#------------------------------------------------------------------------------
#$Date: 2024-11-21 05:05:15 +0200 (Thu, 21 Nov 2024) $
#$Revision: 296043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312692.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312692
loop_
_publ_author_name
'Steiner, Sebastian'
'Djordjevic, Kristina'
'Bockmair, Valentin'
'Hollenwäger, Dirk'
'Kornath, Andreas J.'
_publ_section_title
;
 Protonated oxalyl chloride and the ClCO<sup>+</sup> cation.
;
_journal_coeditor_code           YD3050
_journal_issue                   12
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624010714
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C2 H Cl2 O2) [Sb F6]'
_chemical_formula_moiety         'C2 H Cl2 O2 +, F6 Sb -'
_chemical_formula_sum            'C2 H Cl2 F6 O2 Sb'
_chemical_formula_weight         363.68
_chemical_name_systematic
;
(1,2-Dichloro-2-oxoethylidene)oxidanium hexafluoridoantimonate(V)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 106.472(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1616(8)
_cell_length_b                   10.8379(10)
_cell_length_c                   6.8805(8)
_cell_measurement_reflns_used    3114
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      29.8310
_cell_measurement_theta_min      3.0810
_cell_volume                     440.61(9)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      106(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Rigaku Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.452
_diffrn_reflns_theta_min         3.087
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.118
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.655
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.52(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0302
_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/[\s^2^(Fo^2^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                2692
_reflns_number_total             2930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yd3050.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2312692
_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   0.389
_shelx_estimated_absorpt_t_max   0.663
_shelx_hkl_file
;
   0 -15   0 1609.28 972.678   9
   0 -15  -1 7782.32 1832.99   9
   0 -15   1 8983.65 1889.51   9
   0 -15  -2 24472.7 3208.85   9
   0 -15   2 21683.0 2852.72   9
   0 -14   0 29132.9 3220.18   9
   0 -14   1 14536.0 2250.10   9
   0 -14  -1 14127.8 2348.63   9
   0 -14  -2 3293.84 1280.95   9
   0 -14   2 3594.91 1147.97   9
   0 -14   3 7583.05 1659.96   9
   0 -14  -3 5280.79 1553.11   9
   0 -14  -4 8487.10 1882.97   9
   0 -14   4 5486.47 1554.61  10
   0 -13   0 34.6562 902.107   9
   0 -13   1 23631.3 2687.20   9
   0 -13  -1 26435.3 2987.11   9
   0 -13  -2 31297.5 3298.42   9
   0 -13   2 23174.4 2631.34   9
   0 -13   3 16119.9 2177.12   9
   0 -13  -3 13960.0 2278.35   9
   0 -13   4 100.684 649.316  10
   0 -13  -4 764.568 784.787   9
   0 -13  -5 5588.11 1573.24   9
   0 -13  -5 4631.20 1603.54   2
   0 -13   5 8896.56 1991.85  10
   0 -13   5 8010.63 1894.97  12
   0 -13   6 19055.3 2923.65  12
   0 -12   0 28809.7 2866.56   9
   0 -12   1 26210.5 2668.90   9
   0 -12  -1 27136.4 2813.51   9
   0 -12   2 181.848 445.301   9
   0 -12  -2-69.1903 595.518   9
   0 -12  -3 26284.9 2909.31   9
   0 -12   3 23669.9 2490.81   9
   0 -12  -4 13799.0 2185.87   9
   0 -12   4 15410.6 2305.18  10
   0 -12  -5 1626.58 864.277   9
   0 -12   5 2274.39 1002.91  10
   0 -12   5 3312.18 1487.05   4
   0 -12   5 2056.50 1260.12  12
   0 -12   6 43.5095 797.868   4
   0 -12  -6 2533.38 1376.19   2
   0 -12  -6 1582.30 986.765   9
   0 -12   6-1411.27 952.706  12
   0 -12   6 2310.43 1106.45  10
   0 -11   0-178.064 681.081   9
   0 -11   1 28751.2 2638.93   9
   0 -11  -1 29410.2 2803.99   9
   0 -11  -2 55133.2 3876.68   9
   0 -11   2 59644.4 3704.00   9
   0 -11  -3 23578.8 2618.17   9
   0 -11   3 25353.1 2414.87   9
   0 -11   4 830.336 695.775   4
   0 -11   4 1271.21 870.658  10
   0 -11  -4 929.483 850.621   9
   0 -11   5 14737.3 2362.85  12
   0 -11   5 19701.6 2927.57   4
   0 -11  -5 16281.1 2275.68   9
   0 -11   5 17061.9 2463.30  10
   0 -11   6 24868.7 3209.73  10
   0 -11   6 23985.9 3039.41  12
   0 -11   6 27915.2 3602.07   4
   0 -11  -6 28157.9 3478.16   2
   0 -11  -6 29606.1 3106.46   9
   0 -10   0 31140.6 2615.00   9
   0 -10   1 19395.6 2045.64   9
   0 -10  -1 15967.5 1975.39   9
   0 -10   2 9785.12 1458.40   9
   0 -10  -2 9408.80 1537.02   9
   0 -10  -3 16100.0 2060.82   9
   0 -10   3 20053.0 2709.93   4
   0 -10   3 20180.3 2010.35   9
   0 -10   4 43627.3 3537.47  10
   0 -10   4 54441.8 4445.62   4
   0 -10  -4 48101.7 3546.71   9
   0 -10  -5 30627.1 2941.86   9
   0 -10   5 32010.1 3298.97  10
   0 -10   5 37665.0 3814.64   4
   0 -10   5 34172.9 3327.92  12
   0 -10   6 4606.73 1600.93  10
   0 -10   6 1915.12 997.644  12
   0 -10   6 4216.77 1448.42   4
   0 -10  -6 2918.76 1132.47   2
   0 -10  -6 3587.86 1150.96   9
   0 -10   7 11260.3 2276.09  10
   0 -10  -7 12707.0 2515.03   2
   0  -9   0 312.273 520.726   9
   0  -9   1 38060.9 2657.65   9
   0  -9  -1 31976.6 2548.65   9
   0  -9   2 100968. 4204.22   9
   0  -9  -2 104108. 4669.11   9
   0  -9   3 25563.4 2823.47   4
   0  -9  -3 23880.4 2337.85   9
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   0  -9   4 796.113 753.206  10
