#------------------------------------------------------------------------------
#$Date: 2018-10-20 05:44:19 +0300 (Sat, 20 Oct 2018) $
#$Revision: 211564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/26/2242680.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_2242680
loop_
_publ_author_name
'de Moraes, Lygia S.'
'Kennedy, Alan R.'
'Logan, Charlie R.'
_publ_section_title
;
 Crystal structures of three halide salts of <small>L</small>-asparagine:
 an isostructural series
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1619
_journal_page_last               1623
_journal_paper_doi               10.1107/S2056989018014603
_journal_volume                  74
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C4 H9 N2 O3 +, Cl -, H2 O'
_chemical_formula_moiety         'C4 H9 N2 O3 +, Cl -, H2 O'
_chemical_formula_sum            'C4 H11 Cl N2 O4'
_chemical_formula_weight         186.60
_chemical_name_systematic
;
<i>L</i>-Asparaginium chloride monohydrate
;
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.834(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.09220(10)
_cell_length_b                   10.1450(2)
_cell_length_c                   8.1950(2)
_cell_measurement_reflns_used    3444
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.6985
_cell_measurement_theta_min      3.2472
_cell_volume                     411.076(16)
_computing_cell_refinement
;
Crysalis PRO (Agilent, 2014)
;
_computing_data_collection
;
Crysalis PRO (Agilent, 2014)
;
_computing_data_reduction
;
Crysalis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4053
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.764
_diffrn_reflns_theta_min         3.254
_diffrn_source                   'sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2014), based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       prism
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.201
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 897 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2079
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0331P)^2^+0.0289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                2032
_reflns_number_total             2079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7779sup1.cif
_cod_data_source_block           I
_cod_database_code               2242680
_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_hkl_file
;
   0 -14   0 15873.7 978.302   2
   0 -14   1 3408.56 489.994   2
   0 -13   0-64.0577 184.831   2
   0 -13  -1 5734.26 554.858   2
   0 -13   1 5410.65 568.099   2
   0 -13   2 2337.55 396.335   2
   0 -13   3 4610.88 562.256   2
   0 -12   0 104.762 131.744   2
   0 -12  -1 20684.9 974.990   2
   0 -12   1 20685.4 1035.86   2
   0 -12   2 13005.9 864.165   2
   0 -12  -2 14565.5 791.393   2
   0 -12   3 8348.74 717.472   2
   0 -12   4 1310.68 327.892   2
   0 -11   0 172.281 155.634   2
   0 -11  -1 30213.0 1110.58   2
   0 -11   1 27851.7 1133.05   2
   0 -11   2 21266.2 1025.68   2
   0 -11  -2 21216.6 903.916   2
   0 -11   3 8313.17 677.366   2
   0 -11   4 22173.4 1139.83   2
   0 -11   5 1410.16 353.892   2
   0 -10   0 85864.6 1803.68   2
   0 -10  -1 20443.0 858.167   2
   0 -10   1 20591.3 914.770   2
   0 -10   2 16043.4 842.892   2
   0 -10  -2 17244.3 766.729   2
   0 -10  -3 6991.67 478.118   2
   0 -10   3 7756.88 625.702   2
   0 -10   4 2319.77 370.521   2
   0 -10   5 8908.00 736.461   2
   0 -10   6 16655.8 1034.00   2
   0 -10   7 9892.44 804.787   1
   0  -9   0 6.08840 109.756   2
   0  -9   1 9282.88 577.177   2
   0  -9  -1 9440.84 545.090   2
   0  -9   2 26526.1 1017.88   2
   0  -9  -2 27315.6 897.425   2
   0  -9   3 58430.2 1572.36   2
   0  -9  -3 56446.9 1253.42   2
   0  -9  -4 27447.2 849.496   2
   0  -9   4 26809.8 1123.84   2
   0  -9   5 11022.1 768.869   2
   0  -9   6 13747.5 899.764   2
   0  -9   7 4250.37 535.477   2
   0  -9   7 4668.93 550.579   1
   0  -8   0 31571.7 958.489   2
   0  -8   1 11333.7 598.896   2
   0  -8  -1 10927.6 549.360   2
   0  -8   2 1136.98 220.984   2
   0  -8  -2 1647.26 213.006   2
   0  -8  -3 32557.4 879.610   2
   0  -8   3 32888.6 1113.29   2
   0  -8  -4 28981.2 814.159   2
   0  -8   4 30372.1 1122.66   2
   0  -8   5 48678.3 1519.63   2
   0  -8   6 3927.84 466.564   2
   0  -8   7 74886.7 2063.66   1
   0  -8   8 9263.54 773.963   1
   0  -7   0-0.43550 85.5625   2
   0  -7  -1 4836.74 336.239   2
   0  -7   1 5715.16 400.850   2
   0  -7   2 71903.5 1463.34   2
   0  -7  -2 72897.6 1240.51   2
   0  -7  -3 17532.8 603.333   2
   0  -7   3 18248.6 437.969   5
   0  -7   3 17735.9 773.482   2
   0  -7   4 59360.7 938.806   5
   0  -7   4 57522.9 1458.27   2
   0  -7  -4 57412.2 1065.91   2
   0  -7  -5 28939.9 766.715   2
   0  -7   5 29675.6 1124.50   2
   0  -7   6 4646.00 479.357   2
   0  -7   7 3902.53 470.543   1
   0  -7   8 8217.71 709.051   1
   0  -7  -9 792.267 281.379   6
   0  -6   0 31204.9 803.097   2
   0  -6  -1 239297. 2115.13   2
   0  -6   1 236007. 2320.66   2
   0  -6   2 890.269 171.818   2
   0  -6  -2 919.056 142.088   2
   0  -6   2 601.472 73.8167   5
   0  -6  -3 796.665 130.078   2
   0  -6   3 677.358 99.1291   5
   0  -6   3 802.311 117.402   6
   0  -6   3 1088.04 195.670   2
   0  -6   4 64677.9 1470.46   2
   0  -6  -4 63227.5 1067.90   2
   0  -6   4 64390.9 886.188   6
   0  -6   4 65337.7 1035.36   5
   0  -6   5 33735.1 865.058   5
