#------------------------------------------------------------------------------
#$Date: 2024-07-11 04:51:18 +0300 (Thu, 11 Jul 2024) $
#$Revision: 293368 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312551.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_2312551
loop_
_publ_author_name
'Asmaey, Mostafa A.'
'Kalofolias, Dimitris A.'
'Charavgi, Maria Despoina'
'Abdel-Rahim, Ismail R'
'Chrysina, Evangelia D.'
'Abatis, Dennis'
_publ_section_title
;
 Crystal structure of the cytotoxic macrocyclic trichothecene Isororidin
 A.
;
_journal_coeditor_code           UX3006
_journal_issue                   8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624006144
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_compound_source        'Myrothesium verrucaria'
_chemical_formula_moiety         'C29 H40 O9'
_chemical_formula_sum            'C29 H40 O9'
_chemical_formula_weight         532.61
_chemical_name_systematic        'Isororidin A'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.302(3)
_cell_length_b                   15.412(6)
_cell_length_c                   20.191(8)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7090
_cell_measurement_theta_min      4.3340
_cell_volume                     2894.6(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT         (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6984
_diffrn_reflns_theta_full        67.70
_diffrn_reflns_theta_max         72.857
_diffrn_reflns_theta_min         3.608
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.465
_exptl_crystal_size_min          0.243
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.338
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.4(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0856
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2506
_refine_ls_wR_factor_ref         0.2653
_reflns_number_gt                4285
_reflns_number_total             5037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ux3006.cif
_cod_data_source_block           II
_cod_database_code               2312551
_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   0  -2 152348. 738.635   1
   0   0  -3 90.7505 28.7718   1
   0   0  -4 7153.31 222.826   1
   0   0  -5 322.420 58.1898   1
   0   0  -6 26137.6 527.815   1
   0   0  -7 4.50583 26.9077   1
   0   0  -8 198074. 1692.62   1
   0   0  -9 83.3222 54.3999   1
   0   0 -10 161803. 1851.17   1
   0   0 -11 90.1762 53.2966   1
   0   0 -12 728.114 138.511   1
   0   0 -13 7.86247 53.3244   1
   0   0 -14 33875.8 1118.50   1
   0   0 -15 86.0332 115.393   4
   0   0 -16 11600.7 986.183   4
   0   0 -17 200.063 187.471   4
   0   0 -18 631.943 243.799   4
   0   0 -19 158.485 170.060   4
   0   0 -20 61.8026 121.367   4
   0   0 -21-102.990 108.642   4
   0   0 -22 2393.80 334.787   4
   0   0  23 39.6761 54.9239   7
   0   0 -23 65.1417 52.7955   4
   0   0  24 85.8994 49.2634   7
   0  -1   0 25.6794 27.7211   1
   0  -1  -1 142850. 766.050   1
   0  -1  -2 67245.1 547.927   1
   0  -1  -3 602.207 59.4244   1
   0  -1  -4 220933. 1243.78   1
   0  -1  -5 106832. 961.682   1
   0  -1  -6 70158.1 863.677   1
   0   1  -6 67510.0 955.883   1
   0   1  -7 53015.9 911.646   1
   0  -1  -7 51105.3 811.368   1
   0   1  -8 1786.04 174.408   1
   0  -1  -8 1823.04 165.787   1
   0  -1  -9 8958.73 401.210   1
   0   1  -9 8924.48 409.785   1
   0   1 -10 10721.1 470.633   1
   0  -1 -10 11570.5 507.368   1
   0  -1 -11 153872. 1936.26   1
   0   1 -11 151627. 1899.74   1
   0  -1 -12 9198.54 527.113   1
   0   1 -12 8827.46 499.972   1
   0  -1 -13 251.909 103.467   1
   0   1 -13 227.620 94.8247   1
   0   1 -14 3717.23 361.548   1
   0  -1 -14 3619.72 359.856   1
   0  -1 -15 7248.10 790.023   4
   0   1 -15 7796.18 762.494   4
   0  -1 -16 3655.27 571.128   4
   0   1 -16 4262.53 580.951   4
   0  -1 -17 1183.38 343.939   4
   0   1 -17 1352.87 330.320   4
   0   1 -18 1998.40 398.894   4
   0  -1 -18 1625.58 391.081   4
   0  -1 -19-2.17693 126.541   4
   0   1 -19-5.91740 112.980   4
   0  -1 -20 2019.54 420.153   4
   0   1 -20 2218.03 377.240   4
   0  -1 -21 422.041 198.149   4
   0   1 -21 497.236 163.351   4
   0  -1 -22 900.810 237.301   4
   0   1 -22 731.957 164.664   4
   0  -1  23 9.94212 47.3866   7
   0  -1 -23-56.6216 60.4489   4
   0   1  24 118.722 56.2657   7
   0  -2   0 14915.6 686.582   1
   0  -2  -1 36848.4 674.342   1
   0  -2  -2 25873.4 468.129   1
   0  -2  -3 145431. 1110.08   1
   0  -2  -4 8928.06 284.494   1
   0  -2  -5 45594.5 698.835   1
   0  -2  -6 5744.64 268.835   1
   0  -2  -7 36980.4 737.319   1
   0  -2  -8 17802.4 549.775   1
   0   2  -9 43642.1 1000.74   1
   0  -2  -9 43269.7 922.869   1
   0   2 -10 936.622 154.375   1
   0  -2 -10 964.068 151.341   1
   0  -2 -11 32222.0 913.308   1
   0   2 -11 33096.8 934.674   1
   0   2 -12 153.563 74.7453   1
   0  -2 -12 145.236 67.8674   1
   0   2 -13 16827.9 759.922   1
   0  -2 -13 14210.6 690.257   1
   0   2 -14 22166.9 894.959   1
   0  -2 -14 20367.8 888.610   1
   0  -2 -15 6609.54 773.857   4
   0   2 -15 7930.79 753.950   4
   0   2 -16 3401.48 515.679   4
   0  -2 -16 2897.79 537.443   4
   0  -2 -17 7668.27 870.768   4
   0   2 -17 9588.57 838.702   4
   0  -2 -18 67.7273 125.112   4
   0   2 -18 79.9404 128.323   4
   0   2 -19 3579.09 474.814   4
   0  -2 -19 2595.87 510.529   4
   0   2 -20 822.181 202.151   4
   0  -2 -20 647.364 253.745   4
   0   2 -21 120.308 76.5316   4
   0  -2 -21 20.1259 124.125   4
   0  -2  22 3587.24 266.238   7
   0  -2 -22 3032.76 455.746   4
   0  -2  23 297.615 76.7732   7
   0  -2 -23 247.896 119.617   4
   0   2  24 13.8865 39.6155   7
   0  -2 -24 19.3654 42.1730   4
   0  -3   0 13.6508 116.727   1
   0  -3  -1 75384.6 1334.24   1
   0  -3   1 44416.4 1952.89   1
   0  -3  -2 184732. 1782.76   1
   0  -3  -3 338453. 2162.21   1
   0  -3  -4 1024.69 121.711   1
   0  -3  -5 667.978 106.001   1
   0  -3  -6 620.319 103.032   1
   0  -3  -7 5127.53 297.895   1
   0  -3  -8 60296.1 1071.01   1
   0  -3  -9 6717.48 381.296   1
   0  -3 -10 351.977 99.5958   1
   0   3 -10 329.603 106.272   1
   0  -3 -11 10315.1 550.988   1
   0   3 -11 10873.7 576.830   1
   0   3 -12 1821.79 244.380   1
   0  -3 -12 1448.69 224.223   1
   0   3 -13 3042.01 324.856   1
   0  -3 -13 3003.92 346.603   1
   0  -3 -14 29891.1 1146.38   1
   0   3 -14 31193.6 1067.14   1
   0   3 -15-82.1919 115.997   4
   0  -3 -15-136.163 110.631   1
   0  -3 -15 121.243 161.562   4
   0  -3 -16 767.357 296.476   4
   0   3 -16 786.263 225.850   4
   0  -3 -17 1645.12 435.246   4
   0   3 -17 2265.60 361.403   4
   0  -3 -18 1623.21 430.669   4
   0   3 -18 2475.81 368.965   4
   0   3 -19 81.8246 85.6471   4
   0  -3 -19-50.6648 163.552   4
   0  -3  20 510.890 117.870   7
   0  -3 -20 319.108 199.453   4
   0  -3 -21 427.689 224.406   4
   0  -3  21 521.391 115.571   7
   0  -3 -22 243.639 167.171   4
   0  -3  22 255.181 81.8734   7
   0  -3 -23 1651.64 298.631   4
   0  -3  23 1707.33 151.439   7
   0  -3 -24 148.777 81.2825   4
   0  -4   0 10719.6 967.832   1
   0  -4   1 16149.7 1328.93   1
   0  -4  -1 29826.6 1155.10   1
   0  -4  -2 96367.4 1674.06   1
   0  -4  -3 40.4270 55.6740   1
   0  -4  -4 880.040 145.201   1
   0  -4  -5 11800.5 483.214   1
   0  -4  -6 56277.1 1054.91   1
   0  -4  -7 7274.36 398.484   1
   0  -4  -8 21427.5 712.278   1
   0  -4  -9 22846.3 771.906   1
   0  -4 -10 11285.2 582.386   1
   0  -4 -11 3291.31 334.751   1
   0   4 -11 3452.70 353.192   1
   0  -4 -12 7871.13 550.278   1
   0   4 -12 8903.22 592.217   1
   0  -4 -13 12285.5 726.774   1
   0   4 -13 13661.8 727.195   1
   0   4 -14 1153.54 211.227   1
   0  -4 -14 1209.15 237.744   1
   0  -4 -15 1815.30 457.863   4
   0  -4 -15 3959.02 468.540   1
   0  -4 -16 2594.87 543.828   4
   0  -4 -17 975.192 345.216   4
   0  -4  18 78.1515 77.7543   7
   0  -4 -18-286.393 237.015   4
   0  -4  19 1474.36 197.246   7
   0  -4 -19 778.689 315.116   4
   0  -4  20-12.8835 55.3955   7
   0  -4 -20-93.7435 185.951   4
   0  -4  21 307.346 92.4500   7
   0  -4 -21 279.313 198.120   4
   0  -4  22 49.3453 40.5078   7
   0  -4 -22 69.2366 133.458   4
   0  -4 -23 44.5011 107.055   4
   0  -4 -24 1790.50 237.027   4
   0  -5   0-32.1506 200.942   1
   0  -5   1 6003.62 900.871   1
   0  -5  -1 12162.6 956.529   1
   0  -5  -2 55551.4 1647.96   1
   0  -5  -3 49116.8 1346.67   1
   0  -5  -4 25802.6 903.920   1
   0  -5  -5 9196.08 529.762   1
   0  -5  -6 114.337 75.2459   1
   0  -5  -7 4652.12 388.541   1
   0  -5  -8 3995.21 355.774   1
   0  -5  -9 16408.5 750.558   1
   0  -5 -10 37.9067 59.6705   1
   0  -5 -11 4783.62 450.594   1
   0   5 -12 36262.2 1238.79   1
   0  -5 -12 32587.2 1254.92   1
   0  -5 -13 2103.71 348.265   1
   0   5 -13 2456.10 328.336   1
   0  -5 -14 11578.7 857.676   1
   0  -5  15 358.309 111.846   7
   0  -5 -16 775.629 320.520   4
   0  -5  16 1821.94 223.680   7
   0  -5  17 2162.89 237.155   7
   0  -5 -17 1246.41 403.433   4
   0  -5  18 2145.01 235.423   7
   0  -5 -18 1199.44 407.884   4
   0  -5 -19 404.721 259.026   4
   0  -5  19 584.890 128.935   7
   0  -5  20 192.509 77.1929   7
   0  -5 -20 10.3829 151.605   4
   0  -5  21 1288.55 152.782   7
   0  -5 -21 979.266 312.395   4
   0  -5  22 18.7767 37.1074   7
   0  -5 -22 39.1846 118.174   4
   0  -5 -23 115.732 102.505   4
   0  -6   0 1737.44 514.210   1
   0  -6  -1 31065.7 1914.01   1
   0  -6  -2 6363.38 716.341   1
   0  -6  -3 11808.2 848.869   1
   0  -6  -4 24507.2 1090.22   1
   0  -6  -5 14252.1 798.099   1
   0  -6  -6-20.8031 71.4557   1
   0  -6  -7 716.272 182.083   1
   0  -6  -8 12060.3 735.108   1
   0  -6  -9 5.42993 68.0416   1
   0  -6 -10 3579.73 432.939   1
   0  -6 -11 1221.24 267.622   1
   0  -6 -12-17.3032 88.9680   1
   0  -6  12 232.230 85.4229   7
   0  -6  13 1289.43 176.865   7
   0  -6 -13 1039.35 267.739   1
   0   6 -13 1203.44 250.472   1
   0  -6  14 4886.81 351.347   7
   0  -6 -14 4012.93 553.253   1
   0  -6  15 521.195 124.033   7
   0  -6 -16 9691.79 1097.78   4
   0  -6  16 20894.4 719.904   7
   0  -6 -17 14493.0 1330.81   4
   0  -6  17 28930.8 842.296   7
   0  -6 -18 210.969 230.116   4
   0  -6  18 338.645 105.273   7
   0  -6 -19 286.607 225.457   4
   0  -6  19 562.130 116.788   7
   0  -6 -20 1689.32 431.086   4
   0  -6  20 2425.86 213.632   7
   0  -6 -21 1379.23 363.622   4
   0  -6  21 1912.67 174.355   7
   0  -6 -22-20.6323 108.566   4
   0  -6 -23 1227.99 260.938   4
   0  -7   0-178.232 259.771   1
   0  -7  -1 33772.2 2229.16   1
   0  -7  -2 8272.36 1052.51   1
   0  -7  -3 73082.3 2701.35   1
   0  -7  -4 16302.5 1109.30   1
   0  -7  -5 12109.9 892.224   1
   0  -7  -6 725.344 222.573   1
   0  -7  -7 2788.61 415.760   1
   0  -7  -8 2883.44 421.197   1
   0  -7  -9 6264.25 630.583   1
   0  -7 -10 19988.8 1163.88   1
   0  -7 -11 78.0262 132.230   1
   0  -7  11-2.03819 54.2294   7
   0  -7 -12 1041.93 291.062   1
   0  -7  12 1404.60 186.797   7
   0  -7 -13 3541.90 558.829   1
   0  -7  13 4832.93 345.779   7
   0   7 -13 4746.99 501.003   1
   0  -7  14 1262.82 181.030   7
   0  -7 -14 975.008 304.578   1
   0  -7  15 5489.46 366.379   7
   0  -7  16 1918.36 218.726   7
   0  -7  17 835.995 143.842   7
   0  -7 -17 504.884 298.143   4
   0  -7 -18 409.614 272.837   4
   0  -7  18 677.294 127.045   7
   0  -7 -19-86.0022 213.586   4
   0  -7  19 69.2038 63.0107   7
   0  -7  20 240.466 76.7710   7
   0  -7 -20 196.141 174.753   4
   0  -7 -21 204.256 175.572   4
   0  -7 -22 127.768 125.999   4
   0  -7 -23 507.531 152.890   4
   0  -8  -1 1283.21 528.243   1
   0  -8   1 471.963 375.821   1
   0  -8  -2 2115.19 596.828   1
   0  -8  -3-115.802 199.154   1
   0  -8  -4 3717.18 678.008   1
   0  -8  -5 3502.33 613.126   1
   0  -8  -6 363.391 208.598   1
   0  -8  -7-18.0601 97.8916   1
   0  -8  -8 2674.91 473.094   1
   0  -8  -9 8197.97 836.172   1
   0   8  10 41.4731 24.8586   5
   0  -8 -10 121.096 124.377   1
   0  -8  10 133.302 80.4360   7
   0  -8 -11 2263.86 458.937   1
   0  -8  11 3476.62 292.893   7
   0  -8 -12 1118.51 345.533   1
   0  -8  12 1757.43 211.302   7
   0  -8 -13 139.967 151.054   1
   0  -8  13-15.6279 60.7398   7
   0  -8 -14 10682.8 1192.75   1
   0  -8  14 14834.1 605.634   7
   0  -8  15 4216.30 320.566   7
   0  -8  16 3228.35 276.820   7
   0  -8  17 1883.46 210.259   7
   0  -8 -17 1136.20 403.589   4
   0  -8 -18 1108.27 391.736   4
   0  -8  18 2290.61 221.999   7
   0  -8  19 1556.98 170.459   7
   0  -8 -19 881.230 350.591   4
   0  -8 -20 129.202 185.602   4
   0  -8 -21 450.077 211.067   4
   0  -8 -22-35.4186 115.203   4
   0  -9   0-66.4179 299.239   1
   0  -9  -1 3586.68 860.100   1
   0  -9  -2 3200.02 782.788   1
   0  -9  -3 24486.0 2142.95   1
   0  -9  -4 7980.16 1217.71   1
   0  -9  -5 108.068 248.166   1
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   2  16   6 96.0826 44.7415   5
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   5   0   2 18535.3 699.014   2
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   5   0   4 3580.20 315.905   2