   0  -9   4 1662.46 615.390   9
   0  -9   4 574.845 698.859  12
   0  -9   4 1661.70 909.512   4
   0  -9  -4 2775.64 1020.94   9
   0  -9   5 23328.6 2654.81  12
   0  -9   5 19094.5 2538.34  10
   0  -9   5 20505.3 2789.90   4
   0  -9  -5 20167.4 2604.14   2
   0  -9  -5 23300.0 2424.57   9
   0  -9   6 31616.1 3553.36   4
   0  -9  -6 27921.6 3233.60   2
   0  -9  -6 30074.5 2764.11   9
   0  -9   6 24165.4 2820.41  12
   0  -9   6 31972.3 3374.75  10
   0  -9  -7 17302.5 2784.70   2
   0  -9   7 12123.2 2354.02  10
   0  -9   7 17758.3 2854.73   4
   0  -8   0 53175.3 2999.27   9
   0  -8  -1 37025.1 2548.23   9
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   0  -8   2 12169.3 1388.31   9
   0  -8  -2 11745.2 1534.55   9
   0  -8   2 10695.4 1744.47   4
   0  -8   3 70348.6 3202.83   9
   0  -8   3 64969.9 4191.51   4
   0  -8  -3 66121.7 3576.21   9
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   0  -8   4 58691.1 3745.57  10
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   0  -8   4 59291.8 4239.29   4
   0  -8   5 13022.8 1890.12  12
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   0  -8  -5 12230.3 2069.85   2
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   0  -8  -6 459.713 723.195   2
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   0  -8   6 252.236 789.533   4
   0  -8  -7 22870.8 3063.71   2
   0  -8   7 17742.6 2705.98   4
   0  -8   7 20216.4 2931.62  10
   0  -8  -8 14951.8 2764.34   2
   0  -8   8 15850.1 2649.77   8
   0  -7   0 152.364 420.109   9
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   0  -7  -1 70784.2 3287.12   9
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   0  -7   2 97760.9 4635.15   4
   0  -7  -3 46914.1 1893.84   1
   0  -7   3 51373.9 2518.93   9
   0  -7   3 48272.0 3412.96   4
   0  -7  -3 47822.5 2816.40   9
   0  -7  -4 6223.42 1086.76   9
   0  -7   4 5856.13 1245.39  10
   0  -7   4 8483.57 1008.20   9
   0  -7   4 5930.20 1388.02   4
   0  -7   4 4979.16 1222.19  12
   0  -7  -5 35295.6 3185.10   2
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   0  -7   5 35628.1 3314.35   4
   0  -7   5 34841.3 3064.93  10
   0  -7   6 67083.1 4758.83   4
   0  -7   6 55248.8 4196.57  10
   0  -7  -6 66162.3 4690.50   2
   0  -7   6 63521.9 4195.23  12
   0  -7   7 9750.67 2003.96  10
   0  -7  -7 9706.27 2042.45   2
   0  -7   7 7668.55 1818.43   4
   0  -7  -8 1066.55 1032.67   2
   0  -7   8-771.928 891.866   8
   0  -6   0 264806. 5595.08   9
   0  -6   1 93156.1 1407.80   6
   0  -6   1 85286.4 3843.42   4
   0  -6   1 92153.3 3224.40   9
   0  -6  -1 90952.3 3379.52   9
   0  -6  -2 6599.70 572.342   1
   0  -6   2 6762.69 1214.58   4
   0  -6  -2 6631.19 1017.04   9
   0  -6   2 6452.03 452.089   6
   0  -6   2 6498.78 872.085   9
   0  -6  -3 57953.1 2206.25   1
   0  -6   3 55737.8 3475.26   4
   0  -6  -3 53284.2 2728.77   9
   0  -6   3 55685.9 2369.93   9
   0  -6  -4 34374.5 2061.76   1
   0  -6   4 35390.9 2951.07   4
   0  -6   4 35372.4 2749.22  10
   0  -6   4 34216.8 2617.37  12
   0  -6  -4 31674.3 2208.58   9
   0  -6   4 29352.8 1661.01   9
   0  -6  -5 40528.6 2534.24   9
   0  -6   5 43083.6 3510.35   4
   0  -6   5 39580.5 3175.04  10
   0  -6  -5 37710.5 3192.50   2
   0  -6   5 40150.5 2985.84  12
   0  -6   6 288.409 687.764  10
   0  -6  -6 431.540 639.801   2
   0  -6   6-498.583 706.633  12
   0  -6  -7 13416.9 2294.60   2
   0  -6   7 14697.3 2328.77  10
   0  -6  -8 35272.3 3984.57   2
   0  -6   8 35126.3 3845.15   8
   0  -6   9 6496.45 1800.98   8
   0  -5   0-316.852 456.609   9
   0  -5  -1 89836.7 3066.81   9
   0  -5  -1 93713.8 1390.77   1
   0  -5   1 91743.7 2904.34   9
   0  -5   1 93616.9 1424.56   6
   0  -5   1 92486.0 3648.26   4
   0  -5  -2 142410. 2700.60   1
   0  -5   2 137937. 2289.21   6
   0  -5   2 137581. 3455.20   9
   0  -5  -2 144973. 3953.54   9
   0  -5   2 128633. 4587.62   4
   0  -5   3 168455. 3672.09   9
   0  -5   3 155422. 5387.51   4
   0  -5  -3 168695. 3839.22   1
   0  -5  -3 158331. 4318.06   9
   0  -5   4 13514.7 994.292   9
   0  -5  -4 15097.5 1408.83   9
   0  -5   4 11513.3 1473.98  12
   0  -5   4 13672.5 1720.40  10
   0  -5  -4 11422.1 1215.79   1
   0  -5  -5 38739.3 3134.91   2
   0  -5  -5 36074.1 2227.31   9
   0  -5   5 37790.1 3021.92  10
   0  -5   5 37353.1 2807.04  12
   0  -5  -6 41176.1 3535.08   2
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   0  -5   6 41277.6 3479.79  10
   0  -5  -7 18511.1 2630.56   2
   0  -5  -8 1489.01 1088.06   2
   0  -5   8 1528.70 727.787   8
   0  -5  -9 17544.4 3078.92   2
   0  -5   9 12559.8 2485.81   8
   0  -4   0 116251. 3005.14   9
   0  -4  -1 167741. 3707.15   9
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   0  -4   2 15326.7 1041.50   9
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   0  -4  -3 55972.6 2326.18   9
   0  -4   3 53043.9 1797.19   9
   0  -4  -3 53566.1 1643.34   5
   0  -4  -3 54628.9 2235.67   1
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   0  -4  -6 2323.74 656.237   5
   0  -4  -6 2008.31 1050.44   2
   0  -4   6 790.045 669.183  12
   0  -4  -7 30851.4 3307.52   2
   0  -4   7 33909.1 3465.13   8
   0  -4   8 18238.3 2768.74   8
   0  -4  -8 14294.7 2562.28   2
   0  -4   9 1342.69 1198.69   8
   0  -4  -9 3251.16 1635.81   2
   0  -3   0 434.511 161.774   6
   0  -3   0 803.542 355.296   9
   0  -3   1 301120. 5197.47   4