   0  -6  -5 34086.8 783.015   2
   0  -6   5 34244.8 1143.20   2
   0  -6   6 25976.6 1051.36   2
   0  -6   6 24788.2 819.504   5
   0  -6   7 11073.9 616.969   5
   0  -6   7 11362.4 758.994   1
   0  -6   8 5958.28 595.571   1
   0  -6  -9 12536.3 930.398   6
   0  -6   9 12390.1 892.370   1
   0  -5   0 237.308 84.8084   2
   0  -5  -1 270601. 2020.79   2
   0  -5   1 276460. 2290.76   2
   0  -5   2 98664.1 883.281   5
   0  -5  -2 100147. 1196.94   2
   0  -5   2 99055.6 1471.99   2
   0  -5   3 142160. 1278.73   6
   0  -5   3 140987. 1883.85   2
   0  -5  -3 141846. 1427.45   2
   0  -5   3 136346. 1293.01   5
   0  -5   4 27268.9 895.717   2
   0  -5   4 27238.1 679.622   5
   0  -5  -4 27450.8 646.015   2
   0  -5   4 27037.1 537.871   6
   0  -5  -5 12211.0 455.989   2
   0  -5   5 12972.7 671.686   2
   0  -5   5 12104.9 522.232   5
   0  -5   6 3478.82 390.144   1
   0  -5   6 3394.73 373.820   2
   0  -5   6 3516.98 327.383   5
   0  -5   7 4924.52 420.065   5
   0  -5   7 5486.59 520.398   1
   0  -5   8 19512.3 1029.42   1
   0  -5   8 19744.8 904.924   5
   0  -5   9 6273.54 568.699   5
   0  -5   9 5568.06 591.270   1
   0  -5  -9 5804.47 609.749   6
   0  -5 -10 2513.00 436.145   6
   0  -4   0 32673.8 661.200   2
   0  -4   1 290834. 1237.77   5
   0  -4   1 285713. 2114.65   2
   0  -4  -1 286369. 1848.65   2
   0  -4  -2 101465. 1076.06   2
   0  -4   2 102257. 1366.63   2
   0  -4   2 97079.7 888.134   5
   0  -4   3 16960.2 618.007   2
   0  -4   3 16330.1 455.410   5
   0  -4   3 17641.0 405.086   6
   0  -4  -3 16733.5 448.148   2
   0  -4   4 38189.0 817.276   5
   0  -4   4 40115.8 1021.56   2
   0  -4   4 39380.9 638.886   6
   0  -4   5 3416.91 332.071   2
   0  -4   5 3437.01 296.399   5
   0  -4   6 120594. 1859.68   5
   0  -4   6 123421. 2165.42   1
   0  -4   7 4653.22 465.641   1
   0  -4   7 5102.48 434.096   5
   0  -4   8 15835.9 904.902   1
   0  -4  -8 16161.6 911.847   6
   0  -4   8 15846.7 829.093   5
   0  -4   8 16536.9 763.559   3
   0  -4   9 16410.5 915.252   5
   0  -4  -9 16864.4 976.204   6
   0  -4   9 16634.9 990.813   1
   0  -4  10 2735.60 413.305   5
   0  -4 -10 2400.18 407.776   6
   0  -3   0 161.693 117.481   3
   0  -3   0 88.0158 42.4574   2
   0  -3  -1 60389.9 862.526   3
   0  -3   1 57524.2 506.886   5
   0  -3   1 59692.8 843.225   2
   0  -3  -1 59078.8 710.770   2
   0  -3   2 13269.3 326.308   5
   0  -3   2 13851.8 318.951   6
   0  -3  -2 13438.8 344.174   2
   0  -3   2 13627.7 460.265   2
   0  -3  -3 6535.66 282.679   4
   0  -3   3 6994.85 303.881   5
   0  -3   3 7046.17 365.734   2
   0  -3   3 6462.84 230.978   6
   0  -3   4 275623. 2241.48   5
   0  -3  -4 280082. 1879.74   4
   0  -3   4 282523. 2556.07   2
   0  -3   5 137239. 2039.96   1
   0  -3  -5 137991. 1368.65   4
   0  -3   5 140061. 1823.17   5
   0  -3   6 5304.03 446.420   1
   0  -3   6 5144.63 405.732   5
   0  -3   7 6271.88 524.414   1
   0  -3   7 6731.91 447.118   3
   0  -3   7 6735.81 511.971   5
   0  -3   8 47410.2 1445.32   5
   0  -3   8 49477.2 1544.77   1
   0  -3   8 47318.2 1245.09   3
   0  -3  -8 45303.1 1454.09   6
   0  -3   9 19098.7 999.974   5
   0  -3   9 17808.9 1006.82   1
   0  -3  -9 20968.9 1041.31   6
   0  -3  10 9386.19 778.765   1
   0  -3  10 9176.91 744.759   5
   0  -3 -10 9485.21 748.171   6
   0  -2   0 25456.5 488.776   3
   0  -2   0 24917.7 395.829   2
   0  -2   1 60117.3 724.642   2
   0  -2  -1 62176.9 722.397   3
   0  -2  -1 61451.0 585.337   2
   0  -2   1 62107.1 497.653   5
   0  -2   2 358353. 2103.06   2
   0  -2  -2 367507. 1964.77   3
   0  -2  -2 365638. 1696.06   4
   0  -2   2 371257. 1772.81   5
   0  -2   2 361523. 1441.88   6
   0  -2   3 42757.6 612.854   6
   0  -2  -3 41002.5 727.311   1
   0  -2  -3 41802.7 609.951   4
   0  -2   3 42138.4 822.890   2
   0  -2   3 40137.6 734.715   5
   0  -2   4 56972.6 1075.73   2
   0  -2   4 53488.6 1000.68   5
   0  -2  -4 55940.6 749.472   4
   0  -2   4 52968.0 1118.37   1
   0  -2   5 27649.7 893.763   1
   0  -2  -5 28820.5 568.343   4
   0  -2   5 28302.3 828.194   5
   0  -2   6 48589.0 1290.02   1
   0  -2   6 45760.7 1037.32   3
   0  -2   6 48269.1 1214.13   5
   0  -2   7 81415.1 1489.81   3
   0  -2   7 80776.8 1727.11   5
   0  -2   7 80095.2 1795.19   1
   0  -2  -7 79889.8 1724.49   6
   0  -2   8 31444.2 1183.12   5
   0  -2   8 32317.3 1228.96   1
   0  -2  -8 31704.7 1154.46   6
   0  -2   8 31183.8 987.374   3
   0  -2  -9 463.656 185.232   6
   0  -2   9 396.144 185.295   1
   0  -2   9 80.7467 162.112   5
   0  -2  10 598.883 251.151   5
   0  -2 -10 912.386 240.614   6
   0  -2  10 793.987 258.172   1
   0  -1   1 173738. 848.060   5
   0  -1  -1 168410. 948.962   3
   0  -1   2 355557. 1850.16   2
   0  -1  -2 354811. 1694.64   3
   0  -1  -2 349510. 1365.80   4
   0  -1  -2 354289. 1739.19   1
   0  -1  -3 522272. 2648.53   1
   0  -1  -3 521744. 1883.32   4
   0  -1  -3 521443. 2462.04   3
   0  -1   3 528575. 2907.52   1
   0  -1  -4 15336.8 361.590   4
   0  -1   4 15517.2 482.402   3
   0  -1   4 15456.9 577.438   1
   0  -1   5 65073.2 1319.50   1
   0  -1   5 63951.9 1267.46   5
   0  -1  -5 64206.5 803.109   4
   0  -1   5 65835.2 1100.78   3
   0  -1   6 7287.44 491.077   1
   0  -1   6 7695.31 421.858   3
   0  -1  -6 7644.66 480.369   6
   0  -1  -6 7407.70 289.004   4
   0  -1   6 7814.27 507.806   5
   0  -1   7 29262.3 1062.76   5
   0  -1  -7 28071.3 967.381   6