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   5   0  -9 260.973 73.3251   3
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   5   0 -11 2188.44 201.020   3
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   5   7  -1 795.066 93.4153   5
   5   7   0 244.303 58.1739   5
   5   7   1 682.532 87.6717   5
   5   7   2 848.513 96.5174   5
   5   7   3 6321.96 254.460   5
   5   7   4 3758.96 200.012   5
   5   7   5 45.4092 37.1055   5
   5   7   6 1723.19 140.229   5
   5   7   7 5669.60 259.455   5
   5   7   8 3506.92 210.727   5
  -5   7  -9 2404.68 464.170   1
   5   7   9 1908.39 157.338   5
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   5   7  10 2625.32 184.349   5
   5   7  11 141.424 53.1492   5
   5   7  12 2667.20 187.148   5
   5  -7 -15 2356.86 467.728   4
   5  -7 -16 1742.23 375.475   4
   5  -7 -17 245.379 151.362   4
   5  -7 -18 825.444 199.112   4
   5  -7 -19 310.429 101.946   4
   5  -8  19 450.909 85.5612   7
   5  -8  18 286.255 77.1171   7
   5  -8  17 857.056 130.094   7
   5  -8  16 125.231 75.4211   7
   5  -8  15 727.589 135.512   7
   5  -8  14 1230.03 175.805   7
   5  -8  13 1624.94 205.708   7
   5  -8  12 4782.32 344.189   7
   5  -8  11 2535.79 253.220   7
   5  -8  10 3939.78 319.601   7
   5  -8   9 7259.85 435.157   7
   5  -8   8 828.436 154.359   7
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   5  -8   7 1702.14 218.473   7
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   5  -8   6 1173.23 181.325   7
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   5  -8   5 2958.04 286.494   7
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   5  -8   4 2261.97 260.477   7
   5   8  -4 2218.80 160.438   5
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   5  -8   3 15766.2 686.672   7
   5   8  -3 15097.5 419.816   5
   5  -8   2 2992.71 313.854   7
   5   8  -2 3295.31 197.328   5
   5  -8   1 6430.04 464.568   7
   5   8  -1 6640.73 276.297   5
   5  -8   0 1240.92 207.214   7
   5   8   0 1424.28 130.649   5
   5   8   1 6433.00 269.123   5
   5   8   2 3078.00 187.880   5
   5   8   3 15444.1 418.367   5
   5   8   4 2302.81 163.320   5
   5   8   5 2927.10 187.278   5
   5   8   6 1248.41 125.869   5
   5   8   7 1907.31 156.495   5
   5   8   8 920.338 111.866   5
   5   8   9 8424.51 338.249   5
   5   8  10 5016.63 265.160   5
   5   8  11 3320.19 212.067   5
   5   8  12 6664.56 298.322   5
   5  -9  19-36.9077 40.1481   7
   5  -9  18 178.588 61.2408   7
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   5  -9  17 350.965 86.6194   7
   5  -9  16 1908.03 187.905   7
   5  -9  15 1986.37 201.739   7
   5  -9  14 559.004 123.732   7
   5  -9  13 276.269 100.754   7
   5  -9  12 388.075 119.183   7
   5  -9  11 1757.78 215.710   7
   5  -9  10 206.084 94.8448   7
   5  -9   9 2149.66 247.968   7
   5  -9   8 1611.88 215.666   7
   5  -9   7 6295.70 423.183   7
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   5  -9   6 12683.7 613.517   7
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   5  -9   5 252.466 105.397   7
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   5  -9   4 2904.75 314.499   7
   5   9  -4 2642.07 181.419   5
   5  -9   3 4334.83 387.917   7
   5   9  -3 4087.51 229.006   5
   5  -9   2 1644.33 254.459   7
   5   9  -2 1864.06 158.301   5
   5  -9   1 5208.71 454.025   7
   5   9  -1 5947.27 273.867   5
   5  -9   0 16.6761 88.4771   7
   5   9   0 40.5487 37.4960   5
   5  -9  -1 4411.94 423.283   7
   5   9   1 5810.33 265.913   5
   5   9   2 1993.32 156.781   5
   5   9   3 4318.26 236.076   5
   5   9   4 2956.95 198.484   5
   5   9   5 230.750 67.8482   5
   5   9   6 13111.7 409.006   5
   5   9   7 7211.00 306.837   5
   5   9   8 1903.37 170.959   5
   5   9   9 2810.23 200.821   5
   5   9  10 239.590 76.6261   5
   5   9  11 2322.67 185.094   5
   5   9  12 504.089 93.5877   5
   5   9  13 488.228 85.4459   5
   5 -10  18-60.7992 39.2636   7
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   5 -10  17 106.570 52.1851   7
   5 -10  16 482.718 100.697   7
   5 -10  15 497.730 107.977   7
   5 -10  14 2595.46 235.385   7
   5 -10  13 940.879 155.102   7
   5 -10  12 985.451 159.986   7
   5 -10  11 167.660 93.2040   7
   5 -10  10 2959.72 282.950   7
   5 -10   9 3103.38 298.598   7
   5 -10   8 5236.56 394.323   7
   5 -10   7 2845.22 304.159   7
   5 -10   6 1372.62 219.082   7
   5 -10   5 475.039 144.886   7
   5 -10   4 1262.05 217.486   7
   5  10  -4 1117.87 123.232   5
   5 -10   3 4295.12 406.454   7
   5  10  -3 4247.65 241.615   5
   5 -10   2 130.230 89.9570   7
   5  10  -2 142.149 52.6462   5
   5 -10   1 12741.8 729.697   7
   5  10  -1 15893.6 454.848   5
   5 -10   0 18639.7 911.611   7
   5  10   0 23477.5 543.604   5
   5  10   1 15839.3 452.405   5
   5  10   2 179.880 64.1731   5
   5  10   3 4873.77 259.343   5
   5  10   4 1260.85 140.168   5
   5  10   5 539.014 95.0934   5
   5  10   6 1515.47 152.627   5
   5  10   7 3116.66 214.756   5
   5  10   8 6574.01 314.817   5
   5  10   9 4647.71 266.023   5
   5  10  10 4355.34 260.352   5
   5  10  11 291.061 83.9268   5
   5  10  12 1574.91 154.469   5
   5  10  13 1518.39 145.601   5
   5 -11  17 377.378 76.3995   7
   5 -11  16 25.4475 42.5748   7
   5 -11  15 428.003 98.5359   7
   5 -11  14 442.004 106.500   7
   5 -11  13 609.721 127.777   7
   5 -11  12 59.1916 71.5970   7
   5 -11  11 452.895 122.399   7
   5 -11  10 822.679 164.244   7
   5 -11   9 1639.53 225.856   7
   5 -11   8 738.300 161.712   7
   5 -11   7 2181.49 273.663   7
   5 -11   6 460.715 138.735   7
   5 -11   5 3278.35 350.622   7
   5 -11   4 1299.34 231.126   7
   5 -11   3 437.499 155.316   7
   5  11  -3 573.990 93.5782   5
   5 -11   2 2199.45 315.249   7
   5  11  -2 2418.51 183.721   5
   5 -11   1 4102.34 440.201   7
   5  11  -1 5540.70 277.390   5
   5  11   0 16019.5 471.125   5
   5  11   1 5593.32 279.788   5
   5  11   2 2364.17 191.023   5
   5  11   3 626.757 103.490   5
   5  11   4 1612.03 161.148   5
   5  11   5 3506.01 234.295   5
   5  11   6 622.884 111.717   5
   5  11   7 2747.55 209.147   5
   5  11   8 931.510 135.329   5
   5  11   9 2089.50 188.082   5
   5  11  10 1390.08 156.783   5
   5  11  11 830.911 118.892   5
   5  11  12 156.360 60.5644   5
   5  11  13 1288.77 132.745   5
   5 -12  16 379.172 78.1986   7
   5 -12  15 544.371 99.5995   7
   5 -12  14 170.784 72.2606   7
   5 -12  13 269.982 92.4432   7
   5 -12  12 45.7618 61.8504   7
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   5 -12  11 250.121 94.9936   7
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   5 -12   8 163.090 101.180   7
   5 -12   7 209.693 107.008   7
   5 -12   6 125.792 97.3376   7
   5 -12   5 145.780 111.759   7
   5 -12   4 810.502 195.303   7
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   5 -12   2-13.7864 87.9857   7
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   5  12   1 31.5109 44.7534   5
   5  12   2 39.4959 50.5595   5
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   5  12   4 1097.22 141.100   5
   5  12   5 115.772 69.0668   5
   5  12   6 265.942 86.0444   5
   5  12   7 355.964 95.1940   5
   5  12   8 227.494 83.4035   5
   5  12   9 609.705 114.630   5
   5  12  10 1582.01 162.990   5
   5  12  11 501.416 95.5607   5
   5  12  12 58.9922 51.2264   5
   5  12  13 645.874 91.9219   5
   5 -13  14 90.6764 54.6525   7
   5 -13  13 524.325 106.056   7
   5 -13  12 76.7210 68.0150   7
   5 -13  11 325.112 101.971   7
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   5 -13  10 67.4648 63.2537   7
   5 -13   9 12.0289 67.7117   7
   5 -13   8 73.3608 82.5415   7
   5 -13   7 25.7343 81.2064   7
   5 -13   6 292.292 130.491   7
   5 -13   5 439.657 146.667   7
   5 -13   4 879.830 197.717   7
   5 -13   3 941.899 211.493   7
   5  13  -3 1196.62 125.742   5
   5  13  -2 125.976 55.7665   5
   5  13  -1 1276.90 137.136   5
   5  13   0 1399.22 150.688   5
   5  13   1 1301.87 146.116   5
   5  13   2 110.177 65.7079   5
   5  13   3 1639.41 165.019   5
   5  13   4 1411.26 157.937   5
   5  13   5 739.544 125.952   5
   5  13   6 284.840 89.1428   5
   5  13   7 42.7619 60.9954   5
   5  13   8 225.472 86.1874   5
   5  13   9 28.2855 59.1568   5
   5  13  10 235.270 75.3630   5
   5  13  11 551.842 95.2476   5
   5  13  12 264.913 67.4195   5
   5  13  13 1414.51 118.702   5
   5 -14  13 85.6084 47.2372   7
   5 -14  12 199.283 74.8116   7
   5 -14  11 56.1087 52.3578   7
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   5 -14  10 184.455 85.2436   7
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   5 -14   9 100.696 77.7178   7
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   5 -14   8 325.090 115.341   7
   5 -14   7 186.302 104.485   7
   5 -14   6 59.7029 74.1026   7
   5  14  -2 885.270 106.019   5
   5  14  -1 100.041 50.0253   5
   5  14   0 433.814 82.9582   5
   5  14   1 166.560 65.0379   5
   5  14   2 935.692 120.028   5
   5  14   3 2661.97 202.971   5
   5  14   4 3485.07 235.995   5
   5  14   5 353.574 88.3378   5
   5  14   6 239.051 84.5693   5
   5  14   7 467.409 98.4281   5
   5  14   8 804.832 114.231   5
   5  14   9 199.768 67.0888   5
   5  14  10 377.819 81.0414   5
   5  14  11 127.472 54.0603   5
   5  14  12 684.774 82.9294   5
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   5  15  -2 358.563 62.8229   5
   5  15  -1 857.847 101.427   5
   5  15   0 252.477 62.4770   5
   5  15   1 1110.77 117.248   5
   5  15   2 410.777 78.0923   5
   5  15   3 460.501 88.6242   5
   5  15   4 158.454 64.7598   5
   5  15   5-19.6888 45.4695   5
   5  15   6 11.5516 45.5669   5
   5  15   7 1590.88 143.408   5
   5  15   8 64.2743 50.1779   5
   5  15   9 528.968 82.2737   5
   5  15  10 70.0200 40.8876   5
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  -5  16   2 73.1431 25.2522   5
   5  16  -1 102.266 35.4605   5
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   5  16   0 179.690 49.7300   5
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   5  16   1 111.181 42.5483   5
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   5  16   2 548.003 77.2174   5
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   5  16   3 714.017 90.0595   5
   5  16   4 1142.57 109.267   5
   5  16   5 269.038 61.8500   5
   5  16   6 293.977 64.7907   5
   5  16   7 760.401 89.6600   5
   5  16   8 303.082 57.5266   5
   6   0   0 33.4352 75.9722   2
   6   0  -1 48114.5 1204.10   2
   6   0   1 44435.9 1136.24   2
   6   0  -2 412.669 119.617   2
   6   0   2 447.305 130.128   2
   6   0   3 666.141 156.751   2
   6   0   4 6891.99 510.331   2
  -6   0  -4 10759.6 625.332   1
   6   0   5 101.151 82.2050   2
  -6   0  -5 151.072 91.8775   1
   6   0  -5 153.613 49.8748   3
   6   0  -6 23264.6 492.685   3
  -6   0  -6 23958.3 1066.95   1
   6   0   7 9259.41 638.854   2
   6   0  -7 10033.8 341.995   3
  -6   0  -7 10715.5 747.053   1
   6   0   8 20032.8 928.857   2
   6   0  -8 20211.1 525.547   3
   6   0  -9 4491.83 262.379   3
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   6   0 -10 1069.86 146.140   3
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   6   0 -11 3670.16 272.210   3
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   6   0 -12 2123.48 218.592   3
   6   0 -12 3381.76 549.403   4
   6   0 -13 732.978 271.737   4
   6   0 -14 2140.51 435.252   4
   6   0  15 2282.29 255.932   7
   6   0 -15 3112.11 504.562   4
   6   0  16 8.25740 78.3402   7
   6   0  17 1243.21 179.853   7
   6   0  18 769.836 141.920   7
   6   0  19 497.518 110.538   7
   6   0  20 86.8374 50.0351   7
   6  -1  20 244.386 70.9563   7
   6  -1  19 714.174 121.183   7
   6  -1  18 1786.41 200.032   7
   6  -1  17 338.578 104.564   7
   6  -1  16 31.1376 68.9849   7
   6  -1  15 289.715 99.1329   7
   6  -1  14 3540.96 316.275   7
   6  -1  13 2799.31 280.384   7
   6   1 -13 2878.52 244.896   3
   6  -1  12 1030.43 173.067   7
   6   1 -12 905.101 144.729   3
   6   1 -11 1597.91 176.629   3
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   6   1 -10 21082.8 567.800   3
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   6   1  -9 2149.53 181.269   3
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   6  -1   8 1671.09 265.763   2
   6   1  -8 1770.80 155.374   3
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   6  -1   7 2358.53 318.360   2
   6   1  -7 2521.36 167.396   3
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   6  -1   6 230.365 102.623   2
   6   1  -6 226.702 57.0869   3
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   6  -1   5 22437.4 981.863   2
   6   1  -5 24311.0 481.564   3
   6  -1   4 10959.4 635.504   2
   6  -1   3 1471.32 223.194   2
   6  -1   2 722.895 149.933   2
   6   1  -2 859.275 162.882   2
   6   1  -1 13745.5 640.334   2
   6  -1   1 11468.1 586.750   2
   6  -1   0 42400.1 1161.19   2
   6   1   0 46517.9 1212.88   2
   6  -1  -1 11888.4 593.478   2
   6   1   1 12496.2 604.911   2
   6   1   2 770.888 167.759   2
   6  -1  -2 923.481 170.303   2
   6   1   3 1636.28 234.474   2