   0  -3   1 311353. 4037.39   9
   0  -3   1 308521. 2463.39   6
   0  -3  -1 321704. 2808.77   1
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   0  -3  -2 81581.3 2354.43   9
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   0  -3   2 82292.4 1980.54   9
   0  -3  -2 82065.0 1597.57   5
   0  -3   3 32010.9 1163.31   9
   0  -3  -3 34166.6 1835.06   1
   0  -3   3 30594.1 2014.17  10
   0  -3  -3 32268.6 1582.15   9
   0  -3  -3 33033.6 1353.95   5
   0  -3   3 34329.0 2015.18  12
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   0  -3  -4 9746.72 1368.74   2
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   0  -3  -5 28619.8 2558.57   2
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   0  -3  -5 29558.8 1656.86   9
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   3  -4   7 22970.5 3126.25  10
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   3  -3   3 52.2266 498.851   8
   3  -3   4 25321.3 2469.60  10
   3  -3   4 26426.1 2251.69   8
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   3  -3   5 36712.6 3228.14  10
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   3  -3   6 20891.3 2719.17  10
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   4   4   6 6176.01 1712.04   8
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   4   5  -9-394.105 911.361   2
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   4   5  -8 8224.60 1813.34  11
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   4   5  -7 61669.2 4437.30  11
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   4   5  -6 38514.9 3314.72  11
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   5  -9   0 24346.4 3186.10   4
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   7 -10   0 602.301 978.858   4
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   7  -9   0 20576.8 2968.30   6
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   7  -9   0 19386.4 3110.18   4
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   7  -8   0 3790.82 1517.60   4
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   7  -7  -5 5072.29 1495.25   6
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   7  -7  -4 26391.2 3272.39   6
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   7  -7   1 11863.5 2592.21   4
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   7  -7   2 1590.82 1209.45   4
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   7  -6  -6 15693.7 2534.61   6
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   7  -6  -5 11549.8 2071.92   6
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   7  -6  -4 779.519 850.616   6
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   7  -6  -3 3219.89 1262.49   6
   7  -6  -2 29000.9 3320.14   6
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   7  -6  -1 21382.5 2897.27   6
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   7  -6   0 495.399 664.556   6
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   7  -6   1 8527.94 1942.25   6
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   7  -6   1 8236.28 2125.15   4
   7  -6   2 17340.8 2714.51   6
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   7  -5  -7 17947.6 2736.49   6
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   7  -5  -6 11931.8 2250.00   6
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   7  -5  -5 16155.8 2516.42   6
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   7  -5  -4 32211.6 3469.85   6
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   7  -5  -3 13620.9 2276.33   6
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   7  -5  -2 985.718 825.687   6
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   7  -5  -1 3744.70 1381.95   6
   7  -5   0 23042.8 3009.31   6
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   7  -5   0 22712.5 3005.88   4
   7  -5   1 10960.4 2159.58   6
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   7  -5   2 3436.85 1329.91   6
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   7  -5   3 2990.11 1273.67   6
   7  -4  -8 4742.45 1644.77   2
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   7  -4  -6 30424.9 3361.00   6
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   7  -4  -5 15301.8 2384.89   6
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   7  -4  -4 1941.51 1067.64   6
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   7  -4  -3 17492.2 2577.85   6
   7  -4  -2 36391.0 3598.12   6
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   7  -4  -1 11054.0 2101.95   6
   7  -4   0 2151.53 1126.22   6
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   7  -4   1 2617.41 1184.86   6
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   7  -4   2 15635.6 2673.67   6
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   7  -4   3 10513.6 2291.24   6
   7  -3  -8 19645.6 3125.94   2
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   7  -3  -6 135.921 595.405   2
   7  -3  -6-56.3107 813.572   6
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   7  -3  -5 486.182 600.027   6
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   7  -3  -3 49689.9 4166.98   6
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   7  -3  -2 3846.62 1390.48   6
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   7  -3   1 14194.6 2430.67   6
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   7  -2  -6 24741.9 3015.82   2