   0  -1   7 28026.8 866.573   3
   0  -1   7 28850.2 1057.11   1
   0  -1   8 2689.98 366.838   1
   0  -1  -8 3019.98 353.576   6
   0  -1   8 3286.18 321.682   3
   0  -1   8 3408.21 422.739   5
   0  -1   9 25680.3 1164.83   1
   0  -1  -9 27147.3 1096.64   6
   0  -1   9 27052.9 1211.10   5
   0  -1  10 13703.6 937.531   5
   0   0  -2 20383.8 303.143   4
   0   0  -2 22311.0 409.877   2
   0   0   2 20298.4 444.411   1
   0   0   2 20838.7 381.245   3
   0   0  -3 145895. 983.688   4
   0   0   3 146186. 1457.23   1
   0   0   3 143253. 1232.39   3
   0   0  -4 44.5414 61.1790   6
   0   0   4 247.616 72.8315   3
   0   0  -4 176.388 48.6856   4
   0   0   4 55.1395 60.4522   1
   0   0   5 106574. 1641.61   1
   0   0  -5 103189. 1474.35   6
   0   0  -5 105721. 1059.66   4
   0   0   5 101853. 1367.10   3
   0   0  -6 15653.5 637.506   6
   0   0  -6 15499.8 438.625   4
   0   0   6 15198.5 691.498   1
   0   0   6 15282.1 584.186   3
   0   0   7 6420.58 414.005   3
   0   0   7 6298.84 508.637   5
   0   0   7 7258.94 529.595   1
   0   0  -7 7198.57 471.799   6
   0   0  -8 17429.4 788.832   6
   0   0   8 18449.0 927.690   5
   0   0   8 17330.5 728.762   3
   0   0   9 175.328 202.388   5
   0   0  -9 1084.37 243.172   6
   0   0  10 251.130 198.765   5
   0   1   1 166944. 807.619   4
   0   1  -2 362885. 1485.88   6
   0   1   2 363975. 1704.76   3
   0   1   2 360245. 1376.24   4
   0   1  -2 361704. 1852.34   2
   0   1   3 513114. 2443.54   3
   0   1   3 514736. 2660.41   1
   0   1   3 516078. 1863.20   4
   0   1  -3 517371. 2278.43   6
   0   1  -3 518137. 2605.16   2
   0   1   4 16753.6 564.123   1
   0   1   4 17359.8 511.125   3
   0   1  -4 17269.0 497.432   6
   0   1   5 62188.8 1079.75   3
   0   1  -5 60968.6 1057.86   6
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   2 -10  -4 8765.42 643.539   2
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   2   1  -2 96831.8 772.932   3
   2   1  -2 93975.0 1121.95   6
   2   1  -1 384765. 2379.95   6
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   2   1  -1 379413. 1948.99   3
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   2   1   0 210547. 1626.53   4
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   2   1   0 211495. 1713.35   3
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   2   1   1 127900. 1145.81   4
   2   1   1 124818. 1486.71   3
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   2   1   2 44237.9 985.498   3
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   2   1   3 17894.0 349.911   2
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   2   1   5 10758.9 614.783   3
   2   1   5 10778.0 536.974   1
   2   1   6 107971. 1866.16   1
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   2   1   9 243.564 127.528   1
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   2   2   4 42536.6 893.660   1
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   2   2   5 106437. 1942.16   3
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   2   2   6 1161.74 197.352   1
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   2   3  -3 108985. 869.150   6
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   2   3  -2 74845.7 965.459   1
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   2   3  -1 34939.8 514.096   1
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   2   3   0 43315.2 861.542   3
   2   3   0 41944.2 360.948   1
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   2   3   0 46164.6 701.460   2
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   2   3   1 41718.6 510.367   2
   2   3   1 40875.7 915.149   3
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   2   3   2 237031. 2372.79   3
   2   3   2 237706. 1213.81   1
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   2   3   3 39628.8 667.620   1
   2   3   3 38817.7 1045.03   3
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   2   3   4 1647.33 171.217   1
   2   3   4 1135.42 76.7883   4
   2   3   4 1559.84 84.1649   4
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   2   3   4 1430.10 235.070   3
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   2   3   5 107570. 1524.61   1
   2   3   5 104467. 1944.25   3
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   2   3   6 20553.8 929.695   3
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   2   3   7 23553.8 1053.80   3
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   2   3   8 31952.1 1307.42   3
   2   3   9 42.0714 162.228   3
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   2   4  -2 360674. 2582.13   3
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   2   4  -1 13219.1 487.819   3
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   2   4   0 7231.39 296.658   2
   2   4   0 6379.12 357.827   3
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   2   4   1 24838.0 751.484   3
   2   4   1 24357.6 429.854   2
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   2   4   2 57580.4 1226.04   3
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   2   4   3 79672.5 1559.07   3
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   2   4   4 14091.7 709.377   3
   2   4   4 14728.6 380.953   4
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   2   4   5 23566.5 965.507   3
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   2   4   6 19299.1 925.499   3