   6   1   4 11543.1 664.140   2
  -6   1  -4 16705.2 809.332   1
   6  -1  -5 25973.0 510.776   3
  -6   1  -5 26832.1 1100.76   1
   6   1   6 272.131 120.959   2
  -6   1  -6 407.099 155.110   1
   6  -1  -6 207.006 59.0436   3
   6   1   7 2657.12 350.642   2
   6  -1  -7 2720.28 190.654   3
  -6   1  -7 2758.45 390.953   1
   6   1   8 1918.11 297.559   2
   6  -1  -8 1943.32 176.087   3
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   6  -1  -9 2151.48 191.849   3
  -6   1  -9 2436.84 400.408   1
   6  -1 -10 20034.5 599.514   3
  -6   1 -10 24078.2 1294.55   1
   6  -1 -11 1431.84 187.257   3
  -6   1 -11 1759.24 367.621   1
   6  -1 -12 788.805 147.825   3
   6  -1 -12 1550.48 392.630   4
   6  -1 -13 4361.23 615.143   4
   6  -1 -14 5623.17 697.257   4
   6  -1 -15 615.156 248.888   4
   6  -1 -16 58.9838 122.681   4
   6   1  17 268.752 98.9620   7
   6   1  18 1874.52 211.366   7
   6   1  19 926.518 145.464   7
   6   1  20 333.077 81.9525   7
   6  -2  20 102.177 51.9568   7
   6  -2  19 410.348 93.8995   7
   6  -2  18 524.176 110.988   7
   6  -2  17 657.184 130.947   7
   6  -2  16 2254.46 233.021   7
   6  -2  15 4722.01 346.075   7
   6  -2  14 4224.49 332.010   7
   6  -2  13 7302.65 434.878   7
   6   2 -12 875.709 133.005   3
   6  -2  12 543.262 130.157   7
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   6   2 -11 7706.04 354.304   3
   6   2 -10 171.050 67.9177   3
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   6  -2   9 12615.6 720.558   2
   6   2  -9 13565.4 424.784   3
  -6  -2  -9 14259.8 949.134   1
   6  -2   8 1846.42 271.974   2
   6   2  -8 1867.93 152.323   3
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   6  -2   7 3354.96 369.876   2
   6   2  -7 3397.22 192.765   3
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   6  -2   6 3663.09 396.596   2
   6   2  -6 3540.71 192.054   3
  -6  -2  -6 3773.92 416.266   1
  -6  -2  -5 1346.72 231.147   1
   6  -2   5 1241.52 221.414   2
   6   2  -5 1418.62 116.125   3
   6  -2   4 321.702 118.371   2
   6   2  -4 460.144 67.4741   3
   6  -2   3 552.605 136.941   2
   6  -2   2 2076.91 247.823   2
   6   2  -2 2571.04 279.084   2
   6  -2   1 8868.01 507.390   2
   6   2  -1 10969.8 563.235   2
   6  -2   0 12317.5 622.580   2
   6   2   0 14440.2 671.656   2
   6   2   1 11015.4 583.666   2
   6  -2  -1 9616.78 544.151   2
   6   2   2 2537.95 284.707   2
   6   2   3 652.485 157.129   2
   6   2   4 418.817 142.486   2
   6  -2  -4 583.404 82.4331   3
  -6   2  -4 568.090 155.790   1
   6   2   4 364.051 68.3615   5
   6   2   5 1250.83 230.220   2
   6  -2  -5 1600.01 137.207   3
   6   2   5 1092.53 122.095   5
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   6 -11  13 448.495 102.784   7
   6 -11  12 321.272 89.9922   7
   6 -11  11 170.171 83.2146   7
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   6 -11   8 677.470 151.762   7
   6 -11   7 73.1074 76.7186   7
   6 -11   6 256.384 119.299   7
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   6 -11   4 919.416 195.427   7
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   6 -12   9 109.510 79.9415   7
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   7   0  -1 6846.75 248.779   3
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   7   0  -1 4738.43 425.982   2
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   7   0  -3 602.034 81.7837   3
   7   0   3 555.009 65.7768   3
   7   0   4 1640.91 267.280   2
   7   0  -4 2270.94 158.529   3
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   7   0   5 1253.33 250.102   2
   7   0  -5 1522.58 140.483   3
   7   0   6 263.012 129.005   2
   7   0  -6 386.597 80.3097   3
   7   0   7 1369.55 277.604   2
   7   0  -7 1431.42 147.564   3
   7   0   8 7925.39 667.214   2
   7   0  -8 6913.11 327.472   3
   7   0  -9 7153.91 342.118   3
   7   0 -10 202.768 94.7429   3
   7   0 -11 1193.63 161.796   3
   7   0 -12 4396.13 303.159   3
   7   1 -12 4978.14 307.392   3
   7   1 -11 241.780 97.7934   3
   7   1 -10 3335.29 244.972   3
   7   1  -9 8897.55 372.675   3
   7  -1   8 1942.74 322.530   2
   7   1  -8 1972.16 174.147   3
   7  -1   7 3180.87 409.679   2
   7   1  -7 3193.02 207.216   3
   7  -1   6 1077.55 227.485   2
   7   1  -6 1139.94 122.741   3
   7  -1   5 481.696 149.677   2
   7   1  -5 530.676 84.1082   3
   7  -1   4 4133.46 413.453   2
   7   1  -4 5788.43 251.701   3
   7  -1   3 568.661 153.833   2
   7  -1   3 520.859 64.5563   3
   7   1  -3 617.550 84.0613   3
   7  -1   2 5032.80 193.095   3
   7   1  -2 5338.03 224.487   3
   7  -1   1 15368.9 779.764   2
   7  -1   1 21090.6 403.722   3
   7   1  -1 21886.7 433.335   3
   7   1  -1 17113.2 801.016   2
   7  -1   0 2470.54 143.543   3
   7   1   0 2239.53 143.148   3
   7  -1   0 1598.02 262.069   2
   7   1   0 1704.60 261.466   2
   7   1   1 16952.6 828.513   2
   7  -1  -1 21227.4 433.522   3
   7   1   1 21661.2 418.926   3
   7  -1  -1 15077.9 754.494   2
   7  -1  -2 5405.94 222.573   3
   7   1   2 5364.22 207.130   3
   7   1   3 407.152 131.936   2
   7  -1  -3 647.125 88.3814   3
   7   1   3 627.939 75.4384   3
   7  -1  -4 5514.96 248.886   3
   7   1   4 5124.40 198.839   3
   7   1   5 415.562 152.136   2
   7  -1  -5 605.060 94.8527   3
   7   1   5 502.253 64.6586   3
   7   1   6 1085.48 230.895   2
   7  -1  -6 1140.35 133.542   3
   7   1   7 3521.70 446.124   2
   7  -1  -7 3280.93 224.267   3
   7   1   8 2512.46 389.314   2
   7  -1  -8 2068.18 190.088   3
   7  -1  -9 9163.28 407.036   3
   7  -1 -10 3169.86 252.589   3
   7  -1 -11 111.675 84.6392   3
   7   2 -13 1265.92 160.488   3
   7   2 -12 3325.38 245.602   3
   7   2 -11 6335.08 329.668   3
   7   2 -10 1107.09 141.023   3
   7   2  -9 1520.54 156.384   3
   7   2  -8 934.204 122.611   3
   7  -2   7 2112.52 314.385   2
   7   2  -7 2073.01 164.172   3
   7  -2   6 1695.25 276.344   2
   7   2  -6 1942.64 156.912   3
   7  -2   5 3547.25 383.075   2
   7   2  -5 4652.84 231.115   3
   7  -2   4 1037.62 205.095   2
   7   2  -4 1314.22 123.446   3
   7  -2   3 8764.26 250.927   3
   7   2  -3 9190.71 301.244   3
   7  -2   2 5166.18 199.874   3
   7   2  -2 5825.89 237.212   3
   7  -2   1 3415.48 165.001   3
   7   2  -1 3508.99 182.989   3
   7  -2   0 8915.40 274.837   3
   7   2   0 9680.46 308.174   3
   7  -2   0 6091.24 485.134   2
   7   2   0 7374.04 539.555   2
   7  -2  -1 3275.66 176.604   3
   7   2   1 3758.91 194.255   3
   7  -2  -2 5660.89 235.979   3
   7   2   2 6457.37 253.527   3
   7  -2  -3 9852.98 331.332   3
   7   2   3 10791.6 329.068   3
   7  -2  -4 1345.32 133.342   3
   7   2   4 1592.54 141.816   3
   7   2   5 4144.62 446.119   2
   7  -2  -5 4389.12 243.966   3
   7   2   6 2030.43 326.758   2
   7  -2  -6 2041.87 174.205   3
   7   2   6 2279.83 143.903   3
   7   2   7 2606.73 379.447   2
   7  -2  -7 2387.94 204.386   3
   7  -2  -8 963.145 140.684   3
   7  -2  -9 1539.60 178.355   3
   7  -2 -10 1091.45 161.436   3
   7  -2 -11 4831.58 327.025   3
   7   3 -12 1179.82 149.262   3
   7   3 -11 3912.29 251.949   3
   7   3 -10 9403.56 377.397   3
   7   3  -9 2503.88 194.709   3
   7   3  -8 1908.12 164.696   3
   7  -3   7 255.313 106.417   2
   7   3  -7 204.559 63.3990   3
   7  -3   6 2018.42 285.912   2
   7   3  -6 2350.56 170.018   3
   7  -3   5 3012.23 344.508   2
   7   3  -5 3650.16 208.341   3
   7  -3   4 414.327 130.670   2
   7   3  -4 611.341 86.8144   3
   7  -3   3 3700.47 377.490   2
   7   3  -3 5046.27 232.291   3
   7  -3   2 351.746 118.423   2
   7  -3   2 371.941 59.5011   3
   7   3  -2 384.699 72.3293   3
   7  -3   1 1251.10 106.347   3
   7   3  -1 1586.13 151.354   3
   7  -3   0 35711.2 570.962   3
   7   3   0 29692.9 1049.65   2
   7   3   1 1021.26 200.746   2
   7  -3  -1 1332.31 122.520   3
   7   3   2 319.689 128.143   2
   7   3   2 330.293 94.3381   5
   7  -3  -2 318.272 69.8374   3
   7  -3  -3 5025.16 244.092   3
   7   3   3 5351.96 302.684   5
   7   3   4 523.081 155.028   2
   7  -3  -4 586.723 100.160   3
   7   3   4 528.826 106.231   5
   7   3   5 3263.42 386.245   2
   7  -3  -5 3600.00 230.218   3
   7   3   5 3811.77 262.101   5
   7   3   6 2585.28 366.538   2
   7  -3  -6 2562.10 205.886   3
   7   3   7 240.275 114.132   2
   7  -3  -7 299.412 96.7928   3
   7  -3  -8 2141.10 203.370   3
   7  -3  -9 2455.69 227.754   3
   7  -3 -10 8135.41 415.318   3
   7   4 -11 337.634 81.1299   3
   7   4 -10 2183.23 178.163   3
   7   4  -9 813.309 115.090   3
   7   4  -8 2718.85 190.577   3
   7   4  -7 6742.63 292.211   3
   7  -4   6 785.136 173.713   2
   7   4  -6 772.738 101.414   3
   7  -4   5 1460.44 227.400   2
   7   4  -5 1806.67 147.276   3
   7  -4   4 1782.38 252.121   2
   7   4  -4 2103.15 157.719   3
   7  -4   3 3569.58 366.856   2
   7   4  -3 4648.38 237.527   3
   7  -4   2 721.580 163.202   2
   7   4  -2 1067.26 123.494   3
   7  -4   1 2350.44 152.721   3
   7  -4   1 1879.83 262.334   2
   7  -4   0 4538.57 212.952   3
   7   4   0 3922.14 384.622   2
   7  -4  -1 2339.59 164.425   3
   7   4   1 2732.14 228.344   5
   7   4   1 2087.93 284.237   2
   7   4   2 756.150 177.396   2
   7  -4  -2 859.093 110.085   3
   7   4   2 1030.66 146.529   5
   7   4   3 3849.47 406.015   2
   7  -4  -3 4010.73 234.220   3
   7   4   3 4694.73 293.720   5
   7   4   4 1986.59 292.249   2
   7  -4  -4 2072.17 173.649   3
   7   4   4 2256.06 208.474   5
   7   4   5 1869.89 283.888   2
   7  -4  -5 2038.17 183.736   3
   7   4   5 2206.29 204.231   5
   7   4   6 963.168 223.370   2
   7  -4  -6 846.294 128.710   3
   7   4   6 890.833 134.839   5
   7  -4  -7 7532.28 369.103   3
   7   4   7 8698.32 395.431   5
   7  -4  -8 3022.24 250.770   3
   7   4   8 3336.35 246.955   5
   7  -5  16 876.772 121.729   7
   7  -5  15 1198.45 149.793   7
   7  -5  14 2060.81 203.405   7
   7   5 -11 1637.55 150.178   3
   7   5 -10 1869.37 163.180   3
   7   5  -9 1516.23 143.470   3
   7   5  -8 756.649 105.573   3
   7   5  -7 5067.06 255.930   3
   7   5  -6 735.781 99.8411   3
   7  -5   5 1423.76 223.329   2
   7   5  -5 1476.25 136.902   3
   7  -5   4 877.255 177.828   2
   7   5  -4 1038.10 118.408   3
   7  -5   3 3910.10 366.753   2
   7   5  -3 5316.66 269.346   3
   7   5  -2 1422.43 173.290   5
   7  -5   2 1006.62 186.279   2
   7   5  -1 579.748 118.665   5
   7  -5   1 388.817 72.0973   3
   7   5   0 366.839 101.657   5
   7  -5   0 164.716 57.9777   3
   7   5   1 387.749 116.070   2
   7   5   1 504.847 110.027   5
   7  -5  -1 453.830 85.4693   3
   7  -5  -2 1146.73 126.935   3
   7   5   2 1485.42 174.016   5
   7   5   2 1038.57 198.383   2
   7   5   3 4453.85 423.435   2
   7  -5  -3 4242.77 242.750   3
   7   5   4 1042.41 208.159   2
   7  -5  -4 937.703 131.717   3
   7   5   4 1183.73 155.243   5
   7   5   5 1581.86 264.408   2
   7  -5  -5 1439.91 164.886   3
   7   5   5 1808.03 188.074   5
   7  -5  -6 742.238 132.784   3
   7   5   6 960.740 145.681   5
   7   5   7 6933.22 358.598   5
   7   5   8 1021.24 143.174   5
   7   5   9 1608.10 178.783   5
   7  -6  16 160.675 58.6434   7
   7  -6  15 657.410 113.518   7
   7  -6  14 50.2078 48.9989   7
   7  -6  13 152.051 76.6411   7
   7   6 -10 1002.67 116.793   3
   7   6  -9 1798.46 149.447   3
   7   6  -8 486.655 82.5637   3
   7   6  -7 1099.38 123.263   3
   7   6  -6 164.024 58.1653   3
   7   6  -5 1594.81 145.436   3
   7   6  -4 575.538 94.9685   3
   7   6  -3 11565.2 471.063   5
   7   6  -3 13764.5 494.742   3
   7   6  -2 959.921 149.442   5
   7   6  -2 1988.37 246.833   3
   7   6  -1 523.621 120.179   5
   7  -6   0 2648.18 180.590   3
   7   6   0 4005.41 281.457   5
   7  -6  -1 291.866 73.1386   3
   7   6   1 521.623 114.516   5
   7   6   2 1012.60 150.879   5
   7   6   3 12179.3 486.440   5
   7   6   4 628.531 124.632   5
   7   6   5 2191.72 212.497   5
   7   6   6 233.922 89.5357   5
   7   6   7 1553.44 179.616   5
   7   6   8 541.347 122.553   5
   7   6   9 2159.53 212.056   5
   7   6  10 1100.56 154.444   5
   7  -7  16 128.293 55.2131   7
   7  -7  15 553.749 99.3179   7
   7  -7  14 666.368 114.032   7
   7  -7  13 1008.86 145.762   7
   7  -7  12 376.733 99.1227   7
   7  -7  11 90.0428 59.8317   7
   7   7  -9 288.228 68.9847   3
   7   7  -8 2142.03 160.546   3
   7   7  -7 8226.74 319.587   3
   7   7  -6 397.941 75.2815   3
   7   7  -5 4066.19 232.123   3
   7   7  -4 919.117 123.015   3
   7   7  -3 627.360 119.674   5
   7   7  -3 1011.81 161.462   3
   7   7  -2 6730.44 364.228   5
   7   7  -1 1317.73 170.827   5
   7   7   0 9819.22 448.525   5
   7   7   1 1301.91 171.933   5
   7   7   2 6782.84 371.818   5
   7   7   3 634.999 123.356   5
   7   7   4 1004.16 153.146   5
   7   7   5 5557.10 336.133   5
   7   7   6 570.914 125.121   5
   7   7   7 11481.8 481.326   5
   7   7   8 2892.74 242.257   5
   7   7   9 284.568 98.7497   5
   7   7  10 1166.72 157.449   5
   7   7  11 279.358 89.1099   5
   7  -8  15 55.7366 41.4818   7
   7  -8  14 520.853 99.3509   7
   7  -8  13 1126.59 150.093   7
   7  -8  12 789.928 137.474   7