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   7   0  -7 16403.7 2697.55   2
   7   0  -7 15108.1 2304.39   6
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   7   0  -6 17921.1 2450.06   6
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   7   0   1 24388.6 3033.32   6
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   7   1  -8 5055.96 1411.98  11
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   7   1  -5 7635.96 1443.85  11
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   7   1  -4 33851.1 3231.28   6
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   7   1  -3 18973.6 2496.15   6
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   7   1  -2 2414.31 1046.94   6
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   7   1   0 32901.7 3295.84   6
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   7   1   1 26979.8 3122.13   6
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   7   1   1 29600.3 2856.79   8
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   7   1   2 2068.80 1256.66   6
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   7   2  -6 29680.0 2990.37  11
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   7   2  -5 26995.3 2751.81  11
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   7   2  -2 27582.8 2509.20  11
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   7   2  -1 25608.6 2433.00  11
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   7   2   0 1430.57 833.974   6
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   7   2   1 9310.96 1945.70   6
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   7   2   2 19523.0 2795.94   6
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   7   2   3 5714.60 1582.46   6
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   7   3  -8 25784.6 3159.01  11
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   7   3  -6 700.650 450.848  11
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   7   3  -5 2588.99 947.256  11
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   7   3  -4 14039.1 1986.21  11
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   7   3  -3 53503.9 3706.82  11
   7   3  -3 50184.9 3837.05   6
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   7   3  -2 4436.03 1108.38  11
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   7   3  -1 15696.6 2005.77  11
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   7   3   0 28097.2 2718.68  11
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   7   3   1 14435.1 2297.91   6
   7   3   1 14600.0 2197.40   8
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   7   3   2 1253.87 856.840   6
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   7   3   3 2085.73 1160.61   6
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   7   3   3 2660.83 1159.55   8
   7   4  -7 3217.50 1146.66  11
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   7   4  -6 28278.4 3085.99  11
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   7   4  -5 13711.0 2052.69  11
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   7   4  -4 3190.17 1073.48  11
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   7   4  -3 19574.4 2360.84  11
   7   4  -3 21539.7 2526.84   6
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   7   4  -2 33345.0 3024.68  11
   7   4  -2 27667.3 2859.57   6
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   7   4  -1 18387.2 2278.60  11
   7   4  -1 17650.0 2373.54   6
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   7   4   0 478.749 477.203  11
   7   4   0 714.495 776.519   6
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   7   4   1 3740.33 1201.43   8
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   7   4   2 17539.9 2655.18   6
   7   4   2 15348.2 2416.21   8
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   7   4   3 5939.95 1847.81   6
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   7   4   3 11504.1 2171.83   8
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   7   5  -7 13683.6 2312.76  11
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   7   5  -6 7871.55 1718.63  11
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   7   5  -5 17809.5 2499.64  11
   7   5  -4 25584.2 2892.58  11
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   7   5  -3 14242.4 2099.89  11
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   7   5  -2 1263.60 826.420  11
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   7   5  -1 3378.04 1115.73  11
   7   5  -1 2405.77 1019.28   6
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   7   5   0 22726.8 2726.79  11
   7   5   0 23886.2 2864.30   6
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   7   5   1 16572.1 2504.02   6
   7   5   1 12637.5 2189.39   8
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   7   5   2 4218.49 1411.07   6
   7   5   2 2643.96 1064.98   8
   7   5   3 4362.58 1546.17   6
   7   5   3 4261.07 1484.10   8
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  -7   6   6 10311.7 2257.39   7
   7   6  -6 10644.4 1995.79  11
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   7   6  -5 12749.4 2160.71  11
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   7   6  -4 1709.48 936.615  11
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   7   6  -3 3002.00 1191.66  11