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   2   4   7 26300.2 1146.23   3
   2   4   8 9416.44 722.319   3
   2   4   9 14367.8 932.195   3
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  -2   5   5 126662. 2036.95   5
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  -2   5   4 37335.5 998.254   5
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   2   5  -2 140536. 1793.81   3
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   2   5  -1 34492.8 906.472   3
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   2   5   0 269531. 2532.93   3
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   2   5   1 74312.6 1378.38   3
   2   5   1 74705.4 846.187   2
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   2   5   2 16190.6 687.936   3
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   2   5   3 20875.5 836.036   3
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   2   5   4 11555.4 656.684   3
   2   5   4 12174.4 423.771   4
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   2   5   5 61268.6 1588.37   3
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   2   5   6 835.932 242.299   3
   2   5   7 13011.0 825.294   3
   2   5   8 405.499 184.062   3
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  -2   6   5 3844.03 389.282   4
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  -2   6   3 12422.4 517.316   5
  -2   6   3 11804.5 627.350   4
   2   6  -2 146078. 2012.16   3
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   2   6   0 4618.45 400.970   3
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   2   6   1 92148.7 1685.66   3
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   2   6   2 66596.5 1474.45   3
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   2   6   4 12458.3 712.312   3
   2   6   4 12888.7 502.662   4
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   2   6   5 1195.03 253.242   3
   2   6   6 3059.93 396.658   3
   2   6   7 3202.18 441.836   3
   2   6   8 3837.42 502.718   3
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   2   7  -1 93614.9 1826.45   3
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   2   7   0 6202.43 537.429   3
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   2   7   1 24919.8 965.449   3
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   2   7   2 48149.3 1356.27   3
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   2   7   3 884.274 165.841   4
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   2   7   3 1032.82 253.977   3
   2   7   4 3732.44 424.901   3
   2   7   4 4139.96 322.591   4
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   2   7   5 13620.5 821.134   3
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   2   7   6 16359.0 945.933   3
   2   7   7 23625.6 1190.94   3
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  -2   8   7 6600.48 569.501   4
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  -2   8   6 15158.3 841.983   4
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   2   8  -1 59.5532 200.696   3
   2   8   0 18871.7 928.075   3
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   2   8   1 33708.8 1256.38   3
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   2   8   2 7918.45 625.230   3
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   2   8   3 17029.1 912.655   3
   2   8   3 17121.7 722.302   4
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   2   8   4 91496.7 2156.50   3
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   2   8   5 8136.54 687.397   3
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   2   8   6 230.683 219.460   3
   2   8   7 2662.91 447.495   3
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  -2   9   2 12494.8 760.463   4
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   2   9   0 8799.99 687.578   3
  -2   9   0 9805.94 668.329   4
   2   9   1 56438.8 1721.14   3
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   2   9   2 6771.49 658.225   3
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   2   9   3 8683.79 725.815   3
   2   9   3 8267.08 547.622   4
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   2   9   4 3924.22 535.114   3
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   2   9   5 2850.64 491.478   3
   2   9   6 38764.5 1634.41   3
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  -2  10   4 9038.64 701.499   4
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  -2  10   0 492.326 198.971   4
   2  10   1 12250.9 868.943   3
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   2  10   2 29458.3 1366.51   3
   2  10   2 29267.6 1113.70   4
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   2  10   3 25612.6 1329.82   3
   2  10   3 23678.1 988.294   4
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   2  10   4 12147.4 954.193   3
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   2  10   5 2602.32 495.094   3
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  -2  11   2 11080.4 804.924   4
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   2  11   1 7883.87 629.050   4
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   2  11   2 34.2980 115.541   4
  -2  11  -2-167.662 201.991   4
   2  11   2 138.945 285.372   3
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   2  11   3 3502.38 416.938   4
   2  11   3 3832.41 582.481   3
   2  11   4 16509.8 1165.86   3