   7  -8  11 2206.11 228.827   7
   7  -8  10 458.050 117.778   7
   7   8  -8 2465.94 163.548   3
   7   8  -7 1299.09 126.087   3
   7   8  -6 3953.10 217.306   3
   7   8  -5 856.823 110.006   3
   7   8  -4 899.897 119.606   3
   7   8  -3 3820.38 284.328   5
   7   8  -3 5675.70 355.401   3
   7   8  -2 6717.29 370.478   5
   7   8  -1 701.404 128.639   5
   7   8   0 433.056 111.435   5
   7   8   1 644.217 129.082   5
   7   8   2 7307.77 389.838   5
   7   8   3 4382.50 303.792   5
   7   8   4 1152.32 166.989   5
   7   8   5 1282.29 171.840   5
   7   8   6 5928.13 353.629   5
   7   8   7 1814.81 204.935   5
   7   8   8 3207.72 259.077   5
   7   8   9 2348.81 221.560   5
   7   8  10 1141.76 158.009   5
   7   8  11 4587.71 288.244   5
   7  -9  14 507.476 94.2570   7
   7  -9  13 125.296 62.4184   7
   7  -9  12 551.175 115.381   7
   7  -9  11 27.5110 51.4961   7
   7  -9  10 110.012 64.8741   7
   7  -9   9 1719.36 215.060   7
   7   9  -8 323.437 61.8738   3
   7   9  -7 148.242 51.2514   3
   7   9  -6 2279.78 160.445   3
   7   9  -5 216.085 67.2093   3
   7   9  -4 923.252 133.308   5
   7   9  -4 800.970 114.805   3
   7   9  -3 1167.43 160.377   5
   7   9  -3 1716.09 202.715   3
   7   9  -2 1591.97 184.983   5
   7   9  -1 1745.24 197.385   5
   7   9   0 104.804 78.2233   5
   7   9   1 1901.41 209.759   5
   7   9   2 1914.99 207.935   5
   7   9   3 1343.25 181.363   5
   7   9   4 1046.37 165.858   5
   7   9   5 322.941 109.200   5
   7   9   6 2990.09 258.905   5
   7   9   7 143.058 89.6558   5
   7   9   8 391.611 111.097   5
   7   9   9 3475.14 267.791   5
   7   9  10 161.566 78.4370   5
   7   9  11 102.771 71.7030   5
   7 -10  13 40.9406 42.1083   7
   7 -10  12 496.253 100.680   7
   7 -10  11 292.874 86.8613   7
   7 -10  10 692.647 133.122   7
   7 -10   9 590.482 128.321   7
   7 -10   8 431.478 115.494   7
   7  10  -7 668.926 81.2389   3
   7  10  -6 706.773 86.4460   3
   7  10  -5 783.426 99.1331   3
   7  10  -4 730.718 105.464   3
   7  10  -3 1886.83 196.565   5
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   7  10   0 493.564 116.226   5
   7  10   1 1105.56 163.302   5
   7  10   2 583.498 131.684   5
   7  10   3 2216.64 223.468   5
   7  10   4 1021.82 166.157   5
   7  10   5 1117.94 166.651   5
   7  10   6 1040.72 167.652   5
   7  10   7 983.847 160.672   5
   7  10   8 920.551 149.558   5
   7  10   9 1243.73 165.891   5
   7  10  10 2063.36 199.572   5
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   7 -11  11-11.6440 44.8566   7
   7 -11  10 144.475 65.6493   7
   7 -11   9 237.940 85.3664   7
   7 -11   8 261.757 83.3573   7
   7  11  -6 277.627 55.8459   3
   7  11  -5 271.678 58.7976   3
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   7  11   0 439.708 113.404   5
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   7  11   4 1203.65 171.651   5
   7  11   5 421.235 119.998   5
   7  11   6 308.297 109.155   5
   7  11   7 1556.00 189.568   5
   7  11   8 882.019 146.196   5
   7  11   9 801.653 136.066   5
   7  11  10 464.809 105.945   5
   7  11  11 182.007 72.5319   5
   7  12  -5 113.349 37.8355   3
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   7  12   4 258.999 97.3461   5
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   7  12   7 411.133 108.127   5
   7  12   8 1721.78 183.091   5
   7  12   9 949.706 134.965   5
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   7  13  -4 895.050 75.2479   3
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   7  13   2 980.138 140.128   5
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   7  13   5 105.464 78.8486   5
   7  13   6 326.751 93.8109   5
   7  13   7 4.46467 60.0949   5
   7  13   8 386.872 91.1507   5
   7  13   9 254.989 74.5404   5
   7  14  -2 70.1008 26.0730   3
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   7  14   1 151.000 57.3448   3
   7  14   2 129.472 59.7079   5
   7  14   2 274.786 94.0669   3
   7  14   3 1117.31 132.543   5
   7  14   4 739.623 109.560   5
   7  14   5 17.6388 52.8777   5
   7  14   6 1013.58 123.868   5
   7  14   7 664.586 97.5884   5
   8   0   0 452.909 74.5456   3
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   8   0   2 54.4845 38.6750   3
   8   0  -3 3077.82 192.371   3
   8   0   3 2846.66 157.824   3
   8   0  -4 62.9865 56.5891   3
   8   0   4 25.3341 31.0195   3
   8   0  -5 9128.55 355.124   3
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   8   0  -7 352.232 95.9534   3
   8   0  -8 1788.62 182.657   3
   8   0  -9 2140.41 198.461   3
   8   0 -10 9021.74 405.224   3
   8   0 -11 180.649 88.2132   3
   8   1 -12 258.665 93.5701   3
   8   1 -11 311.366 96.7039   3
   8   1 -10 1820.77 186.911   3
   8   1  -9 5120.34 291.707   3
   8   1  -8 3080.25 226.607   3
   8   1  -7 2901.98 214.333   3
   8   1  -6 4579.17 256.428   3
   8   1  -5 1198.70 133.172   3
   8  -1   4 4749.41 194.498   3
   8   1  -4 5059.55 248.643   3
   8  -1   3 3655.03 174.506   3
   8   1  -3 3953.87 215.586   3
   8  -1   2 1475.10 115.578   3
   8   1  -2 1588.06 134.964   3
   8  -1   1 13563.3 358.405   3
   8   1  -1 14558.2 391.319   3
   8  -1   0 2423.70 156.521   3
   8   1   0 2682.21 168.159   3
   8  -1  -1 14146.7 382.159   3
   8   1   1 14520.3 378.815   3
   8  -1  -2 1489.64 133.591   3
   8   1   2 1560.37 123.295   3
   8  -1  -3 3876.02 220.889   3
   8   1   3 3676.05 182.664   3
   8  -1  -4 5058.42 259.001   3
   8   1   4 4821.14 204.502   3
   8  -1  -5 1141.09 135.961   3
   8   1   5 1104.37 97.8019   3
   8  -1  -6 4596.37 266.502   3
   8  -1  -7 2962.36 225.928   3
   8  -1  -8 3372.96 242.975   3
   8  -1  -9 4913.10 307.511   3
   8  -1 -10 1810.52 194.854   3
   8  -1 -11 366.087 113.545   3
   8   2 -12 302.559 89.8033   3
   8   2 -11 1996.31 191.050   3
   8   2 -10 87.2532 70.9934   3
   8   2  -9 179.440 76.9895   3
   8   2  -8 6454.24 311.621   3
   8   2  -7 5328.46 282.040   3
   8   2  -6 283.383 78.1768   3
   8   2  -5 2500.52 183.591   3
   8   2  -4 8946.09 336.539   3
   8  -2   3 3124.38 164.651   3
   8   2  -3 3199.96 196.717   3
   8  -2   2 1370.65 115.494   3
   8   2  -2 1687.23 145.107   3
   8  -2   1 2555.98 160.052   3
   8   2  -1 2995.44 183.675   3
   8  -2   0 2.84546 39.8893   3
   8   2   0 36.6964 47.0440   3
   8  -2  -1 2598.47 172.199   3
   8   2   1 2861.07 171.207   3
   8  -2  -2 1455.12 134.715   3
   8   2   2 1599.64 125.507   3
   8  -2  -3 3178.82 202.452   3
   8   2   3 3184.44 172.681   3
   8  -2  -4 8388.99 335.468   3
   8   2   4 8505.45 273.729   3
   8  -2  -5 2428.78 195.300   3
   8   2   5 2519.55 147.065   3
   8   2   6 285.790 59.1662   3
   8  -2  -6 241.202 89.6672   3
   8  -2  -7 5324.88 300.284   3
   8  -2  -8 6904.86 352.242   3
   8  -2  -9 198.059 101.579   3
   8  -2 -10 53.0932 83.0828   3
   8   3 -12 4358.92 260.913   3
   8   3 -11 181.568 67.9430   3
   8   3 -10 483.935 100.159   3
   8   3  -9 5530.94 290.885   3
   8   3  -8 15710.9 484.447   3
   8   3  -7 263.177 76.2040   3
   8   3  -6 3960.33 233.866   3
   8   3  -5 6848.43 301.352   3
   8   3  -4 4385.19 239.434   3
   8   3  -3 1885.62 159.293   3
   8  -3   2 6162.39 243.342   3
   8   3  -2 7051.80 289.679   3
   8  -3   1 2329.05 153.968   3
   8   3  -1 2641.93 174.441   3
   8  -3   0 1342.53 124.479   3
   8   3   0 1523.20 133.349   3
   8  -3  -1 2500.68 168.671   3
   8   3   1 2668.56 172.886   3
   8  -3  -2 6518.57 281.383   3
   8   3   2 7320.57 282.455   3
   8  -3  -3 1822.67 156.743   3
   8   3   3 2127.14 150.042   3
   8  -3  -4 3813.73 238.982   3
   8   3   4 4365.35 214.940   3
   8  -3  -5 6579.91 315.481   3
   8   3   5 7445.75 272.678   3
   8  -3  -6 3854.86 257.088   3
   8   3   6 4544.88 202.502   3
   8  -3  -7 257.162 94.2054   3
   8   3   7 283.600 52.8069   3
   8  -3  -8 15956.8 549.284   3
   8  -3  -9 5300.34 323.220   3
   8   4 -12 4415.83 242.845   3
   8   4 -11 348.780 90.5247   3
   8   4 -10 1576.23 157.817   3
   8   4  -9 3204.87 219.457   3
   8   4  -8 1096.31 128.855   3
   8   4  -7 1133.13 130.364   3
   8   4  -6 3116.53 207.587   3
   8   4  -5 763.097 109.045   3
   8   4  -4 3010.65 202.339   3
   8   4  -3 3579.52 214.492   3
   8   4  -2 1002.05 115.723   3
   8  -4   1 249.727 61.0723   3
   8   4  -1 357.673 79.5354   3
   8  -4   0 1288.18 125.415   3
   8   4   0 1733.57 149.159   3
   8  -4  -1 200.515 64.5696   3
   8   4   1 334.806 75.7609   3
   8  -4  -2 983.565 120.034   3
   8   4   2 1082.24 119.034   3
   8  -4  -3 3207.58 214.419   3
   8   4   3 4474.79 234.449   3
   8  -4  -4 2415.51 195.580   3
   8   4   4 3494.15 211.061   3
   8   4   5 947.208 111.522   3
   8  -4  -5 665.088 119.484   3
   8  -4  -6 2860.31 228.612   3
   8   4   6 4179.82 212.804   3
   8  -4  -7 1006.22 157.747   3
   8   4   7 1727.50 134.136   3
   8   4   8 1524.84 118.149   3
   8   5 -11 256.189 72.3544   3
   8   5 -10 264.042 75.1751   3
   8   5  -9 2250.89 179.704   3
   8   5  -8 86.6715 57.9293   3
   8   5  -7 934.469 120.020   3
   8   5  -6 3180.66 208.313   3
   8   5  -5 832.881 112.401   3
   8   5  -4 420.928 85.7134   3
   8   5  -3 398.419 81.7742   3
   8   5  -2 1202.78 127.519   3
   8  -5   1 2423.63 165.801   3
   8   5  -1 3265.15 213.242   3
   8  -5   0 1336.39 131.888   3
   8   5   0 1963.56 168.957   3
   8  -5  -1 2359.53 179.509   3
   8   5   1 3934.28 241.554   3
   8  -5  -2 775.904 114.833   3
   8   5   2 1292.01 145.093   3
   8  -5  -3 244.517 79.3635   3
   8   5   3 488.846 105.871   3
   8  -5  -4 310.825 93.6340   3
   8   5   4 615.788 113.169   3
   8   5   5 1297.13 149.547   3
   8   5   6 6132.60 304.864   3
   8   5   7 1560.45 140.162   3
   8   5   8 86.7369 50.6066   3
   8   6 -10 184.152 60.7058   3
   8   6  -9 202.820 68.0491   3
   8   6  -8 1544.40 146.612   3
   8   6  -7 373.161 83.4525   3
   8   6  -6 454.799 87.3396   3
   8   6  -5 6238.25 291.913   3
   8   6  -4 1178.99 130.352   3
   8   6  -3 942.497 118.257   3
   8   6  -2 1019.79 127.079   3
   8   6  -1 6575.67 306.761   3
   8   6   0 6878.23 322.049   3
   8   6   1 7479.48 340.542   3
   8   6   2 1463.05 171.980   3
   8   6   3 1897.73 215.249   3
   8   6   4 2931.73 298.078   3
   8   6   5 16837.5 669.062   3
   8   6   6 1441.09 212.336   3
   8   6   7 1049.86 155.935   3
   8   6   8 3330.35 220.258   3
   8   6   9 223.857 58.1664   3
   8   7  -9 2336.18 164.075   3
   8   7  -8 1019.57 114.825   3
   8   7  -7 285.990 68.4538   3
   8   7  -6 910.234 116.170   3
   8   7  -5 1935.18 161.852   3
   8   7  -4 78.6882 54.3019   3
   8   7  -3 452.719 85.5411   3
   8   7  -2 4028.09 239.915   3
   8   7  -1 143.693 72.9189   3
   8   7   0 409.916 103.508   3
   8   7   1 143.162 91.0324   3
   8   7   2 5287.26 362.272   5
   8   7   2 9417.18 542.087   3
   8   7   3 471.230 136.590   5
   8   7   3 941.929 196.643   3
   8   7   4 8.26429 85.1263   5
   8   7   5 2943.56 275.913   5
   8   7   6 1417.55 194.137   5
   8   7   7 1419.03 265.792   3
   8   7   8 3686.40 303.864   3
   8   7   9 4593.47 251.870   3
   8   7  10 144.001 51.3537   3
   8   8  -9 1691.25 129.462   3
   8   8  -8 129.102 49.3407   3
   8   8  -7 70.9329 45.2256   3
   8   8  -6 114.927 56.4143   3
   8   8  -5 1087.61 120.728   3
   8   8  -4 1505.80 140.369   3
   8   8  -3 2293.46 178.119   3
   8   8  -2 1128.36 134.792   3
   8   8  -1 6978.65 329.739   3
   8   8   0 228.120 101.989   3
   8   8   1 7737.80 429.342   5
   8   8   1 10789.1 517.043   3
   8   8   2 1332.12 194.699   5
   8   8   2 2426.42 295.463   3
   8   8   3 3392.90 292.911   5
   8   8   4 2447.42 255.779   5
   8   8   5 1944.92 227.178   5
   8   8   6 252.034 110.356   5
   8   8   7 143.714 92.7910   5
   8   8   8 432.230 132.508   3
   8   8   9 4116.84 271.197   3
   8   8  10 36.7961 42.9985   3
   8   9  -8 587.941 76.7184   3
   8   9  -7 336.080 65.4323   3
   8   9  -6 1155.48 115.270   3
   8   9  -5 665.977 94.8711   3
   8   9  -4 368.954 73.1907   3
   8   9  -3 1179.09 126.713   3
   8   9  -2 1191.16 134.495   3
   8   9  -1 252.858 80.3217   3
   8   9   0 286.542 89.0854   3
   8   9   1 259.835 115.182   5
   8   9   1 384.671 143.649   3
   8   9   2 1432.27 197.936   5
   8   9   2 2758.32 316.985   3
   8   9   3 1865.12 227.460   5
   8   9   4 652.830 145.194   5
   8   9   5 1192.10 183.808   5
   8   9   6 2029.17 224.239   5
   8   9   7 635.695 140.782   5
   8   9   8 1847.91 224.940   3
   8   9   9 757.488 130.591   3
   8   9  10 557.208 79.2143   3
   8  10  -7 903.823 86.1335   3
   8  10  -6 163.642 50.5335   3
   8  10  -5 97.5645 43.1360   3
   8  10  -4 4.71218 42.6524   3
   8  10  -3 133.898 55.9020   3
   8  10  -2 845.615 108.943   3
   8  10  -1 1139.22 132.022   3
   8  10   0 219.500 79.2362   3
   8  10   1 1210.36 176.636   5
   8  10   1 1479.32 174.889   3
   8  10   2 1115.99 171.975   5
   8  10   2 2250.93 279.724   3
   8  10   3 230.445 109.784   5
   8  10   3 845.024 257.533   3
   8  10   4-2.84019 83.2667   5
   8  10   5 200.543 109.466   5
   8  10   6 214.501 102.428   5