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   7   6  -2 29871.8 3108.74  11
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   7   6  -1 19131.2 2519.35  11
   7   6  -1 18290.6 2418.51   6
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   7   6   0-719.868 771.424  11
   7   6   0-195.444 678.550   6
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   7   6   1 8994.27 1865.05   6
   7   6   1 6311.00 1672.68   8
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   7   6   2 13104.6 2371.46   6
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   7   6   2 16143.1 2614.36   8
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   7   7  -6 1939.86 823.949  11
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   7   7  -5 3966.83 1271.58  11
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   7   7  -4 24248.5 2941.90  11
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  -7   7   3 10089.8 2096.62   3
   7   7  -3 10000.6 1913.16  11
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  -7   7   2 4205.59 1450.60   3
   7   7  -2 4093.03 1284.62  11
  -7   7   1 7814.99 1890.13   3
   7   7  -1 10096.5 2003.93  11
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   7   7   0 5331.47 1468.71  11
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   7   7   1 10956.9 2049.28   6
   7   7   1 13335.2 2356.09   8
   7   7   2 3675.70 1312.84   6
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   7   8  -5 18774.9 2779.96  11
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   7   8  -4 862.531 894.066  11
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   7   8  -3 5135.41 1441.23  11
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   7   8  -2 13520.9 2330.77  11
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   7   8  -1 10707.2 2054.67  11
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   7   8   0 2326.12 1135.76  11
   7   8   1 5601.04 1504.16  11
   7   9  -4 14987.3 2575.58  11
  -7   9   4 7908.37 1844.06   7
  -7   9   3 6864.33 1767.52   3
   7   9  -3 10970.3 2145.02  11
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   7   9  -2 1270.06 927.828  11
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   7   9  -1 6501.57 1706.69  11
   7   9   0 20943.7 2951.45  11
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   8  -6  -4 897.597 934.245   6
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   8  -6  -3 10011.4 2258.01   6
  -8  -6   2 8254.71 2061.33   1
   8  -6  -2 8553.95 1914.38   6
   8  -6  -1 7387.67 1891.56   6
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  -8  -5   6-70.9197 755.843  12
   8  -5  -5 2136.80 1173.15   6
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   8  -5  -4 18548.6 2841.86   6
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   8  -5  -3 11587.3 2279.95   6
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   8  -5  -2 1944.79 1038.68   6
   8  -5  -1 7884.93 1951.01   6
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   8  -5   0 8418.73 2004.48   6
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  -8  -4   6 10083.0 2263.28  12
   8  -4  -5 9150.38 2000.55   6
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   8  -4  -4-374.614 635.386   6
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   8  -4  -3 6499.99 1748.04   6
   8  -4  -2 27373.4 3425.67   6
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   8  -4  -1 6028.26 1643.99   6
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   8  -4   0 1389.09 1252.13   6
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   8  -3  -6 368.151 723.876   6
  -8  -3   6-1305.67 1130.66  12
   8  -3  -5 19345.9 2877.80   6
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  -8  -3   4 17205.8 2845.24   1
   8  -3  -4 12106.3 2292.15   6
  -8  -3   3 6260.51 1938.07   1
   8  -3  -3 7488.16 1802.08   6
  -8  -3   2 1050.97 982.280   1
   8  -3  -2 1799.77 1023.63   6
   8  -3  -1 6267.77 1719.31   6
  -8  -3   1 4591.04 1531.35   1
   8  -3   0 19954.1 2939.50   6
  -8  -3   0 11644.2 2382.13   1
   8  -3   1 3776.84 1498.66   6
  -8  -3  -1 3580.42 1428.55   1
   8  -2  -6 13540.4 2368.65   6
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   8  -2  -5 6399.39 1709.95   6
  -8  -2   5 5651.79 1677.99  12
  -8  -2   4 3199.74 1404.22   1
   8  -2  -4 2593.04 1204.79   6
  -8  -2   3 20892.7 2963.05   1
   8  -2  -3 19615.8 2815.11   6
   8  -2  -2 33757.5 3648.66   6
  -8  -2   2 33542.8 3757.88   1
   8  -2  -1 7070.68 1822.20   6
  -8  -2   1 6730.24 1820.07   1
   8  -2   0-287.398 738.810   6
  -8  -2   0 348.606 825.134   1
   8  -2   1 6864.34 1782.79   6
  -8  -2  -1 10272.5 2190.25   1
   8  -1  -7 5576.07 1553.86   6
  -8  -1   7 3803.20 1555.26  12
   8  -1  -6 427.703 684.405   6
  -8  -1   6-2142.13 1239.07  12
   8  -1  -5 3944.23 1388.55   6
  -8  -1   5 4548.14 1497.02  12
  -8  -1   4 21837.5 3050.20   1
   8  -1  -4 20767.4 2827.69   6
  -8  -1   3 15473.1 2529.93   1
   8  -1  -3 18444.4 2706.73   6
  -8  -1   2 423.815 976.665   1
   8  -1  -2 580.097 727.476   6
   8  -1  -1 13972.1 2364.98   6
  -8  -1   1 12878.5 2366.15   1
   8  -1   0 12733.2 2383.24   6
  -8  -1   0 13217.7 2449.15   1
   8  -1   1 11596.0 2359.79   6
  -8  -1  -1 9814.21 2165.02   1
  -8  -1  -1 9231.41 2099.76   3
  -8  -1  -2 1331.00 1015.64   3
   8   0  -7 4595.27 1437.12   6
  -8   0   7 4709.08 1714.21  12