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  -2  12   4 8288.56 740.842   4
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   2  12   0 1959.67 354.247   4
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   2  12   1 1512.40 313.445   4
   2  12   2 15036.2 904.291   4
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   2  13   1 3207.97 460.713   4
   2  13   2 8097.75 709.488   4
   3 -12  -4 23278.5 1216.72   2
   3 -12  -3 1471.43 341.668   2
   3 -12  -2 1471.99 336.099   2
   3 -11  -6 6600.25 640.212   2
   3 -11  -5 18514.3 1049.11   2
   3 -11  -4 5734.80 588.592   2
   3 -11  -3 9119.00 741.648   2
   3 -11  -2 1878.96 343.969   2
   3 -11  -1 9866.53 758.472   2
   3 -11   0 924.813 265.019   2
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   3 -11   1 3229.18 460.546   2
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   3 -11   2 932.093 290.634   2
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   3 -10  -7 22964.1 1165.26   2
   3 -10  -6 17300.7 1002.95   2
   3 -10  -5 12431.1 836.184   2
   3 -10  -4 4886.86 517.108   2
   3 -10  -3 2715.17 396.396   2
   3 -10  -2 13491.8 852.507   2
   3 -10  -1 1156.56 264.778   2
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   3 -10   0 466.413 219.533   2
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   3 -10   1 27665.3 1238.23   2
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   3 -10   2 5680.29 581.271   2
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   3 -10   3 13058.4 890.798   2
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   3  -9  -7 79.4200 129.215   2
   3  -9  -6 7493.31 639.263   2
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   3  -9  -5 8871.14 683.001   2
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   3   2  -3 60673.4 772.125   3
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   3   2  -2 16700.9 482.553   3
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   3   2  -1 70759.2 1115.74   3
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   3   2   0 66331.6 1204.99   3
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   3   2   8 17450.1 1040.16   3
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   4   3   4 32664.0 1281.26   3
   4   3   5 24483.6 1171.72   3
   4   3   6 365.885 193.829   3
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   5  -3   0 42374.4 1325.27   2
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   5  -2  -3 32092.0 947.606   3
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   5  -2   2 42816.6 1222.54   2
  -5  -2  -3 7399.02 730.436   6
   5  -2   3 7457.85 665.392   3
  -5  -2  -4 11145.2 930.016   6
   5  -2   4 11934.6 870.679   3
  -5  -1   8 3993.07 547.562   5
  -5  -1   7 12353.0 886.271   5
  -5  -1   6 20977.9 1091.81   5
  -5  -1   5 29972.5 1237.93   5
  -5  -1   4 30059.8 1210.66   5
  -5  -1   3 10091.7 682.615   5
   5  -1  -3 10884.0 531.236   3
  -5  -1   2 23871.3 1022.77   5
   5  -1  -2 24158.2 863.076   3
  -5  -1   1 31058.8 1167.15   5
   5  -1  -1 29680.4 1024.50   3
   5  -1   0 8708.49 563.119   2
   5  -1   0 8041.42 572.207   3
  -5  -1  -1 53574.5 1749.91   6
   5  -1   1 56578.5 1378.04   2
   5  -1   1 52962.9 1530.39   3
  -5  -1  -2 20977.6 1152.86   6
   5  -1   2 21844.7 1045.13   3
  -5  -1  -3 12536.1 933.259   6
   5  -1   3 12401.6 840.399   3
  -5  -1  -4 2398.63 458.782   6
   5  -1   4 2312.72 396.296   3
  -5   0   8 15757.1 1036.09   5
  -5   0   7 18457.3 1064.47   5
  -5   0   6 25322.2 1194.20   5
  -5   0   5 1549.98 308.806   5
  -5   0   4 7341.11 599.584   5
  -5   0   3 34.1390 168.493   5
   5   0  -3 139.843 72.8243   3
  -5   0   2 72101.7 1746.47   5
   5   0  -2 70837.0 1442.76   3
  -5   0   1 6901.17 546.867   5
   5   0  -1 7287.13 503.774   3
   5   0   0 5.33675 100.277   2
   5   0   0 356.061 153.163   3
   5   0   1 20419.5 783.995   2
   5   0   1 18542.9 896.932   3
  -5   0  -2-27.8679 165.045   6
   5   0   2 135.721 149.485   3
  -5   0  -3 17086.2 1093.16   6
   5   0   3 16661.3 959.057   3
  -5   0  -4 31935.4 1546.24   6
   5   0   4 31961.9 1393.29   3
  -5   0  -5 40550.7 1800.93   6
  -5   1   8 4968.68 613.060   5
  -5   1   7 11903.2 860.250   5
  -5   1   6 21128.1 1081.81   5
  -5   1   5 32608.4 1263.09   5
  -5   1   4 28455.8 1150.85   5
  -5   1   3 9726.76 656.552   5
   5   1  -3 10220.0 484.569   3
  -5   1   2 26620.1 1040.72   5
   5   1  -2 23815.2 830.660   3
  -5   1   1 30005.0 1100.75   5
   5   1  -1 28851.7 989.448   3
   5   1   0 8369.39 571.567   3
   5   1   1 53702.7 1515.38   3
   5   1   2 21006.0 1008.75   3
   5   1   3 11872.9 813.379   3
  -5   1  -4 3224.44 520.799   6
   5   1   4 2157.92 373.810   3
  -5   1  -5 8597.52 849.478   6
  -5   2   8 6907.06 697.805   5
  -5   2   7 6206.28 623.743   5
  -5   2   6 10153.4 749.403   5
  -5   2   5 531.359 200.860   5
  -5   2   4 25402.4 1079.49   5
  -5   2   3 30844.5 1135.29   5
   5   2  -2 79583.4 1511.42   3
  -5   2   2 80216.1 1782.96   5
   5   2  -1 13287.2 673.875   3
  -5   2   1 13286.4 722.885   5
   5   2   0 16576.8 802.787   3
   5   2   1 16882.0 859.459   3
   5   2   2 37628.0 1357.54   3
   5   2   3 8297.94 679.959   3
   5   2   4 11262.3 825.963   3
  -5   3   8 897.789 279.933   5
  -5   3   7 7172.34 662.936   5
  -5   3   6 16115.8 922.933   5
  -5   3   5 33093.8 1258.44   5
  -5   3   4 11326.9 765.283   4