   8  10   7 4974.65 444.708   3
   8  10   8 1559.02 204.554   3
   8  10   9 540.888 93.2234   3
   8  10  10 362.973 63.9030   3
   8  11  -6 387.110 55.1400   3
   8  11  -5 473.032 66.1399   3
   8  11  -4 145.749 44.3360   3
   8  11  -3 139.246 49.1331   3
   8  11  -2 217.378 59.1487   3
   8  11  -1 322.085 70.7400   3
   8  11   0 1001.98 118.867   3
   8  11   1 428.912 90.8736   3
   8  11   2 293.568 104.787   5
   8  11   2 486.204 113.102   3
   8  11   3 262.703 99.1493   5
   8  11   3 390.127 123.169   3
   8  11   4 298.739 105.087   5
   8  11   4 560.102 155.655   3
   8  11   5 869.307 150.697   5
   8  11   5 1547.03 218.307   3
   8  11   6 1574.64 214.571   3
   8  11   7 315.934 105.306   3
   8  11   8 143.782 64.5973   3
   8  11   9 546.909 78.6393   3
   8  12  -4 138.898 37.2448   3
   8  12  -3 1899.77 121.115   3
   8  12  -2 33.2491 32.6426   3
   8  12  -1 409.906 67.4015   3
   8  12   0 185.650 56.0778   3
   8  12   1 520.126 83.0622   3
   8  12   2 44.3152 49.9168   3
   8  12   3 3338.50 205.934   3
   8  12   4 309.772 83.8353   3
   8  12   5 385.624 89.4029   3
   8  12   6 1093.17 118.053   3
   8  12   7 527.814 82.5188   3
   8  12   8 164.326 48.9102   3
   8  13  -2 741.874 67.1344   3
   8  13  -1 999.430 81.3294   3
   8  13   0 2219.30 126.362   3
   8  13   1 1223.10 98.3055   3
   8  13   2 1024.52 94.0920   3
   8  13   3 281.884 58.4791   3
   8  13   4 38.9255 37.4573   3
   8  13   5 32.9098 35.8074   3
   9   0   0-10.1219 43.3286   3
   9   0  -1 113.965 55.5519   3
   9   0   1 113.639 50.1521   3
   9   0  -2 0.41322 50.6803   3
   9   0   2 14.4856 39.4367   3
   9   0  -3 80.8278 61.7813   3
   9   0   3 120.953 46.7281   3
   9   0   4 384.077 66.3782   3
   9   0  -4 436.643 96.9052   3
   9   0  -5 3305.80 226.760   3
   9   0  -6 90.4394 82.6123   3
   9   0  -7 3316.87 238.579   3
   9   0  -8 540.045 111.348   3
   9   0  -9 47.5346 64.7975   3
   9   0 -10 701.021 124.582   3
   9   1 -10 323.885 89.4487   3
   9   1  -9 3394.94 242.028   3
   9   1  -8 3350.29 238.053   3
   9   1  -7 690.748 119.867   3
   9   1  -6 273.728 87.5703   3
   9   1  -5 1054.06 133.564   3
   9   1  -4 1978.53 171.757   3
   9  -1   3 993.112 98.9779   3
   9   1  -3 1187.59 133.609   3
   9  -1   2 1074.48 109.225   3
   9   1  -2 1296.41 131.187   3
   9  -1   1 141.242 54.9358   3
   9   1  -1 113.128 57.9053   3
   9  -1   0 1242.69 124.211   3
   9   1   0 1339.71 129.243   3
   9  -1  -1 121.520 58.7272   3
   9   1   1 118.995 51.5598   3
   9  -1  -2 1043.95 124.725   3
   9   1   2 1093.87 110.364   3
   9  -1  -3 1062.54 129.140   3
   9   1   3 1070.56 106.544   3
   9  -1  -4 1797.31 167.487   3
   9   1   4 2077.22 137.823   3
   9  -1  -5 1077.60 136.419   3
   9   1   5 1186.44 103.853   3
   9  -1  -6 221.123 89.0202   3
   9  -1  -7 626.120 129.495   3
   9  -1  -8 2989.88 231.917   3
   9  -1  -9 3088.17 239.315   3
   9   2 -11 691.357 114.289   3
   9   2 -10 768.626 118.319   3
   9   2  -9 231.879 76.4722   3
   9   2  -8 1297.50 147.203   3
   9   2  -7 1017.19 129.633   3
   9   2  -6 3958.28 243.961   3
   9   2  -5 1959.60 176.286   3
   9   2  -4 991.606 125.403   3
   9   2  -3 457.598 89.5569   3
   9  -2   2 3819.26 198.288   3
   9   2  -2 4472.73 238.169   3
   9  -2   1 36.6824 40.3049   3
   9   2  -1 54.9177 51.0929   3
   9  -2   0 46.4173 47.0630   3
   9   2   0 40.4080 45.9870   3
   9  -2  -1 28.7076 51.3138   3
   9   2   1 87.0787 52.2766   3
   9  -2  -2 3961.31 226.805   3
   9   2   2 4625.84 219.381   3
   9  -2  -3 356.846 85.7018   3
   9   2   3 401.956 73.2261   3
   9  -2  -4 881.596 127.180   3
   9   2   4 1109.12 106.070   3
   9  -2  -5 1794.51 172.666   3
   9   2   5 2014.39 136.056   3
   9  -2  -6 3566.91 246.236   3
   9  -2  -7 954.352 145.935   3
   9  -2  -8 1242.39 161.265   3
   9   3 -11 231.065 75.0294   3
   9   3 -10 27.8042 59.4807   3
   9   3  -9 268.584 80.8035   3
   9   3  -8 785.119 117.595   3
   9   3  -7 1415.16 151.018   3
   9   3  -6 314.845 82.9096   3
   9   3  -5 3696.08 232.941   3
   9   3  -4 1931.79 166.796   3
   9   3  -3 428.664 89.3319   3
   9  -3   2 951.775 100.129   3
   9   3  -2 1134.59 129.401   3
   9  -3   1-9.25320 43.6296   3
   9   3  -1 7.44240 50.6867   3
   9  -3   0 1322.83 131.801   3
   9   3   0 2005.76 157.585   3
   9  -3  -1 38.5924 48.8020   3
   9   3   1 29.0931 49.3244   3
   9  -3  -2 884.641 117.359   3
   9   3   2 1148.68 120.240   3
   9  -3  -3 307.431 82.2470   3
   9   3   3 384.915 73.9295   3
   9  -3  -4 1619.00 164.730   3
   9   3   4 2146.83 151.375   3
   9  -3  -5 2708.87 213.713   3
   9   3   5 4008.42 198.050   3
   9   3   6 409.590 67.4574   3
   9  -3  -6 268.027 98.1279   3
   9  -3  -7 1211.40 159.912   3
   9   4 -11 58.1008 53.1988   3
   9   4 -10 562.320 98.6276   3
   9   4  -9 101.036 61.8279   3
   9   4  -8 169.600 66.4303   3
   9   4  -7 2660.74 199.154   3
   9   4  -6 969.328 125.260   3
   9   4  -5 792.625 115.740   3
   9   4  -4 1914.49 165.010   3
   9   4  -3 253.022 78.8841   3
   9   4  -2 1932.19 164.950   3
   9  -4   1 739.024 95.9536   3
   9   4  -1 959.019 119.192   3
   9  -4   0 2516.57 173.650   3
   9   4   0 3802.70 221.684   3
   9  -4  -1 634.029 99.5808   3
   9   4   1 1098.18 120.178   3
   9  -4  -2 1423.85 146.004   3
   9   4   2 1984.07 155.362   3
   9  -4  -3 120.939 67.3324   3
   9   4   3 145.565 58.0627   3
   9  -4  -4 1355.70 151.552   3
   9   4   4 2076.31 150.413   3
   9   4   5 861.517 97.6875   3
   9   4   6 1261.18 111.989   3
   9   4   7 3657.45 178.399   3
   9   5 -11 734.542 94.0659   3
   9   5 -10 1457.45 135.165   3
   9   5  -9 493.069 90.4026   3
   9   5  -8 466.849 88.3092   3
   9   5  -7 227.741 67.7223   3
   9   5  -6 1681.04 155.707   3
   9   5  -5 919.693 117.988   3
   9   5  -4 2274.47 178.155   3
   9   5  -3 9120.78 350.796   3
   9   5  -2 322.233 81.7775   3
   9   5  -1 2245.71 176.447   3
   9   5   0 57.4095 56.2061   3
   9   5   1 2399.79 174.980   3
   9   5   2 493.474 91.1261   3
   9   5   3 9953.07 335.302   3
   9   5   4 2436.75 165.434   3
   9   5   5 1121.55 112.561   3
   9   5   6 2279.71 150.970   3
   9   5   7 366.122 64.1489   3
   9   6 -10 584.915 84.4061   3
   9   6  -9 856.724 104.961   3
   9   6  -8 1801.99 150.970   3
   9   6  -7 1681.38 152.121   3
   9   6  -6 1281.91 131.909   3
   9   6  -5 1501.21 142.774   3
   9   6  -4 1097.12 126.986   3
   9   6  -3 361.646 85.2702   3
   9   6  -2 529.167 97.8980   3
   9   6  -1 498.376 96.1388   3
   9   6   0 590.049 101.477   3
   9   6   1 539.002 96.3287   3
   9   6   2 494.394 94.0028   3
   9   6   3 431.418 85.8199   3
   9   6   4 1354.70 128.769   3
   9   6   5 2016.59 151.598   3
   9   6   6 1728.60 136.449   3
   9   6   7 2721.67 158.109   3
   9   6   8 2936.19 156.255   3
   9   7  -9 287.862 59.7053   3
   9   7  -8 340.087 69.6396   3
   9   7  -7 2316.55 166.619   3
   9   7  -6 344.115 75.8346   3
   9   7  -5 665.242 97.1354   3
   9   7  -4 849.264 108.326   3
   9   7  -3 637.761 98.8031   3
   9   7  -2 574.143 99.4894   3
   9   7  -1 1421.20 142.370   3
   9   7   0 286.670 74.8760   3
   9   7   1 1525.14 148.255   3
   9   7   2 578.381 98.5528   3
   9   7   3 720.410 104.631   3
   9   7   4 918.715 111.427   3
   9   7   5 920.571 107.779   3
   9   7   6 515.755 84.2758   3
   9   7   7 3850.29 193.230   3
   9   7   8 591.605 76.7676   3
   9   8  -8 226.604 56.4068   3
   9   8  -7 186.392 56.2317   3
   9   8  -6 694.174 92.8601   3
   9   8  -5 61.7571 45.8611   3
   9   8  -4 119.469 53.1484   3
   9   8  -3 295.195 75.8397   3
   9   8  -2 1128.69 126.518   3
   9   8  -1 1175.37 128.162   3
   9   8   0 233.978 77.8219   3
   9   8   1 1173.01 127.361   3
   9   8   2 1193.96 130.070   3
   9   8   3 329.837 78.3958   3
   9   8   4 154.444 68.4190   3
   9   8   5 58.0434 49.9432   3
   9   8   6 1044.68 109.318   3
   9   8   7 354.009 69.0443   3
   9   8   8 379.010 61.8686   3
   9   9  -7 1.18754 28.1062   3
   9   9  -6 229.231 52.9879   3
   9   9  -5 29.1081 35.9242   3
   9   9  -4 154.845 53.2877   3
   9   9  -3 548.981 87.1418   3
   9   9  -2 45.8117 47.9099   3
   9   9  -1 531.312 88.8409   3
   9   9   0 912.277 108.685   3
   9   9   1 543.455 89.9928   3
   9   9   2 93.8934 61.1443   3
   9   9   3 692.053 97.9166   3
   9   9   4 249.337 68.3760   3
   9   9   5 53.6043 48.9314   3
   9   9   6 372.756 70.7620   3
   9   9   7 80.3810 47.3043   3
   9   9   8 557.887 71.5599   3
   9  10  -5 751.406 79.8764   3
   9  10  -4 981.377 94.9473   3
   9  10  -3 78.9164 42.9009   3
   9  10  -2 37.1800 36.8472   3
   9  10  -1 1576.58 131.317   3
   9  10   0 319.463 69.8594   3
   9  10   1 1724.76 137.176   3
   9  10   2 84.1142 55.5773   3
   9  10   3 20.7464 45.1657   3
   9  10   4 1472.18 128.424   3
   9  10   5 1110.00 108.384   3
   9  10   6 608.310 80.3807   3
   9  10   7 2368.58 135.860   3
   9  11  -3 68.3848 33.9637   3
   9  11  -2 1363.74 105.741   3
   9  11  -1 2363.87 144.318   3
   9  11   0 1739.01 128.522   3
   9  11   1 2586.51 154.108   3
   9  11   2 1559.60 122.369   3
   9  11   3 65.3453 41.1970   3
   9  11   4 1067.63 97.4093   3
   9  11   5 218.026 52.7409   3
  10   0   0 741.748 99.3954   3
  10   0  -1 1176.10 125.922   3
  10   0   1 1210.26 119.578   3
  10   0  -2 591.347 97.9345   3
  10   0   2 585.825 84.4423   3
  10   0  -3 291.254 86.5759   3
  10   0   3 280.923 62.2123   3
  10   0  -4 215.101 77.8768   3
  10   0  -5 86.9412 66.3503   3
  10   0  -6 858.014 125.433   3
  10   0  -7 259.678 81.8501   3
  10   0  -8 144.552 66.3600   3
  10   1  -9 121.561 61.1888   3
  10   1  -8 490.460 99.5073   3
  10   1  -7 1181.81 140.326   3
  10   1  -6 202.855 79.4288   3
  10   1  -5 306.618 85.8921   3
  10   1  -4 897.563 119.301   3
  10   1  -3 579.910 103.434   3
  10  -1   2 1158.92 112.109   3
  10   1  -2 1470.60 140.701   3
  10   1  -1 589.975 96.4267   3
  10  -1   1 424.863 74.9950   3
  10  -1   0 97.8744 49.9277   3
  10   1   0 129.428 58.4905   3
  10   1   1 530.050 84.8993   3
  10  -1  -1 459.469 86.4980   3
  10  -1  -2 1198.66 129.081   3
  10   1   2 1386.74 122.375   3
  10  -1  -3 567.435 100.554   3
  10   1   3 575.479 81.2136   3
  10  -1  -4 771.745 114.205   3
  10   1   4 900.174 94.0622   3
  10  -1  -5 273.362 82.9624   3
  10  -1  -6 173.788 76.1269   3
  10  -1  -7 1026.14 131.844   3
  10   2  -9 446.955 86.2337   3
  10   2  -8 372.461 84.7553   3
  10   2  -7 203.216 76.1738   3
  10   2  -6 247.636 77.9368   3
  10   2  -5 2056.52 176.253   3
  10   2  -4 433.302 95.3205   3
  10   2  -3 526.540 97.4757   3
  10  -2   2 909.192 96.7889   3
  10   2  -2 1124.04 127.262   3
  10  -2   1 55.1494 43.0657   3
  10   2  -1 31.4418 54.1392   3
  10  -2   0 879.180 104.643   3
  10   2   0 1304.06 129.794   3
  10  -2  -1 72.5712 60.3719   3
  10   2   1 26.3602 51.7693   3
  10  -2  -2 826.344 108.676   3
  10   2   2 1221.56 119.354   3
  10   2   3 518.099 78.8629   3
  10  -2  -3 397.859 89.5228   3
  10   2   4 470.365 74.7771   3
  10  -2  -4 339.484 87.6328   3
  10  -2  -5 1711.40 161.512   3
  10   3  -9 425.702 83.5242   3
  10   3  -8 536.155 92.6591   3
  10   3  -7 459.181 90.6529   3
  10   3  -6 566.857 99.4093   3
  10   3  -5 7.01928 55.0951   3
  10   3  -4 3351.84 214.579   3
  10   3  -3 141.625 68.0749   3
  10   3  -2 1914.66 161.050   3
  10   3  -1 35.8917 59.1738   3
  10  -3   0 27.8602 43.1668   3
  10   3   0 4.34780 50.5662   3
  10  -3  -1 56.6680 53.2451   3
  10   3   1 53.8312 48.5182   3
  10  -3  -2 1215.10 128.203   3
  10   3   2 2077.24 151.863   3
  10   3   3 165.513 54.4817   3
  10   3   4 4110.21 197.521   3
  10   3   5 6.40099 36.3706   3
  10   4  -9 30.4294 43.2922   3
  10   4  -8 1366.50 135.145   3
  10   4  -7 461.319 87.7647   3
  10   4  -6 404.473 84.9846   3
  10   4  -5 1342.26 136.820   3
  10   4  -4 1418.09 140.671   3
  10   4  -3 912.890 120.156   3
  10   4  -2 72.6525 59.6328   3
  10   4  -1 2003.46 160.462   3
  10   4   0 380.036 81.1235   3
  10   4   1 2205.84 162.844   3
  10   4   2 58.2055 50.9362   3
  10   4   3 1122.82 112.637   3
  10   4   4 1626.61 128.141   3
  10   4   5 1669.18 123.361   3
  10   4   6 601.347 75.0400   3
  10   5  -9 129.607 49.0256   3
  10   5  -8 546.600 85.1776   3
  10   5  -7 107.605 52.1562   3
  10   5  -6 851.602 105.625   3
  10   5  -5 110.000 55.2255   3
  10   5  -4 866.322 113.654   3
  10   5  -3 915.270 114.930   3
  10   5  -2 20.0610 55.4271   3
  10   5  -1 1298.03 132.557   3
  10   5   0 393.670 81.8474   3
  10   5   1 1319.21 127.143   3
  10   5   2-1.79053 46.3734   3
  10   5   3 1003.44 110.114   3
  10   5   4 1027.75 103.841   3
  10   5   5 209.722 55.8714   3
  10   5   6 1194.12 99.4201   3
  10   6  -8 107.603 43.0152   3
  10   6  -7 267.997 65.2193   3
  10   6  -6 429.074 78.6112   3
  10   6  -5 104.196 50.4658   3
  10   6  -4 526.149 89.7157   3
  10   6  -3 1384.10 133.891   3
  10   6  -2 104.580 57.1836   3