   8   0  -6 33523.0 3516.28   6
  -8   0   6 31008.9 3626.18  12
   8   0  -5 9195.78 1876.38   6
  -8   0   5 6302.62 1697.13  12
  -8   0   4 1838.62 1104.33   1
   8   0  -4 460.906 740.352   6
  -8   0   3 11557.9 2186.75   1
   8   0  -3 7364.96 1756.08   6
   8   0  -2 16467.5 2542.84   6
  -8   0   2 14612.7 2540.20   1
   8   0  -1 10912.7 2163.96   6
  -8   0   1 12796.4 2404.23   1
   8   0   0 2095.06 1093.01   6
  -8   0   0 1835.80 1111.05   1
   8   0   1 10882.7 2234.83   6
  -8   0  -1 6008.56 1703.29   1
  -8   0  -1 7085.22 1827.96   3
  -8   0  -2 11836.7 2359.99   3
   8   1  -7 4588.80 1259.37   6
  -8   1   7 2699.68 1486.00  12
   8   1  -6-927.275 778.197   6
  -8   1   6-1616.98 1218.61  12
   8   1  -5 6683.23 1642.15   6
  -8   1   5 2657.70 1251.77  12
  -8   1   4 18101.6 2692.20   1
   8   1  -4 22303.3 2894.40   6
  -8   1   3 18966.5 2696.42   1
   8   1  -3 17332.0 2545.41   6
   8   1  -2-503.055 677.289   6
  -8   1   2 1252.85 958.734   1
   8   1  -1 14757.3 2431.43   6
  -8   1   1 13660.5 2469.58   1
   8   1   0 14514.3 2432.97   6
  -8   1   0 14345.4 2520.37   1
  -8   1   0 14853.2 2532.41   3
   8   1   1 8360.57 1975.78   6
  -8   1  -1 6808.36 1888.61   1
  -8   1  -1 6406.50 1844.08   3
  -8   1  -2 1547.96 1050.97   3
   8   2  -6 11261.3 2056.32   6
  -8   2   6 10123.3 2263.36  12
  -8   2   5 7042.53 1724.26   1
   8   2  -5 10451.5 1973.29   6
  -8   2   5 6586.28 1612.92  12
  -8   2   4 4588.15 1494.60   1
   8   2  -4 1870.24 1011.38   6
  -8   2   3 16975.2 2579.31   1
   8   2  -3 19831.1 2695.53   6
   8   2  -2 30557.8 3336.71   6
  -8   2   2 25714.7 3153.04   1
   8   2  -1 6146.80 1506.01   6
  -8   2   1 8052.20 1939.07   1
   8   2   0 215.185 641.095   6
  -8   2   0-1022.79 1077.48   1
  -8   2   0-1399.02 1210.47   3
  -8   2  -1 6872.91 1801.47   3
   8   2   1 6262.42 1843.60   6
  -8   2  -1 7198.77 1923.29   1
  -8   3   6 469.915 831.759  12
  -8   3   5 14707.3 2404.97   1
   8   3  -5 18313.9 2606.01   6
  -8   3   5 13733.2 2402.38  12
  -8   3   4 15090.9 2370.97   1
   8   3  -4 18737.1 2560.74   6
  -8   3   3 6596.02 1636.05   1
   8   3  -3 4613.25 1345.32   6
   8   3  -2-10.6929 797.257   6
  -8   3   2-1076.16 864.258   1
   8   3  -1 855.206 749.277   6
  -8   3   1 3785.30 1188.67   1
  -8   3   1 4650.56 1526.47   3
  -8   3   0 12566.7 2337.77   1
  -8   3   0 12144.8 2365.25   3
  -8   3  -1 5056.99 1583.66   3
   8   3   1 5003.38 1545.38   6
  -8   3  -1 3677.53 1515.48   1
   8   4  -6 9491.92 1961.21  11
  -8   4   5 12818.6 2309.66   7
   8   4  -5 12583.9 2136.80  11
  -8   4   4 377.800 740.962   7
   8   4  -4 1923.07 950.664  11
  -8   4   4 1921.58 940.711   1
   8   4  -3 5071.91 1388.12  11
   8   4  -3 4005.08 1266.12   6
  -8   4   3 3626.28 1293.14   1
   8   4  -2 28014.5 3196.37   6
  -8   4   2 24188.2 3019.10   1
  -8   4   2 24270.4 3285.28   3
   8   4  -1 6386.63 1634.69   6
  -8   4   1 5380.64 1573.69   1
  -8   4   1 7607.37 2039.54   3
   8   4   0-121.279 519.608   6
  -8   4   0-505.571 713.178   1
  -8   4  -1 6747.63 1796.22   1
   8   4   1 9713.79 2109.49   6
   8   5  -6 64.8282 388.714  11
  -8   5   5 2347.86 1466.68   7
   8   5  -5 4779.48 1413.45  11
  -8   5   4 12128.0 2197.64   7
   8   5  -4 15807.0 2407.46  11
   8   5  -3 7882.17 1732.85  11
  -8   5   3 9011.21 2071.32   3
   8   5  -2 1390.67 755.297  11
  -8   5   2 421.853 714.676   3
  -8   5   1 8048.02 2018.01   3
   8   5  -1 6190.28 1540.76  11
   8   5  -1 6264.55 1594.42   6
  -8   5   1 5105.24 1519.22   1
  -8   5   0 8776.05 2047.67   3
   8   5   0 11903.6 2113.97  11
   8   5   0 11446.2 2140.55   6
  -8   5   0 6387.50 1603.97   1
  -8   5  -1 7933.48 1919.51   1
   8   5   1 6870.18 1831.61   6
  -8   6   5 6338.09 1783.65   7
   8   6  -5 3878.44 1278.69  11
  -8   6   5 4884.20 1581.60   3
  -8   6   4 582.251 625.276   7
   8   6  -4 689.727 697.996  11
  -8   6   4 489.683 881.984   3
   8   6  -3 7571.49 1747.41  11
  -8   6   3 7697.46 1970.35   3
  -8   6   2 8764.04 2101.69   3
   8   6  -2 5163.89 1433.05  11
  -8   6   1 7853.59 2204.94   3
   8   6  -1 5349.17 1445.56  11
   8   6   0-177.871 550.410  11
  -8   7   5 4429.58 1465.14   3
   8   7  -4 5106.19 1600.96  11
  -8   7   4 4345.65 1557.98   3
  -8   7   4 2746.13 1231.74   7
  -8   7   3 6165.54 1796.77   3
   8   7  -3 5982.99 1551.95  11
   8   7  -2 273.307 575.266  11
   8   7  -1 8617.79 1865.34  11
  -8   8   4 314.338 663.373   7
   9   1  -4 6476.66 1800.79   6
   9   1  -3 7782.72 1988.93   6
  -9   1   3 2465.72 1297.95   1
  -9   2   4 3733.65 1489.17   1
   9   2  -4 1851.67 1002.85   6
   9   2  -3 2658.28 1173.95   6
  -9   2   3 2171.89 1143.20   1
  -9   3   4 11907.9 2305.61   1
   9   3  -3 4581.33 1481.49   6
  -9   3   3 6328.64 1706.96   1
   0   0   0    0.00    0.00   0
TITL xi045 in P2(1)
REM P2(1) (#4 in standard setting)
CELL 0.71073   6.161618  10.837862   6.880490  90.0000 106.4717  90.0000
ZERR    2.00   0.000772   0.001034   0.000812   0.0000   0.0129   0.0000
LATT -1
SYMM -x, y+1/2,-z
SFAC C H O F Cl Sb
UNIT 4.00 2.00 4.00 12.00 4.00 2.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              79063
_shelx_res_file
;
TITL shelxt_a.res in P2(1)
    shelx.res
    created by SHELXL-2019/3 at 10:09:06 on 28-Oct-2024
CELL  0.71073   6.1616  10.8379   6.8805   90.000  106.472   90.000