  -5   3   4 10199.6 682.114   5
  -5   3   3 49137.7 1540.95   4
  -5   3   3 48632.7 1398.42   5
  -5   3   2 9834.28 682.931   4
   5   3  -2 9434.81 533.907   3
  -5   3   2 8498.90 583.809   5
  -5   3   1 55735.4 1549.69   4
   5   3  -1 52625.2 1355.27   3
  -5   3   1 54697.8 1420.80   5
  -5   3   0 39873.6 1269.76   4
   5   3   0 39235.3 1241.89   3
  -5   3  -1 18966.7 849.378   4
   5   3   1 17799.4 891.164   3
   5   3   2 21315.5 1025.25   3
   5   3   3 9050.06 716.190   3
   5   3   4 1899.06 359.281   3
  -5   4   8 18328.4 1112.35   5
  -5   4   7 6211.21 619.528   5
  -5   4   6 342.240 174.108   5
  -5   4   5 5865.70 579.900   4
  -5   4   5 5454.73 518.877   5
  -5   4   4 17606.6 975.788   4
  -5   4   4 18284.7 885.283   5
  -5   4   3 31496.8 1257.88   4
  -5   4   3 31221.2 1110.19   5
  -5   4   2 7137.98 595.045   4
   5   4  -2 6676.19 465.463   3
  -5   4   2 6817.45 509.666   5
  -5   4   1 22588.2 1014.42   4
   5   4  -1 21618.6 878.553   3
  -5   4   0 8670.56 619.875   4
   5   4   0 8999.51 620.667   3
  -5   4  -1 3972.63 411.045   4
   5   4   1 4263.14 459.035   3
   5   4   2 6791.77 603.800   3
   5   4   3 15176.5 941.028   3
   5   4   4 26781.6 1302.96   3
  -5   5   8 7666.59 724.006   5
  -5   5   7 30996.7 1432.22   4
  -5   5   7 32160.0 1369.09   5
  -5   5   6 11599.4 863.483   4
  -5   5   6 11975.4 793.887   5
  -5   5   5 10478.6 798.630   4
  -5   5   5 10643.9 705.851   5
  -5   5   4 322.127 181.696   4
  -5   5   4 284.014 133.376   5
  -5   5   3 2300.29 375.721   4
  -5   5   3 2423.36 310.000   5
  -5   5   2 3904.43 464.242   4
   5   5  -2 3647.66 354.633   3
  -5   5   1 1183.14 255.209   4
   5   5  -1 1090.35 232.762   3
   5   5   0 10595.0 676.469   3
  -5   5   0 10612.4 710.135   4
   5   5   1 9833.76 692.501   3
  -5   5  -1 10830.9 701.061   4
   5   5   2 26659.9 1190.21   3
   5   5   3 7471.84 681.525   3
  -5   6   8 17780.6 1079.28   5
  -5   6   7 1017.47 273.209   5
  -5   6   6 7642.85 714.723   4
  -5   6   6 6440.95 582.114   5
  -5   6   5 19664.1 1111.89   4
  -5   6   4 10237.6 795.780   4
  -5   6   3 28710.2 1294.48   4
  -5   6   2 915.034 250.296   4
   5   6  -2 1070.29 221.495   3
   5   6  -1 26944.2 1061.36   3
  -5   6   1 27958.4 1220.27   4
   5   6   0 11136.6 717.828   3
  -5   6   0 11407.7 767.758   4
  -5   6  -1 2415.40 366.104   4
   5   6   1 1878.99 329.084   3
   5   6   2 446.571 182.450   3
   5   6   3 14197.6 938.361   3
  -5   7   5 11133.9 868.839   4
  -5   7   4 14204.1 960.639   4
  -5   7   3 9922.49 791.340   4
  -5   7   2 10075.9 779.834   4
   5   7  -1 10084.0 694.943   3
  -5   7   1 11227.4 808.554   4
   5   7   0 13206.7 817.088   3
  -5   7   0 14831.4 912.241   4
   5   7   1 20052.9 1048.37   3
  -5   7  -1 21401.0 1072.70   4
   5   7   2 2929.00 426.117   3
  -5   8   4 841.043 268.446   4
  -5   8   3 27969.8 1361.61   4
  -5   8   2 47247.3 1739.08   4
   5   8  -1 19504.2 1030.25   3
  -5   8   1 22427.5 1180.03   4
  -5   8   0 263.221 128.312   4
   5   8   0 133.334 154.578   3
   5   8   1 8464.49 724.922   3
  -5   8  -1 8668.46 720.681   4
  -5   9   2 387.568 194.197   4
  -5   9   1 589.808 236.814   4
   5   9  -1 709.718 313.575   3
   5   9   0 18269.6 1094.48   3
  -5   9   0 19630.2 1142.96   4
  -5   9  -1 14169.4 960.083   4
   6  -6  -2 17950.4 1077.97   2
   6  -6  -1 602.604 230.405   2
  -6  -6   0 1990.38 389.263   6
   6  -6   0 2351.07 404.963   2
   6  -6   1 17919.3 1045.72   2
   6  -5  -4 15808.6 1009.55   2
  -6  -5   4 15276.0 1033.22   5
   6  -5  -3 27584.2 1311.04   2
  -6  -5   3 26631.4 1340.87   5
   6  -5  -2 25167.5 1236.36   2
   6  -5  -1 23604.6 1191.15   2
  -6  -5   0 2110.28 405.945   6
   6  -5   0 1522.56 308.760   2
  -6  -5  -1 8685.50 823.984   6
   6  -5   1 9229.55 735.981   2
  -6  -4   5 15023.2 1017.59   5
   6  -4  -4 24980.5 1234.54   2
  -6  -4   4 27681.8 1353.03   5
   6  -4  -3 416.083 204.899   2
  -6  -4   3 558.355 250.452   5
   6  -4  -2 28724.1 1284.14   2
   6  -4  -1 2926.17 422.943   2
  -6  -4   0 8165.93 764.731   6
   6  -4   0 8244.08 679.079   3
   6  -4   0 7350.28 644.524   2
  -6  -4  -1 22264.3 1293.52   6
   6  -4   1 21186.1 1137.88   3
   6  -4   1 22373.2 1083.81   2
  -6  -3   6 4347.71 565.702   5
  -6  -3   5-62.7186 203.033   5
  -6  -3   4 6393.44 652.065   5
   6  -3  -3 7195.08 636.911   2
  -6  -3   3 6484.94 648.971   5
   6  -3  -2 10049.6 739.637   2
   6  -3  -2 11388.6 702.635   3
   6  -3  -1 3398.32 424.182   2
   6  -3  -1 3280.62 406.366   3
   6  -3   0 20382.4 1017.89   2
   6  -3   0 18561.5 991.727   3
  -6  -3  -1 18032.5 1163.93   6
   6  -3   1 17363.8 1005.95   3
   6  -3   2 3719.29 496.984   3
  -6  -2   6 4745.47 588.908   5
  -6  -2   5 20793.0 1162.89   5
  -6  -2   4 11918.7 860.771   5
  -6  -2   3 17589.1 1021.96   5
   6  -2  -2 1496.96 304.500   2
   6  -2  -1 381.804 179.317   2
   6  -2  -1 436.474 163.452   3
   6  -2   0 2400.66 358.068   3
   6  -2   0 3184.60 391.396   2
   6  -2   1 2801.06 414.386   3
  -6  -2  -2 23668.0 1374.21   6
   6  -2   2 22784.7 1187.19   3
  -6  -1   6 15258.6 1033.43   5
  -6  -1   5 4902.67 566.772   5
  -6  -1   4 1024.19 296.318   5
  -6  -1   3 14865.5 922.412   5
  -6  -1   2 15614.3 936.656   5
   6  -1  -1 26626.9 1114.12   2
   6  -1  -1 27609.0 1103.89   3
   6  -1   0 31558.9 1248.98   3
   6  -1   1 1545.80 317.786   3
