(2) -0.019(2)
C12 0.045(2) 0.036(2) 0.052(3) -0.0184(19) -0.001(2) -0.0098(18)
C13 0.081(4) 0.037(3) 0.078(4) -0.016(2) 0.002(3) -0.020(2)
C14 0.044(2) 0.040(2) 0.050(3) -0.0198(19) -0.006(2) -0.0086(18)
C15 0.061(3) 0.080(4) 0.044(3) -0.006(3) 0.002(2) -0.028(3)
C16 0.081(4) 0.081(4) 0.064(4) 0.013(3) -0.005(3) -0.043(3)
C17 0.079(4) 0.061(4) 0.096(5) 0.019(3) -0.018(4) -0.039(3)
C18 0.070(3) 0.037(3) 0.085(4) -0.011(3) -0.007(3) -0.020(2)
C19 0.046(2) 0.043(2) 0.045(2) -0.0107(19) -0.0051(19) -0.0148(19)
C20 0.050(3) 0.037(2) 0.056(3) -0.011(2) -0.006(2) -0.0126(19)
Cl1 0.0866(10) 0.0512(7) 0.0484(7) 0.0010(5) 0.0034(6) -0.0318(6)
Cl2 0.0823(9) 0.0646(9) 0.0632(8) -0.0415(7) -0.0002(7) -0.0186(7)
O1 0.074(2) 0.0367(17) 0.0459(18) -0.0092(14) 0.0042(15) -0.0246(15)
O2 0.112(3) 0.061(2) 0.046(2) -0.0176(17) 0.022(2) -0.038(2)
O3 0.096(3) 0.039(2) 0.090(3) -0.0214(19) 0.001(2) -0.0254(19)
O4 0.074(2) 0.0375(17) 0.052(2) -0.0236(14) 0.0061(16) -0.0193(15)
O5 0.128(3) 0.073(3) 0.053(2) -0.026(2) 0.029(2) -0.048(3)
O6 0.125(4) 0.046(2) 0.114(4) -0.021(2) 0.003(3) -0.030(2)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 116.4(4) . . ?
O2 C1 C2 125.0(4) . . ?
O1 C1 C2 118.6(4) . . ?
C4 C2 C1 119.4(4) . . ?
C4 C2 C3 125.9(4) . . ?
C1 C2 C3 114.6(4) . . ?
O3 C3 C2 126.5(5) . . ?
C2 C4 C10 121.3(4) . . ?
C2 C4 Cl1 121.9(3) . . ?
C10 C4 Cl1 116.8(3) . . ?
C6 C5 C10 119.7(5) . . ?
C5 C6 C7 120.6(5) . . ?
C8 C7 C6 121.4(5) . . ?
C7 C8 C9 118.0(5) . . ?
O1 C9 C10 122.7(4) . . ?
O1 C9 C8 115.1(4) . . ?
C10 C9 C8 122.2(4) . . ?
C9 C10 C5 118.1(4) . . ?
C9 C10 C4 116.7(4) . . ?
C5 C10 C4 125.2(4) . . ?
O5 C11 O4 117.8(4) . . ?
O5 C11 C12 124.9(5) . . ?
O4 C11 C12 117.3(4) . . ?
C14 C12 C11 120.1(4) . . ?
C14 C12 C13 126.7(4) . . ?
C11 C12 C13 113.2(4) . . ?
O6 C13 C12 128.1(6) . . ?
C12 C14 C19 121.6(4) . . ?
C12 C14 Cl2 121.3(3) . . ?
C19 C14 Cl2 117.1(4) . . ?
C16 C15 C19 122.0(5) . . ?
C15 C16 C17 119.3(5) . . ?
C18 C17 C16 120.1(5) . . ?
C17 C18 C20 120.3(5) . . ?
C20 C19 C15 117.1(4) . . ?
C20 C19 C14 117.0(4) . . ?
C15 C19 C14 126.0(4) . . ?
C18 C20 O4 117.2(4) . . ?
C18 C20 C19 121.2(5) . . ?
O4 C20 C19 121.6(4) . . ?
C9 O1 C1 121.1(3) . . ?
C11 O4 C20 122.3(3) . . ?
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 O2 1.197(6) . ?
C1 O1 1.369(5) . ?
C1 C2 1.453(6) . ?
C2 C4 1.355(6) . ?
C2 C3 1.476(6) . ?
C3 O3 1.179(6) . ?
C4 C10 1.442(6) . ?
C4 Cl1 1.706(4) . ?
C5 C6 1.378(7) . ?
C5 C10 1.402(6) . ?
C6 C7 1.380(9) . ?
C7 C8 1.361(8) . ?
C8 C9 1.399(6) . ?
C9 O1 1.365(5) . ?
C9 C10 1.385(6) . ?
C11 O5 1.182(6) . ?
C11 O4 1.357(6) . ?
C11 C12 1.470(6) . ?
C12 C14 1.339(6) . ?
C12 C13 1.486(7) . ?
C13 O6 1.153(6) . ?
C14 C19 1.433(6) . ?
C14 Cl2 1.708(4) . ?
C15 C16 1.346(8) . ?
C15 C19 1.401(7) . ?
C16 C17 1.404(9) . ?
C17 C18 1.355(8) . ?
C18 C20 1.371(7) . ?
C19 C20 1.394(6) . ?
C20 O4 1.370(6) . ?