ZERR     2.00   0.0008   0.0010   0.0008    0.000    0.013    0.000
LATT  -1
SYMM  - X, 1/2 + Y, - Z
SFAC  C    H    O    F    CL   SB
UNIT  4 2 4 12 4 2
MERG   2
TWIN
DFIX 0.84 0.01 O1 H1
FMAP   2
PLAN   50
SIZE     0.118   0.171   0.306
ACTA
BOND
CONF
LIST   4
L.S.  10
TEMP  -167.05
WGHT    0.019500
BASF   0.51879
FVAR       6.09289
SB1   6    0.531373    0.404574    0.125367    11.00000    0.01936    0.01674 =
         0.01797   -0.00026    0.00563    0.00068
CL1   5    0.161869    0.698666    0.299387    11.00000    0.04180    0.02410 =
         0.02548    0.00364    0.01553   -0.00103
CL2   5   -0.115327    0.567255    0.758966    11.00000    0.03554    0.03598 =
         0.03305    0.00371    0.01997   -0.00030
F6    4    0.492246    0.449062    0.386667    11.00000    0.03193    0.03457 =
         0.02121   -0.00255    0.01068    0.00698
F4    4    0.652664    0.257213    0.245662    11.00000    0.05984    0.02385 =
         0.02734    0.00255    0.00537    0.01698
O1    3    0.211675    0.518488    0.547613    11.00000    0.02406    0.01835 =
         0.02379   -0.00300    0.01046    0.00050
F3    4    0.583186    0.363104   -0.118117    11.00000    0.04391    0.03606 =
         0.02436   -0.00413    0.01634    0.00448
F5    4    0.242870    0.338913    0.057394    11.00000    0.02812    0.06569 =
         0.03612    0.00635    0.00263   -0.01703
F1    4    0.416541    0.557240    0.029863    11.00000    0.06867    0.02729 =
         0.03539    0.01015    0.01734    0.01792
F2    4    0.817909    0.474816    0.220431    11.00000    0.03276    0.05759 =
         0.04153   -0.01315    0.01472   -0.02008
C1    1    0.110199    0.613305    0.479251    11.00000    0.02259    0.02181 =
         0.01332   -0.00163    0.00224   -0.00281
O2    3   -0.192676    0.743461    0.496100    11.00000    0.03935    0.03763 =
         0.03975    0.01098    0.01462    0.01674
C2    1   -0.081662    0.656840    0.567954    11.00000    0.01821    0.02482 =
         0.02673   -0.00270    0.00419    0.00202
MOLE  2
PART  2
H1    2    0.313096    0.504118    0.490272    11.00000   -1.50000
HKLF 4
REM  shelxt_a.res in P2(1)
REM wR2 = 0.0570, GooF = S = 1.042, Restrained GooF = 1.042 for all data
REM R1 = 0.0302 for 2692 Fo > 4sig(Fo) and 0.0364 for all 2930 data
REM 122 parameters refined using 2 restraints
END
WGHT      0.0193      0.0000
REM Highest difference peak  1.183,  deepest hole -0.655,  1-sigma level  0.144
Q1    1   0.4066  0.4035  0.6311  11.00000  0.05    1.18
Q2    1   0.3815  0.3991  0.1588  11.00000  0.05    0.73
Q3    1   0.6839  0.4395  0.0956  11.00000  0.05    0.72
Q4    1   0.4087  0.3980  0.0296  11.00000  0.05    0.70
Q5    1   0.6469  0.4336  0.2288  11.00000  0.05    0.69
Q6    1   0.6751  0.3542  0.0910  11.00000  0.05    0.65
Q7    1   0.5139  0.4396 -0.0232  11.00000  0.05    0.55
Q8    1  -0.3801  0.7071  0.2321  11.00000  0.05    0.54
Q9    1   0.3217  0.2981  0.0259  11.00000  0.05    0.54
Q10   1   0.6838  0.4708  0.2125  11.00000  0.05    0.53
Q11   1   0.2726  0.4347  0.3973  11.00000  0.05    0.53
Q12   1   0.5602  0.3805  0.2609  11.00000  0.05    0.52
Q13   1   0.6436  0.4145 -0.0151  11.00000  0.05    0.50
Q14   1   0.6720  0.3318  0.2223  11.00000  0.05    0.49
Q15   1   0.5450  0.4046 -0.1385  11.00000  0.05    0.49
Q16   1   0.5557  0.3591 -0.0205  11.00000  0.05    0.49
Q17   1   0.4195  0.4544  0.2182  11.00000  0.05    0.49
Q18   1   0.6750  0.5582  0.2509  11.00000  0.05    0.49
Q19   1   0.7323  0.4034  0.4582  11.00000  0.05    0.48
Q20   1   0.5115  0.4818 -0.1276  11.00000  0.05    0.47
Q21   1  -0.2483  0.7997  0.4590  11.00000  0.05    0.47
Q22   1   0.5540  0.4843  0.1349  11.00000  0.05    0.47
Q23   1   0.5224  0.4565  0.2696  11.00000  0.05    0.46
Q24   1   0.3920  0.2539  0.0067  11.00000  0.05    0.46
Q25   1   0.0588  0.5670  0.9964  11.00000  0.05    0.46
Q26   1   0.7927  0.4022  0.0243  11.00000  0.05    0.46
Q27   1   0.5289  0.3289  0.1182  11.00000  0.05    0.45
Q28   1   0.1700  0.5602  0.4989  11.00000  0.05    0.44
Q29   1   0.5504  0.2829  0.3695  11.00000  0.05    0.44
Q30   1   0.3234  0.5093  0.0126  11.00000  0.05    0.44
Q31   1   0.7081  0.4018  0.3439  11.00000  0.05    0.44
Q32   1   0.6521  0.2024  0.1040  11.00000  0.05    0.44
Q33   1   0.2632  0.6145  0.3285  11.00000  0.05    0.44
Q34   1   0.5585  0.3608 -0.3337  11.00000  0.05    0.44
Q35   1   0.3368  0.3331 -0.0085  11.00000  0.05    0.43
Q36   1   0.5491  0.5318  0.3790  11.00000  0.05    0.42
Q37   1   0.4488  0.3573 -0.2443  11.00000  0.05    0.42
Q38   1   0.2616  0.6417  0.2388  11.00000  0.05    0.42
Q39   1   0.6392  0.5077  0.3238  11.00000  0.05    0.42
Q40   1   0.4194  0.4527  0.0517  11.00000  0.05    0.42
Q41   1   0.4513  0.4726  0.0346  11.00000  0.05    0.42
Q42   1   0.4142  0.2795 -0.2117  11.00000  0.05    0.42
Q43   1   0.4058  0.3380  0.1575  11.00000  0.05    0.41
Q44   1   0.0807  0.3346 -0.2322  11.00000  0.05    0.41
Q45   1   0.7865  0.4024  0.1464  11.00000  0.05    0.40
Q46   1   0.7423  0.4652  0.0016  11.00000  0.05    0.40
Q47   1   0.6869  0.5804  0.0703  11.00000  0.05    0.40
Q48   1  -0.0043  0.6773  0.3027  11.00000  0.05    0.40
Q49   1   0.5603  0.5765 -0.0270  11.00000  0.05    0.40
Q50   1   0.4421  0.5982  0.1762  11.00000  0.05    0.39
;
_shelx_res_checksum              81948
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.53137(5) 0.40457(3) 0.12537(5) 0.01795(9) Uani d 1 . .