   6  -1   2 1829.92 354.793   3
  -6   0   7 3424.26 520.668   5
  -6   0   6 3562.22 507.335   5
  -6   0   5 15066.8 966.288   5
  -6   0   4 23323.1 1159.03   5
  -6   0   3 79712.4 2095.84   5
  -6   0   2 915.677 254.468   5
   6   0  -1 4787.42 476.055   2
   6   0  -1 4224.92 433.144   3
   6   0   0 32090.5 1245.84   3
   6   0   1 2680.23 403.288   3
   6   0   2 23255.6 1164.28   3
  -6   1   7 11500.4 900.107   5
  -6   1   6 15907.5 1018.98   5
  -6   1   5 4841.85 561.009   5
  -6   1   4 1587.27 312.345   5
  -6   1   3 15406.6 917.872   5
  -6   1   2 17123.2 949.787   5
   6   1  -1 27809.1 1089.51   3
   6   1   0 33866.2 1280.16   3
   6   1   1 2165.49 347.958   3
   6   1   2 1744.23 345.307   3
  -6   2   7 4815.35 586.429   5
  -6   2   6 4627.07 562.431   5
  -6   2   5 20063.8 1088.82   5
  -6   2   4 12609.0 835.912   5
  -6   2   3 17023.0 952.188   5
  -6   2   2 1664.21 307.891   5
   6   2  -1 351.435 131.671   3
   6   2   0 2253.30 339.303   3
   6   2   1 2814.87 404.255   3
   6   2   2 22558.4 1166.09   3
  -6   3   7 18030.7 1114.72   5
  -6   3   6 4848.89 565.745   5
  -6   3   5-44.8494 156.208   5
  -6   3   4 6879.50 616.949   5
  -6   3   3 6501.69 583.289   5
  -6   3   2 10414.2 720.043   5
   6   3  -1 3683.05 411.640   3
   6   3   0 19016.8 972.467   3
   6   3   1 16578.5 953.561   3
   6   3   2 3963.21 513.273   3
  -6   4   7 3788.03 514.751   5
  -6   4   6 12346.5 869.474   5
  -6   4   5 16116.9 956.910   5
  -6   4   4 28114.3 1199.78   5
  -6   4   3 40.0729 145.551   5
  -6   4   2 28150.8 1277.55   4
  -6   4   1 2669.24 405.442   4
   6   4  -1 2395.86 342.437   3
   6   4   0 7928.59 637.623   3
   6   4   1 20677.2 1086.37   3
  -6   5   4 14966.9 1006.22   4
  -6   5   3 28912.6 1363.58   4
  -6   5   2 25687.5 1260.68   4
  -6   5   1 23693.1 1179.55   4
  -6   5   0 1832.02 340.495   4
   6   5   0 1985.34 337.614   3
   6   5   1 9316.90 738.861   3
  -6   6   3 12519.7 932.322   4
  -6   6   2 17847.8 1075.88   4
  -6   6   1 598.187 227.939   4
  -6   6   0 2614.50 409.846   4
   6   6   0 1630.27 318.722   3
  -6   7   1 24739.7 1279.72   4
   7  -1  -3 9653.12 764.170   2
  -7   1   3 10730.5 850.705   5
  -7   2   3 5747.38 609.730   5
;
_shelx_hkl_checksum              3264
_shelx_res_file
;
    shelx.res created by SHELXL-2014/7
TITL logan_aspar_cl in P 21
CELL  0.71073   5.0922  10.1450   8.1950   90.000  103.834   90.000
ZERR     2.00   0.0001   0.0002   0.0002    0.000    0.002    0.000
LATT  -1
SYMM  - X, 1/2 + Y, - Z
SFAC  CL   O    N    C    H
UNIT  2 8 4 8 22
MERG   2
OMIT    -3.00 180.00
dfix .88 .01 o1w h1w o1w h2w o2 h1h
dfix .90 .01 n1 h1n n1 h2n n1 h3n n2 h4n n2 h5n
EQIV $1 -x+2, y-1/2, -z+2
HTAB O1W Cl1_$1
EQIV $2 -x+1, y-1/2, -z+2
HTAB O1W Cl1_$2
HTAB N1 Cl1
EQIV $3 x+1, y, z
HTAB N1 Cl1_$3
HTAB N1 O3
HTAB N1 O1W
EQIV $4 x-1, y, z
EQIV $5 -x+2, y-1/2, -z+1
HTAB O2 O3_$5
EQIV $6 x, y, z-1
HTAB N2 Cl1_$6
EQIV $7 -x+2, y+1/2, -z+1
HTAB N2 O1_$7
EQIV $8 x-1, y, z-1
HTAB N2 O1W_$8
FMAP   2
PLAN   25
ACTA    54.00
BOND   $H
CONF
L.S.   8
TEMP  -150.00
WGHT    0.033100    0.028900
EXTI    0.028977
FVAR      16.07459
CL1   1    0.365706    0.900753    0.924005    11.00000    0.01624    0.02409 =
         0.02093   -0.00539    0.00325    0.00077
O1    2    1.114545    0.512571    0.772583    11.00000    0.01824    0.03462 =
         0.02236   -0.00588    0.00075    0.00964
O2    2    0.812985    0.489315    0.526728    11.00000    0.02110    0.02812 =
         0.02042   -0.00794    0.00200    0.00671
O3    2    0.861718    0.834940    0.568115    11.00000    0.02225    0.03590 =
         0.01989    0.00783    0.00003   -0.01278
O1W   2    1.161074    0.587023    1.160730    11.00000    0.02522    0.01996 =
         0.02697   -0.00028    0.00511   -0.00193
AFIX   2
H1W   5    1.274675    0.528292    1.141978    11.00000   -1.20000
H2W   5    1.033844    0.532469    1.169613    11.00000   -1.20000
AFIX   0
N1    3    0.828814    0.710040    0.868463    11.00000    0.01496    0.01816 =
         0.01557   -0.00195    0.00404    0.00082
AFIX   2
H1N   5    0.699445    0.757878    0.902158    11.00000   -1.20000
H2N   5    0.935629    0.763762    0.827321    11.00000   -1.20000
H3N   5    0.926565    0.664359    0.956601    11.00000   -1.20000
AFIX   0
N2    3    0.562524    0.784733    0.324686    11.00000    0.02650    0.02166 =
         0.01633    0.00113    0.00341   -0.00293
C1    4    0.896896    0.535069    0.679166    11.00000    0.01493    0.01488 =
         0.01678    0.00140    0.00517   -0.00144
C2    4    0.686438    0.619771    0.731811    11.00000    0.01233    0.01493 =
         0.01517   -0.00074    0.00388   -0.00059
AFIX  13
H1    5    0.570255    0.559748    0.781294    11.00000   -1.20000
AFIX   0
C3    4    0.500859    0.692789    0.585939    11.00000    0.01287    0.01859 =
         0.01660    0.00232    0.00263    0.00038
AFIX  23
H2    5    0.389987    0.627790    0.509099    11.00000   -1.20000
H3    5    0.376473    0.749941    0.630354    11.00000   -1.20000
AFIX   0
C4    4    0.654750    0.775871    0.488772    11.00000    0.01675    0.01629 =
         0.01829    0.00233    0.00457    0.00230
H1H   5    0.936100    0.437254    0.502996    11.00000    0.06710
H4N   5    0.642841    0.839949    0.266137    11.00000    0.01867
H5N   5    0.423432    0.736257    0.273317    11.00000    0.02312
HKLF 4
REM  logan_aspar_cl in P 21