  10   6  -1 130.113 57.2880   3
  10   6   0 1121.41 119.124   3
  10   6   1 118.224 56.2957   3
  10   6   2 80.7450 55.0478   3
  10   6   3 1478.44 128.991   3
  10   6   4 590.617 83.8591   3
  10   6   5 69.2018 45.2347   3
  10   6   6 575.161 74.0506   3
  10   7  -7 321.945 60.4443   3
  10   7  -6 225.564 58.9321   3
  10   7  -5 57.8918 42.2726   3
  10   7  -4 110.936 51.1466   3
  10   7  -3 177.172 58.2991   3
  10   7  -2 590.439 91.7566   3
  10   7  -1 146.172 59.2073   3
  10   7   0 55.4357 53.8583   3
  10   7   1 155.210 61.8983   3
  10   7   2 651.616 91.9881   3
  10   7   3 235.232 64.1315   3
  10   7   4 160.373 53.7495   3
  10   7   5 95.7427 45.9023   3
  10   7   6 270.079 55.8049   3
  10   8  -5 3370.62 173.535   3
  10   8  -4 162.329 51.8917   3
  10   8  -3 35.4432 41.8982   3
  10   8  -2 696.519 91.8078   3
  10   8  -1 217.152 63.8200   3
  10   8   0-41.1785 51.1763   3
  10   8   1 252.469 65.0612   3
  10   8   2 865.979 99.7520   3
  10   8   3 51.9773 45.2481   3
  10   8   4 134.531 51.8030   3
  10   8   5 5068.38 200.765   3
  10   9  -3 217.174 52.4301   3
  10   9  -2 220.222 53.4753   3
  10   9  -1 455.821 70.9167   3
  10   9   0 1854.01 132.698   3
  10   9   1 483.550 73.7298   3
  10   9   2 268.545 58.9471   3
  10   9   3 312.867 61.0036   3
  11   0   0-33.0172 43.2687   3
  11   0   1 1608.76 119.673   3
  11   0  -1 1537.55 127.733   3
  11   0  -2 2029.71 148.476   3
  11   0  -3 77.5480 53.9068   3
  11   0  -4 45.1528 49.4588   3
  11   1  -5 139.586 57.4660   3
  11   1  -4 638.922 95.9820   3
  11   1  -3 696.008 99.4163   3
  11   1  -2 194.938 64.4367   3
  11   1  -1 117.414 55.1859   3
  11   1   0 9.95569 42.6572   3
  11   1   1 111.909 48.8019   3
  11   1   2 264.116 57.2973   3
  11   2  -6 51.4843 46.5040   3
  11   2  -5 485.026 83.7703   3
  11   2  -4 252.496 68.5157   3
  11   2  -3 257.897 66.6871   3
  11   2  -2 58.3363 47.1915   3
  11   2  -1 125.768 55.0556   3
  11   2   0 181.349 58.1934   3
  11   2   1 65.7658 45.0514   3
  11   2   2 26.9114 39.5286   3
  11   3  -6 112.419 48.0765   3
  11   3  -5 243.098 63.2037   3
  11   3  -4 551.442 86.9475   3
  11   3  -3 1506.83 132.392   3
  11   3  -2 2717.37 172.894   3
  11   3  -1 35.7295 47.0659   3
  11   3   0 741.516 92.8216   3
  11   3   1 33.3370 45.2524   3
  11   3   2 2796.42 156.623   3
  11   4  -5 49.9512 42.8706   3
  11   4  -4 92.7557 46.8062   3
  11   4  -3 1066.18 110.824   3
  11   4  -2 182.794 59.7545   3
  11   4  -1 1319.64 119.780   3
  11   4   0 34.2486 44.1787   3
  11   4   1 1381.92 118.340   3
  11   4   2 207.227 55.1495   3
  11   5  -3 353.511 68.6972   3
  11   5  -2 403.579 75.7889   3
  11   5  -1 906.603 99.4435   3
  11   5   0 75.3279 46.3751   3
  11   5   1 891.308 96.5395   3
   0   0   0    0.00    0.00   0
TITL 3a in P2(1)2(1)2(1)
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 1.54184   9.294595  15.399593  20.176621  90.0000  90.0000  90.0000
ZERR    1.00   0.000302   0.000561   0.000732   0.0000   0.0000   0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM  x+1/2,-y+1/2,-z
SFAC C H O
UNIT 116.00 160.00 36.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              21807
_shelx_res_file
;
TITL 3.res in P2(1)2(1)2(1)
    3a.res
    created by SHELXL-2018/3 at 23:26:20 on 04-May-2021
REM Old TITL 3 in P212121 #19
REM SHELXT solution in P2(1)2(1)2(1)
REM R1 0.190, Rweak 0.037, Alpha 0.005, Orientation as input
REM Flack x = -0.142 ( 0.359 ) from Parsons' quotients
REM Formula found by SHELXT: C29 N O7 Cl
CELL 1.542 9.302 15.412 20.191 90 90 90
ZERR 4 0.003 0.006 0.008 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H O
UNIT 116 160 36
EQIV $1 1-X,0.5+Y,0.5-Z
EQIV $2 -0.5+X,1.5-Y,1-Z
L.S. 10
PLAN  10
TEMP 20
BOND $H
htab 1.9
HTAB O8 O2_$1
HTAB O7 O8_$2
list 4
fmap 2
ACTA 51
MORE -1
CONF
WGHT    0.200000
FVAR       4.11848
O1    3    0.116018    0.273359    0.487589    11.00000    0.03326    0.07300 =
         0.04046   -0.00173    0.00389   -0.01891
O5    3    0.444357    0.344156    0.335762    11.00000    0.03568    0.06437 =
         0.03750    0.00289    0.00330   -0.00066
O9    3    0.629070    0.414968    0.383783    11.00000    0.03567    0.08066 =
         0.04912    0.00939   -0.00108   -0.01548
O8    3    1.027999    0.804157    0.292022    11.00000    0.08031    0.06983 =
         0.06326    0.01761   -0.02289   -0.01651
AFIX 147
H40   2    0.996908    0.836900    0.263394    11.00000   -1.50000
AFIX   0
O4    3    0.819189    0.691803    0.354980    11.00000    0.05157    0.08396 =
         0.04101    0.00722    0.00778    0.01442
O6    3    0.610105    0.499151    0.605617    11.00000    0.09449    0.10088 =
         0.07886    0.02411   -0.05300   -0.04072
O3    3    0.445091    0.517809    0.526672    11.00000    0.03479    0.05875 =
         0.04752   -0.00122   -0.00882   -0.00839
O7   3    0.693106    0.669997    0.594593    11.00000    0.06984    0.10570 =
         0.05840   -0.03321    0.01760   -0.04409
AFIX 147
H39   2    0.654210    0.670235    0.631038    11.00000   -1.50000
AFIX   0
O2    3    0.100956    0.381611    0.325872    11.00000    0.04097    0.08669 =
         0.03784    0.00032   -0.01395   -0.00236
C5    1    0.266712    0.406234    0.499050    11.00000    0.02406    0.05507 =
         0.03309   -0.00080   -0.00504    0.00047
C10   1    0.229880    0.313859    0.524045    11.00000    0.02961    0.05734 =
         0.03615    0.00197    0.00294   -0.00482
AFIX  13
H10   2    0.316100    0.277728    0.519881    11.00000   -1.20000
AFIX   0
C9    1    0.182855    0.313019    0.595972    11.00000    0.03560    0.07491 =
         0.03610    0.00734   -0.00004   -0.01094
AFIX  43
H9    2    0.185959    0.260368    0.618428    11.00000   -1.20000
AFIX   0
C8    1    0.138103    0.381418    0.628707    11.00000    0.03346    0.08912 =
         0.04083   -0.00004    0.00460   -0.00256
C7    1    0.134541    0.470262    0.598434    11.00000    0.04943    0.08437 =
         0.05049   -0.01618    0.00417    0.01509
AFIX  23
H7    2    0.212397    0.504623    0.616696    11.00000   -1.20000
H8    2    0.044767    0.498355    0.610164    11.00000   -1.20000
AFIX   0
C6    1    0.148611    0.468031    0.523046    11.00000    0.03562    0.07318 =
         0.04432   -0.00565   -0.00163    0.00732
AFIX  23
H6    2    0.169475    0.526086    0.507177    11.00000   -1.20000
H5    2    0.057494    0.450213    0.504050    11.00000   -1.20000
AFIX   0
C15   1    0.092264    0.376781    0.700073    11.00000    0.07251    0.11890 =
         0.04209   -0.00461    0.01188   -0.00505
AFIX 137
H18   2    0.106251    0.318860    0.716334    11.00000   -1.50000
H19   2   -0.007506    0.392031    0.703596    11.00000   -1.50000
H20   2    0.148797    0.416494    0.725830    11.00000   -1.50000
AFIX   0
C4    1    0.278071    0.404342    0.420640    11.00000    0.02477    0.05288 =
         0.03347    0.00177   -0.00468   -0.00315
C3    1    0.381098    0.329112    0.400975    11.00000    0.03021    0.05955 =
         0.03332    0.00599    0.00433   -0.00097
AFIX  13
H4    2    0.456412    0.321639    0.434432    11.00000   -1.20000
AFIX   0
C2    1    0.289440    0.247982    0.395843    11.00000    0.04569    0.05558 =
         0.04729   -0.00220    0.00957   -0.00538
AFIX  23
H3    2    0.325979    0.203022    0.424943    11.00000   -1.20000
H2    2    0.289369    0.226140    0.350788    11.00000   -1.20000
AFIX   0
C1    1    0.137726    0.274833    0.416618    11.00000    0.03109    0.06852 =
         0.03964   -0.00427    0.00162   -0.01814
AFIX  13
H1    2    0.064181    0.241008    0.393355    11.00000   -1.20000
AFIX   0
C11   1    0.136443    0.367815    0.395651    11.00000    0.02792    0.07118 =
         0.03283   -0.00255   -0.00728   -0.00549
C12   1    0.005403    0.416264    0.376336    11.00000    0.03117    0.09298 =
         0.05249   -0.00401   -0.01417    0.01223
AFIX  23
H12   2   -0.086756    0.387974    0.382581    11.00000   -1.20000
H11   2    0.004807    0.478567    0.383133    11.00000   -1.20000
AFIX   0
C13   1    0.314278    0.492902    0.390620    11.00000    0.03861    0.05591 =
         0.04561    0.00618   -0.00710    0.00049
AFIX 137
H13   2    0.410265    0.509081    0.402971    11.00000   -1.50000
H14   2    0.247744    0.535526    0.406821    11.00000   -1.50000
H15   2    0.307528    0.489630    0.343241    11.00000   -1.50000
AFIX   0
C26   1    0.570250    0.388287    0.335234    11.00000    0.03494    0.05749 =
         0.04896    0.00306    0.00939    0.00106
C25   1    0.622231    0.398078    0.265808    11.00000    0.05217    0.06554 =
         0.04387   -0.00039    0.01353   -0.00504
AFIX  43
H31   2    0.598031    0.355482    0.235147    11.00000   -1.20000
AFIX   0
C24   1    0.701792    0.465007    0.245548    11.00000    0.05116    0.07343 =
         0.04228    0.00480    0.00998   -0.00029
AFIX  43
H30   2    0.734023    0.462248    0.201998    11.00000   -1.20000
AFIX   0
C23   1    0.744309    0.540772    0.282044    11.00000    0.04123    0.06910 =
         0.04313    0.00917    0.00351   -0.00179
AFIX  43
H29   2    0.727688    0.542171    0.327450    11.00000   -1.20000
AFIX   0
C22   1    0.805641    0.608134    0.254017    11.00000    0.04593    0.07115 =
         0.03980    0.01037    0.00042   -0.00371
AFIX  43
H28   2    0.828538    0.602330    0.209401    11.00000   -1.20000
AFIX   0
C21   1    0.842963    0.692943    0.285312    11.00000    0.04975    0.06800 =
         0.03900    0.00967    0.00172    0.00176
AFIX  13
H27   2    0.782251    0.738141    0.265737    11.00000   -1.20000
AFIX   0
C28   1    1.000941    0.716853    0.273336    11.00000    0.05954    0.06802 =
         0.04368    0.00986    0.00694   -0.01368
AFIX  13
H35   2    1.022230    0.710209    0.226072    11.00000   -1.20000
AFIX   0
C29   1    1.101095    0.659041    0.312391    11.00000    0.05136    0.08006 =
         0.08084    0.00767    0.00491    0.00351
AFIX 137
H36   2    1.197581    0.680668    0.308900    11.00000   -1.50000
H38   2    1.096988    0.601105    0.295030    11.00000   -1.50000
H37   2    1.072340    0.658622    0.358053    11.00000   -1.50000
AFIX   0
C20   1    0.698060    0.736325    0.378131    11.00000    0.07329    0.08023 =
         0.07767    0.01685    0.02533    0.01511
AFIX  23
H26   2    0.612231    0.712286    0.357938    11.00000   -1.20000
H25   2    0.704638    0.796976    0.365662    11.00000   -1.20000
AFIX   0
C19   1    0.687248    0.728897    0.453043    11.00000    0.07436    0.06729 =
         0.07752   -0.00905    0.03786   -0.00286
AFIX  23
H24   2    0.773092    0.753899    0.472527    11.00000   -1.20000
H23   2    0.605803    0.763021    0.467929    11.00000   -1.20000
AFIX   0
C18   1    0.670309    0.637702    0.478433    11.00000    0.04116    0.06481 =
         0.04927   -0.00570    0.00993   -0.00240
AFIX  13
H22   2    0.606637    0.606921    0.447720    11.00000   -1.20000
AFIX   0
C17   1    0.598316    0.635869    0.547509    11.00000    0.04319    0.06393 =
         0.04896   -0.01244    0.00899   -0.01297
AFIX  13
H21   2    0.511966    0.672257    0.546192    11.00000   -1.20000
AFIX   0
C16   1    0.554740    0.544893    0.564471    11.00000    0.04683    0.07245 =
         0.03878   -0.00374   -0.00619   -0.01561
C14   1    0.410947    0.427489    0.532366    11.00000    0.02780    0.05579 =
         0.04048    0.00200   -0.00769    0.00027
AFIX  23
H16   2    0.406303    0.411712    0.578824    11.00000   -1.20000
H17   2    0.486538    0.393422    0.511897    11.00000   -1.20000
AFIX   0
C27   1    0.812464    0.586700    0.481813    11.00000    0.06018    0.11299 =
         0.06040    0.00909    0.01586    0.02753
AFIX 137
H34   2    0.873613    0.611882    0.514942    11.00000   -1.50000
H33   2    0.859594    0.589071    0.439554    11.00000   -1.50000
H32   2    0.792810    0.527350    0.493052    11.00000   -1.50000
AFIX   0
HKLF 4
REM  3.res in P2(1)2(1)2(1)
REM wR2 = 0.1594, GooF = S = 1.048, Restrained GooF = 1.048 for all data
REM R1 = 0.0856 for 4285 Fo > 4sig(Fo) and 0.0929 for all 5037 data
REM 349 parameters refined using 0 restraints
END
WGHT      0.1800      0.0798
REM Instructions for potential hydrogen bonds
HTAB O8 O2_$1
HTAB O7 O8_$2
REM Highest difference peak  0.338,  deepest hole -0.338,  1-sigma level  0.073
Q1    1   0.0841  0.3326  0.4040  11.00000  0.05    0.34
Q2    1   0.9717  0.7674  0.3003  11.00000  0.05    0.32
Q3    1   0.1944  0.3198  0.3955  11.00000  0.05    0.31
Q4    1   0.3872  0.4759  0.5281  11.00000  0.05    0.31
Q5    1   0.2880  0.3597  0.5038  11.00000  0.05    0.31
Q6    1   0.3343  0.3013  0.4127  11.00000  0.05    0.31
Q7    1   0.5229  0.5854  0.5448  11.00000  0.05    0.30
Q8    1   0.7523  0.6609  0.3652  11.00000  0.05    0.29
Q9    1   0.0680  0.2180  0.5022  11.00000  0.05    0.29
Q10   1   0.4291  0.5916  0.5271  11.00000  0.05    0.29
;
_shelx_res_checksum              46197
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
O O1 0.1160(4) 0.2734(3) 0.4876(2) 0.0489(9) Uani d 1 . .