Cl Cl1 0.1619(3) 0.69867(15) 0.2994(3) 0.0292(4) Uani d 1 . .
Cl Cl2 -0.1153(3) 0.56726(18) 0.7590(3) 0.0328(4) Uani d 1 . .
F F6 0.4922(6) 0.4491(3) 0.3867(5) 0.0286(8) Uani d 1 . .
F F4 0.6527(7) 0.2572(3) 0.2457(6) 0.0384(10) Uani d 1 . .
O O1 0.2117(8) 0.5185(4) 0.5476(7) 0.0213(9) Uani d 1 . .
F F3 0.5832(7) 0.3631(3) -0.1181(6) 0.0334(9) Uani d 1 . .
F F5 0.2429(7) 0.3389(4) 0.0574(6) 0.0446(11) Uani d 1 . .
F F1 0.4165(8) 0.5572(4) 0.0299(6) 0.0433(11) Uani d 1 . .
F F2 0.8179(7) 0.4748(4) 0.2204(6) 0.0431(11) Uani d 1 . .
C C1 0.1102(12) 0.6133(6) 0.4793(9) 0.0198(13) Uani d 1 . .
O O2 -0.1927(10) 0.7435(5) 0.4961(9) 0.0382(14) Uani d 1 . .
C C2 -0.0817(11) 0.6568(6) 0.5680(10) 0.0237(14) Uani d 1 . .
H H1 0.313(9) 0.504(7) 0.490(10) 0.036 Uiso d 1 A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sb1 0.01936(15) 0.01674(14) 0.01797(15) 0.0007(2) 0.00563(11) -0.0003(2)
Cl1 0.0418(10) 0.0241(8) 0.0255(8) -0.0010(7) 0.0155(7) 0.0036(6)
Cl2 0.0355(10) 0.0360(10) 0.0331(10) -0.0003(7) 0.0200(8) 0.0037(7)
F6 0.032(2) 0.035(2) 0.0212(18) 0.0070(15) 0.0107(15) -0.0026(14)
F4 0.060(3) 0.024(2) 0.027(2) 0.0170(19) 0.0054(19) 0.0026(15)
O1 0.024(2) 0.018(2) 0.024(2) 0.0005(17) 0.0105(18) -0.0030(17)
F3 0.044(2) 0.036(2) 0.0244(19) 0.0045(16) 0.0163(17) -0.0041(14)
F5 0.028(2) 0.066(3) 0.036(2) -0.0170(19) 0.0026(18) 0.006(2)
F1 0.069(3) 0.027(2) 0.035(2) 0.018(2) 0.017(2) 0.0101(17)
F2 0.033(2) 0.058(3) 0.042(2) -0.020(2) 0.0147(19) -0.013(2)
C1 0.023(3) 0.022(3) 0.013(3) -0.003(3) 0.002(2) -0.002(2)
O2 0.039(3) 0.038(3) 0.040(3) 0.017(3) 0.015(2) 0.011(3)
C2 0.018(3) 0.025(3) 0.027(3) 0.002(2) 0.004(3) -0.003(3)
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1 Sb1 F5 . . 90.6(2) ?
F1 Sb1 F3 . . 92.44(17) ?
F5 Sb1 F3 . . 94.5(2) ?
F1 Sb1 F4 . . 174.63(18) ?
F5 Sb1 F4 . . 91.05(19) ?
F3 Sb1 F4 . . 92.51(17) ?
F1 Sb1 F2 . . 89.3(2) ?
F5 Sb1 F2 . . 173.9(2) ?
F3 Sb1 F2 . . 91.58(18) ?
F4 Sb1 F2 . . 88.5(2) ?
F1 Sb1 F6 . . 88.36(16) ?
F5 Sb1 F6 . . 88.10(17) ?
F3 Sb1 F6 . . 177.29(18) ?
F4 Sb1 F6 . . 86.60(16) ?
F2 Sb1 F6 . . 85.84(17) ?
O1 C1 C2 . . 117.9(6) ?
O1 C1 Cl1 . . 125.0(6) ?
C2 C1 Cl1 . . 117.2(6) ?
O2 C2 C1 . . 119.5(7) ?
O2 C2 Cl2 . . 126.5(6) ?
C1 C2 Cl2 . . 114.0(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 F1 . 1.846(4) ?
Sb1 F5 . 1.848(4) ?
Sb1 F3 . 1.848(4) ?
Sb1 F4 . 1.856(3) ?
Sb1 F2 . 1.863(4) ?
Sb1 F6 . 1.941(3) ?
Cl1 C1 . 1.647(7) ?
Cl2 C2 . 1.693(7) ?
O1 C1 . 1.225(8) ?
C1 C2 . 1.550(8) ?
O2 C2 . 1.184(8) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 O2 . . . . -175.1(7) ?
Cl1 C1 C2 O2 . . . . 4.9(8) ?
O1 C1 C2 Cl2 . . . . 2.6(7) ?
Cl1 C1 C2 Cl2 . . . . -177.4(4) ?