REM R1 =  0.0216 for    2032 Fo > 4sig(Fo)  and  0.0225 for all    2079 data
REM    128 parameters refined using      9 restraints
END
WGHT      0.0328      0.0307
REM Highest difference peak  0.262,  deepest hole -0.201,  1-sigma level  0.039
Q1    1   0.7898  0.5852  0.7052  11.00000  0.05    0.26
Q2    1   0.5703  0.7357  0.5402  11.00000  0.05    0.21
Q3    1   0.6072  0.6623  0.6511  11.00000  0.05    0.21
Q4    1   0.1877  0.9110  0.9411  11.00000  0.05    0.15
Q5    1   0.5392  0.9019  0.9098  11.00000  0.05    0.15
Q6    1   0.9652  0.4812  0.7581  11.00000  0.05    0.15
Q7    1   1.0994  0.4005  0.5026  11.00000  0.05    0.14
Q8    1   0.8212  0.8234  0.6685  11.00000  0.05    0.13
Q9    1   0.8166  0.7720  0.5115  11.00000  0.05    0.12
Q10   1   0.5038  0.8374  0.9563  11.00000  0.05    0.12
Q11   1   1.2210  0.4519  1.3157  11.00000  0.05    0.12
Q12   1   0.1814  0.7160  0.2933  11.00000  0.05    0.12
Q13   1   0.8598  0.9054  0.7101  11.00000  0.05    0.12
Q14   1   1.0696  0.4679  0.8408  11.00000  0.05    0.11
Q15   1   1.1675  0.5468  0.8319  11.00000  0.05    0.11
Q16   1   0.3928  0.8894  1.0551  11.00000  0.05    0.11
Q17   1   0.7240  0.8354  0.5647  11.00000  0.05    0.11
Q18   1   0.6538  0.7445  0.3849  11.00000  0.05    0.11
Q19   1   0.0794  0.6046  0.4980  11.00000  0.05    0.11
Q20   1   1.1498  0.5437  1.2294  11.00000  0.05    0.11
Q21   1   1.1966  0.4713  0.7528  11.00000  0.05    0.11
Q22   1   0.7967  0.3418  0.5850  11.00000  0.05    0.11
Q23   1   0.7681  0.6590  0.7827  11.00000  0.05    0.11
Q24   1   0.8851  0.7549  0.3568  11.00000  0.05    0.11
Q25   1   0.3927  0.8214  0.8699  11.00000  0.05    0.11
;
_shelx_res_checksum              58980
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
Cl Cl1 0.36571(8) 0.90075(4) 0.92401(5) 0.02062(13) Uani d 1
O O1 1.1145(3) 0.51257(16) 0.77258(18) 0.0258(3) Uani d 1
O O2 0.8130(3) 0.48931(15) 0.52673(18) 0.0237(3) Uani d 1
O O3 0.8617(3) 0.83494(16) 0.56812(17) 0.0269(3) Uani d 1
O O1W 1.1611(3) 0.58702(15) 1.1607(2) 0.0242(3) Uani d 1
H H1W 1.275(4) 0.528(2) 1.142(3) 0.029 Uiso d 1
H H2W 1.034(4) 0.532(2) 1.170(3) 0.029 Uiso d 1
N N1 0.8288(3) 0.71004(16) 0.8685(2) 0.0162(3) Uani d 1
H H1N 0.699(4) 0.758(2) 0.902(3) 0.019 Uiso d 1
H H2N 0.936(4) 0.764(2) 0.827(3) 0.019 Uiso d 1
H H3N 0.927(4) 0.664(2) 0.957(2) 0.019 Uiso d 1
N N2 0.5625(4) 0.78473(17) 0.3247(2) 0.0218(4) Uani d 1
C C1 0.8969(4) 0.53507(18) 0.6792(2) 0.0153(3) Uani d 1
C C2 0.6864(4) 0.61977(17) 0.7318(2) 0.0140(3) Uani d 1
H H1 0.5703 0.5597 0.7813 0.017 Uiso calc 1
C C3 0.5009(4) 0.69279(18) 0.5859(2) 0.0162(3) Uani d 1
H H2 0.3900 0.6278 0.5091 0.019 Uiso calc 1
H H3 0.3765 0.7499 0.6304 0.019 Uiso calc 1
C C4 0.6548(4) 0.77587(19) 0.4888(2) 0.0170(4) Uani d 1
H H1H 0.936(6) 0.437(3) 0.503(5) 0.067(11) Uiso d 1
H H4N 0.643(4) 0.8399(19) 0.266(3) 0.019(6) Uiso d 1
H H5N 0.423(4) 0.736(2) 0.273(3) 0.023(6) Uiso d 1
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
Cl1 0.01624(19) 0.0241(2) 0.0209(2) 0.00077(17) 0.00325(14) -0.00539(18)
O1 0.0182(7) 0.0346(8) 0.0224(7) 0.0096(6) 0.0008(5) -0.0059(6)
O2 0.0211(7) 0.0281(8) 0.0204(7) 0.0067(6) 0.0020(5) -0.0079(6)
O3 0.0222(7) 0.0359(8) 0.0199(7) -0.0128(6) 0.0000(6) 0.0078(6)
O1W 0.0252(8) 0.0200(7) 0.0270(8) -0.0019(6) 0.0051(6) -0.0003(6)
N1 0.0150(8) 0.0182(8) 0.0156(8) 0.0008(6) 0.0040(6) -0.0019(6)
N2 0.0265(9) 0.0217(8) 0.0163(7) -0.0029(7) 0.0034(7) 0.0011(6)
C1 0.0149(8) 0.0149(8) 0.0168(8) -0.0014(6) 0.0052(6) 0.0014(6)
C2 0.0123(8) 0.0149(8) 0.0152(8) -0.0006(6) 0.0039(6) -0.0007(6)
C3 0.0129(8) 0.0186(8) 0.0166(8) 0.0004(7) 0.0026(6) 0.0023(7)
C4 0.0168(8) 0.0163(8) 0.0183(8) 0.0023(6) 0.0046(7) 0.0023(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 O2 H1H 110(3)
H1W O1W H2W 97(3)
C2 N1 H1N 107.3(15)
C2 N1 H2N 108.8(17)
H1N N1 H2N 110(2)
C2 N1 H3N 111.2(16)
H1N N1 H3N 109(2)
H2N N1 H3N 110(2)
C4 N2 H4N 119.5(15)
C4 N2 H5N 119.9(17)
H4N N2 H5N 121(2)
O1 C1 O2 125.44(17)
O1 C1 C2 122.06(16)
O2 C1 C2 112.48(15)
N1 C2 C1 108.17(14)
N1 C2 C3 112.85(15)
C1 C2 C3 113.57(15)
N1 C2 H1 107.3
C1 C2 H1 107.3
C3 C2 H1 107.3
C4 C3 C2 112.56(15)
C4 C3 H2 109.1
C2 C3 H2 109.1
C4 C3 H3 109.1
C2 C3 H3 109.1
H2 C3 H3 107.8
O3 C4 N2 123.25(18)
O3 C4 C3 118.34(16)
N2 C4 C3 118.40(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.209(2)
O2 C1 1.305(2)
O2 H1H 0.876(13)
O3 C4 1.251(2)
O1W H1W 0.869(13)
O1W H2W 0.868(13)
N1 C2 1.493(2)
N1 H1N 0.913(13)
N1 H2N 0.891(13)
N1 H3N 0.901(12)
N2 C4 1.317(2)
N2 H4N 0.897(12)
N2 H5N 0.882(13)
C1 C2 1.515(2)
C2 C3 1.527(2)
C2 H1 1.0000
C3 C4 1.502(3)
C3 H2 0.9900
C3 H3 0.9900
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H1H O3 2_746 0.876(13) 1.662(15) 2.533(2) 172(4)
N1 H1N Cl1 . 0.913(13) 2.273(14) 3.1663(17) 166(2)
N1 H2N Cl1 1_655 0.891(13) 2.555(18) 3.2909(17) 140(2)
N1 H2N O3 . 0.891(13) 2.19(2) 2.809(2) 126(2)
N1 H3N O1W . 0.901(12) 1.971(13) 2.867(2) 172(2)
N2 H4N Cl1 1_554 0.897(12) 2.89(2) 3.4056(17) 118.2(17)
N2 H4N O1 2_756 0.897(12) 2.209(15) 3.051(2) 156(2)
N2 H5N O1W 1_454 0.882(13) 2.083(14) 2.949(2) 167(2)
O1W H1W Cl1 2_747 0.869(13) 2.407(14) 3.2650(18) 169(2)
O1W H2W Cl1 2_647 0.868(13) 2.402(16) 3.2184(17) 157(2)
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
O1 C1 C2 N1 24.6(2)
O2 C1 C2 N1 -156.61(16)
O1 C1 C2 C3 150.72(17)
O2 C1 C2 C3 -30.5(2)
N1 C2 C3 C4 68.1(2)
C1 C2 C3 C4 -55.4(2)
C2 C3 C4 O3 -37.7(2)
C2 C3 C4 N2 143.49(18)

_cod_database_fobs_code 2242680