O O5 0.4444(4) 0.3442(2) 0.33576(19) 0.0459(8) Uani d 1 . .
O O9 0.6291(4) 0.4150(3) 0.3838(2) 0.0552(10) Uani d 1 . .
O O8 1.0280(6) 0.8042(3) 0.2920(3) 0.0711(13) Uani d 1 . .
H H40 0.996908 0.836900 0.263394 0.107 Uiso calc 1 . .
O O4 0.8192(5) 0.6918(3) 0.3550(2) 0.0588(11) Uani d 1 . .
O O6 0.6101(7) 0.4992(4) 0.6056(3) 0.0914(19) Uani d 1 . .
O O3 0.4451(4) 0.5178(2) 0.5267(2) 0.0470(8) Uani d 1 . .
O O7 0.6931(6) 0.6700(4) 0.5946(3) 0.0780(16) Uani d 1 . .
H H39 0.654210 0.670235 0.631038 0.117 Uiso calc 1 . .
O O2 0.1010(4) 0.3816(3) 0.3259(2) 0.0552(10) Uani d 1 . .
C C5 0.2667(5) 0.4062(3) 0.4991(2) 0.0374(10) Uani d 1 . .
C C10 0.2299(5) 0.3139(3) 0.5240(3) 0.0410(10) Uani d 1 . .
H H10 0.316100 0.277728 0.519881 0.049 Uiso calc 1 . .
C C9 0.1829(6) 0.3130(4) 0.5960(3) 0.0489(12) Uani d 1 . .
H H9 0.185959 0.260368 0.618428 0.059 Uiso calc 1 . .
C C8 0.1381(6) 0.3814(5) 0.6287(3) 0.0545(14) Uani d 1 . .
C C7 0.1345(7) 0.4703(5) 0.5984(3) 0.0614(16) Uani d 1 . .
H H7 0.212397 0.504623 0.616696 0.074 Uiso calc 1 . .
H H8 0.044767 0.498355 0.610164 0.074 Uiso calc 1 . .
C C6 0.1486(6) 0.4680(4) 0.5230(3) 0.0510(13) Uani d 1 . .
H H6 0.169475 0.526086 0.507177 0.061 Uiso calc 1 . .
H H5 0.057494 0.450213 0.504050 0.061 Uiso calc 1 . .
C C15 0.0923(9) 0.3768(6) 0.7001(4) 0.078(2) Uani d 1 . .
H H18 0.106251 0.318860 0.716334 0.117 Uiso calc 1 . .
H H19 -0.007506 0.392031 0.703596 0.117 Uiso calc 1 . .
H H20 0.148797 0.416494 0.725830 0.117 Uiso calc 1 . .
C C4 0.2781(5) 0.4043(3) 0.4206(3) 0.0370(9) Uani d 1 . .
C C3 0.3811(5) 0.3291(3) 0.4010(3) 0.0410(10) Uani d 1 . .
H H4 0.456412 0.321639 0.434432 0.049 Uiso calc 1 . .
C C2 0.2894(6) 0.2480(3) 0.3958(3) 0.0495(12) Uani d 1 . .
H H3 0.325979 0.203022 0.424943 0.059 Uiso calc 1 . .
H H2 0.289369 0.226140 0.350788 0.059 Uiso calc 1 . .
C C1 0.1377(5) 0.2748(4) 0.4166(3) 0.0464(12) Uani d 1 . .
H H1 0.064181 0.241008 0.393355 0.056 Uiso calc 1 . .
C C11 0.1364(5) 0.3678(4) 0.3957(3) 0.0440(11) Uani d 1 . .
C C12 0.0054(6) 0.4163(5) 0.3763(3) 0.0589(15) Uani d 1 . .
H H12 -0.086756 0.387974 0.382581 0.071 Uiso calc 1 . .
H H11 0.004807 0.478567 0.383133 0.071 Uiso calc 1 . .
C C13 0.3143(6) 0.4929(3) 0.3906(3) 0.0467(11) Uani d 1 . .
H H13 0.410265 0.509081 0.402971 0.070 Uiso calc 1 . .
H H14 0.247744 0.535526 0.406821 0.070 Uiso calc 1 . .
H H15 0.307528 0.489630 0.343241 0.070 Uiso calc 1 . .
C C26 0.5702(6) 0.3883(3) 0.3352(3) 0.0471(12) Uani d 1 . .
C C25 0.6222(7) 0.3981(4) 0.2658(3) 0.0539(13) Uani d 1 . .
H H31 0.598031 0.355482 0.235147 0.065 Uiso calc 1 . .
C C24 0.7018(6) 0.4650(4) 0.2455(3) 0.0556(13) Uani d 1 . .
H H30 0.734023 0.462248 0.201998 0.067 Uiso calc 1 . .
C C23 0.7443(6) 0.5408(4) 0.2820(3) 0.0512(12) Uani d 1 . .
H H29 0.727688 0.542171 0.327450 0.061 Uiso calc 1 . .
C C22 0.8056(6) 0.6081(4) 0.2540(3) 0.0523(12) Uani d 1 . .
H H28 0.828538 0.602330 0.209401 0.063 Uiso calc 1 . .
C C21 0.8430(7) 0.6929(4) 0.2853(3) 0.0523(13) Uani d 1 . .
H H27 0.782251 0.738141 0.265737 0.063 Uiso calc 1 . .
C C28 1.0009(7) 0.7169(4) 0.2733(3) 0.0571(14) Uani d 1 . .
H H35 1.022230 0.710209 0.226072 0.068 Uiso calc 1 . .
C C29 1.1011(7) 0.6590(5) 0.3124(4) 0.0708(19) Uani d 1 . .
H H36 1.197581 0.680668 0.308900 0.106 Uiso calc 1 . .
H H38 1.096988 0.601105 0.295030 0.106 Uiso calc 1 . .
H H37 1.072340 0.658622 0.358053 0.106 Uiso calc 1 . .
C C20 0.6981(9) 0.7363(5) 0.3781(4) 0.077(2) Uani d 1 . .
H H26 0.612231 0.712286 0.357938 0.092 Uiso calc 1 . .
H H25 0.704638 0.796976 0.365662 0.092 Uiso calc 1 . .
C C19 0.6872(9) 0.7289(4) 0.4530(4) 0.073(2) Uani d 1 . .
H H24 0.773092 0.753899 0.472527 0.088 Uiso calc 1 . .
H H23 0.605803 0.763021 0.467929 0.088 Uiso calc 1 . .
C C18 0.6703(6) 0.6377(4) 0.4784(3) 0.0517(13) Uani d 1 . .
H H22 0.606637 0.606921 0.447720 0.062 Uiso calc 1 . .
C C17 0.5983(6) 0.6359(4) 0.5475(3) 0.0520(13) Uani d 1 . .
H H21 0.511966 0.672257 0.546192 0.062 Uiso calc 1 . .
C C16 0.5547(7) 0.5449(4) 0.5645(3) 0.0527(13) Uani d 1 . .
C C14 0.4109(5) 0.4275(3) 0.5324(3) 0.0414(10) Uani d 1 . .
H H16 0.406303 0.411712 0.578824 0.050 Uiso calc 1 . .
H H17 0.486538 0.393422 0.511897 0.050 Uiso calc 1 . .
C C27 0.8125(8) 0.5867(6) 0.4818(4) 0.078(2) Uani d 1 . .
H H34 0.873613 0.611882 0.514942 0.117 Uiso calc 1 . .
H H33 0.859594 0.589071 0.439554 0.117 Uiso calc 1 . .
H H32 0.792810 0.527350 0.493052 0.117 Uiso calc 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
O1 0.0333(16) 0.073(2) 0.040(2) -0.0189(16) 0.0039(17) -0.0017(17)
O5 0.0357(16) 0.0644(17) 0.0375(19) -0.0007(16) 0.0033(16) 0.0029(16)
O9 0.0357(17) 0.081(2) 0.049(2) -0.0155(18) -0.0011(19) 0.0094(19)
O8 0.080(3) 0.070(2) 0.063(3) -0.017(2) -0.023(3) 0.018(2)
O4 0.052(2) 0.084(2) 0.041(2) 0.014(2) 0.0078(19) 0.0072(19)
O6 0.094(4) 0.101(4) 0.079(4) -0.041(3) -0.053(4) 0.024(3)
O3 0.0348(15) 0.0587(17) 0.048(2) -0.0084(15) -0.0088(18) -0.0012(16)
O7 0.070(3) 0.106(3) 0.058(3) -0.044(3) 0.018(3) -0.033(3)
O2 0.0410(19) 0.087(2) 0.038(2) -0.0024(18) -0.0140(18) 0.0003(19)
C5 0.0241(18) 0.055(2) 0.033(2) 0.0005(18) -0.005(2) -0.0008(18)
C10 0.030(2) 0.057(2) 0.036(3) -0.0048(19) 0.003(2) 0.002(2)
C9 0.036(2) 0.075(3) 0.036(3) -0.011(2) 0.000(2) 0.007(2)
C8 0.033(2) 0.089(4) 0.041(3) -0.003(3) 0.005(2) 0.000(3)
C7 0.049(3) 0.084(4) 0.050(3) 0.015(3) 0.004(3) -0.016(3)
C6 0.036(2) 0.073(3) 0.044(3) 0.007(2) -0.002(3) -0.006(2)
C15 0.073(4) 0.119(6) 0.042(3) -0.005(4) 0.012(4) -0.005(4)
C4 0.0248(18) 0.053(2) 0.033(2) -0.0032(17) -0.005(2) 0.0018(19)
C3 0.030(2) 0.060(2) 0.033(2) -0.0010(19) 0.004(2) 0.0060(19)
C2 0.046(3) 0.056(2) 0.047(3) -0.005(2) 0.010(3) -0.002(2)
C1 0.031(2) 0.069(3) 0.040(3) -0.018(2) 0.002(2) -0.004(2)
C11 0.028(2) 0.071(3) 0.033(2) -0.005(2) -0.007(2) -0.003(2)
C12 0.031(2) 0.093(4) 0.052(3) 0.012(3) -0.014(3) -0.004(3)
C13 0.039(2) 0.056(2) 0.046(3) 0.000(2) -0.007(2) 0.006(2)
C26 0.035(2) 0.057(2) 0.049(3) 0.001(2) 0.009(3) 0.003(2)
C25 0.052(3) 0.066(2) 0.044(3) -0.005(2) 0.014(3) 0.000(2)
C24 0.051(3) 0.073(3) 0.042(3) 0.000(3) 0.010(3) 0.005(3)
C23 0.041(3) 0.069(3) 0.043(3) -0.002(2) 0.004(3) 0.009(2)
C22 0.046(3) 0.071(3) 0.040(3) -0.004(2) 0.000(3) 0.010(2)
C21 0.050(3) 0.068(3) 0.039(3) 0.002(3) 0.002(3) 0.010(2)
C28 0.060(3) 0.068(3) 0.044(3) -0.014(3) 0.007(3) 0.010(2)
C29 0.051(3) 0.080(4) 0.081(5) 0.004(3) 0.005(4) 0.008(4)
C20 0.073(5) 0.080(4) 0.078(5) 0.015(4) 0.025(4) 0.017(4)
C19 0.074(4) 0.067(3) 0.078(5) -0.003(3) 0.038(4) -0.009(3)
C18 0.041(3) 0.065(3) 0.049(3) -0.002(2) 0.010(3) -0.006(2)
C17 0.043(3) 0.064(3) 0.049(3) -0.013(2) 0.009(3) -0.012(2)
C16 0.047(3) 0.072(3) 0.039(3) -0.016(3) -0.006(3) -0.004(2)
C14 0.028(2) 0.056(2) 0.040(3) 0.0003(18) -0.008(2) 0.002(2)
C27 0.060(4) 0.113(5) 0.060(4) 0.028(4) 0.016(4) 0.009(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C10 O1 C1 . . 113.5(3) ?
C26 O5 C3 . . 115.8(4) ?
C28 O8 H40 . . 109.5 ?
C20 O4 C21 . . 116.7(5) ?
C16 O3 C14 . . 115.2(4) ?
C17 O7 H39 . . 109.5 ?
C12 O2 C11 . . 61.1(3) ?
C6 C5 C14 . . 110.8(4) ?
C6 C5 C10 . . 108.0(4) ?
C14 C5 C10 . . 104.3(4) ?
C6 C5 C4 . . 112.0(4) ?
C14 C5 C4 . . 112.5(4) ?
C10 C5 C4 . . 108.8(4) ?
O1 C10 C9 . . 106.0(4) ?
O1 C10 C5 . . 113.4(4) ?
C9 C10 C5 . . 112.6(4) ?
O1 C10 H10 . . 108.3 ?
C9 C10 H10 . . 108.3 ?
C5 C10 H10 . . 108.3 ?
C8 C9 C10 . . 124.5(5) ?
C8 C9 H9 . . 117.7 ?
C10 C9 H9 . . 117.7 ?
C9 C8 C7 . . 122.4(5) ?
C9 C8 C15 . . 122.3(7) ?
C7 C8 C15 . . 115.3(6) ?
C8 C7 C6 . . 112.6(5) ?
C8 C7 H7 . . 109.1 ?
C6 C7 H7 . . 109.1 ?
C8 C7 H8 . . 109.1 ?
C6 C7 H8 . . 109.1 ?
H7 C7 H8 . . 107.8 ?
C7 C6 C5 . . 113.0(5) ?
C7 C6 H6 . . 109.0 ?
C5 C6 H6 . . 109.0 ?
C7 C6 H5 . . 109.0 ?
C5 C6 H5 . . 109.0 ?
H6 C6 H5 . . 107.8 ?
C8 C15 H18 . . 109.5 ?
C8 C15 H19 . . 109.5 ?
H18 C15 H19 . . 109.5 ?
C8 C15 H20 . . 109.5 ?
H18 C15 H20 . . 109.5 ?
H19 C15 H20 . . 109.5 ?
C11 C4 C13 . . 112.9(4) ?
C11 C4 C3 . . 100.0(4) ?
C13 C4 C3 . . 115.3(4) ?
C11 C4 C5 . . 106.3(4) ?
C13 C4 C5 . . 113.2(4) ?
C3 C4 C5 . . 108.0(4) ?
O5 C3 C2 . . 107.2(4) ?
O5 C3 C4 . . 111.1(4) ?
C2 C3 C4 . . 106.6(4) ?
O5 C3 H4 . . 110.6 ?
C2 C3 H4 . . 110.6 ?
C4 C3 H4 . . 110.6 ?
C3 C2 C1 . . 106.1(4) ?
C3 C2 H3 . . 110.5 ?
C1 C2 H3 . . 110.5 ?
C3 C2 H2 . . 110.5 ?
C1 C2 H2 . . 110.5 ?
H3 C2 H2 . . 108.7 ?
O1 C1 C11 . . 107.1(4) ?
O1 C1 C2 . . 113.3(5) ?
C11 C1 C2 . . 100.9(4) ?
O1 C1 H1 . . 111.6 ?
C11 C1 H1 . . 111.6 ?
C2 C1 H1 . . 111.6 ?
O2 C11 C12 . . 59.2(4) ?
O2 C11 C1 . . 114.5(4) ?
C12 C11 C1 . . 124.4(5) ?
O2 C11 C4 . . 117.5(4) ?
C12 C11 C4 . . 127.9(5) ?
C1 C11 C4 . . 104.7(4) ?
O2 C12 C11 . . 59.8(3) ?
O2 C12 H12 . . 117.8 ?
C11 C12 H12 . . 117.8 ?
O2 C12 H11 . . 117.8 ?
C11 C12 H11 . . 117.8 ?
H12 C12 H11 . . 114.9 ?
C4 C13 H13 . . 109.5 ?
C4 C13 H14 . . 109.5 ?
H13 C13 H14 . . 109.5 ?
C4 C13 H15 . . 109.5 ?
H13 C13 H15 . . 109.5 ?
H14 C13 H15 . . 109.5 ?
O9 C26 O5 . . 124.2(5) ?
O9 C26 C25 . . 126.0(5) ?
O5 C26 C25 . . 109.8(5) ?
C24 C25 C26 . . 123.1(6) ?
C24 C25 H31 . . 118.4 ?
C26 C25 H31 . . 118.4 ?
C25 C24 C23 . . 128.6(6) ?
C25 C24 H30 . . 115.7 ?
C23 C24 H30 . . 115.7 ?
C22 C23 C24 . . 122.8(6) ?
C22 C23 H29 . . 118.6 ?
C24 C23 H29 . . 118.6 ?
C23 C22 C21 . . 127.7(6) ?
C23 C22 H28 . . 116.2 ?
C21 C22 H28 . . 116.2 ?
O4 C21 C22 . . 111.8(5) ?
O4 C21 C28 . . 107.9(5) ?
C22 C21 C28 . . 111.5(5) ?
O4 C21 H27 . . 108.5 ?
C22 C21 H27 . . 108.5 ?
C28 C21 H27 . . 108.5 ?
O8 C28 C29 . . 108.1(6) ?
O8 C28 C21 . . 110.8(6) ?
C29 C28 C21 . . 111.5(5) ?
O8 C28 H35 . . 108.8 ?
C29 C28 H35 . . 108.8 ?
C21 C28 H35 . . 108.8 ?
C28 C29 H36 . . 109.5 ?
C28 C29 H38 . . 109.5 ?
H36 C29 H38 . . 109.5 ?
C28 C29 H37 . . 109.5 ?
H36 C29 H37 . . 109.5 ?
H38 C29 H37 . . 109.5 ?
O4 C20 C19 . . 110.4(7) ?
O4 C20 H26 . . 109.6 ?
C19 C20 H26 . . 109.6 ?
O4 C20 H25 . . 109.6 ?
C19 C20 H25 . . 109.6 ?
H26 C20 H25 . . 108.1 ?
C18 C19 C20 . . 114.6(6) ?
C18 C19 H24 . . 108.6 ?
C20 C19 H24 . . 108.6 ?
C18 C19 H23 . . 108.6 ?
C20 C19 H23 . . 108.6 ?
H24 C19 H23 . . 107.6 ?
C19 C18 C27 . . 113.7(6) ?
C19 C18 C17 . . 111.7(5) ?
C27 C18 C17 . . 108.8(5) ?
C19 C18 H22 . . 107.5 ?
C27 C18 H22 . . 107.5 ?
C17 C18 H22 . . 107.5 ?
O7 C17 C16 . . 111.5(6) ?
O7 C17 C18 . . 109.4(5) ?
C16 C17 C18 . . 109.9(5) ?
O7 C17 H21 . . 108.7 ?
C16 C17 H21 . . 108.7 ?
C18 C17 H21 . . 108.7 ?
O6 C16 O3 . . 122.4(6) ?
O6 C16 C17 . . 126.1(5) ?
O3 C16 C17 . . 111.5(5) ?
O3 C14 C5 . . 111.5(4) ?
O3 C14 H16 . . 109.3 ?
C5 C14 H16 . . 109.3 ?
O3 C14 H17 . . 109.3 ?
C5 C14 H17 . . 109.3 ?
H16 C14 H17 . . 108.0 ?
C18 C27 H34 . . 109.5 ?
C18 C27 H33 . . 109.5 ?
H34 C27 H33 . . 109.5 ?
C18 C27 H32 . . 109.5 ?
H34 C27 H32 . . 109.5 ?
H33 C27 H32 . . 109.5 ?
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
O1 C10 . 1.433(6) ?
O1 C1 . 1.447(7) ?
O5 C26 . 1.354(7) ?
O5 C3 . 1.461(6) ?
O9 C26 . 1.196(7) ?
O8 C28 . 1.420(7) ?
O8 H40 . 0.8200 ?
O4 C20 . 1.400(9) ?
O4 C21 . 1.424(7) ?
O6 C16 . 1.205(8) ?
O3 C16 . 1.341(7) ?
O3 C14 . 1.432(6) ?
O7 C17 . 1.399(8) ?
O7 H39 . 0.8200 ?
O2 C12 . 1.454(8) ?
O2 C11 . 1.463(6) ?
C5 C6 . 1.533(7) ?
C5 C14 . 1.536(6) ?
C5 C10 . 1.549(7) ?
C5 C4 . 1.587(7) ?
C10 C9 . 1.517(7) ?
C10 H10 . 0.9800 ?
C9 C8 . 1.312(9) ?
C9 H9 . 0.9300 ?
C8 C7 . 1.500(10) ?
C8 C15 . 1.504(9) ?
C7 C6 . 1.528(9) ?
C7 H7 . 0.9700 ?
C7 H8 . 0.9700 ?
C6 H6 . 0.9700 ?
C6 H5 . 0.9700 ?
C15 H18 . 0.9600 ?
C15 H19 . 0.9600 ?
C15 H20 . 0.9600 ?
C4 C11 . 1.519(6) ?
C4 C13 . 1.531(6) ?
C4 C3 . 1.556(7) ?
C3 C2 . 1.517(7) ?
C3 H4 . 0.9800 ?
C2 C1 . 1.529(7) ?
C2 H3 . 0.9700 ?
C2 H2 . 0.9700 ?
C1 C11 . 1.494(8) ?
C1 H1 . 0.9800 ?
C11 C12 . 1.482(7) ?
C12 H12 . 0.9700 ?
C12 H11 . 0.9700 ?
C13 H13 . 0.9600 ?
C13 H14 . 0.9600 ?
C13 H15 . 0.9600 ?
C26 C25 . 1.490(8) ?
C25 C24 . 1.334(9) ?
C25 H31 . 0.9300 ?
C24 C23 . 1.436(9) ?
C24 H30 . 0.9300 ?
C23 C22 . 1.313(8) ?
C23 H29 . 0.9300 ?
C22 C21 . 1.493(9) ?
C22 H28 . 0.9300 ?
C21 C28 . 1.534(9) ?
C21 H27 . 0.9800 ?
C28 C29 . 1.511(10) ?
C28 H35 . 0.9800 ?
C29 H36 . 0.9600 ?
C29 H38 . 0.9600 ?
C29 H37 . 0.9600 ?
C20 C19 . 1.520(11) ?
C20 H26 . 0.9700 ?
C20 H25 . 0.9700 ?
C19 C18 . 1.504(9) ?
C19 H24 . 0.9700 ?
C19 H23 . 0.9700 ?
C18 C27 . 1.540(9) ?
C18 C17 . 1.547(9) ?
C18 H22 . 0.9800 ?
C17 C16 . 1.499(8) ?
C17 H21 . 0.9800 ?
C14 H16 . 0.9700 ?
C14 H17 . 0.9700 ?
C27 H34 . 0.9600 ?
C27 H33 . 0.9600 ?
C27 H32 . 0.9600 ?
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
_geom_hbond_publ_flag
O8 H40 O2 3_655 0.82 2.13 2.921(6) 160.9 yes
O7 H39 O8 4_466 0.82 1.99 2.785(7) 164.4 yes
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
C1 O1 C10 C9 . . . . 175.3(4) ?
C1 O1 C10 C5 . . . . 51.3(6) ?
C6 C5 C10 O1 . . . . 75.4(5) ?
C14 C5 C10 O1 . . . . -166.6(4) ?
C4 C5 C10 O1 . . . . -46.4(5) ?
C6 C5 C10 C9 . . . . -44.8(5) ?
C14 C5 C10 C9 . . . . 73.1(5) ?
C4 C5 C10 C9 . . . . -166.6(4) ?
O1 C10 C9 C8 . . . . -106.0(6) ?
C5 C10 C9 C8 . . . . 18.4(7) ?
C10 C9 C8 C7 . . . . -2.6(9) ?
C10 C9 C8 C15 . . . . 179.8(6) ?
C9 C8 C7 C6 . . . . 15.4(8) ?
C15 C8 C7 C6 . . . . -166.9(5) ?
C8 C7 C6 C5 . . . . -44.7(7) ?
C14 C5 C6 C7 . . . . -54.1(6) ?
C10 C5 C6 C7 . . . . 59.5(6) ?
C4 C5 C6 C7 . . . . 179.4(5) ?
C6 C5 C4 C11 . . . . -63.9(5) ?
C14 C5 C4 C11 . . . . 170.5(4) ?
C10 C5 C4 C11 . . . . 55.5(5) ?
C6 C5 C4 C13 . . . . 60.6(5) ?
C14 C5 C4 C13 . . . . -65.0(5) ?
C10 C5 C4 C13 . . . . 180.0(4) ?
C6 C5 C4 C3 . . . . -170.5(4) ?
C14 C5 C4 C3 . . . . 64.0(5) ?
C10 C5 C4 C3 . . . . -51.1(5) ?
C26 O5 C3 C2 . . . . -153.7(4) ?
C26 O5 C3 C4 . . . . 90.3(5) ?
C11 C4 C3 O5 . . . . 92.9(5) ?
C13 C4 C3 O5 . . . . -28.5(6) ?
C5 C4 C3 O5 . . . . -156.2(4) ?
C11 C4 C3 C2 . . . . -23.6(5) ?
C13 C4 C3 C2 . . . . -145.0(5) ?
C5 C4 C3 C2 . . . . 87.3(5) ?
O5 C3 C2 C1 . . . . -122.6(5) ?
C4 C3 C2 C1 . . . . -3.5(6) ?
C10 O1 C1 C11 . . . . -64.0(5) ?
C10 O1 C1 C2 . . . . 46.4(6) ?
C3 C2 C1 O1 . . . . -84.4(5) ?
C3 C2 C1 C11 . . . . 29.8(6) ?
C12 O2 C11 C1 . . . . 116.8(6) ?
C12 O2 C11 C4 . . . . -119.7(6) ?
O1 C1 C11 O2 . . . . -157.3(4) ?
C2 C1 C11 O2 . . . . 83.9(5) ?
O1 C1 C11 C12 . . . . -89.1(6) ?
C2 C1 C11 C12 . . . . 152.1(6) ?
O1 C1 C11 C4 . . . . 72.6(5) ?
C2 C1 C11 C4 . . . . -46.2(5) ?
C13 C4 C11 O2 . . . . 38.3(6) ?
C3 C4 C11 O2 . . . . -84.8(5) ?
C5 C4 C11 O2 . . . . 162.9(4) ?
C13 C4 C11 C12 . . . . -32.7(8) ?
C3 C4 C11 C12 . . . . -155.8(6) ?
C5 C4 C11 C12 . . . . 92.0(6) ?
C13 C4 C11 C1 . . . . 166.6(4) ?
C3 C4 C11 C1 . . . . 43.5(5) ?
C5 C4 C11 C1 . . . . -68.8(5) ?
C1 C11 C12 O2 . . . . -100.1(6) ?
C4 C11 C12 O2 . . . . 102.5(6) ?
C3 O5 C26 O9 . . . . -0.5(7) ?
C3 O5 C26 C25 . . . . 179.5(4) ?
O9 C26 C25 C24 . . . . -29.4(9) ?
O5 C26 C25 C24 . . . . 150.5(6) ?
C26 C25 C24 C23 . . . . -4.5(10) ?
C25 C24 C23 C22 . . . . -170.0(7) ?
C24 C23 C22 C21 . . . . 174.3(6) ?
C20 O4 C21 C22 . . . . -105.1(6) ?
C20 O4 C21 C28 . . . . 131.9(6) ?
C23 C22 C21 O4 . . . . 6.8(9) ?
C23 C22 C21 C28 . . . . 127.7(6) ?
O4 C21 C28 O8 . . . . -68.0(6) ?
C22 C21 C28 O8 . . . . 168.8(5) ?
O4 C21 C28 C29 . . . . 52.4(7) ?
C22 C21 C28 C29 . . . . -70.7(7) ?
C21 O4 C20 C19 . . . . 179.8(6) ?
O4 C20 C19 C18 . . . . -61.6(9) ?
C20 C19 C18 C27 . . . . 80.2(9) ?
C20 C19 C18 C17 . . . . -156.2(6) ?
C19 C18 C17 O7 . . . . -69.4(8) ?
C27 C18 C17 O7 . . . . 57.0(7) ?
C19 C18 C17 C16 . . . . 167.9(6) ?
C27 C18 C17 C16 . . . . -65.8(7) ?
C14 O3 C16 O6 . . . . -7.9(9) ?
C14 O3 C16 C17 . . . . 170.8(5) ?
O7 C17 C16 O6 . . . . -12.6(9) ?
C18 C17 C16 O6 . . . . 109.0(8) ?
O7 C17 C16 O3 . . . . 168.7(5) ?
C18 C17 C16 O3 . . . . -69.7(6) ?
C16 O3 C14 C5 . . . . 168.2(4) ?
C6 C5 C14 O3 . . . . -50.8(6) ?
C10 C5 C14 O3 . . . . -166.8(4) ?
C4 C5 C14 O3 . . . . 75.4(5) ?